#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:39:21 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302669 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/91/7719196.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_7719196
loop_
_publ_author_name
'Rakshit, Soumen'
'Mitra, Jyotirmoy'
'Saha, Rajat'
'Maji, Ram Chandra'
_publ_section_title
;
 Ligand-driven redox transformations and catalytic activities of
 mononuclear copper complexes: structural and spectroscopic insights.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13215
_journal_page_last               13227
_journal_paper_doi               10.1039/d5dt01511a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C6 H18 Cl Cu N4, F6 P'
_chemical_formula_sum            'C6 H18 Cl Cu F6 N4 P'
_chemical_formula_weight         390.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-05-30
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7221)
;
_audit_update_record
;
2025-06-24 deposited with the CCDC.	2025-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.6770(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.9677(4)
_cell_length_b                   7.6253(2)
_cell_length_c                   21.2441(5)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      32.67
_cell_measurement_theta_min      2.40
_cell_volume                     2748.45(12)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      139.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27218
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.250
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    1.961
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.5663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1074 before and 0.0754 after correction.
The Ratio of minimum to maximum transmission is 0.7583.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_description       needle
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         4812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0390P)²+7.1753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4256
_reflns_number_total             4812
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01511a2.cif
_cod_data_source_block           mo_ss241024_0m_a
_cod_depositor_comments
'Adding full bibliography for 7719193--7719197.cif.'
_cod_database_code               7719196
_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   0.828
_shelx_estimated_absorpt_t_min   0.591
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N4A) = Uanis(N2) = Uanis(N3) = Uanis(N8B) = Uanis(N5A) = Uanis(N7B)
3. Others
 Fixed Sof: N8B(0.3) H8BA(0.3) H8BB(0.3) N7B(0.3) H7BA(0.3) H7BB(0.3)
 N5A(0.25) H5AA(0.25) H5AB(0.25) N4A(0.7) H4AA(0.7) H4AB(0.7) N4B(0.3)
 H4BA(0.3) H4BB(0.3) C6B(0.4) H6BA(0.4) H6BB(0.4) N8A(0.7) H8AA(0.7) H8AB(0.7)
 N7A(0.7) H7AA(0.7) H7AB(0.7) N5B(0.75) H5BA(0.75) H5BB(0.75) C6A(0.6)
 H6AA(0.6) H6AB(0.6)
4.a Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), N8B(H8BA,H8BB), N2(H2A,H2B), N7B(H7BA,H7BB), N5A(H5AA,H5AB),
 C11(H11A,H11B), C1(H1A,H1B), C4(H4A,H4B), C2(H2C,H2D), C3(H3C,H3D), N4A(H4AA,
 H4AB), N4B(H4BA,H4BB), C6B(H6BA,H6BB), N8A(H8AA,H8AB), N7A(H7AA,H7AB),
 N5B(H5BA,H5BB), C6A(H6AA,H6AB)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Cu2 Cu 0.89228(2) 0.31525(5) 0.82012(2) 0.01889(12) Uani 1 1 d . . . . .
Cu1 Cu 0.35611(2) 0.85408(6) 0.33637(2) 0.02558(13) Uani 1 1 d . . . . .
Cl2 Cl 0.91940(5) 0.07169(11) 0.76175(4) 0.0324(2) Uani 1 1 d . . . . .
P1 P 0.61316(5) 0.61200(12) 0.38276(4) 0.0284(2) Uani 1 1 d . . . . .
Cl1 Cl 0.33405(6) 0.62833(13) 0.26861(5) 0.0407(2) Uani 1 1 d . . . . .
P2 P 0.85624(6) 0.43969(14) 0.54852(5) 0.0361(2) Uani 1 1 d . . . . .
F4 F 0.60239(17) 0.8198(3) 0.38307(13) 0.0551(7) Uani 1 1 d . . . . .
F3 F 0.52868(13) 0.5936(3) 0.34836(12) 0.0480(6) Uani 1 1 d . . . . .
F6 F 0.69724(14) 0.6316(4) 0.41502(13) 0.0533(7) Uani 1 1 d . . . . .
F1 F 0.62133(14) 0.4044(3) 0.38272(13) 0.0519(7) Uani 1 1 d . . . . .
F2 F 0.65320(15) 0.6212(4) 0.31510(11) 0.0549(7) Uani 1 1 d . . . . .
F5 F 0.57202(16) 0.6032(4) 0.44950(12) 0.0570(7) Uani 1 1 d . . . . .
N6 N 0.87042(16) 0.5392(3) 0.87060(12) 0.0222(6) Uani 1 1 d . . . . .
F10 F 0.80231(17) 0.4811(4) 0.60776(11) 0.0569(7) Uani 1 1 d . . . . .
N1 N 0.37389(16) 1.0546(4) 0.40069(13) 0.0240(6) Uani 1 1 d . . . . .
N3 N 0.45830(18) 0.9585(4) 0.29475(15) 0.0333(4) Uani 1 1 d . . . . .
H3A H 0.500320 0.887366 0.302724 0.040 Uiso 1 1 calc R U . . .
H3B H 0.451376 0.966386 0.252306 0.040 Uiso 1 1 calc R U . . .
F9 F 0.8573(2) 0.6411(4) 0.53197(15) 0.0770(10) Uani 1 1 d . . . . .
F8 F 0.77764(17) 0.4115(5) 0.50856(13) 0.0722(9) Uani 1 1 d . . . . .
F11 F 0.93166(17) 0.4635(5) 0.59218(16) 0.0789(10) Uani 1 1 d . . . . .
N8B N 0.858(3) 0.460(8) 0.743(3) 0.0333(4) Uani 0.3 1 d . . P A 1
H8BA H 0.888011 0.433124 0.709115 0.040 Uiso 0.3 1 calc R U P A 1
H8BB H 0.806468 0.439004 0.733028 0.040 Uiso 0.3 1 calc R U P A 1
N2 N 0.37620(18) 0.6927(4) 0.41373(14) 0.0333(4) Uani 1 1 d . . . . .
H2A H 0.330635 0.638046 0.424487 0.040 Uiso 1 1 calc R U . . .
H2B H 0.412306 0.609154 0.403916 0.040 Uiso 1 1 calc R U . . .
N7B N 0.800(2) 0.212(7) 0.869(3) 0.0333(4) Uani 0.3 1 d . . P A 1
H7BA H 0.769183 0.147139 0.842875 0.040 Uiso 0.3 1 calc R U P A 1
H7BB H 0.818809 0.141817 0.900425 0.040 Uiso 0.3 1 calc R U P A 1
N5A N 1.011(2) 0.320(7) 0.860(2) 0.0333(4) Uani 0.25 1 d . . P A 1
H5AA H 1.025878 0.212494 0.874355 0.040 Uiso 0.25 1 calc R U P A 1
H5AB H 1.046464 0.361119 0.832374 0.040 Uiso 0.25 1 calc R U P A 1
F7 F 0.9067(2) 0.3967(6) 0.48941(19) 0.1058(15) Uani 1 1 d . . . . .
F12 F 0.8544(2) 0.2385(4) 0.5649(2) 0.1016(13) Uani 1 1 d . . . . .
C12 C 0.7535(2) 0.3656(5) 0.89638(18) 0.0302(8) Uani 1 1 d . . . . .
H12A H 0.723(2) 0.419(6) 0.869(2) 0.036 Uiso 1 1 d . U . . .
H12B H 0.720(2) 0.323(5) 0.927(2) 0.036 Uiso 1 1 d . U . . .
C11 C 0.8145(2) 0.4923(5) 0.92129(17) 0.0306(8) Uani 1 1 d . . . . .
H11A H 0.788298 0.599499 0.936881 0.037 Uiso 1 1 calc R U . . .
H11B H 0.843747 0.438101 0.956916 0.037 Uiso 1 1 calc R U . . .
C10 C 0.9983(2) 0.4503(6) 0.91543(18) 0.0340(8) Uani 1 1 d . . . . .
C1 C 0.3661(2) 0.9766(5) 0.46410(16) 0.0319(8) Uani 1 1 d . . . . .
H1A H 0.309635 0.964607 0.474371 0.038 Uiso 1 1 calc R U . . .
H1B H 0.390930 1.054939 0.495770 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3118(2) 1.1903(5) 0.39003(19) 0.0340(8) Uani 1 1 d . . . . .
C4 C 0.4728(2) 1.1349(5) 0.32180(19) 0.0387(9) Uani 1 1 d . . . . .
H4A H 0.439040 1.222774 0.300251 0.046 Uiso 1 1 calc R U . . .
H4B H 0.528572 1.168675 0.316076 0.046 Uiso 1 1 calc R U . . .
C9 C 0.9468(2) 0.6034(5) 0.8969(2) 0.0362(9) Uani 1 1 d . . . . .
H9A H 0.934(3) 0.667(6) 0.930(2) 0.043 Uiso 1 1 d . U . . .
H9B H 0.974(3) 0.669(6) 0.861(2) 0.043 Uiso 1 1 d . U . . .
C7 C 0.8351(3) 0.6697(5) 0.82662(19) 0.0360(9) Uani 1 1 d . . . . .
H7A H 0.850(2) 0.781(6) 0.846(2) 0.043 Uiso 1 1 d . U . . .
H7B H 0.777(3) 0.644(6) 0.822(2) 0.043 Uiso 1 1 d . U . . .
C8 C 0.8699(3) 0.6498(5) 0.76252(19) 0.0361(9) Uani 1 1 d . . . . .
H8A H 0.843(3) 0.716(6) 0.734(2) 0.043 Uiso 1 1 d . U . . .
H8B H 0.923(3) 0.677(6) 0.761(2) 0.043 Uiso 1 1 d . U . . .
C2 C 0.4053(2) 0.7980(5) 0.46673(17) 0.0339(8) Uani 1 1 d . . . . .
H2C H 0.463242 0.811251 0.464249 0.041 Uiso 1 1 calc R U . . .
H2D H 0.392859 0.739075 0.506936 0.041 Uiso 1 1 calc R U . . .
C3 C 0.4538(2) 1.1286(5) 0.39112(18) 0.0350(8) Uani 1 1 d . . . . .
H3C H 0.493330 1.055477 0.413505 0.042 Uiso 1 1 calc R U . . .
H3D H 0.456315 1.248511 0.408938 0.042 Uiso 1 1 calc R U . . .
N4A N 0.2609(3) 1.0056(6) 0.3092(2) 0.0333(4) Uani 0.7 1 d . . P B 1
H4AA H 0.273374 1.072717 0.275326 0.040 Uiso 0.7 1 calc R U P B 1
H4AB H 0.219211 0.936114 0.298533 0.040 Uiso 0.7 1 calc R U P B 1
N4B N 0.2371(6) 0.9292(16) 0.3401(5) 0.037(3) Uani 0.3 1 d . . P B -1
H4BA H 0.219108 0.955716 0.300664 0.045 Uiso 0.3 1 calc R U P B -1
H4BB H 0.207681 0.838949 0.355109 0.045 Uiso 0.3 1 calc R U P B -1
C6B C 0.2288(13) 1.083(3) 0.3812(9) 0.033(4) Uani 0.4 1 d . . P B -1
H6BA H 0.210368 1.043727 0.422968 0.040 Uiso 0.4 1 calc R U P B -1
H6BB H 0.188402 1.162250 0.363110 0.040 Uiso 0.4 1 calc R U P B -1
N8A N 0.8685(14) 0.471(3) 0.7428(11) 0.035(3) Uani 0.7 1 d . . P A -1
H8AA H 0.905291 0.452312 0.712672 0.042 Uiso 0.7 1 calc R U P A -1
H8AB H 0.820277 0.443375 0.726287 0.042 Uiso 0.7 1 calc R U P A -1
N7A N 0.7893(7) 0.222(2) 0.8635(9) 0.029(3) Uani 0.7 1 d . . P A -1
H7AA H 0.755210 0.179188 0.833916 0.034 Uiso 0.7 1 calc R U P A -1
H7AB H 0.801527 0.134570 0.890945 0.034 Uiso 0.7 1 calc R U P A -1
N5B N 0.9991(5) 0.3310(19) 0.8635(7) 0.0289(17) Uani 0.75 1 d . . P A -1
H5BA H 1.013501 0.222697 0.877524 0.035 Uiso 0.75 1 calc R U P A -1
H5BB H 1.035627 0.367003 0.835252 0.035 Uiso 0.75 1 calc R U P A -1
C6A C 0.2411(9) 1.117(2) 0.3630(6) 0.030(3) Uani 0.6 1 d . . P B 1
H6AA H 0.205562 1.212930 0.348951 0.036 Uiso 0.6 1 calc R U P B 1
H6AB H 0.213256 1.047036 0.395025 0.036 Uiso 0.6 1 calc R U P B 1
H5A H 0.305(2) 1.265(5) 0.4278(17) 0.024(9) Uiso 1 1 d . . . . .
H5B H 0.330(3) 1.272(6) 0.357(2) 0.044(12) Uiso 1 1 d . . . . .
H10A H 1.046(2) 0.488(5) 0.9311(18) 0.032(10) Uiso 1 1 d . . . . .
H10B H 0.980(3) 0.396(7) 0.947(3) 0.068(17) Uiso 1 1 d . . . . .
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'
F F 0.0171 0.0103 '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
N6 Cu2 Cl2 178.00(8) . . ?
N6 Cu2 N8B 85(2) . . ?
N6 Cu2 N5A 87.3(13) . . ?
N6 Cu2 N8A 84.5(7) . . ?
N6 Cu2 N7A 84.0(5) . . ?
N8B Cu2 Cl2 93(2) . . ?
N8B Cu2 N5A 124(2) . . ?
N8B Cu2 N8A 5(2) . . ?
N8B Cu2 N7A 107.5(16) . . ?
N7B Cu2 Cl2 97.1(16) . . ?
N7B Cu2 N6 84.9(16) . . ?
N7B Cu2 N8B 114(2) . . ?
N7B Cu2 N5A 121.0(18) . . ?
N7B Cu2 N8A 118.9(14) . . ?
N7B Cu2 N7A 6.2(17) . . ?
N5A Cu2 Cl2 92.1(13) . . ?
N8A Cu2 Cl2 94.2(7) . . ?
N8A Cu2 N5A 118.3(15) . . ?
N8A Cu2 N7A 112.7(7) . . ?
N7A Cu2 Cl2 97.9(5) . . ?
N7A Cu2 N5A 127.0(14) . . ?
N5B Cu2 Cl2 96.3(3) . . ?
N5B Cu2 N6 83.1(3) . . ?
N5B Cu2 N8B 125.1(16) . . ?
N5B Cu2 N7B 118.4(13) . . ?
N5B Cu2 N5A 4.6(15) . . ?
N5B Cu2 N8A 119.6(7) . . ?
N5B Cu2 N7A 124.2(6) . . ?
N1 Cu1 Cl1 177.82(8) . . ?
N1 Cu1 N3 83.34(12) . . ?
N1 Cu1 N2 83.91(12) . . ?
N1 Cu1 N4B 84.6(3) . . ?
N3 Cu1 Cl1 98.64(9) . . ?
N2 Cu1 Cl1 94.40(9) . . ?
N2 Cu1 N3 115.25(12) . . ?
N2 Cu1 N4B 106.3(4) . . ?
N4A Cu1 Cl1 97.14(13) . . ?
N4A Cu1 N1 83.04(15) . . ?
N4A Cu1 N3 108.42(17) . . ?
N4A Cu1 N2 132.34(17) . . ?
N4A Cu1 N4B 26.9(4) . . ?
N4B Cu1 Cl1 94.5(3) . . ?
N4B Cu1 N3 135.0(4) . . ?
F4 P1 F3 89.25(15) . . ?
F4 P1 F2 90.57(16) . . ?
F6 P1 F4 90.41(15) . . ?
F6 P1 F3 178.57(15) . . ?
F6 P1 F1 90.92(15) . . ?
F6 P1 F2 89.70(15) . . ?
F6 P1 F5 91.20(15) . . ?
F1 P1 F4 178.41(16) . . ?
F1 P1 F3 89.44(14) . . ?
F1 P1 F2 90.31(15) . . ?
F1 P1 F5 89.85(15) . . ?
F2 P1 F3 88.92(14) . . ?
F5 P1 F4 89.25(15) . . ?
F5 P1 F3 90.18(15) . . ?
F5 P1 F2 179.09(15) . . ?
F9 P2 F10 89.52(17) . . ?
F9 P2 F8 91.4(2) . . ?
F9 P2 F11 90.4(2) . . ?
F8 P2 F10 87.86(16) . . ?
F11 P2 F10 88.99(17) . . ?
F11 P2 F8 176.34(19) . . ?
F7 P2 F10 178.21(18) . . ?
F7 P2 F9 91.0(2) . . ?
F7 P2 F8 90.40(18) . . ?
F7 P2 F11 92.7(2) . . ?
F7 P2 F12 89.2(2) . . ?
F12 P2 F10 90.3(2) . . ?
F12 P2 F9 179.6(2) . . ?
F12 P2 F8 88.2(2) . . ?
F12 P2 F11 90.0(2) . . ?
C11 N6 Cu2 107.4(2) . . ?
C11 N6 C9 111.5(3) . . ?
C9 N6 Cu2 107.9(2) . . ?
C7 N6 Cu2 107.6(2) . . ?
C7 N6 C11 111.1(3) . . ?
C7 N6 C9 111.1(3) . . ?
C1 N1 Cu1 106.9(2) . . ?
C1 N1 C5 110.3(3) . . ?
C1 N1 C3 111.6(3) . . ?
C5 N1 Cu1 108.4(2) . . ?
C3 N1 Cu1 108.5(2) . . ?
C3 N1 C5 111.1(3) . . ?
Cu1 N3 H3A 110.1 . . ?
Cu1 N3 H3B 110.1 . . ?
H3A N3 H3B 108.4 . . ?
C4 N3 Cu1 108.2(2) . . ?
C4 N3 H3A 110.1 . . ?
C4 N3 H3B 110.1 . . ?
Cu2 N8B H8BA 110.8 . . ?
Cu2 N8B H8BB 110.8 . . ?
H8BA N8B H8BB 108.8 . . ?
C8 N8B Cu2 105(4) . . ?
C8 N8B H8BA 110.8 . . ?
C8 N8B H8BB 110.8 . . ?
Cu1 N2 H2A 109.8 . . ?
Cu1 N2 H2B 109.8 . . ?
H2A N2 H2B 108.2 . . ?
C2 N2 Cu1 109.5(2) . . ?
C2 N2 H2A 109.8 . . ?
C2 N2 H2B 109.8 . . ?
Cu2 N7B H7BA 110.2 . . ?
Cu2 N7B H7BB 110.2 . . ?
H7BA N7B H7BB 108.5 . . ?
C12 N7B Cu2 108(3) . . ?
C12 N7B H7BA 110.2 . . ?
C12 N7B H7BB 110.2 . . ?
Cu2 N5A H5AA 111.8 . . ?
Cu2 N5A H5AB 111.8 . . ?
H5AA N5A H5AB 109.5 . . ?
C10 N5A Cu2 100.1(19) . . ?
C10 N5A H5AA 111.8 . . ?
C10 N5A H5AB 111.8 . . ?
N7B C12 H12A 114(3) . . ?
N7B C12 H12B 109(3) . . ?
H12A C12 H12B 105(4) . . ?
C11 C12 N7B 105.3(17) . . ?
C11 C12 H12A 109(3) . . ?
C11 C12 H12B 114(3) . . ?
N7A C12 N7B 8(2) . . ?
N7A C12 H12A 107(3) . . ?
N7A C12 H12B 110(3) . . ?
N7A C12 C11 111.5(6) . . ?
N6 C11 C12 110.0(3) . . ?
N6 C11 H11A 109.7 . . ?
N6 C11 H11B 109.7 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N5A C10 H10A 110(3) . . ?
N5A C10 H10B 110(4) . . ?
C9 C10 N5A 112.5(18) . . ?
C9 C10 H10A 111(3) . . ?
C9 C10 H10B 112(4) . . ?
N5B C10 N5A 7.2(19) . . ?
N5B C10 C9 107.6(6) . . ?
N5B C10 H10A 117(3) . . ?
N5B C10 H10B 108(4) . . ?
H10A C10 H10B 101(4) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 C2 110.5(3) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N1 C5 C6B 105.9(8) . . ?
N1 C5 H5A 111(2) . . ?
N1 C5 H5B 109(3) . . ?
C6B C5 H5A 106(2) . . ?
C6B C5 H5B 120(3) . . ?
C6A C5 N1 112.1(7) . . ?
C6A C5 C6B 17.7(8) . . ?
C6A C5 H5A 116(2) . . ?
C6A C5 H5B 103(3) . . ?
H5A C5 H5B 105(3) . . ?
N3 C4 H4A 110.1 . . ?
N3 C4 H4B 110.1 . . ?
N3 C4 C3 108.2(3) . . ?
H4A C4 H4B 108.4 . . ?
C3 C4 H4A 110.1 . . ?
C3 C4 H4B 110.1 . . ?
N6 C9 C10 110.0(3) . . ?
N6 C9 H9A 105(3) . . ?
N6 C9 H9B 106(2) . . ?
C10 C9 H9A 112(3) . . ?
C10 C9 H9B 108(2) . . ?
H9A C9 H9B 116(4) . . ?
N6 C7 H7A 102(3) . . ?
N6 C7 H7B 109(3) . . ?
N6 C7 C8 110.0(3) . . ?
H7A C7 H7B 117(4) . . ?
C8 C7 H7A 112(3) . . ?
C8 C7 H7B 107(2) . . ?
N8B C8 H8A 107(4) . . ?
N8B C8 H8B 109(4) . . ?
C7 C8 N8B 107(2) . . ?
C7 C8 H8A 111(3) . . ?
C7 C8 H8B 114(3) . . ?
H8A C8 H8B 109(4) . . ?
N8A C8 N8B 7(3) . . ?
N8A C8 C7 111.0(9) . . ?
N8A C8 H8A 109(3) . . ?
N8A C8 H8B 102(3) . . ?
N2 C2 C1 108.7(3) . . ?
N2 C2 H2C 110.0 . . ?
N2 C2 H2D 110.0 . . ?
C1 C2 H2C 110.0 . . ?
C1 C2 H2D 110.0 . . ?
H2C C2 H2D 108.3 . . ?
N1 C3 C4 110.5(3) . . ?
N1 C3 H3C 109.5 . . ?
N1 C3 H3D 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C4 C3 H3D 109.5 . . ?
H3C C3 H3D 108.1 . . ?
Cu1 N4A H4AA 110.3 . . ?
Cu1 N4A H4AB 110.3 . . ?
H4AA N4A H4AB 108.6 . . ?
N4B N4A Cu1 78.8(7) . . ?
N4B N4A H4AA 167.4 . . ?
N4B N4A H4AB 59.3 . . ?
N4B N4A C6B 57.9(10) . . ?
N4B N4A C6A 73.8(8) . . ?
C6B N4A Cu1 101.3(8) . . ?
C6B N4A H4AA 125.9 . . ?
C6B N4A H4AB 99.6 . . ?
C6A N4A Cu1 107.0(7) . . ?
C6A N4A H4AA 110.3 . . ?
C6A N4A H4AB 110.3 . . ?
C6A N4A C6B 15.9(10) . . ?
Cu1 N4B H4BA 109.7 . . ?
Cu1 N4B H4BB 109.7 . . ?
N4A N4B Cu1 74.3(7) . . ?
N4A N4B H4BA 51.8 . . ?
N4A N4B H4BB 158.0 . . ?
N4A N4B C6B 88.1(11) . . ?
N4A N4B C6A 68.4(9) . . ?
H4BA N4B H4BB 108.2 . . ?
C6B N4B Cu1 109.7(10) . . ?
C6B N4B H4BA 109.7 . . ?
C6B N4B H4BB 109.7 . . ?
C6B N4B C6A 19.8(7) . . ?
C6A N4B Cu1 103.3(8) . . ?
C6A N4B H4BA 95.7 . . ?
C6A N4B H4BB 128.7 . . ?
C5 C6B N4A 89.6(9) . . ?
C5 C6B H6BA 109.1 . . ?
C5 C6B H6BB 109.1 . . ?
N4A C6B H6BA 142.7 . . ?
N4A C6B H6BB 95.1 . . ?
N4B C6B C5 112.3(13) . . ?
N4B C6B N4A 34.0(7) . . ?
N4B C6B H6BA 109.1 . . ?
N4B C6B H6BB 109.1 . . ?
H6BA C6B H6BB 107.9 . . ?
C6A C6B C5 58(4) . . ?
C6A C6B N4A 51(4) . . ?
C6A C6B N4B 85(4) . . ?
C6A C6B H6BA 164.4 . . ?
C6A C6B H6BB 71.2 . . ?
Cu2 N8A H8AA 110.1 . . ?
Cu2 N8A H8AB 110.1 . . ?
C8 N8A Cu2 108.2(13) . . ?
C8 N8A H8AA 110.1 . . ?
C8 N8A H8AB 110.1 . . ?
H8AA N8A H8AB 108.4 . . ?
Cu2 N7A H7AA 110.0 . . ?
Cu2 N7A H7AB 110.0 . . ?
C12 N7A Cu2 108.3(9) . . ?
C12 N7A H7AA 110.0 . . ?
C12 N7A H7AB 110.0 . . ?
H7AA N7A H7AB 108.4 . . ?
Cu2 N5B H5BA 109.3 . . ?
Cu2 N5B H5BB 109.3 . . ?
C10 N5B Cu2 111.8(5) . . ?
C10 N5B H5BA 109.3 . . ?
C10 N5B H5BB 109.3 . . ?
H5BA N5B H5BB 107.9 . . ?
C5 C6A N4A 109.8(9) . . ?
C5 C6A N4B 122.0(12) . . ?
C5 C6A H6AA 109.7 . . ?
C5 C6A H6AB 109.7 . . ?
N4A C6A N4B 37.9(6) . . ?
N4A C6A H6AA 109.7 . . ?
N4A C6A H6AB 109.7 . . ?
N4B C6A H6AA 125.1 . . ?
N4B C6A H6AB 71.9 . . ?
C6B C6A C5 104(5) . . ?
C6B C6A N4A 113(5) . . ?
C6B C6A N4B 75(4) . . ?
C6B C6A H6AA 110.8 . . ?
C6B C6A H6AB 5.8 . . ?
H6AA C6A H6AB 108.2 . . ?
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
Cu2 Cl2 2.2831(9) . ?
Cu2 N6 2.053(3) . ?
Cu2 N8B 2.05(6) . ?
Cu2 N7B 2.04(5) . ?
Cu2 N5A 2.17(5) . ?
Cu2 N8A 2.06(2) . ?
Cu2 N7A 2.108(16) . ?
Cu2 N5B 2.027(11) . ?
Cu1 Cl1 2.2722(10) . ?
Cu1 N1 2.070(3) . ?
Cu1 N3 2.111(3) . ?
Cu1 N2 2.078(3) . ?
Cu1 N4A 2.063(5) . ?
Cu1 N4B 2.102(10) . ?
P1 F4 1.595(2) . ?
P1 F3 1.607(2) . ?
P1 F6 1.582(2) . ?
P1 F1 1.589(3) . ?
P1 F2 1.599(2) . ?
P1 F5 1.589(2) . ?
P2 F10 1.596(3) . ?
P2 F9 1.576(3) . ?
P2 F8 1.587(3) . ?
P2 F11 1.582(3) . ?
P2 F7 1.563(3) . ?
P2 F12 1.573(3) . ?
N6 C11 1.487(4) . ?
N6 C9 1.488(5) . ?
N6 C7 1.486(5) . ?
N1 C1 1.480(4) . ?
N1 C5 1.492(4) . ?
N1 C3 1.485(5) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C4 1.482(5) . ?
N8B H8BA 0.9100 . ?
N8B H8BB 0.9100 . ?
N8B C8 1.52(7) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C2 1.464(5) . ?
N7B H7BA 0.9100 . ?
N7B H7BB 0.9100 . ?
N7B C12 1.53(5) . ?
N5A H5AA 0.9100 . ?
N5A H5AB 0.9100 . ?
N5A C10 1.55(5) . ?
C12 H12A 0.87(4) . ?
C12 H12B 0.93(4) . ?
C12 C11 1.508(5) . ?
C12 N7A 1.435(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C10 C9 1.507(6) . ?
C10 N5B 1.430(13) . ?
C10 H10A 0.92(4) . ?
C10 H10B 0.85(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.516(5) . ?
C5 C6B 1.64(2) . ?
C5 C6A 1.437(17) . ?
C5 H5A 0.99(4) . ?
C5 H5B 1.00(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.512(5) . ?
C9 H9A 0.88(5) . ?
C9 H9B 1.03(5) . ?
C7 H7A 0.98(5) . ?
C7 H7B 1.01(5) . ?
C7 C8 1.499(5) . ?
C8 H8A 0.91(5) . ?
C8 H8B 0.93(5) . ?
C8 N8A 1.43(3) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
N4A H4AA 0.9100 . ?
N4A H4AB 0.9100 . ?
N4A N4B 0.969(13) . ?
N4A C6B 1.73(2) . ?
N4A C6A 1.467(16) . ?
N4B H4BA 0.9100 . ?
N4B H4BB 0.9100 . ?
N4B C6B 1.47(3) . ?
N4B C6A 1.52(2) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B C6A 0.514(18) . ?
N8A H8AA 0.9100 . ?
N8A H8AB 0.9100 . ?
N7A H7AA 0.9100 . ?
N7A H7AB 0.9100 . ?
N5B H5BA 0.9100 . ?
N5B H5BB 0.9100 . ?
C6A H6AA 0.9900 . ?
C6A H6AB 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
Cu2 N6 C11 C12 -39.7(3) . . . . ?
Cu2 N6 C9 C10 -36.2(4) . . . . ?
Cu2 N6 C7 C8 -34.5(4) . . . . ?
Cu2 N8B C8 C7 -47(3) . . . . ?
Cu2 N8B C8 N8A 80(28) . . . . ?
Cu2 N7B C12 C11 -43(2) . . . . ?
Cu2 N7B C12 N7A 97(19) . . . . ?
Cu2 N5A C10 C9 -41(2) . . . . ?
Cu2 N5A C10 N5B 8(18) . . . . ?
Cu1 N1 C1 C2 40.6(3) . . . . ?
Cu1 N1 C5 C6B 44.6(8) . . . . ?
Cu1 N1 C5 C6A 27.0(5) . . . . ?
Cu1 N1 C3 C4 38.0(3) . . . . ?
Cu1 N3 C4 C3 38.8(4) . . . . ?
Cu1 N2 C2 C1 34.5(3) . . . . ?
Cu1 N4A N4B C6B 111.1(10) . . . . ?
Cu1 N4A N4B C6A 111.6(7) . . . . ?
Cu1 N4A C6B C5 64.7(8) . . . . ?
Cu1 N4A C6B N4B -68.9(9) . . . . ?
Cu1 N4A C6B C6A 113(5) . . . . ?
Cu1 N4A C6A C5 44.5(9) . . . . ?
Cu1 N4A C6A N4B -72.5(7) . . . . ?
Cu1 N4A C6A C6B -71(5) . . . . ?
Cu1 N4B C6B C5 21.1(15) . . . . ?
Cu1 N4B C6B N4A 72.6(8) . . . . ?
Cu1 N4B C6B C6A 74(4) . . . . ?
Cu1 N4B C6A C5 -14.3(11) . . . . ?
Cu1 N4B C6A N4A 66.9(7) . . . . ?
Cu1 N4B C6A C6B -112(4) . . . . ?
N6 C7 C8 N8B 55(2) . . . . ?
N6 C7 C8 N8A 49.3(11) . . . . ?
N1 C1 C2 N2 -50.9(4) . . . . ?
N1 C5 C6B N4A -70.1(8) . . . . ?
N1 C5 C6B N4B -44.1(14) . . . . ?
N1 C5 C6B C6A -113(4) . . . . ?
N1 C5 C6A N4A -48.3(9) . . . . ?
N1 C5 C6A N4B -8.2(11) . . . . ?
N1 C5 C6A C6B 73(5) . . . . ?
N3 C4 C3 N1 -51.9(4) . . . . ?
N8B C8 N8A Cu2 -93(28) . . . . ?
N7B C12 C11 N6 55(2) . . . . ?
N7B C12 N7A Cu2 -75(18) . . . . ?
N5A C10 C9 N6 55(2) . . . . ?
N5A C10 N5B Cu2 -171(21) . . . . ?
C11 N6 C9 C10 81.5(4) . . . . ?
C11 N6 C7 C8 -151.8(3) . . . . ?
C11 C12 N7A Cu2 -32.3(10) . . . . ?
C1 N1 C5 C6B -72.1(8) . . . . ?
C1 N1 C5 C6A -89.7(5) . . . . ?
C1 N1 C3 C4 155.5(3) . . . . ?
C5 N1 C1 C2 158.2(3) . . . . ?
C5 N1 C3 C4 -80.9(4) . . . . ?
C5 C6B C6A N4A 119(4) . . . . ?
C5 C6B C6A N4B 119.9(16) . . . . ?
C9 N6 C11 C12 -157.7(3) . . . . ?
C9 N6 C7 C8 83.5(4) . . . . ?
C9 C10 N5B Cu2 -38.0(9) . . . . ?
C7 N6 C11 C12 77.8(4) . . . . ?
C7 N6 C9 C10 -153.9(3) . . . . ?
C7 C8 N8A Cu2 -37.7(13) . . . . ?
C3 N1 C1 C2 -77.8(4) . . . . ?
C3 N1 C5 C6B 163.6(7) . . . . ?
C3 N1 C5 C6A 146.0(5) . . . . ?
N4A N4B C6B C5 -51.5(13) . . . . ?
N4A N4B C6B C6A 1(4) . . . . ?
N4A N4B C6A C5 -81.2(9) . . . . ?
N4A N4B C6A C6B -178(5) . . . . ?
N4A C6B C6A C5 -119(4) . . . . ?
N4A C6B C6A N4B 1(3) . . . . ?
N4B N4A C6B C5 133.6(13) . . . . ?
N4B N4A C6B C6A -178(5) . . . . ?
N4B N4A C6A C5 117.0(11) . . . . ?
N4B N4A C6A C6B 2(5) . . . . ?
N4B C6B C6A C5 -119.9(16) . . . . ?
N4B C6B C6A N4A -1(3) . . . . ?
C6B C5 C6A N4A -121(5) . . . . ?
C6B C5 C6A N4B -81(5) . . . . ?
C6B N4A N4B Cu1 -111.1(10) . . . . ?
C6B N4A N4B C6A 0.5(15) . . . . ?
C6B N4A C6A C5 115(5) . . . . ?
C6B N4A C6A N4B -2(5) . . . . ?
C6B N4B C6A C5 97(4) . . . . ?
C6B N4B C6A N4A 178(5) . . . . ?
N7A C12 C11 N6 49.3(9) . . . . ?
N5B C10 C9 N6 49.1(7) . . . . ?
C6A C5 C6B N4A 43(4) . . . . ?
C6A C5 C6B N4B 69(4) . . . . ?
C6A N4A N4B Cu1 -111.6(7) . . . . ?
C6A N4A N4B C6B -0.5(15) . . . . ?
C6A N4A C6B C5 -48(4) . . . . ?
C6A N4A C6B N4B 178(5) . . . . ?
C6A N4B C6B C5 -53(4) . . . . ?
C6A N4B C6B N4A -1(4) . . . . ?
