#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:10:39 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289348 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/23/7132396.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_7132396
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         'C88 H64 Cu4 N4 O2, 3(C4 H8 O)'
_chemical_formula_sum            'C100 H88 Cu4 N4 O5'
_chemical_formula_weight         1679.90
_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   mixed
_audit_creation_date             2023-04-17
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-09-14 deposited with the CCDC.	2023-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                99.545(3)
_cell_angle_beta                 104.493(3)
_cell_angle_gamma                110.466(3)
_cell_formula_units_Z            1
_cell_length_a                   11.9543(4)
_cell_length_b                   12.2544(4)
_cell_length_c                   15.0509(5)
_cell_measurement_reflns_used    8997
_cell_measurement_temperature    100
_cell_measurement_theta_max      76.1590
_cell_measurement_theta_min      3.1300
_cell_volume                     1920.37(13)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26828
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.354
_diffrn_reflns_theta_min         4.010
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.711
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         7989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0684P)²+5.5477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1773
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5837
_reflns_number_total             7989
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04643e5.cif
_cod_data_source_block           rjk1526_auto_pl
_cod_depositor_comments
'Adding full bibliography for 7132392--7132402.cif.'
_cod_original_cell_volume        1920.36(12)
_cod_database_code               7132396
_shelx_shelxl_version_number     2019/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Sof(H50C)=Sof(H50D)=Sof(H52C)=Sof(H52D)=Sof(C54)=Sof(H54A)=Sof(H54B)=1-FVAR(1)
 Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H52A)=Sof(H52B)=FVAR(1)
 Sof(H45C)=Sof(H45D)=Sof(H47C)=Sof(H47D)=Sof(C49)=Sof(H49A)=Sof(H49B)=1-FVAR(2)
 Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H47A)=Sof(H47B)=FVAR(2)
 Fixed Sof: O2(0.5) C41(0.5) H41A(0.5) H41B(0.5) C42(0.5) H42A(0.5) H42B(0.5)
 C43(0.5) H43A(0.5) H43B(0.5) C44(0.5) H44A(0.5) H44B(0.5)
3.a Riding coordinates:
 C3(H3), C5(H5), C6(H6), C13(H13), C18(H18), C19(H19), C22(H22), C23(H23),
 C26(H26), C27(H27), C28(H28), C39(H39)
3.b Secondary CH2 refined with riding coordinates:
 C50(H50C,H50D), C50(H50A,H50B), C51(H51A,H51B), C52(H52C,H52D), C52(H52A,
 H52B), C53(H53A,H53B), C54(H54A,H54B), C41(H41A,H41B), C42(H42A,H42B),
 C43(H43A,H43B), C44(H44A,H44B), C45(H45C,H45D), C45(H45A,H45B), C46(H46A,H46B),
  C47(H47C,H47D), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16), C25(H25), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.59679(6) 0.15856(6) 0.56417(5) 0.02438(17) Uani 1 1 d . . . . .
Cu2 Cu 0.52735(6) -0.04961(5) 0.61834(5) 0.02380(17) Uani 1 1 d . . . . .
O1 O 0.5654(4) -0.0915(3) 0.7667(3) 0.0401(9) Uani 1 1 d . . . . .
N1 N 0.5700(3) 0.2189(3) 0.4563(3) 0.0238(8) Uani 1 1 d . . . . .
N2 N 0.6268(3) 0.1211(3) 0.6827(3) 0.0246(8) Uani 1 1 d . . . . .
C1 C 0.4885(4) 0.2785(4) 0.4419(3) 0.0212(8) Uani 1 1 d . . . . .
C2 C 0.3867(4) 0.2604(4) 0.4762(3) 0.0249(9) Uani 1 1 d . . . . .
H2 H 0.365673 0.203050 0.509459 0.030 Uiso 1 1 calc R U . . .
C3 C 0.3192(4) 0.3289(4) 0.4596(3) 0.0274(9) Uani 1 1 d . . . . .
H3 H 0.252501 0.318745 0.483200 0.033 Uiso 1 1 d R U . . .
C4 C 0.3435(4) 0.4087(4) 0.4005(3) 0.0250(9) Uani 1 1 d . . . . .
C5 C 0.2651(4) 0.4712(4) 0.3772(3) 0.0281(10) Uani 1 1 d . . . . .
H5 H 0.206755 0.469867 0.408435 0.034 Uiso 1 1 d R U . . .
C6 C 0.2751(4) 0.5348(4) 0.3108(4) 0.0298(10) Uani 1 1 d . . . . .
H6 H 0.226175 0.578749 0.298671 0.036 Uiso 1 1 d R U . . .
C7 C 0.3627(4) 0.5361(4) 0.2636(3) 0.0271(9) Uani 1 1 d . . . . .
H7 H 0.365464 0.573761 0.214916 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4446(4) 0.4820(4) 0.2890(3) 0.0271(9) Uani 1 1 d . . . . .
H8 H 0.503167 0.485382 0.257681 0.033 Uiso 1 1 calc R U . . .
C9 C 0.4423(4) 0.4216(4) 0.3612(3) 0.0236(9) Uani 1 1 d . . . . .
C10 C 0.5263(4) 0.3650(4) 0.3923(3) 0.0238(9) Uani 1 1 d . . . . .
C11 C 0.6447(4) 0.3670(4) 0.3817(3) 0.0231(9) Uani 1 1 d . . . . .
C12 C 0.7415(4) 0.4413(4) 0.3507(3) 0.0257(9) Uani 1 1 d . . . . .
C13 C 0.7479(4) 0.5511(4) 0.3281(3) 0.0280(10) Uani 1 1 d . . . . .
H13 H 0.687589 0.579407 0.336786 0.034 Uiso 1 1 d R U . . .
C14 C 0.8423(5) 0.6163(4) 0.2979(4) 0.0318(10) Uani 1 1 d . . . . .
H14 H 0.843482 0.687408 0.283136 0.038 Uiso 1 1 calc R U . . .
C15 C 0.9373(5) 0.5779(5) 0.2887(4) 0.0370(12) Uani 1 1 d . . . . .
H15 H 0.999488 0.621415 0.265896 0.044 Uiso 1 1 calc R U . . .
C16 C 0.9375(5) 0.4756(5) 0.3137(4) 0.0376(12) Uani 1 1 d . . . . .
H16 H 1.001636 0.451086 0.308940 0.045 Uiso 1 1 calc R U . . .
C17 C 0.8426(4) 0.4062(4) 0.3466(4) 0.0314(10) Uani 1 1 d . . . . .
C18 C 0.8513(5) 0.3057(5) 0.3791(4) 0.0381(12) Uani 1 1 d . . . . .
H18 H 0.917657 0.283923 0.376166 0.046 Uiso 1 1 d R U . . .
C19 C 0.7658(4) 0.2416(4) 0.4170(4) 0.0314(10) Uani 1 1 d . . . . .
H19 H 0.774671 0.180187 0.443025 0.038 Uiso 1 1 d R U . . .
C20 C 0.6645(4) 0.2745(4) 0.4193(3) 0.0248(9) Uani 1 1 d . . . . .
C21 C 0.7512(4) 0.1464(4) 0.7365(3) 0.0264(9) Uani 1 1 d . . . . .
C22 C 0.8325(4) 0.1039(4) 0.7026(4) 0.0284(10) Uani 1 1 d . . . . .
H22 H 0.804004 0.052537 0.641305 0.034 Uiso 1 1 d R U . . .
C23 C 0.9493(4) 0.1317(4) 0.7652(4) 0.0309(10) Uani 1 1 d . . . . .
H23 H 0.996434 0.090676 0.747878 0.037 Uiso 1 1 d R U . . .
C24 C 0.9939(4) 0.2104(4) 0.8584(4) 0.0294(10) Uani 1 1 d . . . . .
C25 C 1.1199(5) 0.2472(5) 0.9183(4) 0.0347(11) Uani 1 1 d . . . . .
H25 H 1.169847 0.211469 0.898524 0.042 Uiso 1 1 calc R U . . .
C26 C 1.1709(5) 0.3333(5) 1.0041(4) 0.0372(12) Uani 1 1 d . . . . .
H26 H 1.255549 0.358042 1.039820 0.045 Uiso 1 1 d R U . . .
C27 C 1.0956(5) 0.3870(5) 1.0332(4) 0.0354(11) Uani 1 1 d . . . . .
H27 H 1.130208 0.449640 1.089569 0.042 Uiso 1 1 d R U . . .
C28 C 0.9716(5) 0.3511(4) 0.9789(4) 0.0308(10) Uani 1 1 d . . . . .
H28 H 0.923831 0.388412 1.000048 0.037 Uiso 1 1 d R U . . .
C29 C 0.9148(4) 0.2592(4) 0.8914(3) 0.0251(9) Uani 1 1 d . . . . .
C30 C 0.7848(4) 0.2156(4) 0.8306(3) 0.0244(9) Uani 1 1 d . . . . .
C31 C 0.6695(4) 0.2266(4) 0.8382(3) 0.0242(9) Uani 1 1 d . . . . .
C32 C 0.6305(4) 0.2739(4) 0.9134(3) 0.0264(9) Uani 1 1 d . . . . .
C33 C 0.7015(5) 0.3115(4) 1.0125(4) 0.0323(10) Uani 1 1 d . . . . .
H33 H 0.776217 0.300788 1.031951 0.039 Uiso 1 1 calc R U . . .
C34 C 0.6626(5) 0.3635(5) 1.0805(4) 0.0385(12) Uani 1 1 d . . . . .
H34 H 0.710476 0.386867 1.144937 0.046 Uiso 1 1 calc R U . . .
C35 C 0.5506(6) 0.3811(5) 1.0525(4) 0.0439(13) Uani 1 1 d . . . . .
H35 H 0.527775 0.422196 1.097584 0.053 Uiso 1 1 calc R U . . .
C36 C 0.4753(5) 0.3378(5) 0.9591(4) 0.0383(12) Uani 1 1 d . . . . .
H36 H 0.399455 0.346943 0.941515 0.046 Uiso 1 1 calc R U . . .
C37 C 0.5101(5) 0.2793(4) 0.8884(4) 0.0313(10) Uani 1 1 d . . . . .
C38 C 0.4234(4) 0.2243(4) 0.7927(4) 0.0280(10) Uani 1 1 d . . . . .
H38 H 0.344880 0.228301 0.777213 0.034 Uiso 1 1 calc R U . . .
C39 C 0.4549(4) 0.1659(4) 0.7236(3) 0.0285(10) Uani 1 1 d . . . . .
H39 H 0.395891 0.121469 0.663289 0.034 Uiso 1 1 d R U . . .
C40 C 0.5787(4) 0.1713(4) 0.7481(3) 0.0266(9) Uani 1 1 d . . . . .
C50 C 0.6703(7) -0.1184(7) 0.8119(5) 0.0570(17) Uani 1 1 d . . . . .
H50C H 0.669654 -0.187474 0.769277 0.068 Uiso 0.53(3) 1 calc R U P A 2
H50D H 0.749247 -0.049494 0.824246 0.068 Uiso 0.53(3) 1 calc R U P A 2
H50A H 0.644757 -0.205453 0.797138 0.068 Uiso 0.47(3) 1 calc R U P A 1
H50B H 0.739899 -0.084009 0.788664 0.068 Uiso 0.47(3) 1 calc R U P A 1
C51 C 0.7083(17) -0.0679(18) 0.9109(11) 0.055(5) Uani 0.47(3) 1 d . . P A 1
H51A H 0.774272 0.013519 0.930455 0.066 Uiso 0.47(3) 1 calc R U P A 1
H51B H 0.739891 -0.117180 0.945295 0.066 Uiso 0.47(3) 1 calc R U P A 1
C52 C 0.5877(7) -0.0659(8) 0.9302(5) 0.0636(19) Uani 1 1 d . . . . .
H52C H 0.543900 -0.097053 0.972751 0.076 Uiso 0.53(3) 1 calc R U P A 2
H52D H 0.643050 0.019415 0.959107 0.076 Uiso 0.53(3) 1 calc R U P A 2
H52A H 0.553472 -0.128831 0.959516 0.076 Uiso 0.47(3) 1 calc R U P A 1
H52B H 0.605515 0.012183 0.971451 0.076 Uiso 0.47(3) 1 calc R U P A 1
C53 C 0.4966(6) -0.0891(5) 0.8311(5) 0.0450(13) Uani 1 1 d . . . . .
H53A H 0.424093 -0.165877 0.813900 0.054 Uiso 1 1 calc R U . . .
H53B H 0.466773 -0.025047 0.829708 0.054 Uiso 1 1 calc R U . . .
C54 C 0.6625(12) -0.1444(15) 0.8988(9) 0.040(4) Uani 0.53(3) 1 d . . P A 2
H54A H 0.745879 -0.117779 0.945633 0.048 Uiso 0.53(3) 1 calc R U P A 2
H54B H 0.615202 -0.230342 0.889153 0.048 Uiso 0.53(3) 1 calc R U P A 2
O2 O 0.1488(7) 0.0018(6) 0.5183(6) 0.0374(16) Uani 0.5 1 d . . P B -1
C41 C 0.1316(13) 0.0990(12) 0.5711(9) 0.035(2) Uani 0.5 1 d . . P B -1
H41A H 0.196095 0.176892 0.576472 0.042 Uiso 0.5 1 calc R U P B -1
H41B H 0.133892 0.091788 0.634725 0.042 Uiso 0.5 1 calc R U P B -1
C42 C -0.003(4) 0.084(3) 0.510(3) 0.073(13) Uani 0.5 1 d . . P B -1
H42A H -0.043515 0.114798 0.550081 0.088 Uiso 0.5 1 calc R U P B -1
H42B H 0.002449 0.125688 0.460986 0.088 Uiso 0.5 1 calc R U P B -1
C43 C -0.0730(12) -0.0495(13) 0.4672(11) 0.045(3) Uani 0.5 1 d . . P B -1
H43A H -0.138858 -0.081786 0.494373 0.054 Uiso 0.5 1 calc R U P B -1
H43B H -0.112013 -0.068207 0.398599 0.054 Uiso 0.5 1 calc R U P B -1
C44 C 0.019(2) -0.101(2) 0.4885(15) 0.033(4) Uani 0.5 1 d . . P B -1
H44A H 0.005923 -0.162656 0.432579 0.039 Uiso 0.5 1 calc R U P B -1
H44B H 0.010472 -0.138868 0.539802 0.039 Uiso 0.5 1 calc R U P B -1
O3 O 0.9184(4) 0.0683(4) 0.2599(4) 0.0547(11) Uani 1 1 d . . . . .
C45 C 0.8306(6) 0.0673(7) 0.1744(6) 0.0636(19) Uani 1 1 d . . . . .
H45C H 0.801270 0.130992 0.186312 0.076 Uiso 0.28(3) 1 calc R U P C 2
H45D H 0.758376 -0.010475 0.146368 0.076 Uiso 0.28(3) 1 calc R U P C 2
H45A H 0.765445 0.089300 0.189032 0.076 Uiso 0.72(3) 1 calc R U P C 1
H45B H 0.790539 -0.012432 0.128833 0.076 Uiso 0.72(3) 1 calc R U P C 1
C46 C 0.9077(11) 0.1582(15) 0.1357(10) 0.068(4) Uani 0.72(3) 1 d . . P C 1
H46A H 0.905679 0.236381 0.157252 0.081 Uiso 0.72(3) 1 calc R U P C 1
H46B H 0.876984 0.132417 0.066420 0.081 Uiso 0.72(3) 1 calc R U P C 1
C47 C 1.0376(8) 0.1646(10) 0.1741(7) 0.086(3) Uani 1 1 d . . . . .
H47C H 1.056359 0.248855 0.176221 0.103 Uiso 0.28(3) 1 calc R U P C 2
H47D H 1.103436 0.145709 0.157558 0.103 Uiso 0.28(3) 1 calc R U P C 2
H47A H 1.048785 0.099727 0.135923 0.103 Uiso 0.72(3) 1 calc R U P C 1
H47B H 1.101282 0.242094 0.177690 0.103 Uiso 0.72(3) 1 calc R U P C 1
C48 C 1.0416(6) 0.1499(6) 0.2696(5) 0.0537(16) Uani 1 1 d . . . . .
H48A H 1.103054 0.117577 0.292843 0.064 Uiso 1 1 calc R U . . .
H48B H 1.064848 0.227378 0.314333 0.064 Uiso 1 1 calc R U . . .
C49 C 0.925(3) 0.094(3) 0.104(2) 0.066(10) Uani 0.28(3) 1 d . . P C 2
H49A H 0.924709 0.019341 0.069968 0.079 Uiso 0.28(3) 1 calc R U P C 2
H49B H 0.900267 0.136454 0.059402 0.079 Uiso 0.28(3) 1 calc R U P C 2
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 Cu1 Cu2 94.51(3) 2_656 . ?
N1 Cu1 Cu2 142.19(12) . . ?
N1 Cu1 Cu2 47.85(11) . 2_656 ?
N2 Cu1 Cu2 45.29(11) . . ?
N2 Cu1 Cu2 139.78(12) . 2_656 ?
N2 Cu1 N1 171.42(16) . . ?
Cu1 Cu2 Cu1 85.49(3) 2_656 . ?
O1 Cu2 Cu1 133.55(10) . . ?
O1 Cu2 Cu1 140.92(10) . 2_656 ?
N1 Cu2 Cu1 131.41(11) 2_656 . ?
N1 Cu2 Cu1 46.07(11) 2_656 2_656 ?
N1 Cu2 O1 95.02(15) 2_656 . ?
N2 Cu2 Cu1 129.58(12) . 2_656 ?
N2 Cu2 Cu1 44.10(12) . . ?
N2 Cu2 O1 89.44(15) . . ?
N2 Cu2 N1 175.16(17) . 2_656 ?
C50 O1 Cu2 124.9(4) . . ?
C53 O1 Cu2 127.8(3) . . ?
C53 O1 C50 107.1(4) . . ?
Cu1 N1 Cu2 86.08(15) . 2_656 ?
C1 N1 Cu1 120.4(3) . . ?
C1 N1 Cu2 107.5(3) . 2_656 ?
C20 N1 Cu1 124.4(3) . . ?
C20 N1 Cu2 109.6(3) . 2_656 ?
C20 N1 C1 105.4(3) . . ?
Cu1 N2 Cu2 90.61(16) . . ?
C21 N2 Cu1 118.7(3) . . ?
C21 N2 Cu2 112.9(3) . . ?
C21 N2 C40 104.9(4) . . ?
C40 N2 Cu1 115.6(3) . . ?
C40 N2 Cu2 114.3(3) . . ?
N1 C1 C10 111.2(4) . . ?
C2 C1 N1 125.3(4) . . ?
C2 C1 C10 123.5(4) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 120.9(4) . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 C9 119.5(4) . . ?
C9 C4 C3 120.3(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.2(4) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.3(4) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(4) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 121.9(4) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C10 118.0(4) . . ?
C8 C9 C4 117.0(4) . . ?
C8 C9 C10 124.9(4) . . ?
C1 C10 C9 117.3(4) . . ?
C1 C10 C11 106.1(4) . . ?
C9 C10 C11 136.5(4) . . ?
C12 C11 C10 136.3(4) . . ?
C20 C11 C10 105.6(4) . . ?
C20 C11 C12 117.9(4) . . ?
C13 C12 C11 124.9(4) . . ?
C13 C12 C17 117.1(4) . . ?
C17 C12 C11 117.9(4) . . ?
C12 C13 H13 118.1 . . ?
C14 C13 C12 121.5(4) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.1(5) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.1(5) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.7(5) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C12 119.3(4) . . ?
C16 C17 C18 120.1(4) . . ?
C18 C17 C12 120.6(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 121.5(4) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 H19 122.0 . . ?
C18 C19 C20 117.9(4) . . ?
C20 C19 H19 120.1 . . ?
N1 C20 C11 111.5(4) . . ?
N1 C20 C19 125.0(4) . . ?
C19 C20 C11 123.5(4) . . ?
N2 C21 C22 124.8(4) . . ?
N2 C21 C30 111.8(4) . . ?
C30 C21 C22 123.4(4) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 117.8(4) . . ?
C23 C22 H22 121.3 . . ?
C22 C23 H23 118.2 . . ?
C22 C23 C24 121.8(4) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C29 120.5(4) . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 C29 118.9(4) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.3(5) . . ?
C26 C25 H25 118.9 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 118.6(5) . . ?
C27 C26 H26 121.8 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 121.1(5) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.7(5) . . ?
C29 C28 H28 119.1 . . ?
C24 C29 C30 117.6(4) . . ?
C28 C29 C24 117.2(4) . . ?
C28 C29 C30 125.0(4) . . ?
C21 C30 C29 117.7(4) . . ?
C21 C30 C31 105.3(4) . . ?
C29 C30 C31 136.9(4) . . ?
C32 C31 C30 136.3(4) . . ?
C40 C31 C30 106.7(4) . . ?
C40 C31 C32 117.0(4) . . ?
C33 C32 C31 124.8(4) . . ?
C37 C32 C31 118.4(4) . . ?
C37 C32 C33 116.8(4) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.8(5) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.9(5) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 119.9(5) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.3(5) . . ?
C37 C36 H36 119.4 . . ?
C32 C37 C38 120.5(4) . . ?
C36 C37 C32 119.6(5) . . ?
C36 C37 C38 119.9(4) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.7(4) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 121.5 . . ?
C38 C39 C40 117.7(4) . . ?
C40 C39 H39 120.8 . . ?
C31 C40 N2 111.1(4) . . ?
C31 C40 C39 124.9(4) . . ?
C39 C40 N2 123.9(4) . . ?
O1 C50 H50C 109.5 . . ?
O1 C50 H50D 109.5 . . ?
O1 C50 H50A 110.1 . . ?
O1 C50 H50B 110.1 . . ?
H50C C50 H50D 108.1 . . ?
H50A C50 H50B 108.4 . . ?
C51 C50 O1 108.0(8) . . ?
C51 C50 H50A 110.1 . . ?
C51 C50 H50B 110.1 . . ?
C54 C50 O1 110.7(6) . . ?
C54 C50 H50C 109.5 . . ?
C54 C50 H50D 109.5 . . ?
C50 C51 H51A 110.7 . . ?
C50 C51 H51B 110.7 . . ?
C50 C51 C52 105.2(11) . . ?
H51A C51 H51B 108.8 . . ?
C52 C51 H51A 110.7 . . ?
C52 C51 H51B 110.7 . . ?
C51 C52 H52A 111.0 . . ?
C51 C52 H52B 111.0 . . ?
H52C C52 H52D 109.8 . . ?
H52A C52 H52B 109.0 . . ?
C53 C52 C51 103.7(7) . . ?
C53 C52 H52C 112.2 . . ?
C53 C52 H52D 112.2 . . ?
C53 C52 H52A 111.0 . . ?
C53 C52 H52B 111.0 . . ?
C53 C52 C54 97.7(6) . . ?
C54 C52 H52C 112.2 . . ?
C54 C52 H52D 112.2 . . ?
O1 C53 C52 106.6(5) . . ?
O1 C53 H53A 110.4 . . ?
O1 C53 H53B 110.4 . . ?
C52 C53 H53A 110.4 . . ?
C52 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
C50 C54 C52 101.2(8) . . ?
C50 C54 H54A 111.5 . . ?
C50 C54 H54B 111.5 . . ?
C52 C54 H54A 111.5 . . ?
C52 C54 H54B 111.5 . . ?
H54A C54 H54B 109.3 . . ?
C41 O2 C44 101.9(14) . . ?
O2 C41 H41A 111.1 . . ?
O2 C41 H41B 111.1 . . ?
O2 C41 C42 103.3(17) . . ?
H41A C41 H41B 109.1 . . ?
C42 C41 H41A 111.1 . . ?
C42 C41 H41B 111.1 . . ?
C41 C42 H42A 111.0 . . ?
C41 C42 H42B 111.0 . . ?
H42A C42 H42B 109.0 . . ?
C43 C42 C41 104(2) . . ?
C43 C42 H42A 111.0 . . ?
C43 C42 H42B 111.0 . . ?
C42 C43 H43A 110.4 . . ?
C42 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
C44 C43 C42 107(2) . . ?
C44 C43 H43A 110.4 . . ?
C44 C43 H43B 110.4 . . ?
O2 C44 H44A 110.3 . . ?
O2 C44 H44B 110.3 . . ?
C43 C44 O2 106.9(18) . . ?
C43 C44 H44A 110.3 . . ?
C43 C44 H44B 110.3 . . ?
H44A C44 H44B 108.6 . . ?
C48 O3 C45 108.5(5) . . ?
O3 C45 H45C 111.7 . . ?
O3 C45 H45D 111.7 . . ?
O3 C45 H45A 110.7 . . ?
O3 C45 H45B 110.7 . . ?
O3 C45 C46 105.3(6) . . ?
O3 C45 C49 100.5(11) . . ?
H45C C45 H45D 109.4 . . ?
H45A C45 H45B 108.8 . . ?
C46 C45 H45A 110.7 . . ?
C46 C45 H45B 110.7 . . ?
C49 C45 H45C 111.7 . . ?
C49 C45 H45D 111.7 . . ?
C45 C46 H46A 110.9 . . ?
C45 C46 H46B 110.9 . . ?
C45 C46 C47 104.4(8) . . ?
H46A C46 H46B 108.9 . . ?
C47 C46 H46A 110.9 . . ?
C47 C46 H46B 110.9 . . ?
C46 C47 H47A 111.6 . . ?
C46 C47 H47B 111.6 . . ?
H47C C47 H47D 107.6 . . ?
H47A C47 H47B 109.4 . . ?
C48 C47 C46 101.0(8) . . ?
C48 C47 H47C 108.7 . . ?
C48 C47 H47D 108.7 . . ?
C48 C47 H47A 111.6 . . ?
C48 C47 H47B 111.6 . . ?
C49 C47 H47C 108.7 . . ?
C49 C47 H47D 108.7 . . ?
C49 C47 C48 114.1(14) . . ?
O3 C48 C47 106.5(6) . . ?
O3 C48 H48A 110.4 . . ?
O3 C48 H48B 110.4 . . ?
C47 C48 H48A 110.4 . . ?
C47 C48 H48B 110.4 . . ?
H48A C48 H48B 108.6 . . ?
C45 C49 H49A 112.0 . . ?
C45 C49 H49B 112.0 . . ?
C47 C49 C45 99(2) . . ?
C47 C49 H49A 112.0 . . ?
C47 C49 H49B 112.0 . . ?
H49A C49 H49B 109.7 . . ?
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 Cu2 2.6245(9) 2_656 ?
Cu1 Cu2 2.7219(9) . ?
Cu1 N1 1.895(4) . ?
Cu1 N2 1.894(4) . ?
Cu2 O1 2.344(4) . ?
Cu2 N1 1.950(4) 2_656 ?
Cu2 N2 1.934(4) . ?
O1 C50 1.442(7) . ?
O1 C53 1.422(7) . ?
N1 C1 1.405(5) . ?
N1 C20 1.397(6) . ?
N2 C21 1.398(6) . ?
N2 C40 1.417(6) . ?
C1 C2 1.400(6) . ?
C1 C10 1.407(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.364(6) . ?
C3 H3 0.9305 . ?
C3 C4 1.432(7) . ?
C4 C5 1.420(6) . ?
C4 C9 1.422(6) . ?
C5 H5 0.9305 . ?
C5 C6 1.368(7) . ?
C6 H6 0.9297 . ?
C6 C7 1.402(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.414(7) . ?
C9 C10 1.438(6) . ?
C10 C11 1.456(6) . ?
C11 C12 1.435(6) . ?
C11 C20 1.412(6) . ?
C12 C13 1.423(6) . ?
C12 C17 1.429(6) . ?
C13 H13 0.9299 . ?
C13 C14 1.366(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.401(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.368(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.415(7) . ?
C17 C18 1.426(7) . ?
C18 H18 0.9295 . ?
C18 C19 1.366(7) . ?
C19 H19 0.9299 . ?
C19 C20 1.409(6) . ?
C21 C22 1.411(6) . ?
C21 C30 1.401(6) . ?
C22 H22 0.9295 . ?
C22 C23 1.362(7) . ?
C23 H23 0.9309 . ?
C23 C24 1.413(7) . ?
C24 C25 1.413(7) . ?
C24 C29 1.426(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.363(8) . ?
C26 H26 0.9296 . ?
C26 C27 1.396(7) . ?
C27 H27 0.9307 . ?
C27 C28 1.371(7) . ?
C28 H28 0.9289 . ?
C28 C29 1.410(7) . ?
C29 C30 1.444(6) . ?
C30 C31 1.461(6) . ?
C31 C32 1.439(6) . ?
C31 C40 1.386(7) . ?
C32 C33 1.422(7) . ?
C32 C37 1.422(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.379(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.402(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.361(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.414(7) . ?
C37 C38 1.430(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.368(7) . ?
C39 H39 0.9302 . ?
C39 C40 1.408(6) . ?
C50 H50C 0.9700 . ?
C50 H50D 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.403(16) . ?
C50 C54 1.415(13) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.547(18) . ?
C52 H52C 0.9700 . ?
C52 H52D 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.523(9) . ?
C52 C54 1.616(13) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
O2 C41 1.427(13) . ?
O2 C44 1.52(2) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.57(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.49(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.45(4) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
O3 C45 1.438(8) . ?
O3 C48 1.415(7) . ?
C45 H45C 0.9700 . ?
C45 H45D 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.481(13) . ?
C45 C49 1.71(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.484(14) . ?
C47 H47C 0.9700 . ?
C47 H47D 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.470(11) . ?
C47 C49 1.36(3) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
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
Cu1 N1 C1 C2 -26.2(6) . . . . ?
Cu1 N1 C1 C10 150.5(3) . . . . ?
Cu1 N1 C20 C11 -145.8(3) . . . . ?
Cu1 N1 C20 C19 35.6(6) . . . . ?
Cu1 N2 C21 C22 -55.0(6) . . . . ?
Cu1 N2 C21 C30 127.5(4) . . . . ?
Cu1 N2 C40 C31 -131.9(3) . . . . ?
Cu1 N2 C40 C39 47.6(5) . . . . ?
Cu2 Cu1 N1 Cu2 -6.7(2) . . . 2_656 ?
Cu2 Cu1 N1 C1 101.3(3) . . . . ?
Cu2 Cu1 N1 C1 108.0(4) 2_656 . . . ?
Cu2 Cu1 N1 C20 -117.9(3) . . . . ?
Cu2 Cu1 N1 C20 -111.2(4) 2_656 . . . ?
Cu2 Cu1 N2 Cu2 2.2(2) 2_656 . . . ?
Cu2 Cu1 N2 C21 116.7(3) . . . . ?
Cu2 Cu1 N2 C21 118.9(3) 2_656 . . . ?
Cu2 Cu1 N2 C40 -117.4(4) . . . . ?
Cu2 Cu1 N2 C40 -115.3(3) 2_656 . . . ?
Cu2 O1 C50 C51 144.7(10) . . . . ?
Cu2 O1 C50 C54 -177.5(8) . . . . ?
Cu2 O1 C53 C52 -154.9(4) . . . . ?
Cu2 N1 C1 C2 69.6(5) 2_656 . . . ?
Cu2 N1 C1 C10 -113.7(3) 2_656 . . . ?
Cu2 N1 C20 C11 115.2(3) 2_656 . . . ?
Cu2 N1 C20 C19 -63.4(5) 2_656 . . . ?
Cu2 N2 C21 C22 49.1(6) . . . . ?
Cu2 N2 C21 C30 -128.4(3) . . . . ?
Cu2 N2 C40 C31 124.9(3) . . . . ?
Cu2 N2 C40 C39 -55.7(5) . . . . ?
O1 C50 C51 C52 27.9(14) . . . . ?
O1 C50 C54 C52 -28.4(12) . . . . ?
N1 C1 C2 C3 177.3(4) . . . . ?
N1 C1 C10 C9 171.9(4) . . . . ?
N1 C1 C10 C11 -4.8(5) . . . . ?
N2 C21 C22 C23 -177.0(5) . . . . ?
N2 C21 C30 C29 -173.7(4) . . . . ?
N2 C21 C30 C31 4.6(5) . . . . ?
C1 N1 C20 C11 -0.2(5) . . . . ?
C1 N1 C20 C19 -178.7(4) . . . . ?
C1 C2 C3 C4 6.1(7) . . . . ?
C1 C10 C11 C12 -170.4(5) . . . . ?
C1 C10 C11 C20 4.4(5) . . . . ?
C2 C1 C10 C9 -11.4(6) . . . . ?
C2 C1 C10 C11 172.0(4) . . . . ?
C2 C3 C4 C5 174.5(4) . . . . ?
C2 C3 C4 C9 -2.6(7) . . . . ?
C3 C4 C5 C6 -171.0(4) . . . . ?
C3 C4 C9 C8 167.7(4) . . . . ?
C3 C4 C9 C10 -7.9(6) . . . . ?
C4 C5 C6 C7 1.3(7) . . . . ?
C4 C9 C10 C1 14.3(6) . . . . ?
C4 C9 C10 C11 -170.4(5) . . . . ?
C5 C4 C9 C8 -9.4(6) . . . . ?
C5 C4 C9 C10 175.0(4) . . . . ?
C5 C6 C7 C8 -5.0(7) . . . . ?
C6 C7 C8 C9 1.3(7) . . . . ?
C7 C8 C9 C4 5.9(6) . . . . ?
C7 C8 C9 C10 -178.9(4) . . . . ?
C8 C9 C10 C1 -160.9(4) . . . . ?
C8 C9 C10 C11 14.5(8) . . . . ?
C9 C4 C5 C6 6.1(7) . . . . ?
C9 C10 C11 C12 13.9(9) . . . . ?
C9 C10 C11 C20 -171.3(5) . . . . ?
C10 C1 C2 C3 1.0(7) . . . . ?
C10 C11 C12 C13 6.6(9) . . . . ?
C10 C11 C12 C17 -176.7(5) . . . . ?
C10 C11 C20 N1 -2.7(5) . . . . ?
C10 C11 C20 C19 175.9(4) . . . . ?
C11 C12 C13 C14 -179.2(5) . . . . ?
C11 C12 C17 C16 178.2(5) . . . . ?
C11 C12 C17 C18 -4.6(7) . . . . ?
C12 C11 C20 N1 173.3(4) . . . . ?
C12 C11 C20 C19 -8.2(7) . . . . ?
C12 C13 C14 C15 -0.5(8) . . . . ?
C12 C17 C18 C19 -1.5(8) . . . . ?
C13 C12 C17 C16 -4.8(7) . . . . ?
C13 C12 C17 C18 172.4(5) . . . . ?
C13 C14 C15 C16 -2.3(8) . . . . ?
C14 C15 C16 C17 1.4(9) . . . . ?
C15 C16 C17 C12 2.2(8) . . . . ?
C15 C16 C17 C18 -175.0(5) . . . . ?
C16 C17 C18 C19 175.8(5) . . . . ?
C17 C12 C13 C14 4.1(7) . . . . ?
C17 C18 C19 C20 2.7(8) . . . . ?
C18 C19 C20 N1 -179.4(5) . . . . ?
C18 C19 C20 C11 2.2(7) . . . . ?
C20 N1 C1 C2 -173.5(4) . . . . ?
C20 N1 C1 C10 3.2(5) . . . . ?
C20 C11 C12 C13 -167.7(4) . . . . ?
C20 C11 C12 C17 9.0(6) . . . . ?
C21 N2 C40 C31 0.8(5) . . . . ?
C21 N2 C40 C39 -179.8(4) . . . . ?
C21 C22 C23 C24 -6.2(7) . . . . ?
C21 C30 C31 C32 173.1(5) . . . . ?
C21 C30 C31 C40 -3.9(5) . . . . ?
C22 C21 C30 C29 8.8(7) . . . . ?
C22 C21 C30 C31 -173.0(4) . . . . ?
C22 C23 C24 C25 -173.6(5) . . . . ?
C22 C23 C24 C29 2.9(8) . . . . ?
C23 C24 C25 C26 172.4(5) . . . . ?
C23 C24 C29 C28 -170.4(5) . . . . ?
C23 C24 C29 C30 6.3(7) . . . . ?
C24 C25 C26 C27 -0.3(9) . . . . ?
C24 C29 C30 C21 -11.6(6) . . . . ?
C24 C29 C30 C31 170.8(5) . . . . ?
C25 C24 C29 C28 6.2(7) . . . . ?
C25 C24 C29 C30 -177.2(4) . . . . ?
C25 C26 C27 C28 2.5(9) . . . . ?
C26 C27 C28 C29 -0.2(8) . . . . ?
C27 C28 C29 C24 -4.2(7) . . . . ?
C27 C28 C29 C30 179.4(5) . . . . ?
C28 C29 C30 C21 164.7(5) . . . . ?
C28 C29 C30 C31 -12.8(9) . . . . ?
C29 C24 C25 C26 -4.1(8) . . . . ?
C29 C30 C31 C32 -9.1(9) . . . . ?
C29 C30 C31 C40 173.8(5) . . . . ?
C30 C21 C22 C23 0.2(7) . . . . ?
C30 C31 C32 C33 -9.8(8) . . . . ?
C30 C31 C32 C37 173.0(5) . . . . ?
C30 C31 C40 N2 2.0(5) . . . . ?
C30 C31 C40 C39 -177.5(4) . . . . ?
C31 C32 C33 C34 175.7(5) . . . . ?
C31 C32 C37 C36 -172.9(5) . . . . ?
C31 C32 C37 C38 8.2(7) . . . . ?
C32 C31 C40 N2 -175.7(4) . . . . ?
C32 C31 C40 C39 4.8(7) . . . . ?
C32 C33 C34 C35 -0.4(8) . . . . ?
C32 C37 C38 C39 -0.1(7) . . . . ?
C33 C32 C37 C36 9.7(7) . . . . ?
C33 C32 C37 C38 -169.2(5) . . . . ?
C33 C34 C35 C36 5.4(9) . . . . ?
C34 C35 C36 C37 -2.6(9) . . . . ?
C35 C36 C37 C32 -5.2(8) . . . . ?
C35 C36 C37 C38 173.8(5) . . . . ?
C36 C37 C38 C39 -179.1(5) . . . . ?
C37 C32 C33 C34 -7.1(7) . . . . ?
C37 C38 C39 C40 -5.4(7) . . . . ?
C38 C39 C40 N2 -176.3(4) . . . . ?
C38 C39 C40 C31 3.1(7) . . . . ?
C40 N2 C21 C22 174.1(4) . . . . ?
C40 N2 C21 C30 -3.4(5) . . . . ?
C40 C31 C32 C33 167.0(4) . . . . ?
C40 C31 C32 C37 -10.2(6) . . . . ?
C50 O1 C53 C52 21.8(6) . . . . ?
C50 C51 C52 C53 -13.8(14) . . . . ?
C51 C52 C53 O1 -5.0(10) . . . . ?
C53 O1 C50 C51 -32.2(12) . . . . ?
C53 O1 C50 C54 5.7(10) . . . . ?
C53 C52 C54 C50 38.4(11) . . . . ?
C54 C52 C53 O1 -36.6(8) . . . . ?
O2 C41 C42 C43 32(3) . . . . ?
C41 O2 C44 C43 37.3(16) . . . . ?
C41 C42 C43 C44 -9(4) . . . . ?
C42 C43 C44 O2 -16(3) . . . . ?
C44 O2 C41 C42 -41.3(15) . . . . ?
O3 C45 C46 C47 24.9(13) . . . . ?
O3 C45 C49 C47 -32.0(19) . . . . ?
C45 O3 C48 C47 -20.9(8) . . . . ?
C45 C46 C47 C48 -36.4(13) . . . . ?
C46 C47 C48 O3 35.3(10) . . . . ?
C48 O3 C45 C46 -2.8(10) . . . . ?
C48 O3 C45 C49 31.9(13) . . . . ?
C48 C47 C49 C45 22(2) . . . . ?
C49 C47 C48 O3 -4(2) . . . . ?
