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#$Date: 2024-10-06 09:07:30 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295141 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/37/7133731.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_7133731
loop_
_publ_author_name
'Dowling, Keri'
'Kruczyński, Tomasz'
'Dutta, Sanjay'
'Le, D. P. Ngan'
'Gozem, Samer'
'McMillen, Colin D.'
'Bhuvanesh, Nattamai'
'Stollenz, Michael'
_publ_section_title
;
 Facile interconversion of mesitylcopper into a
 CuMes-Cu₂bis(amidinate) triangle and a tetracuprous
 Möbius strip.
;
_journal_issue                   79
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11136
_journal_page_last               11139
_journal_paper_doi               10.1039/d4cc03935a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C64 H88 Cu4 N12'
_chemical_formula_weight         1279.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2024-07-26 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                91.7413(14)
_cell_angle_beta                 90.1643(14)
_cell_angle_gamma                110.6086(13)
_cell_formula_units_Z            2
_cell_length_a                   12.4666(3)
_cell_length_b                   15.4770(4)
_cell_length_c                   17.6182(4)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.55
_cell_measurement_theta_min      3.05
_cell_volume                     3180.01(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            74123
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.497
_diffrn_reflns_theta_min         3.052
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    1.872
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.061
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         11687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0669
_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)+15.8910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1464
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8915
_reflns_number_total             11687
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03935a3.cif
_cod_data_source_block           2-2C7H8
_cod_depositor_comments
'Adding full bibliography for 7133729--7133731.cif.'
_cod_database_code               7133731
_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.
;
_shelx_estimated_absorpt_t_min   0.818
_shelx_estimated_absorpt_t_max   0.894
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.86153(5) 0.58305(4) 0.68391(3) 0.02215(15) Uani 1 1 d . . . . .
Cu2 Cu 0.77372(5) 0.61458(4) 0.80061(3) 0.02226(15) Uani 1 1 d . . . . .
Cu3 Cu 0.54869(5) 0.17480(4) 0.77763(4) 0.02384(15) Uani 1 1 d . . . . .
Cu4 Cu 0.47566(6) 0.01138(4) 0.80901(4) 0.02722(16) Uani 1 1 d . . . . .
N1 N 0.6916(3) 0.4925(2) 0.5186(2) 0.0238(8) Uani 1 1 d . . . . .
N2 N 0.7282(3) 0.2617(3) 0.6144(2) 0.0269(8) Uani 1 1 d . . . . .
N3 N 0.8416(3) 0.5482(3) 0.9775(2) 0.0243(8) Uani 1 1 d . . . . .
N4 N 0.5213(3) 0.3420(2) 0.9168(2) 0.0231(8) Uani 1 1 d . . . . .
N5 N 0.7325(3) 0.5871(2) 0.63209(18) 0.0196(7) Uani 1 1 d . . . . .
N6 N 0.6440(3) 0.6118(2) 0.74338(19) 0.0207(7) Uani 1 1 d . . . . .
N7 N 0.9806(3) 0.5688(2) 0.74242(19) 0.0202(7) Uani 1 1 d . . . . .
N8 N 0.8977(3) 0.6029(2) 0.85280(19) 0.0201(7) Uani 1 1 d . . . . .
N9 N 0.6340(3) 0.1434(2) 0.7020(2) 0.0257(8) Uani 1 1 d . . . . .
N10 N 0.5414(3) -0.0146(2) 0.7176(2) 0.0284(8) Uani 1 1 d . . . . .
N11 N 0.4595(3) 0.1922(2) 0.8571(2) 0.0237(8) Uani 1 1 d . . . . .
N12 N 0.4116(3) 0.0422(2) 0.8998(2) 0.0248(8) Uani 1 1 d . . . . .
C1 C 0.6492(4) 0.4109(3) 0.5651(2) 0.0268(9) Uani 1 1 d . . . . .
H1A H 0.574074 0.406515 0.586322 0.032 Uiso 1 1 calc R U . . .
H1B H 0.703173 0.417593 0.608048 0.032 Uiso 1 1 calc R U . . .
C2 C 0.6361(4) 0.3230(3) 0.5193(3) 0.0285(10) Uani 1 1 d . . . . .
H2A H 0.704433 0.333464 0.487317 0.034 Uiso 1 1 calc R U . . .
H2B H 0.568310 0.307687 0.485114 0.034 Uiso 1 1 calc R U . . .
C3 C 0.6221(4) 0.2413(3) 0.5702(3) 0.0285(10) Uani 1 1 d . . . . .
H3A H 0.556708 0.232339 0.604641 0.034 Uiso 1 1 calc R U . . .
H3B H 0.606982 0.184056 0.538761 0.034 Uiso 1 1 calc R U . . .
C4 C 0.7713(4) 0.4583(3) 0.9434(2) 0.0267(9) Uani 1 1 d . . . . .
H4A H 0.821566 0.424985 0.925085 0.032 Uiso 1 1 calc R U . . .
H4B H 0.727584 0.467558 0.899363 0.032 Uiso 1 1 calc R U . . .
C5 C 0.6893(4) 0.4014(3) 1.0013(3) 0.0286(10) Uani 1 1 d . . . . .
H5A H 0.650536 0.439906 1.026918 0.034 Uiso 1 1 calc R U . . .
H5B H 0.733153 0.382468 1.040297 0.034 Uiso 1 1 calc R U . . .
C6 C 0.5993(4) 0.3156(3) 0.9651(2) 0.0249(9) Uani 1 1 d . . . . .
H6A H 0.637431 0.280496 0.934361 0.030 Uiso 1 1 calc R U . . .
H6B H 0.555417 0.275232 1.005341 0.030 Uiso 1 1 calc R U . . .
C7 C 0.7285(3) 0.5715(3) 0.5511(2) 0.0197(8) Uani 1 1 d . . . . .
C8 C 0.7827(4) 0.6582(3) 0.5047(2) 0.0244(9) Uani 1 1 d . . . . .
C9 C 0.7403(5) 0.7361(3) 0.5304(3) 0.0377(12) Uani 1 1 d . . . . .
H9A H 0.657536 0.716798 0.520902 0.057 Uiso 1 1 calc R U . . .
H9B H 0.779905 0.791591 0.502019 0.057 Uiso 1 1 calc R U . . .
H9C H 0.756317 0.749769 0.584852 0.057 Uiso 1 1 calc R U . . .
C10 C 0.7542(4) 0.6362(3) 0.4205(3) 0.0313(10) Uani 1 1 d . . . . .
H10A H 0.786971 0.590471 0.402287 0.047 Uiso 1 1 calc R U . . .
H10B H 0.786519 0.692709 0.391914 0.047 Uiso 1 1 calc R U . . .
H10C H 0.670818 0.611216 0.413060 0.047 Uiso 1 1 calc R U . . .
C11 C 0.9135(4) 0.6912(3) 0.5171(3) 0.0344(11) Uani 1 1 d . . . . .
H11A H 0.931669 0.704669 0.571279 0.052 Uiso 1 1 calc R U . . .
H11B H 0.950219 0.747149 0.488593 0.052 Uiso 1 1 calc R U . . .
H11C H 0.941851 0.642660 0.499232 0.052 Uiso 1 1 calc R U . . .
C12 C 0.6378(4) 0.5920(3) 0.6668(2) 0.0204(8) Uani 1 1 d . . . . .
C13 C 0.5327(4) 0.5779(3) 0.6274(2) 0.0230(9) Uani 1 1 d . . . . .
H13 H 0.525975 0.562263 0.574589 0.028 Uiso 1 1 calc R U . . .
C14 C 0.4421(4) 0.5867(3) 0.6652(3) 0.0267(9) Uani 1 1 d . . . . .
H14 H 0.372539 0.577797 0.638561 0.032 Uiso 1 1 calc R U . . .
C15 C 0.4504(4) 0.6087(3) 0.7428(2) 0.0251(9) Uani 1 1 d . . . . .
H15 H 0.387267 0.614877 0.769540 0.030 Uiso 1 1 calc R U . . .
C16 C 0.5526(4) 0.6212(3) 0.7796(3) 0.0249(9) Uani 1 1 d . . . . .
C17 C 0.5704(4) 0.6472(4) 0.8626(2) 0.0308(10) Uani 1 1 d . . . . .
H17A H 0.588889 0.599442 0.889268 0.046 Uiso 1 1 calc R U . . .
H17B H 0.500167 0.652740 0.883455 0.046 Uiso 1 1 calc R U . . .
H17C H 0.633622 0.706429 0.869438 0.046 Uiso 1 1 calc R U . . .
C18 C 0.8975(3) 0.6120(3) 0.9339(2) 0.0215(9) Uani 1 1 d . . . . .
C19 C 0.9600(4) 0.7085(3) 0.9677(3) 0.0272(9) Uani 1 1 d . . . . .
C20 C 1.0783(4) 0.7531(3) 0.9335(3) 0.0372(12) Uani 1 1 d . . . . .
H20A H 1.128259 0.719847 0.949038 0.056 Uiso 1 1 calc R U . . .
H20B H 1.111373 0.817716 0.951486 0.056 Uiso 1 1 calc R U . . .
H20C H 1.071362 0.750376 0.877966 0.056 Uiso 1 1 calc R U . . .
C21 C 0.8881(4) 0.7683(3) 0.9507(3) 0.0340(11) Uani 1 1 d . . . . .
H21A H 0.881317 0.772529 0.895659 0.051 Uiso 1 1 calc R U . . .
H21B H 0.925413 0.830244 0.973597 0.051 Uiso 1 1 calc R U . . .
H21C H 0.811586 0.740230 0.972100 0.051 Uiso 1 1 calc R U . . .
C22 C 0.9731(5) 0.7059(4) 1.0540(3) 0.0395(12) Uani 1 1 d . . . . .
H22A H 0.897232 0.679277 1.076602 0.059 Uiso 1 1 calc R U . . .
H22B H 1.011315 0.768869 1.074819 0.059 Uiso 1 1 calc R U . . .
H22C H 1.019139 0.668058 1.065858 0.059 Uiso 1 1 calc R U . . .
C23 C 0.9759(3) 0.5717(3) 0.8205(2) 0.0210(8) Uani 1 1 d . . . . .
C24 C 1.0530(4) 0.5420(3) 0.8641(2) 0.0243(9) Uani 1 1 d . . . . .
H24 H 1.049134 0.541908 0.917904 0.029 Uiso 1 1 calc R U . . .
C25 C 1.1318(4) 0.5140(3) 0.8276(3) 0.0261(9) Uani 1 1 d . . . . .
H25 H 1.182311 0.493568 0.856437 0.031 Uiso 1 1 calc R U . . .
C26 C 1.1396(4) 0.5147(3) 0.7480(3) 0.0269(9) Uani 1 1 d . . . . .
H26 H 1.195951 0.496684 0.722677 0.032 Uiso 1 1 calc R U . . .
C27 C 1.0631(4) 0.5424(3) 0.7078(2) 0.0247(9) Uani 1 1 d . . . . .
C28 C 1.0641(4) 0.5450(4) 0.6224(3) 0.0314(10) Uani 1 1 d . . . . .
H28A H 0.990581 0.502932 0.601761 0.047 Uiso 1 1 calc R U . . .
H28B H 1.126182 0.525873 0.603050 0.047 Uiso 1 1 calc R U . . .
H28C H 1.076218 0.608011 0.606883 0.047 Uiso 1 1 calc R U . . .
C29 C 0.7294(4) 0.2156(3) 0.6720(2) 0.0257(9) Uani 1 1 d . . . . .
C30 C 0.8399(4) 0.2468(3) 0.7210(3) 0.0289(10) Uani 1 1 d . . . . .
C31 C 0.9452(4) 0.2851(4) 0.6710(3) 0.0362(11) Uani 1 1 d . . . . .
H31A H 0.940546 0.337814 0.643534 0.054 Uiso 1 1 calc R U . . .
H31B H 0.947804 0.236831 0.634425 0.054 Uiso 1 1 calc R U . . .
H31C H 1.014741 0.305063 0.702843 0.054 Uiso 1 1 calc R U . . .
C32 C 0.8337(4) 0.3234(3) 0.7762(3) 0.0337(11) Uani 1 1 d . . . . .
H32A H 0.766678 0.298938 0.808546 0.051 Uiso 1 1 calc R U . . .
H32B H 0.827067 0.374519 0.747295 0.051 Uiso 1 1 calc R U . . .
H32C H 0.903376 0.345854 0.807876 0.051 Uiso 1 1 calc R U . . .
C33 C 0.8534(4) 0.1681(4) 0.7660(3) 0.0370(11) Uani 1 1 d . . . . .
H33A H 0.927193 0.190221 0.793290 0.056 Uiso 1 1 calc R U . . .
H33B H 0.850613 0.116869 0.730969 0.056 Uiso 1 1 calc R U . . .
H33C H 0.791117 0.146763 0.802435 0.056 Uiso 1 1 calc R U . . .
C34 C 0.6195(4) 0.0564(3) 0.6798(2) 0.0262(9) Uani 1 1 d . . . . .
C35 C 0.6810(4) 0.0341(3) 0.6188(3) 0.0307(10) Uani 1 1 d . . . . .
H35 H 0.736679 0.081790 0.592601 0.037 Uiso 1 1 calc R U . . .
C36 C 0.6591(5) -0.0569(4) 0.5983(3) 0.0391(12) Uani 1 1 d . . . . .
H36 H 0.702591 -0.072130 0.559286 0.047 Uiso 1 1 calc R U . . .
C37 C 0.5744(5) -0.1267(4) 0.6338(3) 0.0424(13) Uani 1 1 d . . . . .
H37 H 0.555888 -0.189361 0.617406 0.051 Uiso 1 1 calc R U . . .
C38 C 0.5177(4) -0.1035(3) 0.6930(3) 0.0356(11) Uani 1 1 d . . . . .
C39 C 0.4243(5) -0.1757(4) 0.7341(4) 0.0510(15) Uani 1 1 d . . . . .
H39A H 0.453578 -0.185456 0.783614 0.076 Uiso 1 1 calc R U . . .
H39B H 0.399371 -0.233804 0.703954 0.076 Uiso 1 1 calc R U . . .
H39C H 0.359217 -0.154985 0.741594 0.076 Uiso 1 1 calc R U . . .
C40 C 0.4581(4) 0.2835(3) 0.8691(2) 0.0218(9) Uani 1 1 d . . . . .
C41 C 0.3817(4) 0.3133(3) 0.8155(3) 0.0290(10) Uani 1 1 d . . . . .
C42 C 0.3595(4) 0.3973(3) 0.8485(3) 0.0366(11) Uani 1 1 d . . . . .
H42A H 0.320996 0.382114 0.897343 0.055 Uiso 1 1 calc R U . . .
H42B H 0.310590 0.415260 0.813362 0.055 Uiso 1 1 calc R U . . .
H42C H 0.432491 0.448504 0.856118 0.055 Uiso 1 1 calc R U . . .
C43 C 0.4457(5) 0.3385(4) 0.7399(3) 0.0414(13) Uani 1 1 d . . . . .
H43A H 0.399404 0.358899 0.704486 0.062 Uiso 1 1 calc R U . . .
H43B H 0.458748 0.284133 0.717962 0.062 Uiso 1 1 calc R U . . .
H43C H 0.519445 0.388309 0.749267 0.062 Uiso 1 1 calc R U . . .
C44 C 0.2663(4) 0.2346(4) 0.8007(3) 0.0377(12) Uani 1 1 d . . . . .
H44A H 0.225640 0.218341 0.848707 0.057 Uiso 1 1 calc R U . . .
H44B H 0.279890 0.180575 0.778665 0.057 Uiso 1 1 calc R U . . .
H44C H 0.219717 0.254834 0.765337 0.057 Uiso 1 1 calc R U . . .
C45 C 0.4068(4) 0.1286(3) 0.9083(2) 0.0217(9) Uani 1 1 d . . . . .
C46 C 0.3449(4) 0.1480(3) 0.9705(3) 0.0282(10) Uani 1 1 d . . . . .
H46 H 0.338090 0.207093 0.976220 0.034 Uiso 1 1 calc R U . . .
C47 C 0.2956(4) 0.0820(3) 1.0216(3) 0.0325(10) Uani 1 1 d . . . . .
H47 H 0.253576 0.094840 1.062620 0.039 Uiso 1 1 calc R U . . .
C48 C 0.3068(4) -0.0056(3) 1.0140(3) 0.0338(11) Uani 1 1 d . . . . .
H48 H 0.275049 -0.051290 1.050475 0.041 Uiso 1 1 calc R U . . .
C49 C 0.3649(4) -0.0232(3) 0.9522(3) 0.0281(10) Uani 1 1 d . . . . .
C50 C 0.3796(4) -0.1141(3) 0.9401(3) 0.0338(11) Uani 1 1 d . . . . .
H50A H 0.333632 -0.146876 0.895956 0.051 Uiso 1 1 calc R U . . .
H50B H 0.354274 -0.150961 0.985263 0.051 Uiso 1 1 calc R U . . .
H50C H 0.460583 -0.104111 0.931233 0.051 Uiso 1 1 calc R U . . .
C51 C 0.1348(5) 0.0217(4) 0.6032(3) 0.0410(12) Uani 1 1 d . . . . .
C52 C 0.2491(5) 0.0737(4) 0.6203(3) 0.0402(12) Uani 1 1 d . . . . .
H52 H 0.268714 0.135362 0.639655 0.048 Uiso 1 1 calc R U . . .
C53 C 0.3346(5) 0.0367(4) 0.6095(3) 0.0451(13) Uani 1 1 d . . . . .
H53 H 0.412101 0.073013 0.621266 0.054 Uiso 1 1 calc R U . . .
C54 C 0.3069(5) -0.0530(4) 0.5816(3) 0.0444(13) Uani 1 1 d . . . . .
H54 H 0.365177 -0.078654 0.574693 0.053 Uiso 1 1 calc R U . . .
C55 C 0.1938(5) -0.1054(4) 0.5637(3) 0.0434(13) Uani 1 1 d . . . . .
H55 H 0.174697 -0.166809 0.543849 0.052 Uiso 1 1 calc R U . . .
C56 C 0.1085(5) -0.0682(4) 0.5747(3) 0.0415(12) Uani 1 1 d . . . . .
H56 H 0.031098 -0.104673 0.562579 0.050 Uiso 1 1 calc R U . . .
C57 C 0.0416(5) 0.0602(4) 0.6180(3) 0.0522(15) Uani 1 1 d . . . . .
H57A H -0.004804 0.053529 0.571653 0.078 Uiso 1 1 calc R U . . .
H57B H 0.075817 0.125795 0.633076 0.078 Uiso 1 1 calc R U . . .
H57C H -0.007194 0.026548 0.658763 0.078 Uiso 1 1 calc R U . . .
C58 C 1.0415(5) -0.0977(5) 0.7778(3) 0.0512(15) Uani 1 1 d . . . . .
C59 C 1.0309(6) -0.0266(4) 0.8236(3) 0.0545(16) Uani 1 1 d . . . . .
H59 H 1.095061 0.013938 0.851628 0.065 Uiso 1 1 calc R U . . .
C60 C 0.9273(6) -0.0158(4) 0.8278(3) 0.0497(14) Uani 1 1 d . . . . .
H60 H 0.921323 0.033229 0.859153 0.060 Uiso 1 1 calc R U . . .
C61 C 0.8304(6) -0.0721(4) 0.7890(3) 0.0516(15) Uani 1 1 d . . . . .
H61 H 0.759818 -0.061795 0.792408 0.062 Uiso 1 1 calc R U . . .
C62 C 0.8405(6) -0.1430(4) 0.7456(3) 0.0535(15) Uani 1 1 d . . . . .
H62 H 0.775488 -0.183778 0.718489 0.064 Uiso 1 1 calc R U . . .
C63 C 0.9452(6) -0.1565(4) 0.7404(3) 0.0473(14) Uani 1 1 d . . . . .
H63 H 0.950108 -0.207173 0.710632 0.057 Uiso 1 1 calc R U . . .
C64 C 1.1557(6) -0.1096(6) 0.7706(5) 0.081(3) Uani 1 1 d . . . . .
H64A H 1.143928 -0.175436 0.763912 0.122 Uiso 1 1 calc R U . . .
H64B H 1.201737 -0.084709 0.816719 0.122 Uiso 1 1 calc R U . . .
H64C H 1.195737 -0.076509 0.726597 0.122 Uiso 1 1 calc R U . . .
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'
Cu Cu -1.9646 0.5888 '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'
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
N5 Cu1 N7 173.78(15) . . ?
N5 Cu1 Cu2 87.10(10) . . ?
N7 Cu1 Cu2 89.50(11) . . ?
N8 Cu2 N6 173.18(15) . . ?
N8 Cu2 Cu1 87.07(11) . . ?
N6 Cu2 Cu1 89.53(11) . . ?
N11 Cu3 N9 173.30(16) . . ?
N11 Cu3 Cu4 86.10(11) . . ?
N9 Cu3 Cu4 87.29(12) . . ?
N10 Cu4 N12 177.85(15) . . ?
N10 Cu4 Cu3 88.24(11) . . ?
N12 Cu4 Cu3 89.61(11) . . ?
C7 N1 C1 118.9(4) . . ?
C29 N2 C3 119.8(4) . . ?
C18 N3 C4 118.6(4) . . ?
C40 N4 C6 119.1(4) . . ?
C12 N5 C7 118.5(3) . . ?
C12 N5 Cu1 123.9(3) . . ?
C7 N5 Cu1 117.0(2) . . ?
C16 N6 C12 120.0(4) . . ?
C16 N6 Cu2 119.5(3) . . ?
C12 N6 Cu2 120.2(3) . . ?
C27 N7 C23 119.4(3) . . ?
C27 N7 Cu1 119.9(3) . . ?
C23 N7 Cu1 120.0(3) . . ?
C23 N8 C18 118.1(3) . . ?
C23 N8 Cu2 124.0(3) . . ?
C18 N8 Cu2 116.9(3) . . ?
C34 N9 C29 117.5(4) . . ?
C34 N9 Cu3 124.0(3) . . ?
C29 N9 Cu3 118.1(3) . . ?
C38 N10 C34 120.2(4) . . ?
C38 N10 Cu4 119.9(3) . . ?
C34 N10 Cu4 119.7(3) . . ?
C45 N11 C40 117.8(3) . . ?
C45 N11 Cu3 125.2(3) . . ?
C40 N11 Cu3 116.6(3) . . ?
C45 N12 C49 121.1(4) . . ?
C45 N12 Cu4 118.5(3) . . ?
C49 N12 Cu4 120.3(3) . . ?
N1 C1 C2 111.6(3) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C1 C2 C3 112.1(4) . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 C2 108.1(4) . . ?
N2 C3 H3A 110.1 . . ?
C2 C3 H3A 110.1 . . ?
N2 C3 H3B 110.1 . . ?
C2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
N3 C4 C5 110.1(3) . . ?
N3 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C6 112.1(4) . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N4 C6 C5 110.1(4) . . ?
N4 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N4 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N1 C7 N5 124.0(4) . . ?
N1 C7 C8 120.4(4) . . ?
N5 C7 C8 115.4(3) . . ?
C10 C8 C7 110.5(4) . . ?
C10 C8 C9 108.8(4) . . ?
C7 C8 C9 111.5(4) . . ?
C10 C8 C11 109.5(4) . . ?
C7 C8 C11 107.8(4) . . ?
C9 C8 C11 108.8(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 N6 118.3(4) . . ?
N5 C12 C13 123.1(4) . . ?
N6 C12 C13 118.6(4) . . ?
C14 C13 C12 120.1(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 118.0(4) . . ?
C16 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
N6 C16 C15 122.6(4) . . ?
N6 C16 C17 115.6(4) . . ?
C15 C16 C17 121.8(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 N8 124.7(4) . . ?
N3 C18 C19 119.0(4) . . ?
N8 C18 C19 115.9(4) . . ?
C18 C19 C20 112.0(4) . . ?
C18 C19 C21 108.1(4) . . ?
C20 C19 C21 108.5(4) . . ?
C18 C19 C22 110.8(4) . . ?
C20 C19 C22 109.0(4) . . ?
C21 C19 C22 108.4(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N8 C23 N7 117.8(4) . . ?
N8 C23 C24 122.7(4) . . ?
N7 C23 C24 119.4(4) . . ?
C25 C24 C23 119.4(4) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 121.1(4) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 C25 118.0(4) . . ?
C27 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
N7 C27 C26 122.6(4) . . ?
N7 C27 C28 115.5(4) . . ?
C26 C27 C28 121.9(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 N9 126.5(4) . . ?
N2 C29 C30 117.4(4) . . ?
N9 C29 C30 115.7(4) . . ?
C31 C30 C33 107.9(4) . . ?
C31 C30 C32 109.4(4) . . ?
C33 C30 C32 109.5(4) . . ?
C31 C30 C29 110.4(4) . . ?
C33 C30 C29 112.6(4) . . ?
C32 C30 C29 107.1(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N9 C34 N10 118.4(4) . . ?
N9 C34 C35 123.0(4) . . ?
N10 C34 C35 118.5(4) . . ?
C36 C35 C34 119.5(5) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 120.6(5) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 118.6(5) . . ?
C38 C37 H37 120.7 . . ?
C36 C37 H37 120.7 . . ?
N10 C38 C37 122.3(5) . . ?
N10 C38 C39 116.3(4) . . ?
C37 C38 C39 121.5(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 N11 124.2(4) . . ?
N4 C40 C41 118.8(4) . . ?
N11 C40 C41 116.7(4) . . ?
C42 C41 C40 110.8(4) . . ?
C42 C41 C44 109.0(4) . . ?
C40 C41 C44 111.0(4) . . ?
C42 C41 C43 109.3(4) . . ?
C40 C41 C43 107.4(4) . . ?
C44 C41 C43 109.3(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N11 C45 N12 118.8(4) . . ?
N11 C45 C46 122.4(4) . . ?
N12 C45 C46 118.8(4) . . ?
C47 C46 C45 120.1(4) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.2(4) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 118.5(4) . . ?
C49 C48 H48 120.8 . . ?
C47 C48 H48 120.8 . . ?
N12 C49 C48 121.3(4) . . ?
N12 C49 C50 117.2(4) . . ?
C48 C49 C50 121.5(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 C52 118.4(5) . . ?
C56 C51 C57 120.5(5) . . ?
C52 C51 C57 121.1(5) . . ?
C53 C52 C51 121.0(5) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C54 C53 C52 119.9(5) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 119.9(5) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C56 120.1(5) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 120.8(5) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C63 C58 C59 118.3(6) . . ?
C63 C58 C64 121.6(7) . . ?
C59 C58 C64 120.1(7) . . ?
C60 C59 C58 119.0(6) . . ?
C60 C59 H59 120.5 . . ?
C58 C59 H59 120.5 . . ?
C59 C60 C61 123.7(6) . . ?
C59 C60 H60 118.1 . . ?
C61 C60 H60 118.1 . . ?
C62 C61 C60 117.0(6) . . ?
C62 C61 H61 121.5 . . ?
C60 C61 H61 121.5 . . ?
C61 C62 C63 120.8(6) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C58 C63 C62 121.1(6) . . ?
C58 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C58 C64 H64A 109.5 . . ?
C58 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C58 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
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 N5 1.869(3) . ?
Cu1 N7 1.884(3) . ?
Cu1 Cu2 2.4477(8) . ?
Cu2 N8 1.861(3) . ?
Cu2 N6 1.891(3) . ?
Cu3 N11 1.861(4) . ?
Cu3 N9 1.864(4) . ?
Cu3 Cu4 2.4493(9) . ?
Cu4 N10 1.905(4) . ?
Cu4 N12 1.911(4) . ?
N1 C7 1.263(5) . ?
N1 C1 1.463(6) . ?
N2 C29 1.262(6) . ?
N2 C3 1.464(6) . ?
N3 C18 1.272(6) . ?
N3 C4 1.467(5) . ?
N4 C40 1.263(6) . ?
N4 C6 1.460(5) . ?
N5 C12 1.355(5) . ?
N5 C7 1.438(5) . ?
N6 C16 1.356(5) . ?
N6 C12 1.370(5) . ?
N7 C27 1.371(5) . ?
N7 C23 1.377(5) . ?
N8 C23 1.351(5) . ?
N8 C18 1.431(5) . ?
N9 C34 1.340(6) . ?
N9 C29 1.430(6) . ?
N10 C38 1.358(6) . ?
N10 C34 1.376(6) . ?
N11 C45 1.348(5) . ?
N11 C40 1.429(5) . ?
N12 C45 1.363(5) . ?
N12 C49 1.364(6) . ?
C1 C2 1.519(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.532(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.512(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.525(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.535(6) . ?
C8 C10 1.524(6) . ?
C8 C9 1.535(6) . ?
C8 C11 1.541(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
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 1.425(6) . ?
C13 C14 1.359(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.501(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.522(6) . ?
C19 C20 1.527(6) . ?
C19 C21 1.532(6) . ?
C19 C22 1.533(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.431(6) . ?
C24 C25 1.361(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.407(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.506(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.541(6) . ?
C30 C31 1.531(6) . ?
C30 C33 1.531(7) . ?
C30 C32 1.534(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.425(6) . ?
C35 C36 1.375(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.371(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.506(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.530(6) . ?
C41 C42 1.520(6) . ?
C41 C44 1.538(7) . ?
C41 C43 1.543(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.427(6) . ?
C46 C47 1.360(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.413(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.382(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.490(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C56 1.391(8) . ?
C51 C52 1.394(8) . ?
C51 C57 1.502(8) . ?
C52 C53 1.387(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.381(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.387(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(8) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C63 1.375(9) . ?
C58 C59 1.389(9) . ?
C58 C64 1.503(9) . ?
C59 C60 1.362(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.379(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.360(9) . ?
C61 H61 0.9500 . ?
C62 C63 1.396(9) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
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 Cu1 N5 C12 -8.3(3) . . . . ?
Cu2 Cu1 N5 C7 -179.6(3) . . . . ?
Cu1 Cu2 N6 C16 176.5(3) . . . . ?
Cu1 Cu2 N6 C12 2.5(3) . . . . ?
Cu2 Cu1 N7 C27 175.8(3) . . . . ?
Cu2 Cu1 N7 C23 5.2(3) . . . . ?
Cu1 Cu2 N8 C23 -9.6(3) . . . . ?
Cu1 Cu2 N8 C18 -178.1(3) . . . . ?
Cu4 Cu3 N9 C34 11.1(4) . . . . ?
Cu4 Cu3 N9 C29 -161.3(3) . . . . ?
Cu4 Cu3 N11 C45 10.6(3) . . . . ?
Cu4 Cu3 N11 C40 -176.8(3) . . . . ?
C7 N1 C1 C2 -166.0(4) . . . . ?
N1 C1 C2 C3 165.3(4) . . . . ?
C29 N2 C3 C2 164.2(4) . . . . ?
C1 C2 C3 N2 -64.7(5) . . . . ?
C18 N3 C4 C5 -165.3(4) . . . . ?
N3 C4 C5 C6 169.0(4) . . . . ?
C40 N4 C6 C5 164.0(4) . . . . ?
C4 C5 C6 N4 -68.4(5) . . . . ?
C1 N1 C7 N5 0.4(6) . . . . ?
C1 N1 C7 C8 175.0(4) . . . . ?
C12 N5 C7 N1 -86.2(5) . . . . ?
Cu1 N5 C7 N1 85.6(4) . . . . ?
C12 N5 C7 C8 99.0(4) . . . . ?
Cu1 N5 C7 C8 -89.2(4) . . . . ?
N1 C7 C8 C10 15.4(6) . . . . ?
N5 C7 C8 C10 -169.6(4) . . . . ?
N1 C7 C8 C9 136.4(4) . . . . ?
N5 C7 C8 C9 -48.5(5) . . . . ?
N1 C7 C8 C11 -104.3(4) . . . . ?
N5 C7 C8 C11 70.8(4) . . . . ?
C7 N5 C12 N6 -176.6(4) . . . . ?
Cu1 N5 C12 N6 12.2(5) . . . . ?
C7 N5 C12 C13 3.2(6) . . . . ?
Cu1 N5 C12 C13 -168.0(3) . . . . ?
C16 N6 C12 N5 177.2(4) . . . . ?
Cu2 N6 C12 N5 -8.8(5) . . . . ?
C16 N6 C12 C13 -2.6(6) . . . . ?
Cu2 N6 C12 C13 171.4(3) . . . . ?
N5 C12 C13 C14 -177.9(4) . . . . ?
N6 C12 C13 C14 1.9(6) . . . . ?
C12 C13 C14 C15 -0.6(6) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C12 N6 C16 C15 2.1(6) . . . . ?
Cu2 N6 C16 C15 -171.9(3) . . . . ?
C12 N6 C16 C17 -177.2(4) . . . . ?
Cu2 N6 C16 C17 8.8(5) . . . . ?
C14 C15 C16 N6 -0.8(7) . . . . ?
C14 C15 C16 C17 178.5(4) . . . . ?
C4 N3 C18 N8 -0.1(6) . . . . ?
C4 N3 C18 C19 173.3(4) . . . . ?
C23 N8 C18 N3 -88.5(5) . . . . ?
Cu2 N8 C18 N3 80.7(5) . . . . ?
C23 N8 C18 C19 97.9(4) . . . . ?
Cu2 N8 C18 C19 -92.9(4) . . . . ?
N3 C18 C19 C20 138.5(4) . . . . ?
N8 C18 C19 C20 -47.6(5) . . . . ?
N3 C18 C19 C21 -102.0(5) . . . . ?
N8 C18 C19 C21 71.9(5) . . . . ?
N3 C18 C19 C22 16.6(6) . . . . ?
N8 C18 C19 C22 -169.4(4) . . . . ?
C18 N8 C23 N7 -175.8(4) . . . . ?
Cu2 N8 C23 N7 15.7(5) . . . . ?
C18 N8 C23 C24 4.1(6) . . . . ?
Cu2 N8 C23 C24 -164.3(3) . . . . ?
C27 N7 C23 N8 176.4(4) . . . . ?
Cu1 N7 C23 N8 -13.0(5) . . . . ?
C27 N7 C23 C24 -3.6(6) . . . . ?
Cu1 N7 C23 C24 167.1(3) . . . . ?
N8 C23 C24 C25 -178.1(4) . . . . ?
N7 C23 C24 C25 1.9(6) . . . . ?
C23 C24 C25 C26 0.8(7) . . . . ?
C24 C25 C26 C27 -1.7(7) . . . . ?
C23 N7 C27 C26 2.7(6) . . . . ?
Cu1 N7 C27 C26 -167.9(3) . . . . ?
C23 N7 C27 C28 -177.7(4) . . . . ?
Cu1 N7 C27 C28 11.6(5) . . . . ?
C25 C26 C27 N7 -0.1(7) . . . . ?
C25 C26 C27 C28 -179.6(4) . . . . ?
C3 N2 C29 N9 -1.6(7) . . . . ?
C3 N2 C29 C30 -173.7(4) . . . . ?
C34 N9 C29 N2 94.4(5) . . . . ?
Cu3 N9 C29 N2 -92.7(5) . . . . ?
C34 N9 C29 C30 -93.4(5) . . . . ?
Cu3 N9 C29 C30 79.5(4) . . . . ?
N2 C29 C30 C31 -34.7(5) . . . . ?
N9 C29 C30 C31 152.4(4) . . . . ?
N2 C29 C30 C33 -155.3(4) . . . . ?
N9 C29 C30 C33 31.8(5) . . . . ?
N2 C29 C30 C32 84.3(5) . . . . ?
N9 C29 C30 C32 -88.7(4) . . . . ?
C29 N9 C34 N10 168.8(4) . . . . ?
Cu3 N9 C34 N10 -3.6(6) . . . . ?
C29 N9 C34 C35 -11.4(6) . . . . ?
Cu3 N9 C34 C35 176.1(3) . . . . ?
C38 N10 C34 N9 174.8(4) . . . . ?
Cu4 N10 C34 N9 -10.2(6) . . . . ?
C38 N10 C34 C35 -4.9(7) . . . . ?
Cu4 N10 C34 C35 170.0(3) . . . . ?
N9 C34 C35 C36 -178.4(5) . . . . ?
N10 C34 C35 C36 1.4(7) . . . . ?
C34 C35 C36 C37 3.1(8) . . . . ?
C35 C36 C37 C38 -4.0(8) . . . . ?
C34 N10 C38 C37 4.1(7) . . . . ?
Cu4 N10 C38 C37 -170.8(4) . . . . ?
C34 N10 C38 C39 -175.3(5) . . . . ?
Cu4 N10 C38 C39 9.7(6) . . . . ?
C36 C37 C38 N10 0.5(8) . . . . ?
C36 C37 C38 C39 179.8(5) . . . . ?
C6 N4 C40 N11 -1.8(6) . . . . ?
C6 N4 C40 C41 -176.5(4) . . . . ?
C45 N11 C40 N4 77.0(5) . . . . ?
Cu3 N11 C40 N4 -96.2(4) . . . . ?
C45 N11 C40 C41 -108.2(4) . . . . ?
Cu3 N11 C40 C41 78.5(4) . . . . ?
N4 C40 C41 C42 -22.4(6) . . . . ?
N11 C40 C41 C42 162.5(4) . . . . ?
N4 C40 C41 C44 -143.7(4) . . . . ?
N11 C40 C41 C44 41.3(5) . . . . ?
N4 C40 C41 C43 96.8(5) . . . . ?
N11 C40 C41 C43 -78.2(5) . . . . ?
C40 N11 C45 N12 -177.1(4) . . . . ?
Cu3 N11 C45 N12 -4.5(6) . . . . ?
C40 N11 C45 C46 3.8(6) . . . . ?
Cu3 N11 C45 C46 176.3(3) . . . . ?
C49 N12 C45 N11 176.5(4) . . . . ?
Cu4 N12 C45 N11 -7.9(5) . . . . ?
C49 N12 C45 C46 -4.3(6) . . . . ?
Cu4 N12 C45 C46 171.3(3) . . . . ?
N11 C45 C46 C47 -178.4(4) . . . . ?
N12 C45 C46 C47 2.4(7) . . . . ?
C45 C46 C47 C48 0.9(7) . . . . ?
C46 C47 C48 C49 -2.4(7) . . . . ?
C45 N12 C49 C48 2.8(6) . . . . ?
Cu4 N12 C49 C48 -172.7(3) . . . . ?
C45 N12 C49 C50 -176.9(4) . . . . ?
Cu4 N12 C49 C50 7.6(5) . . . . ?
C47 C48 C49 N12 0.6(7) . . . . ?
C47 C48 C49 C50 -179.7(4) . . . . ?
C56 C51 C52 C53 -0.3(8) . . . . ?
C57 C51 C52 C53 177.4(5) . . . . ?
C51 C52 C53 C54 -0.2(8) . . . . ?
C52 C53 C54 C55 0.7(8) . . . . ?
C53 C54 C55 C56 -0.8(8) . . . . ?
C54 C55 C56 C51 0.4(8) . . . . ?
C52 C51 C56 C55 0.2(8) . . . . ?
C57 C51 C56 C55 -177.5(5) . . . . ?
C63 C58 C59 C60 -2.2(8) . . . . ?
C64 C58 C59 C60 178.4(5) . . . . ?
C58 C59 C60 C61 0.2(9) . . . . ?
C59 C60 C61 C62 1.3(9) . . . . ?
C60 C61 C62 C63 -0.8(8) . . . . ?
C59 C58 C63 C62 2.7(8) . . . . ?
C64 C58 C63 C62 -177.9(5) . . . . ?
C61 C62 C63 C58 -1.2(8) . . . . ?
