#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/10/7121006.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_7121006
loop_
_publ_author_name
'Dahl, E. W.'
'Dong, H. T.'
'Szymczak, N. K.'
_publ_section_title
;
 Phenylamino derivatives of tris(2-pyridylmethyl)amine: hydrogen-bonded
 peroxodicopper complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C7CC08619A
_journal_year                    2018
_chemical_formula_moiety         'C36 H33 Cu N7 O, 2(C H2 Cl2), B C24 F20'
_chemical_formula_sum            'C62 H37 B Cl4 Cu F20 N7 O'
_chemical_formula_weight         1492.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-10-30
_audit_creation_method
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-11-07 deposited with the CCDC.
2017-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                106.175(5)
_cell_angle_beta                 102.188(5)
_cell_angle_gamma                107.466(6)
_cell_formula_units_Z            2
_cell_length_a                   13.7619(9)
_cell_length_b                   14.9539(9)
_cell_length_c                   16.6243(7)
_cell_measurement_reflns_used    10451
_cell_measurement_temperature    85
_cell_measurement_theta_max      67.2050
_cell_measurement_theta_min      2.9050
_cell_volume                     2967.6(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      85
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43076
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.832
_diffrn_reflns_theta_min         2.923
_exptl_absorpt_coefficient_mu    3.204
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.892
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         10724
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0885
_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)+(0.1727P)²+1.2716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2417
_refine_ls_wR_factor_ref         0.2918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7688
_reflns_number_total             10724
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc08619a2.cif
_cod_data_source_block           2H
_cod_original_cell_volume        2967.6(3)
_cod_database_code               7121006
_shelx_shelxl_version_number     2016/6
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.394
_oxdiff_exptl_absorpt_empirical_full_max 2.729
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N5-H5 \\sim N6-H6 \\sim N7-H7
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C13(H13A,H13B), C61(H61A,H61B), C62(H62A,H62B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5A), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Cu1 Cu 0.37259(6) 0.85949(6) 0.37837(5) 0.0425(3) Uani 1 1 d .
O1 O 0.4537(3) 0.9554(3) 0.4945(2) 0.0443(8) Uani 1 1 d .
N1 N 0.2733(3) 0.7492(3) 0.2650(3) 0.0430(10) Uani 1 1 d .
N2 N 0.2871(4) 0.7532(3) 0.4297(3) 0.0453(10) Uani 1 1 d .
N3 N 0.2915(3) 0.9395(3) 0.3165(3) 0.0408(9) Uani 1 1 d .
N4 N 0.4911(3) 0.8323(3) 0.3149(3) 0.0405(9) Uani 1 1 d .
N5 N 0.3272(4) 0.8577(4) 0.5740(3) 0.0449(10) Uani 1 1 d D
H5 H 0.375(4) 0.897(4) 0.565(5) 0.059(19) Uiso 1 1 d D
N6 N 0.4141(3) 1.1038(3) 0.3910(3) 0.0395(9) Uani 1 1 d D
H6 H 0.450(4) 1.087(4) 0.424(3) 0.033(13) Uiso 1 1 d D
N7 N 0.6476(4) 0.9150(3) 0.4347(3) 0.0447(10) Uani 1 1 d D
H7 H 0.615(5) 0.941(5) 0.462(4) 0.059(19) Uiso 1 1 d D
C1 C 0.2577(5) 0.6535(4) 0.2796(4) 0.0482(12) Uani 1 1 d .
H1A H 0.196533 0.599629 0.232034 0.058 Uiso 1 1 calc R
H1B H 0.320857 0.637524 0.278642 0.058 Uiso 1 1 calc R
C2 C 0.2394(5) 0.6598(4) 0.3651(4) 0.0482(12) Uani 1 1 d .
C3 C 0.1826(5) 0.5762(5) 0.3795(4) 0.0564(14) Uani 1 1 d .
H3 H 0.149061 0.513604 0.333684 0.068 Uiso 1 1 calc R
C4 C 0.1764(5) 0.5873(4) 0.4648(4) 0.0586(15) Uani 1 1 d .
H4 H 0.140214 0.531327 0.476340 0.070 Uiso 1 1 calc R
C5 C 0.2234(5) 0.6803(4) 0.5308(4) 0.0531(14) Uani 1 1 d .
H5A H 0.218920 0.688109 0.587222 0.064 Uiso 1 1 calc R
C6 C 0.2794(4) 0.7654(4) 0.5122(4) 0.0470(12) Uani 1 1 d .
C7 C 0.1715(4) 0.7646(4) 0.2441(4) 0.0459(12) Uani 1 1 d .
H7A H 0.132981 0.748904 0.284167 0.055 Uiso 1 1 calc R
H7B H 0.126455 0.720554 0.184133 0.055 Uiso 1 1 calc R
C8 C 0.1970(4) 0.8732(4) 0.2537(4) 0.0438(11) Uani 1 1 d .
C9 C 0.1290(4) 0.8997(4) 0.2012(4) 0.0454(12) Uani 1 1 d .
H9 H 0.066781 0.851442 0.156685 0.055 Uiso 1 1 calc R
C10 C 0.1568(4) 1.0029(4) 0.2172(4) 0.0468(12) Uani 1 1 d .
H10 H 0.111086 1.024216 0.184566 0.056 Uiso 1 1 calc R
C11 C 0.2507(4) 1.0720(4) 0.2804(4) 0.0440(11) Uani 1 1 d .
H11 H 0.269237 1.140335 0.290690 0.053 Uiso 1 1 calc R
C12 C 0.3197(4) 1.0392(4) 0.3300(3) 0.0414(11) Uani 1 1 d .
C13 C 0.3227(4) 0.7537(4) 0.1936(4) 0.0455(12) Uani 1 1 d .
H13A H 0.313738 0.806770 0.173773 0.055 Uiso 1 1 calc R
H13B H 0.286536 0.690304 0.143524 0.055 Uiso 1 1 calc R
C14 C 0.4406(5) 0.7738(4) 0.2273(4) 0.0476(12) Uani 1 1 d .
C15 C 0.4918(5) 0.7392(4) 0.1715(4) 0.0511(13) Uani 1 1 d .
H15 H 0.454156 0.697784 0.112599 0.061 Uiso 1 1 calc R
C16 C 0.6028(5) 0.7681(4) 0.2058(4) 0.0519(14) Uani 1 1 d .
H16 H 0.640693 0.748212 0.168839 0.062 Uiso 1 1 calc R
C17 C 0.6560(5) 0.8250(4) 0.2927(4) 0.0478(12) Uani 1 1 d .
H17 H 0.729801 0.843422 0.315970 0.057 Uiso 1 1 calc R
C18 C 0.5972(4) 0.8555(4) 0.3467(4) 0.0440(12) Uani 1 1 d .
C19 C 0.3149(4) 0.8949(4) 0.6581(4) 0.0421(11) Uani 1 1 d .
C20 C 0.2138(5) 0.8768(4) 0.6685(4) 0.0516(13) Uani 1 1 d .
H20 H 0.152059 0.833911 0.620942 0.062 Uiso 1 1 calc R
C21 C 0.2057(5) 0.9232(5) 0.7507(4) 0.0567(15) Uani 1 1 d .
H21 H 0.138266 0.910609 0.757854 0.068 Uiso 1 1 calc R
C22 C 0.2965(5) 0.9875(4) 0.8213(4) 0.0530(14) Uani 1 1 d .
H22 H 0.289978 1.019923 0.875236 0.064 Uiso 1 1 calc R
C23 C 0.3988(5) 1.0043(5) 0.8124(4) 0.0527(13) Uani 1 1 d .
H23 H 0.460387 1.046475 0.860314 0.063 Uiso 1 1 calc R
C24 C 0.4067(4) 0.9571(4) 0.7312(4) 0.0461(12) Uani 1 1 d .
H24 H 0.474387 0.966798 0.725114 0.055 Uiso 1 1 calc R
C25 C 0.4617(4) 1.2098(4) 0.4094(3) 0.0401(11) Uani 1 1 d .
C26 C 0.4825(4) 1.2438(4) 0.3424(4) 0.0459(12) Uani 1 1 d .
H26 H 0.465056 1.197760 0.285607 0.055 Uiso 1 1 calc R
C27 C 0.5289(5) 1.3458(4) 0.3604(4) 0.0482(12) Uani 1 1 d .
H27 H 0.541930 1.368308 0.315425 0.058 Uiso 1 1 calc R
C28 C 0.5563(5) 1.4150(4) 0.4450(4) 0.0501(13) Uani 1 1 d .
H28 H 0.586397 1.483681 0.456595 0.060 Uiso 1 1 calc R
C29 C 0.5384(4) 1.3808(4) 0.5127(4) 0.0516(13) Uani 1 1 d .
H29 H 0.558921 1.426650 0.570051 0.062 Uiso 1 1 calc R
C30 C 0.4898(4) 1.2779(4) 0.4941(4) 0.0426(11) Uani 1 1 d .
H30 H 0.476336 1.255117 0.538784 0.051 Uiso 1 1 calc R
C31 C 0.7532(4) 0.9309(4) 0.4841(4) 0.0437(12) Uani 1 1 d .
C32 C 0.8281(4) 1.0286(4) 0.5305(4) 0.0480(12) Uani 1 1 d .
H32 H 0.810110 1.082562 0.525917 0.058 Uiso 1 1 calc R
C33 C 0.9296(5) 1.0465(5) 0.5835(4) 0.0552(14) Uani 1 1 d .
H33 H 0.979132 1.112232 0.614893 0.066 Uiso 1 1 calc R
C34 C 0.9566(5) 0.9668(5) 0.5895(4) 0.0552(14) Uani 1 1 d .
H34 H 1.024714 0.978481 0.624742 0.066 Uiso 1 1 calc R
C35 C 0.8823(5) 0.8687(5) 0.5428(4) 0.0561(15) Uani 1 1 d .
H35 H 0.900830 0.814749 0.546658 0.067 Uiso 1 1 calc R
C36 C 0.7814(5) 0.8512(5) 0.4908(4) 0.0519(13) Uani 1 1 d .
H36 H 0.731803 0.785454 0.459971 0.062 Uiso 1 1 calc R
Cl1 Cl 0.77109(18) 1.57836(16) 0.42198(15) 0.0854(6) Uani 1 1 d .
Cl2 Cl 0.99297(16) 1.6845(2) 0.43597(15) 0.0994(7) Uani 1 1 d .
C61 C 0.8564(7) 1.6422(7) 0.3749(6) 0.082(2) Uani 1 1 d .
H61A H 0.839606 1.699527 0.370612 0.098 Uiso 1 1 calc R
H61B H 0.843591 1.597689 0.315386 0.098 Uiso 1 1 calc R
Cl3 Cl 0.70632(14) 1.35510(14) 0.22062(12) 0.0723(5) Uani 1 1 d .
Cl4 Cl 0.60311(16) 1.21939(15) 0.03603(13) 0.0772(5) Uani 1 1 d .
C62 C 0.6572(5) 1.2309(5) 0.1461(5) 0.0628(16) Uani 1 1 d .
H62A H 0.601878 1.189001 0.162437 0.075 Uiso 1 1 calc R
H62B H 0.715122 1.206383 0.150174 0.075 Uiso 1 1 calc R
F1 F 0.0107(2) 0.3110(3) 0.0453(2) 0.0559(8) Uani 1 1 d .
F2 F -0.0947(3) 0.3121(3) 0.1611(3) 0.0683(10) Uani 1 1 d .
F3 F -0.0088(3) 0.3027(3) 0.3211(3) 0.0746(11) Uani 1 1 d .
F4 F 0.1886(3) 0.2911(3) 0.3605(2) 0.0673(10) Uani 1 1 d .
F5 F 0.2965(2) 0.2906(2) 0.2459(2) 0.0481(7) Uani 1 1 d .
F6 F 0.2054(3) 0.4882(2) 0.0959(2) 0.0512(7) Uani 1 1 d .
F7 F 0.1273(3) 0.5529(3) -0.0258(3) 0.0641(9) Uani 1 1 d .
F8 F 0.0677(3) 0.4381(3) -0.2018(2) 0.0656(9) Uani 1 1 d .
F9 F 0.0984(3) 0.2613(2) -0.2486(2) 0.0597(9) Uani 1 1 d .
F10 F 0.1802(2) 0.1971(2) -0.1284(2) 0.0468(7) Uani 1 1 d .
F11 F 0.3481(2) 0.4831(2) 0.2576(2) 0.0445(7) Uani 1 1 d .
F12 F 0.5503(3) 0.6115(2) 0.3168(2) 0.0527(8) Uani 1 1 d .
F13 F 0.6823(2) 0.5987(2) 0.2162(2) 0.0564(8) Uani 1 1 d .
F14 F 0.6033(2) 0.4530(2) 0.0512(2) 0.0513(7) Uani 1 1 d .
F15 F 0.4021(2) 0.3177(2) -0.00789(19) 0.0477(7) Uani 1 1 d .
F16 F 0.4150(2) 0.2290(2) 0.13684(19) 0.0446(7) Uani 1 1 d .
F17 F 0.3875(2) 0.0387(2) 0.1028(2) 0.0522(7) Uani 1 1 d .
F18 F 0.1974(3) -0.1137(2) -0.0096(2) 0.0548(8) Uani 1 1 d .
F19 F 0.0320(2) -0.0664(2) -0.0851(2) 0.0484(7) Uani 1 1 d .
F20 F 0.0523(2) 0.1243(2) -0.0414(2) 0.0448(7) Uani 1 1 d .
C37 C 0.1640(4) 0.3061(4) 0.1414(4) 0.0415(11) Uani 1 1 d .
C38 C 0.0615(4) 0.3082(4) 0.1234(4) 0.0468(12) Uani 1 1 d .
C39 C 0.0036(5) 0.3070(4) 0.1815(5) 0.0537(14) Uani 1 1 d .
C40 C 0.0452(5) 0.3011(4) 0.2618(5) 0.0586(16) Uani 1 1 d .
C41 C 0.1447(5) 0.2961(4) 0.2823(4) 0.0543(15) Uani 1 1 d .
C42 C 0.1995(4) 0.2977(4) 0.2217(4) 0.0431(11) Uani 1 1 d .
C43 C 0.1924(4) 0.3373(4) -0.0080(4) 0.0418(11) Uani 1 1 d .
C44 C 0.1798(4) 0.4281(4) 0.0102(4) 0.0460(12) Uani 1 1 d .
C45 C 0.1396(5) 0.4641(4) -0.0512(4) 0.0502(13) Uani 1 1 d .
C46 C 0.1106(5) 0.4068(4) -0.1396(4) 0.0540(14) Uani 1 1 d .
C47 C 0.1241(5) 0.3173(4) -0.1628(4) 0.0499(13) Uani 1 1 d .
C48 C 0.1657(4) 0.2846(4) -0.0985(4) 0.0424(11) Uani 1 1 d .
C49 C 0.3635(4) 0.3895(4) 0.1221(3) 0.0390(11) Uani 1 1 d .
C50 C 0.4075(4) 0.4693(4) 0.2037(4) 0.0414(11) Uani 1 1 d .
C51 C 0.5142(4) 0.5387(4) 0.2371(4) 0.0433(11) Uani 1 1 d .
C52 C 0.5799(4) 0.5320(4) 0.1853(4) 0.0415(11) Uani 1 1 d .
C53 C 0.5399(4) 0.4581(4) 0.1029(4) 0.0448(12) Uani 1 1 d .
C54 C 0.4353(4) 0.3899(4) 0.0735(3) 0.0416(11) Uani 1 1 d .
C55 C 0.2354(4) 0.1887(4) 0.0474(3) 0.0406(11) Uani 1 1 d .
C56 C 0.1399(4) 0.1072(4) -0.0064(3) 0.0398(11) Uani 1 1 d .
C57 C 0.1269(4) 0.0075(4) -0.0279(3) 0.0416(11) Uani 1 1 d .
C58 C 0.2091(4) -0.0168(4) 0.0092(3) 0.0416(11) Uani 1 1 d .
C59 C 0.3055(4) 0.0603(4) 0.0647(3) 0.0429(11) Uani 1 1 d .
C60 C 0.3172(4) 0.1595(4) 0.0821(3) 0.0389(10) Uani 1 1 d .
B1 B 0.2381(4) 0.3041(5) 0.0748(4) 0.0402(12) Uani 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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Cu1 N1 171.61(15) .
O1 Cu1 N2 91.55(16) .
O1 Cu1 N3 103.60(16) .
O1 Cu1 N4 105.86(16) .
N1 Cu1 N2 80.39(17) .
N1 Cu1 N3 78.76(17) .
N1 Cu1 N4 80.55(16) .
N2 Cu1 N3 120.18(16) .
N2 Cu1 N4 121.19(16) .
N3 Cu1 N4 109.57(15) .
O1 O1 Cu1 118.5(3) 2_676
C1 N1 Cu1 106.7(3) .
C1 N1 C13 111.3(4) .
C7 N1 Cu1 107.7(3) .
C7 N1 C1 111.5(4) .
C7 N1 C13 110.3(4) .
C13 N1 Cu1 109.2(3) .
C2 N2 Cu1 109.3(3) .
C2 N2 C6 119.4(4) .
C6 N2 Cu1 131.2(4) .
C8 N3 Cu1 110.0(3) .
C8 N3 C12 118.4(4) .
C12 N3 Cu1 131.6(4) .
C14 N4 Cu1 110.0(3) .
C18 N4 Cu1 132.7(4) .
C18 N4 C14 117.1(4) .
C6 N5 C19 129.3(4) .
C12 N6 C25 126.0(4) .
C18 N7 C31 124.7(4) .
C2 C1 N1 111.5(4) .
N2 C2 C1 115.3(5) .
N2 C2 C3 122.4(5) .
C3 C2 C1 122.2(5) .
C2 C3 C4 118.7(6) .
C5 C4 C3 120.0(5) .
C4 C5 C6 119.3(5) .
N2 C6 C5 120.1(5) .
N5 C6 N2 117.9(5) .
N5 C6 C5 122.0(5) .
N1 C7 C8 108.5(4) .
N3 C8 C7 114.8(5) .
N3 C8 C9 124.1(5) .
C9 C8 C7 121.1(5) .
C8 C9 C10 117.2(5) .
C11 C10 C9 120.3(5) .
C10 C11 C12 119.6(5) .
N3 C12 C11 120.3(5) .
N6 C12 N3 117.8(5) .
N6 C12 C11 121.9(5) .
N1 C13 C14 110.2(4) .
N4 C14 C13 115.2(4) .
C15 C14 N4 123.9(5) .
C15 C14 C13 120.8(5) .
C14 C15 C16 117.5(6) .
C17 C16 C15 120.6(5) .
C16 C17 C18 118.6(5) .
N4 C18 N7 116.8(4) .
N4 C18 C17 122.3(5) .
N7 C18 C17 120.9(5) .
C20 C19 N5 121.8(5) .
C20 C19 C24 119.2(5) .
C24 C19 N5 118.9(5) .
C19 C20 C21 119.6(6) .
C22 C21 C20 120.6(5) .
C21 C22 C23 120.3(6) .
C24 C23 C22 118.9(6) .
C23 C24 C19 121.2(5) .
C26 C25 N6 120.0(5) .
C30 C25 N6 119.9(4) .
C30 C25 C26 120.1(5) .
C27 C26 C25 119.9(5) .
C26 C27 C28 120.5(5) .
C27 C28 C29 119.6(5) .
C30 C29 C28 119.8(5) .
C25 C30 C29 120.1(5) .
C32 C31 N7 119.3(5) .
C36 C31 N7 121.5(5) .
C36 C31 C32 119.1(5) .
C33 C32 C31 120.6(5) .
C34 C33 C32 119.7(6) .
C33 C34 C35 120.0(6) .
C36 C35 C34 120.1(6) .
C35 C36 C31 120.5(6) .
Cl1 C61 Cl2 112.7(5) .
Cl3 C62 Cl4 112.5(4) .
C38 C37 B1 127.1(5) .
C42 C37 C38 112.9(5) .
C42 C37 B1 119.9(4) .
F1 C38 C37 121.4(5) .
F1 C38 C39 114.8(5) .
C39 C38 C37 123.8(6) .
F2 C39 C38 120.9(6) .
F2 C39 C40 118.9(5) .
C40 C39 C38 120.2(5) .
F3 C40 C39 121.4(6) .
F3 C40 C41 119.9(6) .
C41 C40 C39 118.7(5) .
F4 C41 C40 120.5(5) .
F4 C41 C42 120.8(6) .
C40 C41 C42 118.7(6) .
F5 C42 C37 119.0(4) .
F5 C42 C41 115.3(5) .
C37 C42 C41 125.7(5) .
C44 C43 C48 112.9(5) .
C44 C43 B1 119.3(5) .
C48 C43 B1 127.7(5) .
F6 C44 C43 119.0(5) .
F6 C44 C45 115.1(5) .
C45 C44 C43 125.9(5) .
F7 C45 C44 120.9(5) .
F7 C45 C46 120.7(5) .
C44 C45 C46 118.4(5) .
F8 C46 C45 120.1(5) .
F8 C46 C47 120.9(6) .
C47 C46 C45 119.0(5) .
F9 C47 C46 119.9(5) .
F9 C47 C48 119.6(5) .
C46 C47 C48 120.4(5) .
F10 C48 C43 121.0(4) .
F10 C48 C47 115.8(5) .
C47 C48 C43 123.2(5) .
C50 C49 C54 112.9(4) .
C50 C49 B1 128.4(4) .
C54 C49 B1 118.4(4) .
F11 C50 C49 120.9(4) .
F11 C50 C51 115.0(4) .
C49 C50 C51 124.1(4) .
F12 C51 C50 120.2(4) .
F12 C51 C52 120.9(5) .
C52 C51 C50 118.9(5) .
F13 C52 C51 119.5(5) .
F13 C52 C53 120.8(4) .
C53 C52 C51 119.6(5) .
F14 C53 C52 119.7(5) .
F14 C53 C54 120.7(5) .
C52 C53 C54 119.6(4) .
F15 C54 C49 119.0(4) .
F15 C54 C53 116.2(4) .
C53 C54 C49 124.8(5) .
C56 C55 C60 113.1(5) .
C56 C55 B1 120.0(4) .
C60 C55 B1 126.3(5) .
F20 C56 C55 119.5(4) .
F20 C56 C57 115.9(4) .
C57 C56 C55 124.6(5) .
F19 C57 C56 119.9(4) .
F19 C57 C58 120.3(4) .
C58 C57 C56 119.8(5) .
F18 C58 C57 120.7(5) .
F18 C58 C59 120.7(5) .
C57 C58 C59 118.6(4) .
F17 C59 C58 120.0(5) .
F17 C59 C60 119.9(5) .
C60 C59 C58 120.1(5) .
F16 C60 C55 121.0(4) .
F16 C60 C59 115.3(4) .
C59 C60 C55 123.7(5) .
C37 B1 C49 113.7(4) .
C43 B1 C37 111.4(4) .
C43 B1 C49 101.8(4) .
C55 B1 C37 102.7(4) .
C55 B1 C43 116.1(4) .
C55 B1 C49 111.6(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.902(4) .
Cu1 N1 1.992(5) .
Cu1 N2 2.167(4) .
Cu1 N3 2.177(4) .
Cu1 N4 2.196(4) .
O1 O1 1.478(7) 2_676
N1 C1 1.478(7) .
N1 C7 1.473(7) .
N1 C13 1.494(6) .
N2 C2 1.361(7) .
N2 C6 1.363(7) .
N3 C8 1.356(7) .
N3 C12 1.362(7) .
N4 C14 1.366(7) .
N4 C18 1.342(7) .
N5 C6 1.331(7) .
N5 C19 1.420(7) .
N6 C12 1.340(7) .
N6 C25 1.434(7) .
N7 C18 1.374(8) .
N7 C31 1.423(7) .
C1 C2 1.477(8) .
C2 C3 1.374(8) .
C3 C4 1.406(9) .
C4 C5 1.366(9) .
C5 C6 1.428(8) .
C7 C8 1.508(7) .
C8 C9 1.367(8) .
C9 C10 1.404(8) .
C10 C11 1.365(8) .
C11 C12 1.413(7) .
C13 C14 1.506(8) .
C14 C15 1.361(8) .
C15 C16 1.394(9) .
C16 C17 1.357(9) .
C17 C18 1.402(7) .
C19 C20 1.393(7) .
C19 C24 1.399(8) .
C20 C21 1.394(8) .
C21 C22 1.377(9) .
C22 C23 1.401(8) .
C23 C24 1.381(8) .
C25 C26 1.395(7) .
C25 C30 1.379(7) .
C26 C27 1.380(8) .
C27 C28 1.386(8) .
C28 C29 1.396(8) .
C29 C30 1.393(8) .
C31 C32 1.387(8) .
C31 C36 1.383(8) .
C32 C33 1.387(9) .
C33 C34 1.373(9) .
C34 C35 1.389(10) .
C35 C36 1.376(9) .
Cl1 C61 1.742(8) .
Cl2 C61 1.756(9) .
Cl3 C62 1.747(7) .
Cl4 C62 1.762(7) .
F1 C38 1.358(7) .
F2 C39 1.354(7) .
F3 C40 1.354(6) .
F4 C41 1.345(7) .
F5 C42 1.355(6) .
F6 C44 1.359(6) .
F7 C45 1.350(7) .
F8 C46 1.346(7) .
F9 C47 1.343(7) .
F10 C48 1.355(6) .
F11 C50 1.348(5) .
F12 C51 1.335(6) .
F13 C52 1.344(6) .
F14 C53 1.351(6) .
F15 C54 1.354(6) .
F16 C60 1.355(6) .
F17 C59 1.346(6) .
F18 C58 1.345(6) .
F19 C57 1.362(6) .
F20 C56 1.352(6) .
C37 C38 1.391(7) .
C37 C42 1.375(8) .
C37 B1 1.656(7) .
C38 C39 1.376(8) .
C39 C40 1.375(10) .
C40 C41 1.369(9) .
C41 C42 1.382(7) .
C43 C44 1.378(8) .
C43 C48 1.397(8) .
C43 B1 1.655(7) .
C44 C45 1.374(8) .
C45 C46 1.378(9) .
C46 C47 1.365(9) .
C47 C48 1.383(8) .
C49 C50 1.396(7) .
C49 C54 1.402(7) .
C49 B1 1.665(8) .
C50 C51 1.401(7) .
C51 C52 1.380(7) .
C52 C53 1.369(8) .
C53 C54 1.377(7) .
C55 C56 1.395(7) .
C55 C60 1.398(7) .
C55 B1 1.644(8) .
C56 C57 1.377(7) .
C57 C58 1.367(7) .
C58 C59 1.383(8) .
C59 C60 1.381(7) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139188256
