#------------------------------------------------------------------------------
#$Date: 2021-10-31 01:55:05 +0300 (Sun, 31 Oct 2021) $
#$Revision: 270180 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708656.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_7708656
loop_
_publ_author_name
'Kote, Basvaraj S.'
'Kunchur, Harish S.'
'Radhakrishna, Latchupatula'
'Pandey, Madhusudan Kumar'
'Balakrishna, Maravanji Shivaramaiah'
_publ_section_title
;
 Group 11 metal complexes of a dinucleating triazole appended
 bisphosphine,
 1,4-bis(5-(diisopropylphosphaneyl)-1-phenyl-1H-1,2,3-triazol-4-yl)benzene
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02803K
_journal_year                    2021
_chemical_formula_moiety         'C34 H42 Cl2 Cu2 N6 P2, C H2 Cl2'
_chemical_formula_sum            'C35 H44 Cl4 Cu2 N6 P2'
_chemical_formula_weight         879.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-25
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2021-10-26 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.446(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1164(3)
_cell_length_b                   12.6359(3)
_cell_length_c                   26.3943(7)
_cell_measurement_reflns_used    17728
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.8540
_cell_measurement_theta_min      2.2490
_cell_volume                     3946.04(18)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            29108
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.358
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.464
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6918
_refine_ls_number_restraints     486
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0474P)²+2.6152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0966
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5720
_reflns_number_total             6918
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02803k2.cif
_cod_data_source_block           Compound-3
_cod_original_cell_volume        3946.06(17)
_cod_database_code               7708656
_shelx_shelxl_version_number     2014/7
_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   0.886
_shelx_estimated_absorpt_t_min   0.711
_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
 C35A-Cl3A = C35B-Cl3B = C35A-Cl4A = C35B-Cl4B
 1.76631 with sigma of 0.02
 Cl3A-Cl4A = Cl3B-Cl4B
 2.884384 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
5. Others
 Sof(Cl3B)=Sof(Cl4B)=Sof(C35B)=Sof(H35C)=Sof(H35D)=1-FVAR(1)
 Sof(Cl3A)=Sof(Cl4A)=Sof(C35A)=Sof(H35A)=Sof(H35B)=FVAR(1)
 1(DFIX)=FVAR(2)
 1(DFIX)=1.633*FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9), C23(H23), C26(H26)
6.b Secondary CH2 refined with riding coordinates:
 C35A(H35A,H35B), C35B(H35C,H35D)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
6.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.50768(3) 0.41002(3) 0.65782(2) 0.02953(12) Uani 1 1 d . U . . .
Cu2 Cu 0.36246(3) 0.57029(3) 0.67209(2) 0.02611(11) Uani 1 1 d . U . . .
Cl1 Cl 0.34168(6) 0.39086(5) 0.68516(3) 0.02772(17) Uani 1 1 d . U . . .
Cl2 Cl 0.55849(6) 0.58046(6) 0.68895(3) 0.02910(18) Uani 1 1 d . U . . .
P1 P 0.60912(6) 0.30253(6) 0.62228(3) 0.02204(17) Uani 1 1 d . U . . .
P2 P 0.23339(6) 0.69173(5) 0.67003(3) 0.02042(17) Uani 1 1 d . U . . .
N1 N 0.4278(2) 0.27892(18) 0.47628(9) 0.0252(5) Uani 1 1 d . U . . .
N2 N 0.5046(2) 0.20692(19) 0.47474(9) 0.0265(5) Uani 1 1 d . U . . .
N3 N 0.57895(19) 0.20799(18) 0.52119(9) 0.0221(5) Uani 1 1 d . U . . .
N4 N 0.04634(19) 0.66425(19) 0.52612(9) 0.0246(5) Uani 1 1 d . U . . .
N5 N -0.0204(2) 0.72669(19) 0.54530(9) 0.0255(5) Uani 1 1 d . U . . .
N6 N 0.03095(19) 0.74807(18) 0.59494(9) 0.0231(5) Uani 1 1 d . U . . .
C1 C 0.3428(2) 0.5865(2) 0.56601(10) 0.0201(5) Uani 1 1 d . U . . .
H1 H 0.3710 0.6522 0.5809 0.024 Uiso 1 1 calc R U . . .
C2 C 0.4179(2) 0.5087(2) 0.55708(10) 0.0217(6) Uani 1 1 d . U . . .
H2 H 0.4969 0.5216 0.5660 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3774(2) 0.4118(2) 0.53502(11) 0.0214(5) Uani 1 1 d . U . . .
C4 C 0.4533(2) 0.3278(2) 0.52358(11) 0.0209(5) Uani 1 1 d . U . . .
C5 C 0.5499(2) 0.2828(2) 0.55350(11) 0.0214(5) Uani 1 1 d . U . . .
C6 C 0.6178(3) 0.1660(2) 0.64854(12) 0.0299(6) Uani 1 1 d . U . . .
H6 H 0.6760 0.1259 0.6347 0.036 Uiso 1 1 calc R U . . .
C7 C 0.6513(3) 0.1666(3) 0.70741(13) 0.0484(9) Uani 1 1 d . U . . .
H7A H 0.7291 0.1923 0.7184 0.073 Uiso 1 1 calc R U . . .
H7B H 0.6462 0.0946 0.7205 0.073 Uiso 1 1 calc R U . . .
H7C H 0.6002 0.2132 0.7213 0.073 Uiso 1 1 calc R U . . .
C8 C 0.5036(3) 0.1119(3) 0.63055(15) 0.0447(9) Uani 1 1 d . U . . .
H8A H 0.4448 0.1539 0.6414 0.067 Uiso 1 1 calc R U . . .
H8B H 0.5063 0.0411 0.6460 0.067 Uiso 1 1 calc R U . . .
H8C H 0.4863 0.1057 0.5927 0.067 Uiso 1 1 calc R U . . .
C9 C 0.7552(2) 0.3484(2) 0.62559(12) 0.0280(6) Uani 1 1 d . U . . .
H9 H 0.7987 0.2903 0.6131 0.034 Uiso 1 1 calc R U . . .
C10 C 0.8133(3) 0.3769(3) 0.68150(13) 0.0445(9) Uani 1 1 d . U . . .
H10A H 0.7685 0.4304 0.6949 0.067 Uiso 1 1 calc R U . . .
H10B H 0.8889 0.4050 0.6820 0.067 Uiso 1 1 calc R U . . .
H10C H 0.8197 0.3134 0.7033 0.067 Uiso 1 1 calc R U . . .
C11 C 0.7537(3) 0.4442(3) 0.59058(13) 0.0381(8) Uani 1 1 d . U . . .
H11A H 0.7148 0.4261 0.5551 0.057 Uiso 1 1 calc R U . . .
H11B H 0.8315 0.4657 0.5907 0.057 Uiso 1 1 calc R U . . .
H11C H 0.7140 0.5027 0.6033 0.057 Uiso 1 1 calc R U . . .
C12 C 0.6734(2) 0.1357(2) 0.52717(11) 0.0237(6) Uani 1 1 d . U . . .
C13 C 0.7779(2) 0.1746(2) 0.52329(11) 0.0276(6) Uani 1 1 d . U . . .
H13 H 0.7889 0.2484 0.5193 0.033 Uiso 1 1 calc R U . . .
C14 C 0.8661(3) 0.1043(2) 0.52529(12) 0.0298(6) Uani 1 1 d . U . . .
H14 H 0.9384 0.1299 0.5226 0.036 Uiso 1 1 calc R U . . .
C15 C 0.8501(3) -0.0024(2) 0.53109(12) 0.0322(7) Uani 1 1 d . U . . .
H15 H 0.9111 -0.0503 0.5322 0.039 Uiso 1 1 calc R U . . .
C16 C 0.7453(3) -0.0401(2) 0.53524(13) 0.0340(7) Uani 1 1 d . U . . .
H16 H 0.7346 -0.1138 0.5395 0.041 Uiso 1 1 calc R U . . .
C17 C 0.6560(3) 0.0291(2) 0.53326(12) 0.0292(6) Uani 1 1 d . U . . .
H17 H 0.5838 0.0036 0.5361 0.035 Uiso 1 1 calc R U . . .
C18 C 0.2612(2) 0.3952(2) 0.52087(11) 0.0228(6) Uani 1 1 d . U . . .
H18 H 0.2329 0.3307 0.5047 0.027 Uiso 1 1 calc R U . . .
C19 C 0.1868(2) 0.4721(2) 0.53018(11) 0.0234(6) Uani 1 1 d . U . . .
H19 H 0.1078 0.4593 0.5208 0.028 Uiso 1 1 calc R U . . .
C20 C 0.2265(2) 0.5684(2) 0.55327(10) 0.0204(5) Uani 1 1 d . U . . .
C21 C 0.1413(2) 0.6446(2) 0.56333(10) 0.0204(5) Uani 1 1 d . U . . .
C22 C 0.1343(2) 0.6982(2) 0.60805(10) 0.0205(5) Uani 1 1 d . U . . .
C23 C 0.1436(3) 0.6633(2) 0.71684(11) 0.0279(6) Uani 1 1 d . U . . .
H23 H 0.0977 0.7273 0.7207 0.033 Uiso 1 1 calc R U . . .
C24 C 0.0648(3) 0.5712(2) 0.69688(13) 0.0357(7) Uani 1 1 d . U . . .
H24A H 0.0142 0.5913 0.6641 0.054 Uiso 1 1 calc R U . . .
H24B H 0.0199 0.5537 0.7225 0.054 Uiso 1 1 calc R U . . .
H24C H 0.1096 0.5095 0.6912 0.054 Uiso 1 1 calc R U . . .
C25 C 0.2188(3) 0.6354(3) 0.76918(12) 0.0351(7) Uani 1 1 d . U . . .
H25A H 0.2673 0.5754 0.7650 0.053 Uiso 1 1 calc R U . . .
H25B H 0.1715 0.6164 0.7936 0.053 Uiso 1 1 calc R U . . .
H25C H 0.2659 0.6965 0.7826 0.053 Uiso 1 1 calc R U . . .
C26 C 0.2889(3) 0.8283(2) 0.68131(12) 0.0284(6) Uani 1 1 d . U . . .
H26 H 0.2325 0.8724 0.6944 0.034 Uiso 1 1 calc R U . . .
C27 C 0.3997(3) 0.8273(3) 0.72215(15) 0.0461(9) Uani 1 1 d . U . . .
H27A H 0.3845 0.8063 0.7557 0.069 Uiso 1 1 calc R U . . .
H27B H 0.4333 0.8981 0.7250 0.069 Uiso 1 1 calc R U . . .
H27C H 0.4521 0.7767 0.7119 0.069 Uiso 1 1 calc R U . . .
C28 C 0.3080(3) 0.8765(3) 0.63124(14) 0.0426(8) Uani 1 1 d . U . . .
H28A H 0.3668 0.8366 0.6192 0.064 Uiso 1 1 calc R U . . .
H28B H 0.3318 0.9503 0.6374 0.064 Uiso 1 1 calc R U . . .
H28C H 0.2375 0.8736 0.6048 0.064 Uiso 1 1 calc R U . . .
C29 C -0.0344(3) 0.8039(2) 0.62636(12) 0.0296(6) Uani 1 1 d . U . . .
C30 C 0.0040(3) 0.8985(3) 0.64967(13) 0.0378(7) Uani 1 1 d . U . . .
H30 H 0.0724 0.9290 0.6446 0.045 Uiso 1 1 calc R U . . .
C31 C -0.0596(3) 0.9485(3) 0.68079(14) 0.0507(9) Uani 1 1 d . U . . .
H31 H -0.0342 1.0131 0.6978 0.061 Uiso 1 1 calc R U . . .
C32 C -0.1597(4) 0.9034(3) 0.68665(16) 0.0585(9) Uani 1 1 d . U . . .
H32 H -0.2020 0.9366 0.7086 0.070 Uiso 1 1 calc R U . . .
C33 C -0.1997(3) 0.8114(3) 0.66145(16) 0.0541(9) Uani 1 1 d . U . . .
H33 H -0.2705 0.7832 0.6648 0.065 Uiso 1 1 calc R U . . .
C34 C -0.1361(3) 0.7601(3) 0.63119(13) 0.0398(7) Uani 1 1 d . U . . .
H34 H -0.1620 0.6958 0.6140 0.048 Uiso 1 1 calc R U . . .
Cl3A Cl 0.1851(11) 0.1466(9) 0.5824(5) 0.0501(13) Uani 0.52(3) 1 d D U P A 1
Cl4A Cl 0.0210(6) 0.2104(12) 0.6401(3) 0.0665(16) Uani 0.52(3) 1 d D U P A 1
C35A C 0.1092(15) 0.2557(13) 0.5999(8) 0.0503(16) Uani 0.52(3) 1 d D U P A 1
H35A H 0.1626 0.3093 0.6184 0.060 Uiso 0.52(3) 1 calc R U P A 1
H35B H 0.0633 0.2890 0.5683 0.060 Uiso 0.52(3) 1 calc R U P A 1
Cl3B Cl 0.1784(12) 0.1264(10) 0.5892(5) 0.0561(19) Uani 0.48(3) 1 d D U P A 2
Cl4B Cl 0.0274(7) 0.2541(12) 0.6367(3) 0.0645(17) Uani 0.48(3) 1 d D U P A 2
C35B C 0.1265(17) 0.2522(14) 0.5961(9) 0.0471(16) Uani 0.48(3) 1 d D U P A 2
H35C H 0.0899 0.2799 0.5615 0.057 Uiso 0.48(3) 1 calc R U P A 2
H35D H 0.1903 0.2997 0.6109 0.057 Uiso 0.48(3) 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'
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
Cl1 Cu1 Cu2 53.57(2) . . ?
Cl1 Cu1 Cl2 99.73(3) . . ?
Cl2 Cu1 Cu2 53.43(2) . . ?
P1 Cu1 Cu2 162.29(3) . . ?
P1 Cu1 Cl1 133.29(3) . . ?
P1 Cu1 Cl2 126.57(3) . . ?
Cl1 Cu2 Cu1 52.78(2) . . ?
Cl1 Cu2 Cl2 99.50(3) . . ?
Cl2 Cu2 Cu1 53.96(2) . . ?
P2 Cu2 Cu1 170.44(3) . . ?
P2 Cu2 Cl1 126.28(3) . . ?
P2 Cu2 Cl2 131.53(3) . . ?
Cu1 Cl1 Cu2 73.65(2) . . ?
Cu2 Cl2 Cu1 72.61(2) . . ?
C5 P1 Cu1 112.18(9) . . ?
C5 P1 C6 102.96(13) . . ?
C5 P1 C9 104.96(13) . . ?
C6 P1 Cu1 114.30(10) . . ?
C9 P1 Cu1 114.11(10) . . ?
C9 P1 C6 107.33(14) . . ?
C22 P2 Cu2 112.72(9) . . ?
C22 P2 C23 103.97(13) . . ?
C22 P2 C26 104.51(13) . . ?
C23 P2 Cu2 111.60(10) . . ?
C23 P2 C26 108.62(14) . . ?
C26 P2 Cu2 114.65(10) . . ?
N2 N1 C4 108.7(2) . . ?
N1 N2 N3 107.7(2) . . ?
N2 N3 C5 111.1(2) . . ?
N2 N3 C12 116.6(2) . . ?
C5 N3 C12 132.2(2) . . ?
N5 N4 C21 109.1(2) . . ?
N4 N5 N6 107.6(2) . . ?
N5 N6 C22 110.8(2) . . ?
N5 N6 C29 117.3(2) . . ?
C22 N6 C29 131.2(2) . . ?
C2 C1 H1 119.8 . . ?
C2 C1 C20 120.4(2) . . ?
C20 C1 H1 119.8 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 122.5(2) . . ?
C18 C3 C2 119.1(3) . . ?
C18 C3 C4 118.3(2) . . ?
N1 C4 C3 118.9(2) . . ?
N1 C4 C5 109.4(2) . . ?
C5 C4 C3 131.7(3) . . ?
N3 C5 P1 128.1(2) . . ?
N3 C5 C4 103.1(2) . . ?
C4 C5 P1 128.0(2) . . ?
P1 C6 H6 108.8 . . ?
C7 C6 P1 111.1(2) . . ?
C7 C6 H6 108.8 . . ?
C7 C6 C8 110.2(3) . . ?
C8 C6 P1 109.1(2) . . ?
C8 C6 H6 108.8 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P1 C9 H9 108.8 . . ?
C10 C9 P1 110.9(2) . . ?
C10 C9 H9 108.8 . . ?
C11 C9 P1 109.6(2) . . ?
C11 C9 H9 108.8 . . ?
C11 C9 C10 109.9(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N3 118.9(3) . . ?
C17 C12 N3 119.5(3) . . ?
C17 C12 C13 121.5(3) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 118.9(3) . . ?
C12 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C3 C18 H18 119.8 . . ?
C19 C18 C3 120.5(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C1 C20 C19 118.8(3) . . ?
C1 C20 C21 124.0(2) . . ?
C19 C20 C21 117.2(2) . . ?
N4 C21 C20 120.2(2) . . ?
N4 C21 C22 109.2(2) . . ?
C22 C21 C20 130.4(3) . . ?
N6 C22 P2 129.6(2) . . ?
N6 C22 C21 103.3(2) . . ?
C21 C22 P2 126.9(2) . . ?
P2 C23 H23 109.4 . . ?
C24 C23 P2 109.4(2) . . ?
C24 C23 H23 109.4 . . ?
C25 C23 P2 109.2(2) . . ?
C25 C23 H23 109.4 . . ?
C25 C23 C24 110.1(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P2 C26 H26 108.8 . . ?
C27 C26 P2 109.8(2) . . ?
C27 C26 H26 108.8 . . ?
C28 C26 P2 110.6(2) . . ?
C28 C26 H26 108.8 . . ?
C28 C26 C27 110.0(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N6 120.4(3) . . ?
C30 C29 C34 121.9(3) . . ?
C34 C29 N6 117.8(3) . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.7(4) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.3(4) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.5(4) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.5(4) . . ?
C34 C33 H33 120.2 . . ?
C29 C34 C33 118.9(4) . . ?
C29 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
Cl3A C35A H35A 109.9 . . ?
Cl3A C35A H35B 109.9 . . ?
Cl4A C35A Cl3A 108.7(10) . . ?
Cl4A C35A H35A 109.9 . . ?
Cl4A C35A H35B 109.9 . . ?
H35A C35A H35B 108.3 . . ?
Cl3B C35B Cl4B 112.6(10) . . ?
Cl3B C35B H35C 109.1 . . ?
Cl3B C35B H35D 109.1 . . ?
Cl4B C35B H35C 109.1 . . ?
Cl4B C35B H35D 109.1 . . ?
H35C C35B H35D 107.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.7614(5) . ?
Cu1 Cl1 2.2915(8) . ?
Cu1 Cl2 2.3397(8) . ?
Cu1 P1 2.1754(8) . ?
Cu2 Cl1 2.3152(8) . ?
Cu2 Cl2 2.3239(8) . ?
Cu2 P2 2.1832(8) . ?
P1 C5 1.820(3) . ?
P1 C6 1.853(3) . ?
P1 C9 1.846(3) . ?
P2 C22 1.810(3) . ?
P2 C23 1.849(3) . ?
P2 C26 1.853(3) . ?
N1 N2 1.308(3) . ?
N1 C4 1.367(4) . ?
N2 N3 1.356(3) . ?
N3 C5 1.369(4) . ?
N3 C12 1.446(4) . ?
N4 N5 1.307(3) . ?
N4 C21 1.365(3) . ?
N5 N6 1.351(3) . ?
N6 C22 1.378(3) . ?
N6 C29 1.447(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.393(4) . ?
C1 C20 1.396(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(4) . ?
C3 C4 1.478(4) . ?
C3 C18 1.393(4) . ?
C4 C5 1.384(4) . ?
C6 H6 1.0000 . ?
C6 C7 1.519(4) . ?
C6 C8 1.525(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.535(4) . ?
C9 C11 1.521(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.383(4) . ?
C12 C17 1.378(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.383(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.399(4) . ?
C20 C21 1.477(4) . ?
C21 C22 1.379(4) . ?
C23 H23 1.0000 . ?
C23 C24 1.526(4) . ?
C23 C25 1.523(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.529(4) . ?
C26 C28 1.517(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.378(4) . ?
C29 C34 1.382(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(5) . ?
C34 H34 0.9500 . ?
Cl3A C35A 1.773(12) . ?
Cl4A C35A 1.756(12) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
Cl3B C35B 1.735(13) . ?
Cl4B C35B 1.773(11) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C9 H9 Cl4A 1.00 2.82 3.609(10) 136.3 1_655
C9 H9 Cl4B 1.00 2.74 3.460(8) 128.8 1_655
C10 H10B Cl4B 0.98 2.96 3.443(8) 111.7 1_655
C25 H25C Cl1 0.98 2.99 3.576(3) 119.6 2_556
C25 H25C Cl4A 0.98 2.93 3.650(9) 131.0 2_556
C27 H27A Cl4B 0.98 2.88 3.754(9) 148.2 2_556
C27 H27C Cl2 0.98 2.92 3.863(4) 162.4 .
C28 H28B Cl3B 0.98 3.00 3.594(13) 120.2 1_565
C35A H35A Cl1 0.99 2.69 3.63(2) 159.3 .
C35A H35B N4 0.99 2.63 3.60(2) 166.2 3_566
C35B H35C N4 0.99 2.63 3.61(2) 167.8 3_566
C35B H35D Cl1 0.99 2.64 3.57(2) 156.2 .
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 C5 N3 -167.6(2) . . . . ?
Cu1 P1 C5 C4 0.7(3) . . . . ?
Cu1 P1 C6 C7 -50.5(3) . . . . ?
Cu1 P1 C6 C8 71.1(2) . . . . ?
Cu1 P1 C9 C10 52.3(3) . . . . ?
Cu1 P1 C9 C11 -69.2(2) . . . . ?
Cu2 P2 C22 N6 165.8(2) . . . . ?
Cu2 P2 C22 C21 -7.7(3) . . . . ?
Cu2 P2 C23 C24 -72.9(2) . . . . ?
Cu2 P2 C23 C25 47.7(2) . . . . ?
Cu2 P2 C26 C27 -37.4(3) . . . . ?
Cu2 P2 C26 C28 84.2(2) . . . . ?
N1 N2 N3 C5 -0.3(3) . . . . ?
N1 N2 N3 C12 -178.2(2) . . . . ?
N1 C4 C5 P1 -169.7(2) . . . . ?
N1 C4 C5 N3 0.8(3) . . . . ?
N2 N1 C4 C3 -179.2(2) . . . . ?
N2 N1 C4 C5 -1.1(3) . . . . ?
N2 N3 C5 P1 170.2(2) . . . . ?
N2 N3 C5 C4 -0.4(3) . . . . ?
N2 N3 C12 C13 101.8(3) . . . . ?
N2 N3 C12 C17 -74.0(3) . . . . ?
N3 C12 C13 C14 -175.4(3) . . . . ?
N3 C12 C17 C16 175.4(3) . . . . ?
N4 N5 N6 C22 0.3(3) . . . . ?
N4 N5 N6 C29 -171.5(2) . . . . ?
N4 C21 C22 P2 175.5(2) . . . . ?
N4 C21 C22 N6 0.7(3) . . . . ?
N5 N4 C21 C20 174.6(2) . . . . ?
N5 N4 C21 C22 -0.5(3) . . . . ?
N5 N6 C22 P2 -175.2(2) . . . . ?
N5 N6 C22 C21 -0.6(3) . . . . ?
N5 N6 C29 C30 -122.7(3) . . . . ?
N5 N6 C29 C34 56.1(4) . . . . ?
N6 C29 C30 C31 -178.2(3) . . . . ?
N6 C29 C34 C33 179.4(3) . . . . ?
C1 C2 C3 C4 178.5(3) . . . . ?
C1 C2 C3 C18 1.7(4) . . . . ?
C1 C20 C21 N4 135.8(3) . . . . ?
C1 C20 C21 C22 -50.2(4) . . . . ?
C2 C1 C20 C19 -1.7(4) . . . . ?
C2 C1 C20 C21 177.4(3) . . . . ?
C2 C3 C4 N1 -133.3(3) . . . . ?
C2 C3 C4 C5 49.1(4) . . . . ?
C2 C3 C18 C19 -2.3(4) . . . . ?
C3 C4 C5 P1 8.1(5) . . . . ?
C3 C4 C5 N3 178.6(3) . . . . ?
C3 C18 C19 C20 0.9(4) . . . . ?
C4 N1 N2 N3 0.8(3) . . . . ?
C4 C3 C18 C19 -179.2(3) . . . . ?
C5 P1 C6 C7 -172.5(2) . . . . ?
C5 P1 C6 C8 -50.8(3) . . . . ?
C5 P1 C9 C10 175.5(2) . . . . ?
C5 P1 C9 C11 54.0(2) . . . . ?
C5 N3 C12 C13 -75.6(4) . . . . ?
C5 N3 C12 C17 108.5(3) . . . . ?
C6 P1 C5 N3 -44.2(3) . . . . ?
C6 P1 C5 C4 124.0(3) . . . . ?
C6 P1 C9 C10 -75.4(3) . . . . ?
C6 P1 C9 C11 163.1(2) . . . . ?
C9 P1 C5 N3 68.0(3) . . . . ?
C9 P1 C5 C4 -123.8(3) . . . . ?
C9 P1 C6 C7 77.1(3) . . . . ?
C9 P1 C6 C8 -161.3(2) . . . . ?
C12 N3 C5 P1 -12.3(4) . . . . ?
C12 N3 C5 C4 177.2(3) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C13 C12 C17 C16 -0.3(5) . . . . ?
C13 C14 C15 C16 -0.3(5) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C15 C16 C17 C12 -0.1(5) . . . . ?
C17 C12 C13 C14 0.4(5) . . . . ?
C18 C3 C4 N1 43.6(4) . . . . ?
C18 C3 C4 C5 -134.0(3) . . . . ?
C18 C19 C20 C1 1.1(4) . . . . ?
C18 C19 C20 C21 -178.1(3) . . . . ?
C19 C20 C21 N4 -45.2(4) . . . . ?
C19 C20 C21 C22 128.8(3) . . . . ?
C20 C1 C2 C3 0.3(4) . . . . ?
C20 C21 C22 P2 1.0(4) . . . . ?
C20 C21 C22 N6 -173.8(3) . . . . ?
C21 N4 N5 N6 0.2(3) . . . . ?
C22 P2 C23 C24 48.9(2) . . . . ?
C22 P2 C23 C25 169.5(2) . . . . ?
C22 P2 C26 C27 -161.3(2) . . . . ?
C22 P2 C26 C28 -39.7(3) . . . . ?
C22 N6 C29 C30 67.5(4) . . . . ?
C22 N6 C29 C34 -113.6(3) . . . . ?
C23 P2 C22 N6 44.8(3) . . . . ?
C23 P2 C22 C21 -128.7(3) . . . . ?
C23 P2 C26 C27 88.2(3) . . . . ?
C23 P2 C26 C28 -150.2(2) . . . . ?
C26 P2 C22 N6 -69.1(3) . . . . ?
C26 P2 C22 C21 117.5(3) . . . . ?
C26 P2 C23 C24 159.7(2) . . . . ?
C26 P2 C23 C25 -79.7(2) . . . . ?
C29 N6 C22 P2 -5.0(4) . . . . ?
C29 N6 C22 C21 169.7(3) . . . . ?
C29 C30 C31 C32 -1.2(5) . . . . ?
C30 C29 C34 C33 -1.7(5) . . . . ?
C30 C31 C32 C33 -1.6(6) . . . . ?
C31 C32 C33 C34 2.8(6) . . . . ?
C32 C33 C34 C29 -1.1(5) . . . . ?
C34 C29 C30 C31 2.9(5) . . . . ?
