#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:10:39 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289348 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/23/7132395.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_7132395
loop_
_publ_author_name
'Gridneva, Tatiana'
'Karimata, Ayumu'
'Bansal, Richa'
'Fayzullin, Robert R.'
'Vasylevskyi, Serhii'
'Bruhacs, Andrew'
'Khusnutdinova, Julia R.'
_publ_section_title
;
 Deep-red photoluminescent mechanoresponsive polymers with dynamic
 CuI-arylamide mechanophores.
;
_journal_issue                   2
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              212
_journal_page_last               215
_journal_paper_doi               10.1039/d3cc04643e
_journal_volume                  60
_journal_year                    2023
_chemical_formula_moiety         'C36 H44 Cu N5 O2'
_chemical_formula_sum            'C36 H44 Cu N5 O2'
_chemical_formula_weight         642.30
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-12 deposited with the CCDC.	2023-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                106.7219(10)
_cell_angle_beta                 106.8077(8)
_cell_angle_gamma                90.6783(9)
_cell_formula_units_Z            4
_cell_length_a                   12.71940(11)
_cell_length_b                   13.23166(17)
_cell_length_c                   20.6802(2)
_cell_measurement_reflns_used    52418
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.5210
_cell_measurement_theta_min      3.5200
_cell_volume                     3173.69(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            68602
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.687
_diffrn_reflns_theta_min         3.507
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.287
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.66a (Rigaku Oxford Diffraction, 2022).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       plank
_exptl_crystal_F_000             1360
_exptl_crystal_recrystallization_method 'THF/diethyl ether'
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         13173
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0485P)²+1.9066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1041
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12255
_reflns_number_total             13173
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04643e5.cif
_cod_data_source_block           jk1312a
_cod_depositor_comments
'Adding full bibliography for 7132392--7132402.cif.'
_cod_database_code               7132395
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.946
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 0.16779(2) -0.01975(2) 0.79032(2) 0.01895(7) Uani 1 1 d . . . . .
O51 O -0.35670(10) -0.26750(10) 0.57465(6) 0.0278(3) Uani 1 1 d . . . . .
O52 O -0.25250(10) 0.23256(10) 0.91298(6) 0.0252(2) Uani 1 1 d . . . . .
N1 N 0.24918(11) -0.07823(10) 0.71413(7) 0.0176(3) Uani 1 1 d . . . . .
N2 N 0.29105(11) 0.10636(10) 0.82173(7) 0.0174(2) Uani 1 1 d . . . . .
N3 N 0.30856(11) -0.08926(10) 0.85435(7) 0.0173(2) Uani 1 1 d . . . . .
N4 N 0.16978(11) 0.13253(10) 0.65912(7) 0.0189(3) Uani 1 1 d . . . . .
N5 N 0.01310(11) -0.02338(10) 0.77996(7) 0.0186(3) Uani 1 1 d . . . . .
C11 C 0.35939(14) -0.15482(13) 0.80264(8) 0.0215(3) Uani 1 1 d . . . . .
H11J H 0.327111 -0.229411 0.787801 0.026 Uiso 1 1 calc R U . . .
H11K H 0.439465 -0.152401 0.826338 0.026 Uiso 1 1 calc R U . . .
C12 C 0.34375(13) -0.11977(12) 0.73734(8) 0.0182(3) Uani 1 1 d . . . . .
C13 C 0.42337(13) -0.13185(13) 0.70289(8) 0.0209(3) Uani 1 1 d . . . . .
H13 H 0.489415 -0.161393 0.720355 0.025 Uiso 1 1 calc R U . . .
C14 C 0.40550(14) -0.10023(13) 0.64246(9) 0.0228(3) Uani 1 1 d . . . . .
H14 H 0.457579 -0.110450 0.616810 0.027 Uiso 1 1 calc R U . . .
C15 C 0.31055(14) -0.05361(13) 0.62033(8) 0.0218(3) Uani 1 1 d . . . . .
H15 H 0.297227 -0.029772 0.579789 0.026 Uiso 1 1 calc R U . . .
C16 C 0.23453(13) -0.04197(12) 0.65817(8) 0.0179(3) Uani 1 1 d . . . . .
C17 C 0.13544(13) 0.01791(12) 0.63972(8) 0.0194(3) Uani 1 1 d . . . . .
H17A H 0.096490 -0.009756 0.588217 0.023 Uiso 1 1 calc R U . . .
H17B H 0.083665 0.006859 0.665347 0.023 Uiso 1 1 calc R U . . .
C21 C 0.38430(13) 0.00720(13) 0.89977(8) 0.0213(3) Uani 1 1 d . . . . .
H21A H 0.459365 -0.013455 0.917192 0.026 Uiso 1 1 calc R U . . .
H21B H 0.359528 0.040618 0.941492 0.026 Uiso 1 1 calc R U . . .
C22 C 0.38911(13) 0.08720(12) 0.86094(8) 0.0187(3) Uani 1 1 d . . . . .
C23 C 0.48837(13) 0.13826(13) 0.86576(8) 0.0203(3) Uani 1 1 d . . . . .
H23 H 0.556517 0.123482 0.893684 0.024 Uiso 1 1 calc R U . . .
C24 C 0.48596(13) 0.21149(13) 0.82887(8) 0.0213(3) Uani 1 1 d . . . . .
H24 H 0.552384 0.249540 0.832646 0.026 Uiso 1 1 calc R U . . .
C25 C 0.38573(13) 0.22825(12) 0.78663(8) 0.0205(3) Uani 1 1 d . . . . .
H25 H 0.382564 0.276806 0.760219 0.025 Uiso 1 1 calc R U . . .
C26 C 0.28923(13) 0.17286(12) 0.78330(8) 0.0174(3) Uani 1 1 d . . . . .
C27 C 0.17907(13) 0.18527(12) 0.73455(8) 0.0195(3) Uani 1 1 d . . . . .
H27A H 0.118809 0.154057 0.746502 0.023 Uiso 1 1 calc R U . . .
H27B H 0.170677 0.261671 0.741839 0.023 Uiso 1 1 calc R U . . .
C31 C 0.27400(13) -0.15351(12) 0.89599(8) 0.0197(3) Uani 1 1 d . . . . .
C32 C 0.36884(14) -0.20933(13) 0.93128(8) 0.0230(3) Uani 1 1 d . . . . .
H32A H 0.390071 -0.262692 0.894641 0.034 Uiso 1 1 calc R U . . .
H32B H 0.344697 -0.243979 0.961288 0.034 Uiso 1 1 calc R U . . .
H32C H 0.432324 -0.156962 0.960430 0.034 Uiso 1 1 calc R U . . .
C33 C 0.17787(14) -0.23495(14) 0.84459(10) 0.0258(3) Uani 1 1 d . . . . .
H33A H 0.117653 -0.198077 0.823005 0.039 Uiso 1 1 calc R U . . .
H33B H 0.151549 -0.276026 0.870460 0.039 Uiso 1 1 calc R U . . .
H33C H 0.202889 -0.282871 0.807402 0.039 Uiso 1 1 calc R U . . .
C34 C 0.22981(16) -0.08155(14) 0.95272(10) 0.0282(4) Uani 1 1 d . . . . .
H34A H 0.291515 -0.036550 0.991299 0.042 Uiso 1 1 calc R U . . .
H34B H 0.191191 -0.125316 0.971497 0.042 Uiso 1 1 calc R U . . .
H34C H 0.178486 -0.036779 0.931638 0.042 Uiso 1 1 calc R U . . .
C41 C 0.10474(14) 0.18544(13) 0.60778(8) 0.0230(3) Uani 1 1 d . . . . .
C42 C 0.12069(15) 0.13402(14) 0.53524(9) 0.0267(3) Uani 1 1 d . . . . .
H42A H 0.084590 0.172792 0.502416 0.040 Uiso 1 1 calc R U . . .
H42B H 0.087938 0.060060 0.516674 0.040 Uiso 1 1 calc R U . . .
H42C H 0.199754 0.136329 0.540214 0.040 Uiso 1 1 calc R U . . .
C43 C 0.15283(18) 0.30190(14) 0.63094(10) 0.0336(4) Uani 1 1 d . . . . .
H43A H 0.233544 0.305820 0.643732 0.050 Uiso 1 1 calc R U . . .
H43B H 0.131256 0.342337 0.672028 0.050 Uiso 1 1 calc R U . . .
H43C H 0.124357 0.331812 0.591820 0.050 Uiso 1 1 calc R U . . .
C44 C -0.01839(15) 0.17946(15) 0.60187(10) 0.0307(4) Uani 1 1 d . . . . .
H44A H -0.058471 0.210170 0.565143 0.046 Uiso 1 1 calc R U . . .
H44B H -0.027713 0.219234 0.647451 0.046 Uiso 1 1 calc R U . . .
H44C H -0.047611 0.105155 0.589230 0.046 Uiso 1 1 calc R U . . .
C501 C -0.06977(13) -0.08976(12) 0.72419(8) 0.0184(3) Uani 1 1 d . . . . .
C502 C -0.05945(14) -0.17587(13) 0.66916(9) 0.0218(3) Uani 1 1 d . . . . .
H502 H 0.011607 -0.193422 0.666271 0.026 Uiso 1 1 calc R U . . .
C503 C -0.15375(14) -0.23566(13) 0.61871(9) 0.0233(3) Uani 1 1 d . . . . .
H503 H -0.146884 -0.294175 0.581265 0.028 Uiso 1 1 calc R U . . .
C504 C -0.25933(14) -0.21023(13) 0.62263(8) 0.0213(3) Uani 1 1 d . . . . .
C505 C -0.27139(13) -0.12450(12) 0.67621(8) 0.0193(3) Uani 1 1 d . . . . .
H505 H -0.342856 -0.107429 0.678446 0.023 Uiso 1 1 calc R U . . .
C506 C -0.17691(13) -0.06323(12) 0.72711(8) 0.0175(3) Uani 1 1 d . . . . .
C507 C -0.15809(12) 0.02686(12) 0.78927(8) 0.0173(3) Uani 1 1 d . . . . .
C508 C -0.22683(12) 0.08981(12) 0.82226(8) 0.0181(3) Uani 1 1 d . . . . .
H508 H -0.304845 0.075798 0.802935 0.022 Uiso 1 1 calc R U . . .
C509 C -0.17927(13) 0.17290(12) 0.88356(8) 0.0190(3) Uani 1 1 d . . . . .
C510 C -0.06372(13) 0.19366(13) 0.91299(8) 0.0206(3) Uani 1 1 d . . . . .
H510 H -0.032765 0.250712 0.955225 0.025 Uiso 1 1 calc R U . . .
C511 C 0.00537(13) 0.13177(13) 0.88100(8) 0.0193(3) Uani 1 1 d . . . . .
H511 H 0.083260 0.146328 0.901029 0.023 Uiso 1 1 calc R U . . .
C512 C -0.04089(12) 0.04739(12) 0.81873(8) 0.0172(3) Uani 1 1 d . . . . .
C513 C -0.34779(16) -0.36675(14) 0.52749(10) 0.0311(4) Uani 1 1 d . . . . .
H51A H -0.312006 -0.354951 0.493828 0.047 Uiso 1 1 calc R U . . .
H51B H -0.421662 -0.404159 0.501522 0.047 Uiso 1 1 calc R U . . .
H51C H -0.303566 -0.409604 0.554605 0.047 Uiso 1 1 calc R U . . .
C514 C -0.21083(15) 0.33338(14) 0.96318(9) 0.0271(4) Uani 1 1 d . . . . .
H51D H -0.170738 0.374336 0.943477 0.041 Uiso 1 1 calc R U . . .
H51E H -0.160663 0.324305 1.006597 0.041 Uiso 1 1 calc R U . . .
H51F H -0.272279 0.371265 0.974187 0.041 Uiso 1 1 calc R U . . .
Cu2 Cu 0.66767(2) 0.56123(2) 0.77859(2) 0.01795(7) Uani 1 1 d . . . . .
O101 O 0.23214(10) 0.44560(11) 0.89659(6) 0.0277(3) Uani 1 1 d . . . . .
N6 N 0.78312(11) 0.46233(10) 0.81514(7) 0.0175(2) Uani 1 1 d . . . . .
N7 N 0.75147(11) 0.53956(10) 0.70327(7) 0.0167(2) Uani 1 1 d . . . . .
N8 N 0.80850(10) 0.68513(10) 0.84159(6) 0.0161(2) Uani 1 1 d . . . . .
N9 N 0.65771(11) 0.28104(10) 0.65436(7) 0.0180(3) Uani 1 1 d . . . . .
N10 N 0.51299(11) 0.56120(10) 0.76392(7) 0.0182(3) Uani 1 1 d . . . . .
C61 C 0.88227(13) 0.63343(13) 0.88919(8) 0.0215(3) Uani 1 1 d . . . . .
H61A H 0.857547 0.641573 0.931460 0.026 Uiso 1 1 calc R U . . .
H61B H 0.958214 0.669207 0.905447 0.026 Uiso 1 1 calc R U . . .
C62 C 0.88331(13) 0.51665(12) 0.85285(8) 0.0183(3) Uani 1 1 d . . . . .
C63 C 0.98012(13) 0.46942(13) 0.85644(8) 0.0211(3) Uani 1 1 d . . . . .
H63 H 1.049399 0.509298 0.883568 0.025 Uiso 1 1 calc R U . . .
C64 C 0.97449(14) 0.36215(13) 0.81956(9) 0.0222(3) Uani 1 1 d . . . . .
H64 H 1.039743 0.327256 0.822116 0.027 Uiso 1 1 calc R U . . .
C65 C 0.87236(14) 0.30744(12) 0.77923(8) 0.0206(3) Uani 1 1 d . . . . .
H65 H 0.866584 0.234600 0.753050 0.025 Uiso 1 1 calc R U . . .
C66 C 0.77784(13) 0.36044(12) 0.77740(8) 0.0172(3) Uani 1 1 d . . . . .
C67 C 0.66577(13) 0.30444(12) 0.73005(8) 0.0188(3) Uani 1 1 d . . . . .
H67A H 0.653323 0.237366 0.740215 0.023 Uiso 1 1 calc R U . . .
H67B H 0.607617 0.349717 0.740399 0.023 Uiso 1 1 calc R U . . .
C71 C 0.86089(13) 0.69965(12) 0.78894(8) 0.0198(3) Uani 1 1 d . . . . .
H71A H 0.940459 0.722871 0.813104 0.024 Uiso 1 1 calc R U . . .
H71B H 0.827504 0.756740 0.770294 0.024 Uiso 1 1 calc R U . . .
C72 C 0.84865(13) 0.60030(12) 0.72743(8) 0.0179(3) Uani 1 1 d . . . . .
C73 C 0.93244(13) 0.57443(13) 0.69698(9) 0.0211(3) Uani 1 1 d . . . . .
H73 H 1.000628 0.618128 0.715103 0.025 Uiso 1 1 calc R U . . .
C74 C 0.91485(15) 0.48354(13) 0.63954(9) 0.0243(3) Uani 1 1 d . . . . .
H74 H 0.970000 0.465510 0.616707 0.029 Uiso 1 1 calc R U . . .
C75 C 0.81608(14) 0.41934(13) 0.61581(8) 0.0219(3) Uani 1 1 d . . . . .
H75 H 0.802657 0.356513 0.576783 0.026 Uiso 1 1 calc R U . . .
C76 C 0.73695(13) 0.44857(12) 0.65020(8) 0.0174(3) Uani 1 1 d . . . . .
C77 C 0.63262(13) 0.37582(12) 0.63087(8) 0.0187(3) Uani 1 1 d . . . . .
H77A H 0.580031 0.414400 0.653569 0.022 Uiso 1 1 calc R U . . .
H77B H 0.597410 0.353685 0.578861 0.022 Uiso 1 1 calc R U . . .
C81 C 0.77601(13) 0.78895(12) 0.88195(8) 0.0183(3) Uani 1 1 d . . . . .
C82 C 0.87423(14) 0.87551(12) 0.91703(8) 0.0218(3) Uani 1 1 d . . . . .
H82A H 0.849871 0.941279 0.942008 0.033 Uiso 1 1 calc R U . . .
H82B H 0.903015 0.888029 0.880558 0.033 Uiso 1 1 calc R U . . .
H82C H 0.932440 0.852419 0.950886 0.033 Uiso 1 1 calc R U . . .
C83 C 0.72788(15) 0.77044(13) 0.93805(9) 0.0236(3) Uani 1 1 d . . . . .
H83A H 0.787922 0.763698 0.978290 0.035 Uiso 1 1 calc R U . . .
H83B H 0.677065 0.705198 0.917336 0.035 Uiso 1 1 calc R U . . .
H83C H 0.687909 0.830599 0.954384 0.035 Uiso 1 1 calc R U . . .
C84 C 0.68277(13) 0.82388(13) 0.82973(9) 0.0217(3) Uani 1 1 d . . . . .
H84A H 0.658022 0.889130 0.855068 0.033 Uiso 1 1 calc R U . . .
H84B H 0.620867 0.767910 0.807997 0.033 Uiso 1 1 calc R U . . .
H84C H 0.709749 0.836964 0.792718 0.033 Uiso 1 1 calc R U . . .
C91 C 0.58552(14) 0.18208(13) 0.60657(8) 0.0216(3) Uani 1 1 d . . . . .
C92 C 0.62816(18) 0.08871(14) 0.63207(10) 0.0359(4) Uani 1 1 d . . . . .
H92A H 0.591649 0.022125 0.595978 0.054 Uiso 1 1 calc R U . . .
H92B H 0.612144 0.093294 0.676365 0.054 Uiso 1 1 calc R U . . .
H92C H 0.708098 0.090679 0.640268 0.054 Uiso 1 1 calc R U . . .
C93 C 0.59590(17) 0.16163(14) 0.53190(9) 0.0318(4) Uani 1 1 d . . . . .
H93A H 0.674055 0.169435 0.534951 0.048 Uiso 1 1 calc R U . . .
H93B H 0.556898 0.212893 0.510271 0.048 Uiso 1 1 calc R U . . .
H93C H 0.563376 0.089509 0.502775 0.048 Uiso 1 1 calc R U . . .
C94 C 0.46395(15) 0.18891(15) 0.60311(10) 0.0317(4) Uani 1 1 d . . . . .
H94A H 0.419442 0.125107 0.567868 0.048 Uiso 1 1 calc R U . . .
H94B H 0.438667 0.251694 0.589550 0.048 Uiso 1 1 calc R U . . .
H94C H 0.455992 0.194302 0.649691 0.048 Uiso 1 1 calc R U . . .
C101 C 0.45449(12) 0.53252(12) 0.80326(8) 0.0167(3) Uani 1 1 d . . . . .
C102 C 0.49614(13) 0.50505(12) 0.86575(8) 0.0197(3) Uani 1 1 d . . . . .
H102 H 0.573499 0.506266 0.886225 0.024 Uiso 1 1 calc R U . . .
C103 C 0.42316(13) 0.47602(13) 0.89747(8) 0.0205(3) Uani 1 1 d . . . . .
H103 H 0.450788 0.457495 0.939938 0.025 Uiso 1 1 calc R U . . .
C104 C 0.30892(13) 0.47387(12) 0.86719(8) 0.0195(3) Uani 1 1 d . . . . .
C105 C 0.26551(13) 0.50048(12) 0.80538(8) 0.0182(3) Uani 1 1 d . . . . .
H105 H 0.187935 0.498697 0.785466 0.022 Uiso 1 1 calc R U . . .
C106 C 0.33812(12) 0.53012(11) 0.77268(8) 0.0166(3) Uani 1 1 d . . . . .
C107 C 0.32517(12) 0.55918(12) 0.70929(8) 0.0172(3) Uani 1 1 d . . . . .
C108 C 0.23376(13) 0.57151(13) 0.65533(8) 0.0211(3) Uani 1 1 d . . . . .
H108 H 0.160712 0.561347 0.657113 0.025 Uiso 1 1 calc R U . . .
C109 C 0.25283(14) 0.59874(15) 0.59973(8) 0.0251(3) Uani 1 1 d D U . . .
O102 O 0.17011(11) 0.61168(15) 0.54319(7) 0.0443(4) Uani 1 1 d D U . . .
C114 C 0.0611(2) 0.6142(6) 0.5474(2) 0.0358(14) Uani 0.526(12) 1 d D U P A 1
H11A H 0.029877 0.542214 0.539901 0.054 Uiso 0.526(12) 1 calc R U P A 1
H11B H 0.015773 0.642624 0.510846 0.054 Uiso 0.526(12) 1 calc R U P A 1
H11C H 0.062010 0.659676 0.594299 0.054 Uiso 0.526(12) 1 calc R U P A 1
C115 C 0.0843(5) 0.6714(7) 0.5587(3) 0.0454(16) Uani 0.474(12) 1 d D U P A 2
H11D H 0.045705 0.636660 0.582577 0.068 Uiso 0.474(12) 1 calc R U P A 2
H11E H 0.032110 0.675977 0.514569 0.068 Uiso 0.474(12) 1 calc R U P A 2
H11F H 0.115530 0.742929 0.589800 0.068 Uiso 0.474(12) 1 calc R U P A 2
C110 C 0.36071(14) 0.61396(14) 0.59631(9) 0.0241(3) Uani 1 1 d . . . . .
H110 H 0.371206 0.631746 0.557102 0.029 Uiso 1 1 calc R U . . .
C111 C 0.45135(13) 0.60338(13) 0.64914(8) 0.0212(3) Uani 1 1 d . . . . .
H111 H 0.523922 0.614176 0.646740 0.025 Uiso 1 1 calc R U . . .
C112 C 0.43433(12) 0.57636(12) 0.70652(8) 0.0176(3) Uani 1 1 d . . . . .
C113 C 0.26647(15) 0.38725(15) 0.94519(9) 0.0273(4) Uani 1 1 d . . . . .
H11G H 0.302462 0.326493 0.924696 0.041 Uiso 1 1 calc R U . . .
H11H H 0.202094 0.361867 0.955319 0.041 Uiso 1 1 calc R U . . .
H11I H 0.318671 0.432947 0.989262 0.041 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'
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'
Cu Cu -1.9646 0.5888 '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 N2 132.02(6) . . ?
N5 Cu1 N1 129.91(5) . . ?
N2 Cu1 N1 80.54(5) . . ?
N5 Cu1 N3 132.76(5) . . ?
N2 Cu1 N3 81.38(5) . . ?
N1 Cu1 N3 80.31(5) . . ?
C504 O51 C513 117.14(14) . . ?
C509 O52 C514 117.81(13) . . ?
C16 N1 C12 118.87(13) . . ?
C16 N1 Cu1 121.50(11) . . ?
C12 N1 Cu1 114.96(10) . . ?
C26 N2 C22 119.15(13) . . ?
C26 N2 Cu1 121.82(10) . . ?
C22 N2 Cu1 112.81(10) . . ?
C11 N3 C21 109.68(12) . . ?
C11 N3 C31 111.17(12) . . ?
C21 N3 C31 113.39(12) . . ?
C11 N3 Cu1 105.82(9) . . ?
C21 N3 Cu1 101.73(9) . . ?
C31 N3 Cu1 114.41(9) . . ?
C17 N4 C27 110.24(12) . . ?
C17 N4 C41 113.99(12) . . ?
C27 N4 C41 115.40(12) . . ?
C512 N5 C501 104.96(13) . . ?
C512 N5 Cu1 128.45(10) . . ?
C501 N5 Cu1 125.92(11) . . ?
N3 C11 C12 113.82(13) . . ?
N3 C11 H11J 108.8 . . ?
C12 C11 H11J 108.8 . . ?
N3 C11 H11K 108.8 . . ?
C12 C11 H11K 108.8 . . ?
H11J C11 H11K 107.7 . . ?
N1 C12 C13 122.08(15) . . ?
N1 C12 C11 117.21(13) . . ?
C13 C12 C11 120.71(14) . . ?
C12 C13 C14 119.14(15) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 118.75(15) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 119.24(15) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
N1 C16 C15 121.73(15) . . ?
N1 C16 C17 117.61(13) . . ?
C15 C16 C17 120.57(14) . . ?
N4 C17 C16 110.62(12) . . ?
N4 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
N3 C21 C22 112.53(12) . . ?
N3 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
N3 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
N2 C22 C23 122.12(15) . . ?
N2 C22 C21 115.85(13) . . ?
C23 C22 C21 122.02(15) . . ?
C22 C23 C24 118.63(15) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C25 C24 C23 119.21(14) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 119.12(15) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
N2 C26 C25 121.62(15) . . ?
N2 C26 C27 118.13(13) . . ?
C25 C26 C27 120.23(14) . . ?
N4 C27 C26 111.35(12) . . ?
N4 C27 H27A 109.4 . . ?
C26 C27 H27A 109.4 . . ?
N4 C27 H27B 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
N3 C31 C33 107.50(13) . . ?
N3 C31 C34 109.85(13) . . ?
C33 C31 C34 106.90(14) . . ?
N3 C31 C32 112.49(13) . . ?
C33 C31 C32 110.45(13) . . ?
C34 C31 C32 109.49(14) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C41 C42 108.81(13) . . ?
N4 C41 C44 112.35(14) . . ?
C42 C41 C44 110.50(14) . . ?
N4 C41 C43 109.08(13) . . ?
C42 C41 C43 105.91(15) . . ?
C44 C41 C43 109.97(15) . . ?
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 . . ?
N5 C501 C502 128.20(15) . . ?
N5 C501 C506 112.23(13) . . ?
C502 C501 C506 119.56(14) . . ?
C503 C502 C501 119.61(15) . . ?
C503 C502 H502 120.2 . . ?
C501 C502 H502 120.2 . . ?
C502 C503 C504 120.56(15) . . ?
C502 C503 H503 119.7 . . ?
C504 C503 H503 119.7 . . ?
C505 C504 O51 115.76(15) . . ?
C505 C504 C503 120.74(15) . . ?
O51 C504 C503 123.49(15) . . ?
C504 C505 C506 119.20(15) . . ?
C504 C505 H505 120.4 . . ?
C506 C505 H505 120.4 . . ?
C505 C506 C501 120.32(14) . . ?
C505 C506 C507 134.35(15) . . ?
C501 C506 C507 105.29(13) . . ?
C508 C507 C512 120.46(14) . . ?
C508 C507 C506 134.38(14) . . ?
C512 C507 C506 105.16(13) . . ?
C509 C508 C507 118.95(14) . . ?
C509 C508 H508 120.5 . . ?
C507 C508 H508 120.5 . . ?
C508 C509 O52 115.77(14) . . ?
C508 C509 C510 120.95(14) . . ?
O52 C509 C510 123.28(14) . . ?
C511 C510 C509 120.73(14) . . ?
C511 C510 H510 119.6 . . ?
C509 C510 H510 119.6 . . ?
C510 C511 C512 119.36(14) . . ?
C510 C511 H511 120.3 . . ?
C512 C511 H511 120.3 . . ?
N5 C512 C511 128.09(14) . . ?
N5 C512 C507 112.35(13) . . ?
C511 C512 C507 119.55(14) . . ?
O51 C513 H51A 109.5 . . ?
O51 C513 H51B 109.5 . . ?
H51A C513 H51B 109.5 . . ?
O51 C513 H51C 109.5 . . ?
H51A C513 H51C 109.5 . . ?
H51B C513 H51C 109.5 . . ?
O52 C514 H51D 109.5 . . ?
O52 C514 H51E 109.5 . . ?
H51D C514 H51E 109.5 . . ?
O52 C514 H51F 109.5 . . ?
H51D C514 H51F 109.5 . . ?
H51E C514 H51F 109.5 . . ?
N10 Cu2 N7 128.09(5) . . ?
N10 Cu2 N6 132.58(6) . . ?
N7 Cu2 N6 80.96(5) . . ?
N10 Cu2 N8 132.19(5) . . ?
N7 Cu2 N8 82.04(5) . . ?
N6 Cu2 N8 81.90(5) . . ?
C104 O101 C113 117.84(13) . . ?
C66 N6 C62 118.91(14) . . ?
C66 N6 Cu2 120.88(10) . . ?
C62 N6 Cu2 111.80(10) . . ?
C76 N7 C72 119.08(13) . . ?
C76 N7 Cu2 122.28(10) . . ?
C72 N7 Cu2 113.21(10) . . ?
C61 N8 C71 109.64(12) . . ?
C61 N8 C81 112.47(12) . . ?
C71 N8 C81 111.79(12) . . ?
C61 N8 Cu2 103.48(9) . . ?
C71 N8 Cu2 104.51(9) . . ?
C81 N8 Cu2 114.35(9) . . ?
C77 N9 C67 110.61(12) . . ?
C77 N9 C91 114.24(12) . . ?
C67 N9 C91 114.56(12) . . ?
C101 N10 C112 105.20(12) . . ?
C101 N10 Cu2 127.09(11) . . ?
C112 N10 Cu2 127.21(10) . . ?
N8 C61 C62 111.96(12) . . ?
N8 C61 H61A 109.2 . . ?
C62 C61 H61A 109.2 . . ?
N8 C61 H61B 109.2 . . ?
C62 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
N6 C62 C63 122.27(14) . . ?
N6 C62 C61 115.47(14) . . ?
C63 C62 C61 122.24(14) . . ?
C62 C63 C64 118.86(15) . . ?
C62 C63 H63 120.6 . . ?
C64 C63 H63 120.6 . . ?
C65 C64 C63 118.87(15) . . ?
C65 C64 H64 120.6 . . ?
C63 C64 H64 120.6 . . ?
C64 C65 C66 119.25(15) . . ?
C64 C65 H65 120.4 . . ?
C66 C65 H65 120.4 . . ?
N6 C66 C65 121.74(14) . . ?
N6 C66 C67 117.91(14) . . ?
C65 C66 C67 120.32(14) . . ?
N9 C67 C66 111.15(12) . . ?
N9 C67 H67A 109.4 . . ?
C66 C67 H67A 109.4 . . ?
N9 C67 H67B 109.4 . . ?
C66 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
N8 C71 C72 113.46(12) . . ?
N8 C71 H71A 108.9 . . ?
C72 C71 H71A 108.9 . . ?
N8 C71 H71B 108.9 . . ?
C72 C71 H71B 108.9 . . ?
H71A C71 H71B 107.7 . . ?
N7 C72 C73 121.98(14) . . ?
N7 C72 C71 116.34(13) . . ?
C73 C72 C71 121.67(14) . . ?
C72 C73 C74 118.78(15) . . ?
C72 C73 H73 120.6 . . ?
C74 C73 H73 120.6 . . ?
C75 C74 C73 119.34(15) . . ?
C75 C74 H74 120.3 . . ?
C73 C74 H74 120.3 . . ?
C74 C75 C76 118.75(14) . . ?
C74 C75 H75 120.6 . . ?
C76 C75 H75 120.6 . . ?
N7 C76 C75 121.88(14) . . ?
N7 C76 C77 117.45(13) . . ?
C75 C76 C77 120.62(14) . . ?
N9 C77 C76 110.62(12) . . ?
N9 C77 H77A 109.5 . . ?
C76 C77 H77A 109.5 . . ?
N9 C77 H77B 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?
N8 C81 C84 107.99(12) . . ?
N8 C81 C83 109.57(12) . . ?
C84 C81 C83 106.42(13) . . ?
N8 C81 C82 111.91(12) . . ?
C84 C81 C82 110.59(13) . . ?
C83 C81 C82 110.19(13) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N9 C91 C92 108.83(13) . . ?
N9 C91 C94 112.78(14) . . ?
C92 C91 C94 110.12(15) . . ?
N9 C91 C93 108.48(13) . . ?
C92 C91 C93 107.18(15) . . ?
C94 C91 C93 109.28(15) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N10 C101 C102 127.67(14) . . ?
N10 C101 C106 112.30(13) . . ?
C102 C101 C106 120.01(14) . . ?
C103 C102 C101 119.30(14) . . ?
C103 C102 H102 120.4 . . ?
C101 C102 H102 120.4 . . ?
C102 C103 C104 120.42(14) . . ?
C102 C103 H103 119.8 . . ?
C104 C103 H103 119.8 . . ?
C105 C104 O101 115.60(14) . . ?
C105 C104 C103 121.48(14) . . ?
O101 C104 C103 122.92(14) . . ?
C104 C105 C106 118.83(14) . . ?
C104 C105 H105 120.6 . . ?
C106 C105 H105 120.6 . . ?
C105 C106 C101 119.95(14) . . ?
C105 C106 C107 134.92(14) . . ?
C101 C106 C107 105.10(13) . . ?
C108 C107 C112 120.19(14) . . ?
C108 C107 C106 134.39(14) . . ?
C112 C107 C106 105.42(13) . . ?
C109 C108 C107 118.42(15) . . ?
C109 C108 H108 120.8 . . ?
C107 C108 H108 120.8 . . ?
C108 C109 O102 123.89(16) . . ?
C108 C109 C110 121.44(16) . . ?
O102 C109 C110 114.67(15) . . ?
C109 O102 C115 117.4(3) . . ?
C109 O102 C114 118.4(2) . . ?
O102 C114 H11A 109.5 . . ?
O102 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
O102 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
O102 C115 H11D 109.5 . . ?
O102 C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
O102 C115 H11F 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C111 C110 C109 120.93(15) . . ?
C111 C110 H110 119.5 . . ?
C109 C110 H110 119.5 . . ?
C110 C111 C112 118.80(15) . . ?
C110 C111 H111 120.6 . . ?
C112 C111 H111 120.6 . . ?
N10 C112 C111 127.81(14) . . ?
N10 C112 C107 111.97(13) . . ?
C111 C112 C107 120.21(14) . . ?
O101 C113 H11G 109.5 . . ?
O101 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
O101 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 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 1.9150(13) . ?
Cu1 N2 2.0952(13) . ?
Cu1 N1 2.1010(13) . ?
Cu1 N3 2.2746(14) . ?
O51 C504 1.3882(19) . ?
O51 C513 1.421(2) . ?
O52 C509 1.3892(19) . ?
O52 C514 1.416(2) . ?
N1 C16 1.342(2) . ?
N1 C12 1.346(2) . ?
N2 C26 1.341(2) . ?
N2 C22 1.348(2) . ?
N3 C11 1.4810(19) . ?
N3 C21 1.4822(19) . ?
N3 C31 1.5129(19) . ?
N4 C17 1.4780(19) . ?
N4 C27 1.4829(19) . ?
N4 C41 1.495(2) . ?
N5 C512 1.376(2) . ?
N5 C501 1.380(2) . ?
C11 C12 1.512(2) . ?
C11 H11J 0.9900 . ?
C11 H11K 0.9900 . ?
C12 C13 1.384(2) . ?
C13 C14 1.388(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.510(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.512(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.389(2) . ?
C23 C24 1.391(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.513(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C31 C33 1.531(2) . ?
C31 C34 1.533(2) . ?
C31 C32 1.535(2) . ?
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 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 C42 1.532(2) . ?
C41 C44 1.535(2) . ?
C41 C43 1.537(2) . ?
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 . ?
C501 C502 1.398(2) . ?
C501 C506 1.425(2) . ?
C502 C503 1.390(2) . ?
C502 H502 0.9500 . ?
C503 C504 1.408(2) . ?
C503 H503 0.9500 . ?
C504 C505 1.385(2) . ?
C505 C506 1.401(2) . ?
C505 H505 0.9500 . ?
C506 C507 1.437(2) . ?
C507 C508 1.400(2) . ?
C507 C512 1.427(2) . ?
C508 C509 1.386(2) . ?
C508 H508 0.9500 . ?
C509 C510 1.408(2) . ?
C510 C511 1.386(2) . ?
C510 H510 0.9500 . ?
C511 C512 1.404(2) . ?
C511 H511 0.9500 . ?
C513 H51A 0.9800 . ?
C513 H51B 0.9800 . ?
C513 H51C 0.9800 . ?
C514 H51D 0.9800 . ?
C514 H51E 0.9800 . ?
C514 H51F 0.9800 . ?
Cu2 N10 1.9020(13) . ?
Cu2 N7 2.0869(12) . ?
Cu2 N6 2.1006(13) . ?
Cu2 N8 2.2238(12) . ?
O101 C104 1.3888(18) . ?
O101 C113 1.413(2) . ?
N6 C66 1.339(2) . ?
N6 C62 1.353(2) . ?
N7 C76 1.3435(19) . ?
N7 C72 1.346(2) . ?
N8 C61 1.478(2) . ?
N8 C71 1.4845(19) . ?
N8 C81 1.5190(19) . ?
N9 C77 1.477(2) . ?
N9 C67 1.4779(19) . ?
N9 C91 1.4955(19) . ?
N10 C101 1.3714(19) . ?
N10 C112 1.380(2) . ?
C61 C62 1.513(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.380(2) . ?
C63 C64 1.394(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.396(2) . ?
C65 H65 0.9500 . ?
C66 C67 1.513(2) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C71 C72 1.513(2) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.386(2) . ?
C73 C74 1.388(2) . ?
C73 H73 0.9500 . ?
C74 C75 1.385(2) . ?
C74 H74 0.9500 . ?
C75 C76 1.390(2) . ?
C75 H75 0.9500 . ?
C76 C77 1.513(2) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C81 C84 1.532(2) . ?
C81 C83 1.533(2) . ?
C81 C82 1.537(2) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C91 C92 1.524(3) . ?
C91 C94 1.532(2) . ?
C91 C93 1.534(2) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C101 C102 1.401(2) . ?
C101 C106 1.427(2) . ?
C102 C103 1.388(2) . ?
C102 H102 0.9500 . ?
C103 C104 1.402(2) . ?
C103 H103 0.9500 . ?
C104 C105 1.385(2) . ?
C105 C106 1.403(2) . ?
C105 H105 0.9500 . ?
C106 C107 1.435(2) . ?
C107 C108 1.408(2) . ?
C107 C112 1.424(2) . ?
C108 C109 1.381(2) . ?
C108 H108 0.9500 . ?
C109 O102 1.383(2) . ?
C109 C110 1.409(2) . ?
O102 C115 1.4128(19) . ?
O102 C114 1.4146(18) . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C110 C111 1.380(2) . ?
C110 H110 0.9500 . ?
C111 C112 1.405(2) . ?
C111 H111 0.9500 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 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
C21 N3 C11 C12 -83.01(16) . . . . ?
C31 N3 C11 C12 150.79(13) . . . . ?
Cu1 N3 C11 C12 26.00(15) . . . . ?
C16 N1 C12 C13 -3.8(2) . . . . ?
Cu1 N1 C12 C13 -159.98(12) . . . . ?
C16 N1 C12 C11 177.11(13) . . . . ?
Cu1 N1 C12 C11 20.94(17) . . . . ?
N3 C11 C12 N1 -33.12(19) . . . . ?
N3 C11 C12 C13 147.79(14) . . . . ?
N1 C12 C13 C14 0.0(2) . . . . ?
C11 C12 C13 C14 179.05(15) . . . . ?
C12 C13 C14 C15 2.6(2) . . . . ?
C13 C14 C15 C16 -1.5(2) . . . . ?
C12 N1 C16 C15 5.0(2) . . . . ?
Cu1 N1 C16 C15 159.57(11) . . . . ?
C12 N1 C16 C17 -171.60(13) . . . . ?
Cu1 N1 C16 C17 -17.04(17) . . . . ?
C14 C15 C16 N1 -2.4(2) . . . . ?
C14 C15 C16 C17 174.12(14) . . . . ?
C27 N4 C17 C16 -85.57(15) . . . . ?
C41 N4 C17 C16 142.79(13) . . . . ?
N1 C16 C17 N4 106.84(15) . . . . ?
C15 C16 C17 N4 -69.81(18) . . . . ?
C11 N3 C21 C22 73.41(17) . . . . ?
C31 N3 C21 C22 -161.65(13) . . . . ?
Cu1 N3 C21 C22 -38.30(14) . . . . ?
C26 N2 C22 C23 3.4(2) . . . . ?
Cu1 N2 C22 C23 156.16(12) . . . . ?
C26 N2 C22 C21 -177.04(13) . . . . ?
Cu1 N2 C22 C21 -24.24(16) . . . . ?
N3 C21 C22 N2 45.53(19) . . . . ?
N3 C21 C22 C23 -134.87(15) . . . . ?
N2 C22 C23 C24 0.1(2) . . . . ?
C21 C22 C23 C24 -179.52(14) . . . . ?
C22 C23 C24 C25 -2.4(2) . . . . ?
C23 C24 C25 C26 1.4(2) . . . . ?
C22 N2 C26 C25 -4.4(2) . . . . ?
Cu1 N2 C26 C25 -154.72(11) . . . . ?
C22 N2 C26 C27 174.46(13) . . . . ?
Cu1 N2 C26 C27 24.18(18) . . . . ?
C24 C25 C26 N2 2.1(2) . . . . ?
C24 C25 C26 C27 -176.77(14) . . . . ?
C17 N4 C27 C26 82.66(15) . . . . ?
C41 N4 C27 C26 -146.44(13) . . . . ?
N2 C26 C27 N4 -107.29(15) . . . . ?
C25 C26 C27 N4 71.62(17) . . . . ?
C11 N3 C31 C33 -68.26(16) . . . . ?
C21 N3 C31 C33 167.61(13) . . . . ?
Cu1 N3 C31 C33 51.53(14) . . . . ?
C11 N3 C31 C34 175.76(13) . . . . ?
C21 N3 C31 C34 51.64(18) . . . . ?
Cu1 N3 C31 C34 -64.44(14) . . . . ?
C11 N3 C31 C32 53.54(16) . . . . ?
C21 N3 C31 C32 -70.59(16) . . . . ?
Cu1 N3 C31 C32 173.34(10) . . . . ?
C17 N4 C41 C42 -61.22(17) . . . . ?
C27 N4 C41 C42 169.69(13) . . . . ?
C17 N4 C41 C44 61.47(17) . . . . ?
C27 N4 C41 C44 -67.62(17) . . . . ?
C17 N4 C41 C43 -176.32(14) . . . . ?
C27 N4 C41 C43 54.59(19) . . . . ?
C512 N5 C501 C502 -179.83(16) . . . . ?
Cu1 N5 C501 C502 9.0(2) . . . . ?
C512 N5 C501 C506 -0.72(17) . . . . ?
Cu1 N5 C501 C506 -171.92(11) . . . . ?
N5 C501 C502 C503 177.93(16) . . . . ?
C506 C501 C502 C503 -1.1(2) . . . . ?
C501 C502 C503 C504 0.0(3) . . . . ?
C513 O51 C504 C505 -168.30(15) . . . . ?
C513 O51 C504 C503 11.5(2) . . . . ?
C502 C503 C504 C505 0.8(3) . . . . ?
C502 C503 C504 O51 -179.03(15) . . . . ?
O51 C504 C505 C506 179.47(14) . . . . ?
C503 C504 C505 C506 -0.4(2) . . . . ?
C504 C505 C506 C501 -0.8(2) . . . . ?
C504 C505 C506 C507 -178.15(17) . . . . ?
N5 C501 C506 C505 -177.64(14) . . . . ?
C502 C501 C506 C505 1.6(2) . . . . ?
N5 C501 C506 C507 0.40(18) . . . . ?
C502 C501 C506 C507 179.60(14) . . . . ?
C505 C506 C507 C508 -1.7(3) . . . . ?
C501 C506 C507 C508 -179.31(17) . . . . ?
C505 C506 C507 C512 177.71(17) . . . . ?
C501 C506 C507 C512 0.09(16) . . . . ?
C512 C507 C508 C509 0.6(2) . . . . ?
C506 C507 C508 C509 179.91(16) . . . . ?
C507 C508 C509 O52 179.40(14) . . . . ?
C507 C508 C509 C510 -0.6(2) . . . . ?
C514 O52 C509 C508 -163.32(15) . . . . ?
C514 O52 C509 C510 16.7(2) . . . . ?
C508 C509 C510 C511 0.4(2) . . . . ?
O52 C509 C510 C511 -179.59(15) . . . . ?
C509 C510 C511 C512 -0.2(2) . . . . ?
C501 N5 C512 C511 -179.97(15) . . . . ?
Cu1 N5 C512 C511 -9.1(2) . . . . ?
C501 N5 C512 C507 0.78(17) . . . . ?
Cu1 N5 C512 C507 171.68(11) . . . . ?
C510 C511 C512 N5 -179.03(15) . . . . ?
C510 C511 C512 C507 0.2(2) . . . . ?
C508 C507 C512 N5 178.95(14) . . . . ?
C506 C507 C512 N5 -0.55(17) . . . . ?
C508 C507 C512 C511 -0.4(2) . . . . ?
C506 C507 C512 C511 -179.87(14) . . . . ?
C71 N8 C61 C62 -74.29(16) . . . . ?
C81 N8 C61 C62 160.68(12) . . . . ?
Cu2 N8 C61 C62 36.77(14) . . . . ?
C66 N6 C62 C63 -3.1(2) . . . . ?
Cu2 N6 C62 C63 -151.53(13) . . . . ?
C66 N6 C62 C61 175.32(13) . . . . ?
Cu2 N6 C62 C61 26.86(16) . . . . ?
N8 C61 C62 N6 -45.62(18) . . . . ?
N8 C61 C62 C63 132.77(15) . . . . ?
N6 C62 C63 C64 0.4(2) . . . . ?
C61 C62 C63 C64 -177.87(15) . . . . ?
C62 C63 C64 C65 1.6(2) . . . . ?
C63 C64 C65 C66 -1.0(2) . . . . ?
C62 N6 C66 C65 3.7(2) . . . . ?
Cu2 N6 C66 C65 149.25(12) . . . . ?
C62 N6 C66 C67 -174.13(13) . . . . ?
Cu2 N6 C66 C67 -28.60(17) . . . . ?
C64 C65 C66 N6 -1.7(2) . . . . ?
C64 C65 C66 C67 176.08(14) . . . . ?
C77 N9 C67 C66 -81.01(16) . . . . ?
C91 N9 C67 C66 148.13(13) . . . . ?
N6 C66 C67 N9 110.80(15) . . . . ?
C65 C66 C67 N9 -67.08(18) . . . . ?
C61 N8 C71 C72 80.31(16) . . . . ?
C81 N8 C71 C72 -154.27(13) . . . . ?
Cu2 N8 C71 C72 -30.06(15) . . . . ?
C76 N7 C72 C73 3.2(2) . . . . ?
Cu2 N7 C72 C73 157.76(13) . . . . ?
C76 N7 C72 C71 -177.90(14) . . . . ?
Cu2 N7 C72 C71 -23.30(17) . . . . ?
N8 C71 C72 N7 38.0(2) . . . . ?
N8 C71 C72 C73 -143.08(15) . . . . ?
N7 C72 C73 C74 0.5(3) . . . . ?
C71 C72 C73 C74 -178.39(16) . . . . ?
C72 C73 C74 C75 -2.3(3) . . . . ?
C73 C74 C75 C76 0.4(3) . . . . ?
C72 N7 C76 C75 -5.1(2) . . . . ?
Cu2 N7 C76 C75 -157.30(12) . . . . ?
C72 N7 C76 C77 172.37(13) . . . . ?
Cu2 N7 C76 C77 20.15(19) . . . . ?
C74 C75 C76 N7 3.3(2) . . . . ?
C74 C75 C76 C77 -174.07(15) . . . . ?
C67 N9 C77 C76 82.69(15) . . . . ?
C91 N9 C77 C76 -146.29(13) . . . . ?
N7 C76 C77 N9 -107.55(15) . . . . ?
C75 C76 C77 N9 69.94(18) . . . . ?
C61 N8 C81 C84 -168.79(12) . . . . ?
C71 N8 C81 C84 67.36(15) . . . . ?
Cu2 N8 C81 C84 -51.14(13) . . . . ?
C61 N8 C81 C83 -53.28(16) . . . . ?
C71 N8 C81 C83 -177.13(13) . . . . ?
Cu2 N8 C81 C83 64.38(14) . . . . ?
C61 N8 C81 C82 69.26(16) . . . . ?
C71 N8 C81 C82 -54.59(16) . . . . ?
Cu2 N8 C81 C82 -173.09(10) . . . . ?
C77 N9 C91 C92 173.67(14) . . . . ?
C67 N9 C91 C92 -57.26(19) . . . . ?
C77 N9 C91 C94 -63.82(18) . . . . ?
C67 N9 C91 C94 65.25(18) . . . . ?
C77 N9 C91 C93 57.38(18) . . . . ?
C67 N9 C91 C93 -173.55(14) . . . . ?
C112 N10 C101 C102 177.80(15) . . . . ?
Cu2 N10 C101 C102 5.4(2) . . . . ?
C112 N10 C101 C106 -0.80(17) . . . . ?
Cu2 N10 C101 C106 -173.16(10) . . . . ?
N10 C101 C102 C103 -178.73(15) . . . . ?
C106 C101 C102 C103 -0.2(2) . . . . ?
C101 C102 C103 C104 0.2(2) . . . . ?
C113 O101 C104 C105 160.72(15) . . . . ?
C113 O101 C104 C103 -19.4(2) . . . . ?
C102 C103 C104 C105 -0.1(2) . . . . ?
C102 C103 C104 O101 -179.94(15) . . . . ?
O101 C104 C105 C106 179.87(14) . . . . ?
C103 C104 C105 C106 0.0(2) . . . . ?
C104 C105 C106 C101 -0.1(2) . . . . ?
C104 C105 C106 C107 177.90(16) . . . . ?
N10 C101 C106 C105 178.87(13) . . . . ?
C102 C101 C106 C105 0.2(2) . . . . ?
N10 C101 C106 C107 0.38(17) . . . . ?
C102 C101 C106 C107 -178.34(13) . . . . ?
C105 C106 C107 C108 1.6(3) . . . . ?
C101 C106 C107 C108 179.73(17) . . . . ?
C105 C106 C107 C112 -177.96(17) . . . . ?
C101 C106 C107 C112 0.20(16) . . . . ?
C112 C107 C108 C109 1.0(2) . . . . ?
C106 C107 C108 C109 -178.45(17) . . . . ?
C107 C108 C109 O102 179.06(17) . . . . ?
C107 C108 C109 C110 0.1(3) . . . . ?
C108 C109 O102 C115 45.7(5) . . . . ?
C110 C109 O102 C115 -135.3(5) . . . . ?
C108 C109 O102 C114 10.6(5) . . . . ?
C110 C109 O102 C114 -170.3(4) . . . . ?
C108 C109 C110 C111 -0.8(3) . . . . ?
O102 C109 C110 C111 -179.89(16) . . . . ?
C109 C110 C111 C112 0.4(2) . . . . ?
C101 N10 C112 C111 -177.86(15) . . . . ?
Cu2 N10 C112 C111 -5.5(2) . . . . ?
C101 N10 C112 C107 0.94(17) . . . . ?
Cu2 N10 C112 C107 173.29(10) . . . . ?
C110 C111 C112 N10 179.40(15) . . . . ?
C110 C111 C112 C107 0.7(2) . . . . ?
C108 C107 C112 N10 179.67(14) . . . . ?
C106 C107 C112 N10 -0.72(17) . . . . ?
C108 C107 C112 C111 -1.4(2) . . . . ?
C106 C107 C112 C111 178.18(14) . . . . ?
