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#$Date: 2025-08-21 14:21:36 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/58/7015872.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_7015872
loop_
_publ_author_name
'Eckenhoff, William T.'
'Pintauer, Tomislav'
_publ_section_title
;
 Atom transfer radical addition (ATRA) catalyzed by copper complexes
 with tris[2-(dimethylamino)ethyl]amine (Me6TREN) ligand in the
 presence of free-radical diazo initiator AIBN.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4909
_journal_page_last               4917
_journal_paper_doi               10.1039/c1dt10189g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C30 H45 Cu N4 P, C24 H20 B'
_chemical_formula_sum            'C54 H65 B Cu N4 P'
_chemical_formula_weight         875.42
_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                99.7170(10)
_cell_angle_beta                 109.9550(10)
_cell_angle_gamma                113.8060(10)
_cell_formula_units_Z            4
_cell_length_a                   17.8968(2)
_cell_length_b                   17.9299(2)
_cell_length_c                   18.4322(2)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.6595
_cell_measurement_theta_min      2.131
_cell_volume                     4752.44(12)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'ORTEP-3 for Windows (Faruggia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Smart ApexII'
_diffrn_measurement_method       'φ and ω Scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            79007
_diffrn_reflns_theta_full        29.78
_diffrn_reflns_theta_max         29.78
_diffrn_reflns_theta_min         1.26
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         26903
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.8353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1111
_refine_ls_number_reflns         26903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                19515
_reflns_number_total             26903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10189g.txt
_cod_data_source_block           '[Cu(Me6TREN)PPh3][BPh4]'
_cod_original_cell_volume        4752.43(9)
_cod_database_code               7015872
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.799187(14) 0.149239(14) 0.339143(12) 0.02651(6) Uani 1 1 d . . .
P1 P 0.88654(3) 0.10090(3) 0.40428(3) 0.02045(9) Uani 1 1 d . . .
Cu2 Cu 0.208485(13) 0.362276(13) 0.093145(13) 0.02203(6) Uani 1 1 d . . .
P2 P 0.09177(3) 0.28539(3) 0.11279(3) 0.02184(9) Uani 1 1 d . . .
N1 N 0.75206(10) 0.23629(10) 0.37177(9) 0.0284(3) Uani 1 1 d . . .
N3 N 0.84100(13) 0.22918(12) 0.26787(10) 0.0374(4) Uani 1 1 d . . .
C7 C 0.93955(16) 0.29136(16) 0.31906(14) 0.0437(5) Uani 1 1 d . . .
H7A H 0.9743 0.2610 0.3180 0.066 Uiso 1 1 calc R . .
H7B H 0.9514 0.3162 0.3761 0.066 Uiso 1 1 calc R . .
H7C H 0.9586 0.3382 0.2973 0.066 Uiso 1 1 calc R . .
C5 C 0.78834(14) 0.30896(13) 0.34253(11) 0.0339(4) Uani 1 1 d . . .
H5A H 0.8515 0.3534 0.3847 0.041 Uiso 1 1 calc R . .
H5B H 0.7499 0.3369 0.3352 0.041 Uiso 1 1 calc R . .
C6 C 0.78909(17) 0.27664(16) 0.26124(13) 0.0438(5) Uani 1 1 d . . .
H6A H 0.7253 0.2374 0.2175 0.053 Uiso 1 1 calc R . .
H6B H 0.8173 0.3269 0.2452 0.053 Uiso 1 1 calc R . .
C13 C 0.90889(12) 0.03633(10) 0.33523(11) 0.0250(3) Uani 1 1 d . . .
C14 C 0.97696(14) 0.01347(12) 0.36467(13) 0.0336(4) Uani 1 1 d . . .
H14 H 1.0119 0.0298 0.4224 0.040 Uiso 1 1 calc R . .
C18 C 0.85932(14) 0.01212(12) 0.25057(12) 0.0352(4) Uani 1 1 d . . .
H18 H 0.8131 0.0272 0.2298 0.042 Uiso 1 1 calc R . .
C15 C 0.99336(17) -0.03313(14) 0.30923(16) 0.0434(5) Uani 1 1 d . . .
H15 H 1.0392 -0.0488 0.3293 0.052 Uiso 1 1 calc R . .
C17 C 0.87663(17) -0.03405(14) 0.19559(14) 0.0478(6) Uani 1 1 d . . .
H17 H 0.8425 -0.0499 0.1378 0.057 Uiso 1 1 calc R . .
C16 C 0.94327(18) -0.05662(14) 0.22523(16) 0.0484(6) Uani 1 1 d . . .
H16 H 0.9547 -0.0884 0.1877 0.058 Uiso 1 1 calc R . .
C8 C 0.8262(2) 0.18742(19) 0.18430(14) 0.0555(7) Uani 1 1 d . . .
H8A H 0.8439 0.2317 0.1594 0.083 Uiso 1 1 calc R . .
H8B H 0.7613 0.1435 0.1501 0.083 Uiso 1 1 calc R . .
H8C H 0.8636 0.1593 0.1879 0.083 Uiso 1 1 calc R . .
C19 C 1.00298(11) 0.17285(10) 0.48909(10) 0.0206(3) Uani 1 1 d . . .
C22 C 1.18310(12) 0.28164(12) 0.61225(11) 0.0310(4) Uani 1 1 d . . .
H22 H 1.2444 0.3187 0.6543 0.037 Uiso 1 1 calc R . .
C24 C 1.06981(11) 0.22828(11) 0.47179(11) 0.0254(3) Uani 1 1 d . . .
H24 H 1.0540 0.2292 0.4174 0.030 Uiso 1 1 calc R . .
C23 C 1.15960(12) 0.28245(11) 0.53306(11) 0.0277(4) Uani 1 1 d . . .
H23 H 1.2047 0.3200 0.5204 0.033 Uiso 1 1 calc R . .
C20 C 1.02736(12) 0.17261(12) 0.56912(11) 0.0280(4) Uani 1 1 d . . .
H20 H 0.9824 0.1352 0.5821 0.034 Uiso 1 1 calc R . .
C21 C 1.11728(13) 0.22689(13) 0.63036(11) 0.0339(4) Uani 1 1 d . . .
H21 H 1.1335 0.2263 0.6849 0.041 Uiso 1 1 calc R . .
C25 C 0.83085(11) 0.02895(11) 0.45133(11) 0.0261(3) Uani 1 1 d . . .
C30 C 0.81535(13) -0.05581(12) 0.43765(13) 0.0335(4) Uani 1 1 d . . .
H30 H 0.8381 -0.0781 0.4052 0.040 Uiso 1 1 calc R . .
C26 C 0.79680(13) 0.05985(13) 0.49957(13) 0.0358(4) Uani 1 1 d . . .
H26 H 0.8061 0.1173 0.5089 0.043 Uiso 1 1 calc R . .
C29 C 0.76674(15) -0.10776(14) 0.47129(16) 0.0451(5) Uani 1 1 d . . .
H29 H 0.7559 -0.1658 0.4611 0.054 Uiso 1 1 calc R . .
C27 C 0.74977(15) 0.00798(15) 0.53402(14) 0.0449(5) Uani 1 1 d . . .
H27 H 0.7284 0.0305 0.5679 0.054 Uiso 1 1 calc R . .
C28 C 0.73379(16) -0.07629(16) 0.51940(16) 0.0488(6) Uani 1 1 d . . .
H28 H 0.7004 -0.1124 0.5422 0.059 Uiso 1 1 calc R . .
C9 C 0.77414(12) 0.27113(12) 0.46021(10) 0.0288(4) Uani 1 1 d . . .
H9A H 0.7336 0.2243 0.4730 0.035 Uiso 1 1 calc R . .
H9B H 0.7600 0.3190 0.4680 0.035 Uiso 1 1 calc R . .
C1 C 0.64983(13) 0.18335(14) 0.32293(12) 0.0393(5) Uani 1 1 d . . .
H1A H 0.6313 0.1867 0.2670 0.047 Uiso 1 1 calc R . .
H1B H 0.6215 0.2078 0.3502 0.047 Uiso 1 1 calc R . .
N2 N 0.65530(11) 0.04879(12) 0.27505(11) 0.0454(5) Uani 1 1 d . . .
B1 B 0.53765(13) 0.28002(13) 0.50128(12) 0.0239(4) Uani 1 1 d . . .
C43 C 0.60205(11) 0.35321(11) 0.47378(10) 0.0235(3) Uani 1 1 d . . .
C37 C 0.45274(11) 0.19725(11) 0.41680(10) 0.0226(3) Uani 1 1 d . . .
C31 C 0.49594(11) 0.32481(11) 0.55105(10) 0.0256(3) Uani 1 1 d . . .
C44 C 0.58494(12) 0.34149(11) 0.39151(11) 0.0258(3) Uani 1 1 d . . .
H44 H 0.5333 0.2890 0.3495 0.031 Uiso 1 1 calc R . .
C39 C 0.30097(12) 0.12872(13) 0.29832(12) 0.0330(4) Uani 1 1 d . . .
H39 H 0.2476 0.1316 0.2692 0.040 Uiso 1 1 calc R . .
C49 C 0.59516(12) 0.24309(12) 0.56124(11) 0.0276(4) Uani 1 1 d . . .
C42 C 0.45731(12) 0.12362(12) 0.38308(11) 0.0287(4) Uani 1 1 d . . .
H42 H 0.5111 0.1209 0.4110 0.034 Uiso 1 1 calc R . .
C46 C 0.71593(13) 0.48018(12) 0.42752(13) 0.0335(4) Uani 1 1 d . . .
H46 H 0.7548 0.5217 0.4123 0.040 Uiso 1 1 calc R . .
C38 C 0.37209(12) 0.19690(12) 0.37069(11) 0.0282(4) Uani 1 1 d . . .
H38 H 0.3657 0.2456 0.3898 0.034 Uiso 1 1 calc R . .
C41 C 0.38705(13) 0.05496(12) 0.31110(12) 0.0320(4) Uani 1 1 d . . .
H41 H 0.3934 0.0066 0.2909 0.038 Uiso 1 1 calc R . .
C45 C 0.63998(13) 0.40302(12) 0.36801(12) 0.0298(4) Uani 1 1 d . . .
H45 H 0.6253 0.3919 0.3113 0.036 Uiso 1 1 calc R . .
C54 C 0.69037(13) 0.28469(15) 0.60639(12) 0.0347(4) Uani 1 1 d . . .
H54 H 0.7267 0.3386 0.6030 0.042 Uiso 1 1 calc R . .
C36 C 0.46956(13) 0.29642(13) 0.60859(12) 0.0338(4) Uani 1 1 d . . .
H36 H 0.4773 0.2500 0.6212 0.041 Uiso 1 1 calc R . .
C48 C 0.67807(12) 0.43410(12) 0.53158(12) 0.0304(4) Uani 1 1 d . . .
H48 H 0.6916 0.4471 0.5882 0.036 Uiso 1 1 calc R . .
C47 C 0.73433(13) 0.49580(12) 0.50934(13) 0.0349(4) Uani 1 1 d . . .
H47 H 0.7856 0.5489 0.5507 0.042 Uiso 1 1 calc R . .
C34 C 0.42033(13) 0.40084(13) 0.63252(13) 0.0371(5) Uani 1 1 d . . .
H34 H 0.3956 0.4263 0.6601 0.045 Uiso 1 1 calc R . .
C32 C 0.48202(13) 0.39375(13) 0.53645(12) 0.0343(4) Uani 1 1 d . . .
H32 H 0.4989 0.4160 0.4978 0.041 Uiso 1 1 calc R . .
C35 C 0.43233(14) 0.33305(14) 0.64860(13) 0.0401(5) Uani 1 1 d . . .
H35 H 0.4151 0.3111 0.6872 0.048 Uiso 1 1 calc R . .
C33 C 0.44497(14) 0.43099(13) 0.57555(13) 0.0376(5) Uani 1 1 d . . .
H33 H 0.4366 0.4772 0.5631 0.045 Uiso 1 1 calc R . .
C40 C 0.30761(13) 0.05656(12) 0.26850(11) 0.0325(4) Uani 1 1 d . . .
H40 H 0.2586 0.0091 0.2198 0.039 Uiso 1 1 calc R . .
C51 C 0.59009(16) 0.12854(16) 0.61973(14) 0.0455(5) Uani 1 1 d . . .
H51 H 0.5544 0.0747 0.6236 0.055 Uiso 1 1 calc R . .
C50 C 0.54737(14) 0.16396(14) 0.57079(12) 0.0363(4) Uani 1 1 d . . .
H50 H 0.4823 0.1332 0.5421 0.044 Uiso 1 1 calc R . .
C52 C 0.68432(16) 0.17140(18) 0.66275(15) 0.0491(6) Uani 1 1 d . . .
H52 H 0.7144 0.1474 0.6961 0.059 Uiso 1 1 calc R . .
C53 C 0.73414(15) 0.24993(18) 0.65637(14) 0.0479(6) Uani 1 1 d . . .
H53 H 0.7991 0.2807 0.6864 0.057 Uiso 1 1 calc R . .
N5 N 0.23614(9) 0.37225(9) -0.01033(9) 0.0257(3) Uani 1 1 d . . .
N7 N 0.25813(10) 0.50046(9) 0.12711(10) 0.0296(3) Uani 1 1 d . . .
N6 N 0.31579(10) 0.32625(10) 0.13207(9) 0.0272(3) Uani 1 1 d . . .
N8 N 0.00124(11) 0.23141(12) -0.19380(11) 0.0428(4) Uani 1 1 d . . .
C56 C 0.31831(12) 0.29893(13) 0.05296(12) 0.0318(4) Uani 1 1 d . . .
H56A H 0.2637 0.2411 0.0165 0.038 Uiso 1 1 calc R . .
H56B H 0.3735 0.2932 0.0636 0.038 Uiso 1 1 calc R . .
C55 C 0.32005(12) 0.36373(13) 0.00975(12) 0.0318(4) Uani 1 1 d . . .
H55A H 0.3752 0.4214 0.0457 0.038 Uiso 1 1 calc R . .
H55B H 0.3238 0.3444 -0.0418 0.038 Uiso 1 1 calc R . .
C59 C 0.25895(13) 0.46210(12) -0.00832(12) 0.0328(4) Uani 1 1 d . . .
H59A H 0.2017 0.4629 -0.0381 0.039 Uiso 1 1 calc R . .
H59B H 0.2971 0.4799 -0.0372 0.039 Uiso 1 1 calc R . .
C63 C 0.16476(12) 0.30895(12) -0.09421(11) 0.0304(4) Uani 1 1 d . . .
H63A H 0.1657 0.2534 -0.1016 0.037 Uiso 1 1 calc R . .
H63B H 0.1795 0.3319 -0.1357 0.037 Uiso 1 1 calc R . .
C64 C 0.06904(12) 0.29110(12) -0.10965(11) 0.0308(4) Uani 1 1 d . . .
H64A H 0.0528 0.2655 -0.0700 0.037 Uiso 1 1 calc R . .
H64B H 0.0683 0.3468 -0.1003 0.037 Uiso 1 1 calc R . .
C60 C 0.31012(13) 0.52661(12) 0.07937(12) 0.0334(4) Uani 1 1 d . . .
H60A H 0.3704 0.5306 0.1072 0.040 Uiso 1 1 calc R . .
H60B H 0.3212 0.5850 0.0782 0.040 Uiso 1 1 calc R . .
C57 C 0.40727(12) 0.39784(14) 0.19656(12) 0.0357(4) Uani 1 1 d . . .
H57A H 0.4039 0.4158 0.2481 0.054 Uiso 1 1 calc R . .
H57B H 0.4266 0.4476 0.1783 0.054 Uiso 1 1 calc R . .
H57C H 0.4518 0.3774 0.2059 0.054 Uiso 1 1 calc R . .
C62 C 0.18166(15) 0.51904(13) 0.10015(14) 0.0391(5) Uani 1 1 d . . .
H62A H 0.2060 0.5810 0.1075 0.059 Uiso 1 1 calc R . .
H62B H 0.1489 0.5048 0.1333 0.059 Uiso 1 1 calc R . .
H62C H 0.1395 0.4836 0.0417 0.059 Uiso 1 1 calc R . .
C58 C 0.29232(14) 0.25157(14) 0.16049(14) 0.0381(5) Uani 1 1 d . . .
H58A H 0.2302 0.2044 0.1213 0.057 Uiso 1 1 calc R . .
H58B H 0.2953 0.2699 0.2151 0.057 Uiso 1 1 calc R . .
H58C H 0.3359 0.2308 0.1640 0.057 Uiso 1 1 calc R . .
C61 C 0.31923(15) 0.55433(13) 0.21578(13) 0.0410(5) Uani 1 1 d . . .
H61A H 0.3422 0.6162 0.2231 0.061 Uiso 1 1 calc R . .
H61B H 0.3710 0.5438 0.2353 0.061 Uiso 1 1 calc R . .
H61C H 0.2849 0.5387 0.2476 0.061 Uiso 1 1 calc R . .
C65 C -0.00060(18) 0.2776(2) -0.25095(14) 0.0671(8) Uani 1 1 d . . .
H65A H -0.0199 0.3197 -0.2372 0.101 Uiso 1 1 calc R . .
H65B H -0.0439 0.2358 -0.3073 0.101 Uiso 1 1 calc R . .
H65C H 0.0608 0.3085 -0.2471 0.101 Uiso 1 1 calc R . .
C66 C -0.09001(15) 0.18680(18) -0.19869(18) 0.0671(8) Uani 1 1 d . . .
H66A H -0.0893 0.1545 -0.1607 0.101 Uiso 1 1 calc R . .
H66B H -0.1343 0.1461 -0.2553 0.101 Uiso 1 1 calc R . .
H66C H -0.1076 0.2299 -0.1833 0.101 Uiso 1 1 calc R . .
C67 C 0.13184(12) 0.27379(12) 0.21339(11) 0.0258(3) Uani 1 1 d . . .
C73 C 0.00492(11) 0.17478(11) 0.04091(11) 0.0266(4) Uani 1 1 d . . .
C79 C 0.02405(12) 0.33879(11) 0.11683(12) 0.0273(4) Uani 1 1 d . . .
C68 C 0.21502(13) 0.34276(13) 0.27635(11) 0.0306(4) Uani 1 1 d . . .
H68 H 0.2454 0.3947 0.2669 0.037 Uiso 1 1 calc R . .
C70 C 0.21042(17) 0.26086(17) 0.36619(14) 0.0452(6) Uani 1 1 d . . .
H70 H 0.2373 0.2560 0.4181 0.054 Uiso 1 1 calc R . .
C69 C 0.25413(15) 0.33651(15) 0.35283(12) 0.0388(5) Uani 1 1 d . . .
H69 H 0.3106 0.3840 0.3956 0.047 Uiso 1 1 calc R . .
C74 C 0.02643(14) 0.12937(12) -0.00998(12) 0.0323(4) Uani 1 1 d . . .
H74 H 0.0857 0.1567 -0.0072 0.039 Uiso 1 1 calc R . .
C71 C 0.12809(17) 0.19231(16) 0.30477(15) 0.0440(5) Uani 1 1 d . . .
H71 H 0.0985 0.1406 0.3147 0.053 Uiso 1 1 calc R . .
C72 C 0.08785(14) 0.19802(13) 0.22839(13) 0.0340(4) Uani 1 1 d . . .
H72 H 0.0307 0.1506 0.1865 0.041 Uiso 1 1 calc R . .
C80 C 0.04678(15) 0.39870(14) 0.19002(13) 0.0371(4) Uani 1 1 d . . .
H80 H 0.0915 0.4057 0.2409 0.045 Uiso 1 1 calc R . .
C84 C -0.04249(14) 0.32869(14) 0.04365(14) 0.0383(5) Uani 1 1 d . . .
H84 H -0.0585 0.2879 -0.0068 0.046 Uiso 1 1 calc R . .
C75 C -0.03751(17) 0.04472(13) -0.06471(13) 0.0440(5) Uani 1 1 d . . .
H75 H -0.0218 0.0143 -0.0988 0.053 Uiso 1 1 calc R . .
C76 C -0.12373(16) 0.00487(13) -0.06959(14) 0.0509(6) Uani 1 1 d . . .
H76 H -0.1674 -0.0530 -0.1074 0.061 Uiso 1 1 calc R . .
C78 C -0.08347(13) 0.13276(13) 0.03491(14) 0.0386(5) Uani 1 1 d . . .
H78 H -0.0999 0.1625 0.0689 0.046 Uiso 1 1 calc R . .
C83 C -0.08612(16) 0.37757(16) 0.04321(16) 0.0490(6) Uani 1 1 d . . .
H83 H -0.1329 0.3689 -0.0072 0.059 Uiso 1 1 calc R . .
C81 C 0.00389(18) 0.44867(17) 0.18886(16) 0.0488(6) Uani 1 1 d . . .
H81 H 0.0200 0.4901 0.2390 0.059 Uiso 1 1 calc R . .
C82 C -0.06179(17) 0.43843(17) 0.11544(17) 0.0514(6) Uani 1 1 d . . .
H82 H -0.0901 0.4734 0.1149 0.062 Uiso 1 1 calc R . .
C77 C -0.14706(15) 0.04798(14) -0.02041(16) 0.0507(6) Uani 1 1 d . . .
H77 H -0.2067 0.0200 -0.0241 0.061 Uiso 1 1 calc R . .
N4 N 0.94205(10) 0.38789(10) 0.52632(9) 0.0302(3) Uani 1 1 d . . .
C10 C 0.87295(12) 0.30528(11) 0.52167(11) 0.0277(4) Uani 1 1 d . . .
H10A H 0.8762 0.3120 0.5773 0.033 Uiso 1 1 calc R . .
H10B H 0.8896 0.2603 0.5079 0.033 Uiso 1 1 calc R . .
C12 C 1.03281(14) 0.40520(14) 0.58208(13) 0.0419(5) Uani 1 1 d . . .
H12A H 1.0373 0.4098 0.6373 0.063 Uiso 1 1 calc R . .
H12B H 1.0798 0.4601 0.5850 0.063 Uiso 1 1 calc R . .
H12C H 1.0423 0.3574 0.5613 0.063 Uiso 1 1 calc R . .
C11 C 0.92907(16) 0.46021(14) 0.55650(15) 0.0464(6) Uani 1 1 d . . .
H11A H 0.8705 0.4513 0.5167 0.070 Uiso 1 1 calc R . .
H11B H 0.9792 0.5151 0.5631 0.070 Uiso 1 1 calc R . .
H11C H 0.9287 0.4628 0.6099 0.070 Uiso 1 1 calc R . .
C4 C 0.61348(16) 0.0331(2) 0.18560(14) 0.0703(10) Uani 1 1 d . . .
H4A H 0.5480 -0.0099 0.1602 0.106 Uiso 1 1 calc R . .
H4B H 0.6436 0.0109 0.1598 0.106 Uiso 1 1 calc R . .
H4C H 0.6211 0.0879 0.1775 0.106 Uiso 1 1 calc R . .
C3 C 0.63306(15) -0.03700(15) 0.28440(18) 0.0637(8) Uani 1 1 d . . .
H3A H 0.6597 -0.0287 0.3432 0.096 Uiso 1 1 calc R . .
H3B H 0.6585 -0.0646 0.2570 0.096 Uiso 1 1 calc R . .
H3C H 0.5664 -0.0744 0.2592 0.096 Uiso 1 1 calc R . .
C2 C 0.61547(13) 0.08876(14) 0.31586(14) 0.0445(6) Uani 1 1 d . . .
H2A H 0.6317 0.0854 0.3717 0.053 Uiso 1 1 calc R . .
H2B H 0.5478 0.0555 0.2838 0.053 Uiso 1 1 calc R . .
B2 B 0.44725(12) 0.72782(12) 0.98156(11) 0.0204(3) Uani 1 1 d . . .
C86 C 0.50296(11) 0.78191(11) 0.87130(10) 0.0241(3) Uani 1 1 d . . .
H86 H 0.4769 0.7224 0.8392 0.029 Uiso 1 1 calc R . .
C85 C 0.49434(11) 0.80125(10) 0.94392(10) 0.0214(3) Uani 1 1 d . . .
C87 C 0.54798(12) 0.84579(11) 0.84389(11) 0.0263(3) Uani 1 1 d . . .
H87 H 0.5524 0.8293 0.7944 0.032 Uiso 1 1 calc R . .
C89 C 0.57772(14) 0.95503(12) 0.95958(12) 0.0364(4) Uani 1 1 d . . .
H89 H 0.6030 1.0147 0.9907 0.044 Uiso 1 1 calc R . .
C90 C 0.53254(13) 0.89059(11) 0.98609(11) 0.0326(4) Uani 1 1 d . . .
H90 H 0.5273 0.9078 1.0349 0.039 Uiso 1 1 calc R . .
C88 C 0.58630(12) 0.93331(12) 0.88856(11) 0.0298(4) Uani 1 1 d . . .
H88 H 0.6177 0.9773 0.8707 0.036 Uiso 1 1 calc R . .
C91 C 0.40127(11) 0.76227(10) 1.03313(10) 0.0220(3) Uani 1 1 d . . .
C103 C 0.52646(11) 0.71440(11) 1.04705(10) 0.0215(3) Uani 1 1 d . . .
C102 C 0.27472(11) 0.60449(11) 0.87141(10) 0.0236(3) Uani 1 1 d . . .
H102 H 0.2538 0.6373 0.8963 0.028 Uiso 1 1 calc R . .
C97 C 0.36897(10) 0.63484(10) 0.90483(9) 0.0190(3) Uani 1 1 d . . .
C98 C 0.39404(11) 0.58165(10) 0.86510(10) 0.0221(3) Uani 1 1 d . . .
H98 H 0.4572 0.5988 0.8857 0.027 Uiso 1 1 calc R . .
C100 C 0.23793(12) 0.47789(11) 0.76529(10) 0.0270(4) Uani 1 1 d . . .
H100 H 0.1942 0.4259 0.7186 0.032 Uiso 1 1 calc R . .
C96 C 0.41301(12) 0.75977(10) 1.11154(10) 0.0251(3) Uani 1 1 d . . .
H96 H 0.4515 0.7386 1.1380 0.030 Uiso 1 1 calc R . .
C99 C 0.33058(12) 0.50513(11) 0.79704(10) 0.0246(3) Uani 1 1 d . . .
H99 H 0.3509 0.4714 0.7723 0.030 Uiso 1 1 calc R . .
C92 C 0.34412(12) 0.79580(11) 0.99903(11) 0.0279(4) Uani 1 1 d . . .
H92 H 0.3342 0.7999 0.9462 0.033 Uiso 1 1 calc R . .
C94 C 0.31486(14) 0.81841(12) 1.11671(13) 0.0365(5) Uani 1 1 d . . .
H94 H 0.2857 0.8366 1.1444 0.044 Uiso 1 1 calc R . .
C104 C 0.50664(11) 0.63371(12) 1.05712(11) 0.0257(3) Uani 1 1 d . . .
H104 H 0.4488 0.5840 1.0196 0.031 Uiso 1 1 calc R . .
C108 C 0.61390(12) 0.78398(12) 1.10346(11) 0.0287(4) Uani 1 1 d . . .
H108 H 0.6319 0.8397 1.0983 0.034 Uiso 1 1 calc R . .
C101 C 0.21025(11) 0.52805(11) 0.80302(11) 0.0291(4) Uani 1 1 d . . .
H101 H 0.1469 0.5103 0.7822 0.035 Uiso 1 1 calc R . .
C107 C 0.67555(13) 0.77461(13) 1.16695(12) 0.0355(4) Uani 1 1 d . . .
H107 H 0.7336 0.8238 1.2048 0.043 Uiso 1 1 calc R . .
C93 C 0.30154(13) 0.82329(12) 1.03956(13) 0.0334(4) Uani 1 1 d . . .
H93 H 0.2634 0.8453 1.0142 0.040 Uiso 1 1 calc R . .
C106 C 0.65260(13) 0.69428(14) 1.17505(11) 0.0346(4) Uani 1 1 d . . .
H106 H 0.6945 0.6879 1.2183 0.042 Uiso 1 1 calc R . .
C105 C 0.56785(12) 0.62315(13) 1.11949(12) 0.0312(4) Uani 1 1 d . . .
H105 H 0.5514 0.5673 1.1239 0.037 Uiso 1 1 calc R . .
C95 C 0.37087(13) 0.78692(12) 1.15285(12) 0.0334(4) Uani 1 1 d . . .
H95 H 0.3809 0.7837 1.2060 0.040 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 85.79(6) . . ?
N1 Cu1 N3 83.87(6) . . ?
N2 Cu1 N3 113.40(8) . . ?
N1 Cu1 P1 136.92(4) . . ?
N2 Cu1 P1 111.80(6) . . ?
N3 Cu1 P1 119.80(4) . . ?
C25 P1 C13 106.07(8) . . ?
C25 P1 C19 102.29(8) . . ?
C13 P1 C19 100.45(7) . . ?
C25 P1 Cu1 110.48(6) . . ?
C13 P1 Cu1 112.52(6) . . ?
C19 P1 Cu1 123.32(5) . . ?
N5 Cu2 N7 85.27(6) . . ?
N5 Cu2 P2 136.98(4) . . ?
N7 Cu2 P2 116.98(4) . . ?
N5 Cu2 N6 85.67(6) . . ?
N7 Cu2 N6 114.88(6) . . ?
P2 Cu2 N6 112.78(4) . . ?
C73 P2 C67 104.49(8) . . ?
C73 P2 C79 103.01(8) . . ?
C67 P2 C79 104.82(8) . . ?
C73 P2 Cu2 120.61(6) . . ?
C67 P2 Cu2 109.98(6) . . ?
C79 P2 Cu2 112.53(6) . . ?
C5 N1 C9 110.36(14) . . ?
C5 N1 C1 109.82(15) . . ?
C9 N1 C1 107.60(14) . . ?
C5 N1 Cu1 106.76(11) . . ?
C9 N1 Cu1 117.60(11) . . ?
C1 N1 Cu1 104.41(10) . . ?
C7 N3 C8 108.30(18) . . ?
C7 N3 C6 109.62(18) . . ?
C8 N3 C6 108.29(15) . . ?
C7 N3 Cu1 106.06(12) . . ?
C8 N3 Cu1 120.01(15) . . ?
C6 N3 Cu1 104.26(13) . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C5 C6 111.25(16) . . ?
N1 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N1 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N3 C6 C5 111.23(15) . . ?
N3 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N3 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C18 C13 C14 118.76(16) . . ?
C18 C13 P1 118.70(13) . . ?
C14 C13 P1 122.48(14) . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C18 C17 120.7(2) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C16 C15 120.19(19) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C24 C19 C20 118.76(15) . . ?
C24 C19 P1 118.39(13) . . ?
C20 C19 P1 122.83(13) . . ?
C23 C22 C21 119.83(17) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C19 C24 C23 120.87(16) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C22 C23 C24 119.91(18) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C20 C21 120.28(17) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 120.35(18) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C30 C25 C26 118.52(18) . . ?
C30 C25 P1 124.16(14) . . ?
C26 C25 P1 117.19(14) . . ?
C29 C30 C25 120.11(19) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
C27 C26 C25 120.89(19) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C29 C30 120.9(2) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C28 C27 C26 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 119.4(2) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
N1 C9 C10 115.07(14) . . ?
N1 C9 H9A 108.5 . . ?
C10 C9 H9A 108.5 . . ?
N1 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
N1 C1 C2 111.03(15) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C2 N2 C4 109.98(17) . . ?
C2 N2 C3 108.6(2) . . ?
C4 N2 C3 107.59(19) . . ?
C2 N2 Cu1 101.27(11) . . ?
C4 N2 Cu1 112.62(17) . . ?
C3 N2 Cu1 116.53(13) . . ?
C43 B1 C37 108.17(14) . . ?
C43 B1 C49 112.39(14) . . ?
C37 B1 C49 108.57(14) . . ?
C43 B1 C31 108.69(14) . . ?
C37 B1 C31 109.68(13) . . ?
C49 B1 C31 109.32(14) . . ?
C44 C43 C48 114.48(17) . . ?
C44 C43 B1 123.17(15) . . ?
C48 C43 B1 122.33(16) . . ?
C38 C37 C42 114.69(15) . . ?
C38 C37 B1 122.36(15) . . ?
C42 C37 B1 122.88(14) . . ?
C36 C31 C32 114.45(16) . . ?
C36 C31 B1 123.39(16) . . ?
C32 C31 B1 122.14(16) . . ?
C45 C44 C43 123.34(17) . . ?
C45 C44 H44 118.3 . . ?
C43 C44 H44 118.3 . . ?
C40 C39 C38 120.22(17) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C54 C49 C50 114.59(17) . . ?
C54 C49 B1 125.57(17) . . ?
C50 C49 B1 119.83(16) . . ?
C41 C42 C37 123.06(16) . . ?
C41 C42 H42 118.5 . . ?
C37 C42 H42 118.5 . . ?
C47 C46 C45 118.95(19) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C39 C38 C37 123.06(17) . . ?
C39 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
C40 C41 C42 120.22(17) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C46 C45 C44 119.89(18) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C53 C54 C49 122.4(2) . . ?
C53 C54 H54 118.8 . . ?
C49 C54 H54 118.8 . . ?
C31 C36 C35 123.0(2) . . ?
C31 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C47 C48 C43 122.90(18) . . ?
C47 C48 H48 118.6 . . ?
C43 C48 H48 118.6 . . ?
C46 C47 C48 120.36(18) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C35 C34 C33 118.72(17) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C33 C32 C31 123.4(2) . . ?
C33 C32 H32 118.3 . . ?
C31 C32 H32 118.3 . . ?
C34 C35 C36 120.5(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C34 C33 C32 119.94(19) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C41 C40 C39 118.73(17) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C52 C51 C50 120.0(2) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C50 C49 123.5(2) . . ?
C51 C50 H50 118.2 . . ?
C49 C50 H50 118.2 . . ?
C51 C52 C53 118.6(2) . . ?
C51 C52 H52 120.7 . . ?
C53 C52 H52 120.7 . . ?
C52 C53 C54 120.9(2) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C63 N5 C59 109.38(14) . . ?
C63 N5 C55 109.02(14) . . ?
C59 N5 C55 109.49(14) . . ?
C63 N5 Cu2 119.01(11) . . ?
C59 N5 Cu2 105.39(11) . . ?
C55 N5 Cu2 104.18(11) . . ?
C62 N7 C61 107.59(16) . . ?
C62 N7 C60 108.85(16) . . ?
C61 N7 C60 108.94(15) . . ?
C62 N7 Cu2 111.39(11) . . ?
C61 N7 Cu2 116.69(12) . . ?
C60 N7 Cu2 103.10(11) . . ?
C58 N6 C56 108.40(15) . . ?
C58 N6 C57 107.22(15) . . ?
C56 N6 C57 110.74(15) . . ?
C58 N6 Cu2 114.41(11) . . ?
C56 N6 Cu2 100.50(10) . . ?
C57 N6 Cu2 115.29(11) . . ?
C65 N8 C64 110.88(19) . . ?
C65 N8 C66 109.25(19) . . ?
C64 N8 C66 110.67(19) . . ?
N6 C56 C55 111.68(15) . . ?
N6 C56 H56A 109.3 . . ?
C55 C56 H56A 109.3 . . ?
N6 C56 H56B 109.3 . . ?
C55 C56 H56B 109.3 . . ?
H56A C56 H56B 107.9 . . ?
N5 C55 C56 111.16(15) . . ?
N5 C55 H55A 109.4 . . ?
C56 C55 H55A 109.4 . . ?
N5 C55 H55B 109.4 . . ?
C56 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
N5 C59 C60 111.61(15) . . ?
N5 C59 H59A 109.3 . . ?
C60 C59 H59A 109.3 . . ?
N5 C59 H59B 109.3 . . ?
C60 C59 H59B 109.3 . . ?
H59A C59 H59B 108.0 . . ?
N5 C63 C64 112.86(15) . . ?
N5 C63 H63A 109.0 . . ?
C64 C63 H63A 109.0 . . ?
N5 C63 H63B 109.0 . . ?
C64 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
N8 C64 C63 111.30(16) . . ?
N8 C64 H64A 109.4 . . ?
C63 C64 H64A 109.4 . . ?
N8 C64 H64B 109.4 . . ?
C63 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
N7 C60 C59 111.66(15) . . ?
N7 C60 H60A 109.3 . . ?
C59 C60 H60A 109.3 . . ?
N7 C60 H60B 109.3 . . ?
C59 C60 H60B 109.3 . . ?
H60A C60 H60B 107.9 . . ?
N6 C57 H57A 109.5 . . ?
N6 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N6 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N7 C62 H62A 109.5 . . ?
N7 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N7 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N6 C58 H58A 109.5 . . ?
N6 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N6 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N7 C61 H61A 109.5 . . ?
N7 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N7 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N8 C65 H65A 109.5 . . ?
N8 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N8 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N8 C66 H66A 109.5 . . ?
N8 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N8 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C72 118.93(18) . . ?
C68 C67 P2 117.01(14) . . ?
C72 C67 P2 123.86(15) . . ?
C74 C73 C78 118.14(17) . . ?
C74 C73 P2 119.22(14) . . ?
C78 C73 P2 122.64(15) . . ?
C84 C79 C80 119.01(17) . . ?
C84 C79 P2 119.06(15) . . ?
C80 C79 P2 121.27(14) . . ?
C69 C68 C67 120.77(19) . . ?
C69 C68 H68 119.6 . . ?
C67 C68 H68 119.6 . . ?
C71 C70 C69 120.4(2) . . ?
C71 C70 H70 119.8 . . ?
C69 C70 H70 119.8 . . ?
C70 C69 C68 119.5(2) . . ?
C70 C69 H69 120.2 . . ?
C68 C69 H69 120.2 . . ?
C75 C74 C73 120.8(2) . . ?
C75 C74 H74 119.6 . . ?
C73 C74 H74 119.6 . . ?
C70 C71 C72 120.7(2) . . ?
C70 C71 H71 119.7 . . ?
C72 C71 H71 119.7 . . ?
C71 C72 C67 119.7(2) . . ?
C71 C72 H72 120.1 . . ?
C67 C72 H72 120.1 . . ?
C79 C80 C81 119.9(2) . . ?
C79 C80 H80 120.1 . . ?
C81 C80 H80 120.1 . . ?
C79 C84 C83 120.7(2) . . ?
C79 C84 H84 119.6 . . ?
C83 C84 H84 119.6 . . ?
C76 C75 C74 120.0(2) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C77 C76 C75 120.52(19) . . ?
C77 C76 H76 119.7 . . ?
C75 C76 H76 119.7 . . ?
C77 C78 C73 120.5(2) . . ?
C77 C78 H78 119.8 . . ?
C73 C78 H78 119.8 . . ?
C82 C83 C84 120.1(2) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
C82 C81 C80 120.5(2) . . ?
C82 C81 H81 119.8 . . ?
C80 C81 H81 119.8 . . ?
C83 C82 C81 119.7(2) . . ?
C83 C82 H82 120.1 . . ?
C81 C82 H82 120.1 . . ?
C76 C77 C78 120.0(2) . . ?
C76 C77 H77 120.0 . . ?
C78 C77 H77 120.0 . . ?
C11 N4 C10 111.63(16) . . ?
C11 N4 C12 109.29(15) . . ?
C10 N4 C12 108.78(15) . . ?
N4 C10 C9 116.93(15) . . ?
N4 C10 H10A 108.1 . . ?
C9 C10 H10A 108.1 . . ?
N4 C10 H10B 108.1 . . ?
C9 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C2 C1 111.7(2) . . ?
N2 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C97 B2 C91 110.62(13) . . ?
C97 B2 C103 110.02(13) . . ?
C91 B2 C103 107.31(13) . . ?
C97 B2 C85 109.05(13) . . ?
C91 B2 C85 109.74(13) . . ?
C103 B2 C85 110.09(13) . . ?
C87 C86 C85 123.16(15) . . ?
C87 C86 H86 118.4 . . ?
C85 C86 H86 118.4 . . ?
C86 C85 C90 114.51(16) . . ?
C86 C85 B2 124.60(14) . . ?
C90 C85 B2 120.85(15) . . ?
C88 C87 C86 120.23(17) . . ?
C88 C87 H87 119.9 . . ?
C86 C87 H87 119.9 . . ?
C88 C89 C90 120.71(17) . . ?
C88 C89 H89 119.6 . . ?
C90 C89 H89 119.6 . . ?
C89 C90 C85 122.96(18) . . ?
C89 C90 H90 118.5 . . ?
C85 C90 H90 118.5 . . ?
C89 C88 C87 118.40(18) . . ?
C89 C88 H88 120.8 . . ?
C87 C88 H88 120.8 . . ?
C96 C91 C92 114.62(15) . . ?
C96 C91 B2 124.38(14) . . ?
C92 C91 B2 120.99(15) . . ?
C108 C103 C104 115.04(15) . . ?
C108 C103 B2 122.75(15) . . ?
C104 C103 B2 121.73(14) . . ?
C101 C102 C97 122.74(15) . . ?
C101 C102 H102 118.6 . . ?
C97 C102 H102 118.6 . . ?
C102 C97 C98 114.96(14) . . ?
C102 C97 B2 123.98(13) . . ?
C98 C97 B2 120.98(14) . . ?
C99 C98 C97 122.98(15) . . ?
C99 C98 H98 118.5 . . ?
C97 C98 H98 118.5 . . ?
C99 C100 C101 118.65(15) . . ?
C99 C100 H100 120.7 . . ?
C101 C100 H100 120.7 . . ?
C95 C96 C91 123.21(17) . . ?
C95 C96 H96 118.4 . . ?
C91 C96 H96 118.4 . . ?
C100 C99 C98 120.22(15) . . ?
C100 C99 H99 119.9 . . ?
C98 C99 H99 119.9 . . ?
C93 C92 C91 122.87(18) . . ?
C93 C92 H92 118.6 . . ?
C91 C92 H92 118.6 . . ?
C95 C94 C93 119.22(17) . . ?
C95 C94 H94 120.4 . . ?
C93 C94 H94 120.4 . . ?
C105 C104 C103 123.07(16) . . ?
C105 C104 H104 118.5 . . ?
C103 C104 H104 118.5 . . ?
C107 C108 C103 122.50(18) . . ?
C107 C108 H108 118.7 . . ?
C103 C108 H108 118.7 . . ?
C100 C101 C102 120.44(15) . . ?
C100 C101 H101 119.8 . . ?
C102 C101 H101 119.8 . . ?
C106 C107 C108 120.37(17) . . ?
C106 C107 H107 119.8 . . ?
C108 C107 H107 119.8 . . ?
C94 C93 C92 119.97(18) . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C107 C106 C105 119.19(17) . . ?
C107 C106 H106 120.4 . . ?
C105 C106 H106 120.4 . . ?
C106 C105 C104 119.79(18) . . ?
C106 C105 H105 120.1 . . ?
C104 C105 H105 120.1 . . ?
C94 C95 C96 120.09(19) . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.1450(14) . ?
Cu1 N2 2.1753(17) . ?
Cu1 N3 2.1865(18) . ?
Cu1 P1 2.1910(5) . ?
P1 C25 1.8275(19) . ?
P1 C13 1.8288(17) . ?
P1 C19 1.8374(16) . ?
Cu2 N5 2.1454(15) . ?
Cu2 N7 2.1540(15) . ?
Cu2 P2 2.1806(5) . ?
Cu2 N6 2.1994(14) . ?
P2 C73 1.8230(17) . ?
P2 C67 1.8273(18) . ?
P2 C79 1.8345(17) . ?
N1 C5 1.484(3) . ?
N1 C9 1.490(2) . ?
N1 C1 1.498(2) . ?
N3 C7 1.472(3) . ?
N3 C8 1.475(3) . ?
N3 C6 1.483(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C5 C6 1.519(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C13 C18 1.388(3) . ?
C13 C14 1.405(2) . ?
C14 C15 1.394(3) . ?
C14 H14 0.9500 . ?
C18 C17 1.395(3) . ?
C18 H18 0.9500 . ?
C15 C16 1.381(4) . ?
C15 H15 0.9500 . ?
C17 C16 1.380(3) . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C19 C24 1.389(2) . ?
C19 C20 1.389(2) . ?
C22 C23 1.379(3) . ?
C22 C21 1.381(3) . ?
C22 H22 0.9500 . ?
C24 C23 1.390(2) . ?
C24 H24 0.9500 . ?
C23 H23 0.9500 . ?
C20 C21 1.391(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C25 C30 1.390(2) . ?
C25 C26 1.395(3) . ?
C30 C29 1.385(3) . ?
C30 H30 0.9500 . ?
C26 C27 1.382(3) . ?
C26 H26 0.9500 . ?
C29 C28 1.382(3) . ?
C29 H29 0.9500 . ?
C27 C28 1.378(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C9 C10 1.520(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C1 C2 1.517(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
N2 C2 1.478(2) . ?
N2 C4 1.479(3) . ?
N2 C3 1.482(3) . ?
B1 C43 1.646(3) . ?
B1 C37 1.649(2) . ?
B1 C49 1.655(3) . ?
B1 C31 1.657(2) . ?
C43 C44 1.400(2) . ?
C43 C48 1.409(2) . ?
C37 C38 1.400(2) . ?
C37 C42 1.407(2) . ?
C31 C36 1.392(3) . ?
C31 C32 1.406(3) . ?
C44 C45 1.397(3) . ?
C44 H44 0.9500 . ?
C39 C40 1.385(3) . ?
C39 C38 1.389(2) . ?
C39 H39 0.9500 . ?
C49 C54 1.396(2) . ?
C49 C50 1.408(3) . ?
C42 C41 1.385(2) . ?
C42 H42 0.9500 . ?
C46 C47 1.380(3) . ?
C46 C45 1.384(3) . ?
C46 H46 0.9500 . ?
C38 H38 0.9500 . ?
C41 C40 1.385(3) . ?
C41 H41 0.9500 . ?
C45 H45 0.9500 . ?
C54 C53 1.395(3) . ?
C54 H54 0.9500 . ?
C36 C35 1.394(3) . ?
C36 H36 0.9500 . ?
C48 C47 1.393(3) . ?
C48 H48 0.9500 . ?
C47 H47 0.9500 . ?
C34 C35 1.379(3) . ?
C34 C33 1.380(3) . ?
C34 H34 0.9500 . ?
C32 C33 1.388(3) . ?
C32 H32 0.9500 . ?
C35 H35 0.9500 . ?
C33 H33 0.9500 . ?
C40 H40 0.9500 . ?
C51 C52 1.378(3) . ?
C51 C50 1.384(3) . ?
C51 H51 0.9500 . ?
C50 H50 0.9500 . ?
C52 C53 1.380(4) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
N5 C63 1.483(2) . ?
N5 C59 1.484(2) . ?
N5 C55 1.497(2) . ?
N7 C62 1.480(2) . ?
N7 C61 1.481(2) . ?
N7 C60 1.485(2) . ?
N6 C58 1.475(2) . ?
N6 C56 1.480(2) . ?
N6 C57 1.484(2) . ?
N8 C65 1.445(3) . ?
N8 C64 1.460(2) . ?
N8 C66 1.461(3) . ?
C56 C55 1.512(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C59 C60 1.514(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C63 C64 1.520(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.394(3) . ?
C67 C72 1.398(3) . ?
C73 C74 1.390(3) . ?
C73 C78 1.404(3) . ?
C79 C84 1.385(3) . ?
C79 C80 1.387(3) . ?
C68 C69 1.390(3) . ?
C68 H68 0.9500 . ?
C70 C71 1.376(3) . ?
C70 C69 1.378(3) . ?
C70 H70 0.9500 . ?
C69 H69 0.9500 . ?
C74 C75 1.387(3) . ?
C74 H74 0.9500 . ?
C71 C72 1.388(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C80 C81 1.394(3) . ?
C80 H80 0.9500 . ?
C84 C83 1.389(3) . ?
C84 H84 0.9500 . ?
C75 C76 1.376(4) . ?
C75 H75 0.9500 . ?
C76 C77 1.370(4) . ?
C76 H76 0.9500 . ?
C78 C77 1.391(3) . ?
C78 H78 0.9500 . ?
C83 C82 1.372(4) . ?
C83 H83 0.9500 . ?
C81 C82 1.379(3) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C77 H77 0.9500 . ?
N4 C11 1.461(2) . ?
N4 C10 1.462(2) . ?
N4 C12 1.462(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
B2 C97 1.646(2) . ?
B2 C91 1.646(2) . ?
B2 C103 1.652(2) . ?
B2 C85 1.654(3) . ?
C86 C87 1.395(3) . ?
C86 C85 1.401(2) . ?
C86 H86 0.9500 . ?
C85 C90 1.404(2) . ?
C87 C88 1.386(2) . ?
C87 H87 0.9500 . ?
C89 C88 1.379(3) . ?
C89 C90 1.391(3) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C88 H88 0.9500 . ?
C91 C96 1.399(2) . ?
C91 C92 1.410(2) . ?
C103 C108 1.401(2) . ?
C103 C104 1.405(2) . ?
C102 C101 1.395(2) . ?
C102 C97 1.399(2) . ?
C102 H102 0.9500 . ?
C97 C98 1.408(2) . ?
C98 C99 1.391(2) . ?
C98 H98 0.9500 . ?
C100 C99 1.385(2) . ?
C100 C101 1.386(2) . ?
C100 H100 0.9500 . ?
C96 C95 1.396(2) . ?
C96 H96 0.9500 . ?
C99 H99 0.9500 . ?
C92 C93 1.396(2) . ?
C92 H92 0.9500 . ?
C94 C95 1.377(3) . ?
C94 C93 1.384(3) . ?
C94 H94 0.9500 . ?
C104 C105 1.392(2) . ?
C104 H104 0.9500 . ?
C108 C107 1.396(3) . ?
C108 H108 0.9500 . ?
C101 H101 0.9500 . ?
C107 C106 1.379(3) . ?
C107 H107 0.9500 . ?
C93 H93 0.9500 . ?
C106 C105 1.383(3) . ?
C106 H106 0.9500 . ?
C105 H105 0.9500 . ?
C95 H95 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168347668
