#------------------------------------------------------------------------------
#$Date: 2025-08-05 22:50:19 +0200 (Tue 05 de Aug de 2025) $
#$Revision: 301495 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/46/7134681.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_7134681
loop_
_publ_author_name
'Kieninger, Christoph'
'Wurst, Klaus'
'Leitner, Daniel'
'Peters, Luis P.'
'Dinu, Dennis F.'
'Wiedemair, Markus'
'Zaretzke, Marc-Kevin'
'Bröring, Martin'
'Hohloch, Stephan'
'Liedl, Klaus R.'
'Kräutler, Bernhard'
_publ_section_title
;
 Encasing the paramagnetic copper(II)-ion by the ring-contracted corrin
 ligand of vitamin B₁₂.
;
_journal_issue                   57
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10606
_journal_page_last               10609
_journal_paper_doi               10.1039/d5cc02129d
_journal_volume                  61
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_sum            'C49 H74 Cu N12 O10'
_chemical_formula_weight         1054.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-11-13 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.9200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0448(3)
_cell_length_b                   24.6484(12)
_cell_length_c                   15.2708(7)
_cell_measurement_reflns_used    9780
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      2.7
_cell_volume                     2641.9(2)
_computing_cell_refinement       'Bruker SAINT-V 8.34A'
_computing_data_collection       'Bruker Apex III'
_computing_data_reduction        'Bruker SAINT-V 8.34A'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL-XT-2014/4 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multi layered optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33821
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.677
_diffrn_source                   'Incoatec Microfocus'
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS-2014/5)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       prism
_exptl_crystal_F_000             1122
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Flack x determined using 4118 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(3)
_refine_ls_extinction_coef       0.0075(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         9307
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0414P)²+0.6782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0706
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                8876
_reflns_number_total             9307
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02129d2.cif
_cod_data_source_block           kr19_cu
_cod_depositor_comments          'Adding full bibliography for 7134681.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7134681
_shelx_shelxl_version_number     2014/7
_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   0.927
_shelx_estimated_absorpt_t_max   0.981
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Cu Cu 0.47080(4) 0.44561(2) 0.25544(2) 0.01687(10) Uani 1 1 d . . . . .
N1 N 0.2949(3) 0.50230(10) 0.22514(15) 0.0172(5) Uani 1 1 d . . . . .
N2 N 0.4687(3) 0.42523(9) 0.13340(16) 0.0174(5) Uani 1 1 d . . . . .
N3 N 0.6033(3) 0.38372(10) 0.30310(16) 0.0179(5) Uani 1 1 d . . . . .
N4 N 0.4804(3) 0.47960(9) 0.36951(15) 0.0156(5) Uani 1 1 d . . . . .
N23 N 0.1653(4) 0.71863(11) 0.26800(19) 0.0288(6) Uani 1 1 d . . . . .
H23A H 0.1256 0.7501 0.2464 0.035 Uiso 1 1 calc R U . . .
H23B H 0.1731 0.7131 0.3251 0.035 Uiso 1 1 calc R U . . .
N34 N -0.1931(6) 0.66322(13) 0.0099(2) 0.0505(9) Uani 1 1 d . . . . .
H34A H -0.1633 0.6800 -0.0379 0.061 Uiso 1 1 calc R U . . .
H34B H -0.2058 0.6818 0.0583 0.061 Uiso 1 1 calc R U . . .
N73 N 0.8083(4) 0.47807(13) -0.16804(19) 0.0351(7) Uani 1 1 d . . . . .
H73A H 0.8618 0.4700 -0.2164 0.042 Uiso 1 1 calc R U . . .
H73B H 0.8110 0.5116 -0.1484 0.042 Uiso 1 1 calc R U . . .
N84 N -0.0567(4) 0.27873(12) -0.0391(2) 0.0372(7) Uani 1 1 d . . . . .
H84A H -0.1275 0.2495 -0.0482 0.045 Uiso 1 1 calc R U . . .
H84B H -0.0532 0.3033 -0.0807 0.045 Uiso 1 1 calc R U . . .
N134 N 0.1318(4) 0.26007(12) 0.5496(2) 0.0304(7) Uani 1 1 d . . . . .
H13A H 0.0310 0.2397 0.5551 0.037 Uiso 1 1 calc R U . . .
H13B H 0.1442 0.2913 0.5774 0.037 Uiso 1 1 calc R U . . .
N183 N 0.0716(4) 0.62577(11) 0.54195(18) 0.0256(6) Uani 1 1 d . . . . .
H18A H -0.0303 0.6464 0.5414 0.031 Uiso 1 1 calc R U . . .
H18B H 0.0784 0.5957 0.5730 0.031 Uiso 1 1 calc R U . . .
O23 O 0.2058(4) 0.68445(9) 0.13413(15) 0.0318(5) Uani 1 1 d . . . . .
O34 O -0.2024(4) 0.58255(10) -0.05694(16) 0.0384(6) Uani 1 1 d . . . . .
O73 O 0.7175(5) 0.39289(12) -0.1504(2) 0.0681(11) Uani 1 1 d . . . . .
O84 O 0.0458(4) 0.25286(11) 0.09788(16) 0.0422(6) Uani 1 1 d . . . . .
O134 O 0.2535(3) 0.20014(10) 0.45878(17) 0.0321(6) Uani 1 1 d . . . . .
O174 O 0.1501(4) 0.36465(9) 0.64868(16) 0.0342(6) Uani 1 1 d . . . . .
O175 O 0.0650(3) 0.44580(11) 0.69624(12) 0.0278(4) Uani 1 1 d . . . . .
O183 O 0.2124(3) 0.68211(9) 0.45101(15) 0.0252(5) Uani 1 1 d . . . . .
C1 C 0.2124(4) 0.52952(11) 0.30036(18) 0.0160(6) Uani 1 1 d . . . . .
C1A C 0.0641(4) 0.49075(12) 0.3343(2) 0.0206(6) Uani 1 1 d . . . . .
H1A1 H 0.0071 0.5076 0.3840 0.031 Uiso 1 1 calc R U . . .
H1A2 H -0.0357 0.4833 0.2871 0.031 Uiso 1 1 calc R U . . .
H1A3 H 0.1263 0.4567 0.3535 0.031 Uiso 1 1 calc R U . . .
C2A C -0.0512(4) 0.60277(12) 0.2998(2) 0.0210(6) Uani 1 1 d . . . . .
H2A1 H -0.1478 0.5741 0.2979 0.032 Uiso 1 1 calc R U . . .
H2A2 H -0.0144 0.6126 0.3611 0.032 Uiso 1 1 calc R U . . .
H2A3 H -0.1034 0.6347 0.2679 0.032 Uiso 1 1 calc R U . . .
C2 C 0.1234(4) 0.58240(11) 0.25702(18) 0.0164(6) Uani 1 1 d . . . . .
C3 C 0.0819(4) 0.56523(12) 0.15809(19) 0.0172(6) Uani 1 1 d . . . . .
H3 H 0.1103 0.5965 0.1196 0.021 Uiso 1 1 calc R U . . .
C4 C 0.2300(4) 0.52133(11) 0.14980(19) 0.0166(6) Uani 1 1 d . . . . .
C5 C 0.2891(4) 0.50164(12) 0.06654(18) 0.0192(6) Uani 1 1 d . . . . .
C6 C 0.3913(4) 0.45481(12) 0.06103(18) 0.0177(6) Uani 1 1 d . . . . .
C7 C 0.4537(4) 0.42807(12) -0.02311(19) 0.0199(6) Uani 1 1 d . . . . .
C7A C 0.3090(5) 0.42888(13) -0.1042(2) 0.0270(7) Uani 1 1 d . . . . .
H7A1 H 0.3639 0.4109 -0.1534 0.041 Uiso 1 1 calc R U . . .
H7A2 H 0.1930 0.4098 -0.0909 0.041 Uiso 1 1 calc R U . . .
H7A3 H 0.2777 0.4665 -0.1203 0.041 Uiso 1 1 calc R U . . .
C8 C 0.5046(4) 0.36979(12) 0.01096(19) 0.0195(6) Uani 1 1 d . . . . .
H8 H 0.6221 0.3570 -0.0152 0.023 Uiso 1 1 calc R U . . .
C9 C 0.5487(4) 0.37906(12) 0.10784(19) 0.0189(6) Uani 1 1 d . . . . .
C10 C 0.6483(4) 0.34217(12) 0.1630(2) 0.0216(6) Uani 1 1 d . . . . .
H10 H 0.7060 0.3125 0.1357 0.026 Uiso 1 1 calc R U . . .
C11 C 0.6721(4) 0.34426(12) 0.2537(2) 0.0193(6) Uani 1 1 d . . . . .
C12B C 0.9975(5) 0.32344(16) 0.3189(2) 0.0336(8) Uani 1 1 d . . . . .
H12A H 1.0764 0.2980 0.3555 0.050 Uiso 1 1 calc R U . . .
H12B H 1.0440 0.3253 0.2603 0.050 Uiso 1 1 calc R U . . .
H12C H 1.0046 0.3595 0.3460 0.050 Uiso 1 1 calc R U . . .
C12 C 0.7890(4) 0.30371(12) 0.3109(2) 0.0218(7) Uani 1 1 d . . . . .
C12A C 0.7814(6) 0.24536(13) 0.2756(2) 0.0336(8) Uani 1 1 d . . . . .
H12D H 0.8598 0.2218 0.3158 0.050 Uiso 1 1 calc R U . . .
H12E H 0.6494 0.2325 0.2709 0.050 Uiso 1 1 calc R U . . .
H12F H 0.8304 0.2446 0.2174 0.050 Uiso 1 1 calc R U . . .
C13 C 0.7016(4) 0.31274(12) 0.3995(2) 0.0197(6) Uani 1 1 d . . . . .
H13 H 0.7997 0.3073 0.4501 0.024 Uiso 1 1 calc R U . . .
C14 C 0.6413(4) 0.37200(12) 0.39239(19) 0.0175(6) Uani 1 1 d . . . . .
C15 C 0.6206(4) 0.40724(12) 0.46061(19) 0.0171(6) Uani 1 1 d . . . . .
C16 C 0.5349(4) 0.46093(11) 0.44713(18) 0.0160(6) Uani 1 1 d . . . . .
C17 C 0.5003(4) 0.50232(12) 0.51903(18) 0.0166(6) Uani 1 1 d . . . . .
C17B C 0.6928(4) 0.52819(13) 0.5500(2) 0.0226(7) Uani 1 1 d . . . . .
H17A H 0.6746 0.5549 0.5961 0.034 Uiso 1 1 calc R U . . .
H17B H 0.7811 0.5000 0.5734 0.034 Uiso 1 1 calc R U . . .
H17C H 0.7456 0.5462 0.5004 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3605(4) 0.54396(11) 0.46818(18) 0.0165(6) Uani 1 1 d . . . . .
H18 H 0.2275 0.5329 0.4782 0.020 Uiso 1 1 calc R U . . .
C19 C 0.3883(4) 0.53367(11) 0.37040(18) 0.0149(6) Uani 1 1 d . . . . .
H19 H 0.4786 0.5614 0.3503 0.018 Uiso 1 1 calc R U . . .
C21 C 0.2793(4) 0.62723(11) 0.25919(19) 0.0179(6) Uani 1 1 d . . . . .
H21A H 0.3231 0.6351 0.3212 0.021 Uiso 1 1 calc R U . . .
H21B H 0.3898 0.6131 0.2303 0.021 Uiso 1 1 calc R U . . .
C22 C 0.2133(4) 0.67953(12) 0.2146(2) 0.0222(6) Uani 1 1 d . . . . .
C31 C -0.1167(4) 0.54209(12) 0.1273(2) 0.0228(7) Uani 1 1 d . . . . .
H31A H -0.1023 0.5160 0.0790 0.027 Uiso 1 1 calc R U . . .
H31B H -0.1652 0.5217 0.1767 0.027 Uiso 1 1 calc R U . . .
C32 C -0.2656(4) 0.58479(14) 0.0954(2) 0.0267(7) Uani 1 1 d . . . . .
H32A H -0.3928 0.5676 0.0875 0.032 Uiso 1 1 calc R U . . .
H32B H -0.2700 0.6136 0.1404 0.032 Uiso 1 1 calc R U . . .
C33 C -0.2189(5) 0.60999(13) 0.0092(2) 0.0274(7) Uani 1 1 d . . . . .
C51 C 0.2373(5) 0.53745(14) -0.0130(2) 0.0296(7) Uani 1 1 d . . . . .
H51A H 0.3298 0.5319 -0.0565 0.044 Uiso 1 1 calc R U . . .
H51B H 0.2393 0.5756 0.0053 0.044 Uiso 1 1 calc R U . . .
H51C H 0.1095 0.5280 -0.0389 0.044 Uiso 1 1 calc R U . . .
C71 C 0.6386(5) 0.45759(12) -0.0425(2) 0.0261(7) Uani 1 1 d . . . . .
H71A H 0.6119 0.4970 -0.0466 0.031 Uiso 1 1 calc R U . . .
H71B H 0.7346 0.4520 0.0079 0.031 Uiso 1 1 calc R U . . .
C72 C 0.7246(4) 0.44008(16) -0.1253(2) 0.0305(7) Uani 1 1 d . . . . .
C81 C 0.3478(4) 0.32638(13) -0.0033(2) 0.0233(7) Uani 1 1 d . . . . .
H81A H 0.4031 0.2908 0.0152 0.028 Uiso 1 1 calc R U . . .
H81B H 0.3087 0.3241 -0.0670 0.028 Uiso 1 1 calc R U . . .
C82 C 0.1681(5) 0.33577(13) 0.0456(2) 0.0266(7) Uani 1 1 d . . . . .
H82A H 0.2050 0.3436 0.1083 0.032 Uiso 1 1 calc R U . . .
H82B H 0.0962 0.3673 0.0199 0.032 Uiso 1 1 calc R U . . .
C83 C 0.0450(5) 0.28570(13) 0.0375(2) 0.0251(7) Uani 1 1 d . . . . .
C131 C 0.5270(4) 0.27565(12) 0.4085(2) 0.0212(6) Uani 1 1 d . . . . .
H13C H 0.4310 0.2833 0.3589 0.025 Uiso 1 1 calc R U . . .
H13D H 0.5678 0.2375 0.4031 0.025 Uiso 1 1 calc R U . . .
C132 C 0.4325(5) 0.28161(13) 0.4933(2) 0.0238(7) Uani 1 1 d . . . . .
H13E H 0.3886 0.3195 0.4986 0.029 Uiso 1 1 calc R U . . .
H13F H 0.5279 0.2743 0.5434 0.029 Uiso 1 1 calc R U . . .
C133 C 0.2643(5) 0.24385(13) 0.4995(2) 0.0227(7) Uani 1 1 d . . . . .
C151 C 0.6854(5) 0.38907(13) 0.5530(2) 0.0235(7) Uani 1 1 d . . . . .
H15A H 0.5746 0.3780 0.5832 0.035 Uiso 1 1 calc R U . . .
H15B H 0.7506 0.4191 0.5850 0.035 Uiso 1 1 calc R U . . .
H15C H 0.7731 0.3584 0.5504 0.035 Uiso 1 1 calc R U . . .
C171 C 0.4004(4) 0.47901(12) 0.59682(19) 0.0185(6) Uani 1 1 d . . . . .
H17D H 0.4941 0.4581 0.6352 0.022 Uiso 1 1 calc R U . . .
H17E H 0.3547 0.5094 0.6319 0.022 Uiso 1 1 calc R U . . .
C172 C 0.2313(4) 0.44213(15) 0.56757(17) 0.0221(6) Uani 1 1 d . . . . .
H17F H 0.1329 0.4639 0.5332 0.027 Uiso 1 1 calc R U . . .
H17G H 0.2748 0.4135 0.5285 0.027 Uiso 1 1 calc R U . . .
C173 C 0.1423(4) 0.41548(13) 0.6440(2) 0.0215(7) Uani 1 1 d . . . . .
C181 C 0.3894(4) 0.60271(12) 0.5026(2) 0.0206(7) Uani 1 1 d . . . . .
H18C H 0.4387 0.6008 0.5653 0.025 Uiso 1 1 calc R U . . .
H18D H 0.4896 0.6199 0.4703 0.025 Uiso 1 1 calc R U . . .
C182 C 0.2158(5) 0.64009(13) 0.4957(2) 0.0218(7) Uani 1 1 d . . . . .
O1 O 0.0692(4) 0.55687(11) 0.69525(19) 0.0368(6) Uani 1 1 d D . . . .
H1OA H 0.065(8) 0.5234(11) 0.697(4) 0.08(2) Uiso 1 1 d D . . . .
H1OB H 0.169(5) 0.565(2) 0.727(3) 0.062(16) Uiso 1 1 d D . . . .
O2 O -0.0297(4) 0.32585(10) 0.78365(19) 0.0382(6) Uani 1 1 d D . . . .
H2OB H -0.105(5) 0.3483(15) 0.800(3) 0.046(13) Uiso 1 1 d D . . . .
H2OA H 0.006(7) 0.337(2) 0.737(2) 0.063(16) Uiso 1 1 d D . . . .
N5 N 0.4454(8) 0.6001(2) 0.7606(4) 0.0933(18) Uani 1 1 d . . . . .
C23 C 0.5836(8) 0.6249(2) 0.7596(3) 0.0571(12) Uani 1 1 d . . . . .
C24 C 0.7564(7) 0.6560(2) 0.7558(3) 0.0590(12) Uani 1 1 d . . . . .
H24A H 0.8661 0.6338 0.7771 0.089 Uiso 1 1 calc R U . . .
H24B H 0.7509 0.6884 0.7928 0.089 Uiso 1 1 calc R U . . .
H24C H 0.7696 0.6670 0.6950 0.089 Uiso 1 1 calc R U . . .
N6 N 0.3014(6) 0.21266(17) 0.8127(3) 0.0699(12) Uani 1 1 d . . . . .
C25 C 0.3762(6) 0.24957(17) 0.7883(3) 0.0436(10) Uani 1 1 d . . . . .
C26 C 0.4704(5) 0.29768(17) 0.7590(3) 0.0386(10) Uani 1 1 d . . . . .
H26A H 0.3750 0.3254 0.7416 0.058 Uiso 1 1 calc R U . . .
H26B H 0.5416 0.2885 0.7086 0.058 Uiso 1 1 calc R U . . .
H26C H 0.5585 0.3116 0.8069 0.058 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu N3 166.69(10) . . ?
N1 Cu N4 82.65(10) . . ?
N3 Cu N4 91.42(10) . . ?
N1 Cu N2 90.31(10) . . ?
N3 Cu N2 97.10(10) . . ?
N4 Cu N2 169.22(10) . . ?
C4 N1 C1 113.1(2) . . ?
C4 N1 Cu 131.3(2) . . ?
C1 N1 Cu 115.65(17) . . ?
C9 N2 C6 111.0(2) . . ?
C9 N2 Cu 122.2(2) . . ?
C6 N2 Cu 126.81(19) . . ?
C11 N3 C14 110.5(2) . . ?
C11 N3 Cu 123.6(2) . . ?
C14 N3 Cu 125.91(19) . . ?
C16 N4 C19 113.9(2) . . ?
C16 N4 Cu 130.93(19) . . ?
C19 N4 Cu 114.66(17) . . ?
C22 N23 H23A 120.0 . . ?
C22 N23 H23B 120.0 . . ?
H23A N23 H23B 120.0 . . ?
C33 N34 H34A 120.0 . . ?
C33 N34 H34B 120.0 . . ?
H34A N34 H34B 120.0 . . ?
C72 N73 H73A 120.0 . . ?
C72 N73 H73B 120.0 . . ?
H73A N73 H73B 120.0 . . ?
C83 N84 H84A 120.0 . . ?
C83 N84 H84B 120.0 . . ?
H84A N84 H84B 120.0 . . ?
C133 N134 H13A 120.0 . . ?
C133 N134 H13B 120.0 . . ?
H13A N134 H13B 120.0 . . ?
C182 N183 H18A 120.0 . . ?
C182 N183 H18B 120.0 . . ?
H18A N183 H18B 120.0 . . ?
N1 C1 C1A 107.5(2) . . ?
N1 C1 C2 102.5(2) . . ?
C1A C1 C2 113.6(2) . . ?
N1 C1 C19 102.6(2) . . ?
C1A C1 C19 109.3(2) . . ?
C2 C1 C19 119.8(2) . . ?
C1 C1A H1A1 109.5 . . ?
C1 C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C1 C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C2 C2A H2A1 109.5 . . ?
C2 C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C2 C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C2A C2 C21 110.5(2) . . ?
C2A C2 C1 113.6(2) . . ?
C21 C2 C1 109.0(2) . . ?
C2A C2 C3 114.2(2) . . ?
C21 C2 C3 106.5(2) . . ?
C1 C2 C3 102.5(2) . . ?
C4 C3 C31 108.8(2) . . ?
C4 C3 C2 101.5(2) . . ?
C31 C3 C2 118.7(2) . . ?
C4 C3 H3 109.1 . . ?
C31 C3 H3 109.1 . . ?
C2 C3 H3 109.1 . . ?
N1 C4 C5 123.5(3) . . ?
N1 C4 C3 112.3(2) . . ?
C5 C4 C3 124.2(3) . . ?
C6 C5 C4 121.8(3) . . ?
C6 C5 C51 122.2(3) . . ?
C4 C5 C51 115.9(3) . . ?
C5 C6 N2 124.4(3) . . ?
C5 C6 C7 127.0(3) . . ?
N2 C6 C7 108.5(2) . . ?
C7A C7 C6 116.7(3) . . ?
C7A C7 C71 110.6(3) . . ?
C6 C7 C71 105.3(2) . . ?
C7A C7 C8 113.5(2) . . ?
C6 C7 C8 100.9(2) . . ?
C71 C7 C8 109.0(2) . . ?
C7 C7A H7A1 109.5 . . ?
C7 C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C7 C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C9 C8 C81 109.3(2) . . ?
C9 C8 C7 102.2(2) . . ?
C81 C8 C7 116.8(3) . . ?
C9 C8 H8 109.4 . . ?
C81 C8 H8 109.4 . . ?
C7 C8 H8 109.4 . . ?
N2 C9 C10 125.5(3) . . ?
N2 C9 C8 111.0(3) . . ?
C10 C9 C8 123.3(3) . . ?
C11 C10 C9 126.5(3) . . ?
C11 C10 H10 116.7 . . ?
C9 C10 H10 116.7 . . ?
N3 C11 C10 124.8(3) . . ?
N3 C11 C12 110.8(3) . . ?
C10 C11 C12 124.3(3) . . ?
C12 C12B H12A 109.5 . . ?
C12 C12B H12B 109.5 . . ?
H12A C12B H12B 109.5 . . ?
C12 C12B H12C 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C11 C12 C12A 114.3(3) . . ?
C11 C12 C12B 107.6(2) . . ?
C12A C12 C12B 109.1(3) . . ?
C11 C12 C13 99.9(2) . . ?
C12A C12 C13 115.9(2) . . ?
C12B C12 C13 109.4(3) . . ?
C12 C12A H12D 109.5 . . ?
C12 C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C12 C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C14 C13 C131 110.7(2) . . ?
C14 C13 C12 101.8(2) . . ?
C131 C13 C12 111.8(3) . . ?
C14 C13 H13 110.7 . . ?
C131 C13 H13 110.7 . . ?
C12 C13 H13 110.7 . . ?
C15 C14 N3 125.8(3) . . ?
C15 C14 C13 126.8(3) . . ?
N3 C14 C13 107.3(2) . . ?
C14 C15 C16 122.4(3) . . ?
C14 C15 C151 118.5(3) . . ?
C16 C15 C151 119.2(3) . . ?
N4 C16 C15 122.4(3) . . ?
N4 C16 C17 111.4(2) . . ?
C15 C16 C17 126.2(2) . . ?
C16 C17 C17B 107.8(2) . . ?
C16 C17 C171 114.5(2) . . ?
C17B C17 C171 111.5(2) . . ?
C16 C17 C18 102.2(2) . . ?
C17B C17 C18 112.2(2) . . ?
C171 C17 C18 108.3(2) . . ?
C17 C17B H17A 109.5 . . ?
C17 C17B H17B 109.5 . . ?
H17A C17B H17B 109.5 . . ?
C17 C17B H17C 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C19 C18 C181 117.3(2) . . ?
C19 C18 C17 104.1(2) . . ?
C181 C18 C17 112.5(2) . . ?
C19 C18 H18 107.5 . . ?
C181 C18 H18 107.5 . . ?
C17 C18 H18 107.5 . . ?
N4 C19 C18 104.4(2) . . ?
N4 C19 C1 104.8(2) . . ?
C18 C19 C1 120.8(2) . . ?
N4 C19 H19 108.7 . . ?
C18 C19 H19 108.7 . . ?
C1 C19 H19 108.7 . . ?
C22 C21 C2 114.0(2) . . ?
C22 C21 H21A 108.8 . . ?
C2 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C2 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
O23 C22 N23 123.5(3) . . ?
O23 C22 C21 121.2(3) . . ?
N23 C22 C21 115.3(3) . . ?
C32 C31 C3 114.8(2) . . ?
C32 C31 H31A 108.6 . . ?
C3 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
C3 C31 H31B 108.6 . . ?
H31A C31 H31B 107.5 . . ?
C33 C32 C31 111.3(3) . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
O34 C33 N34 122.0(4) . . ?
O34 C33 C32 122.0(3) . . ?
N34 C33 C32 116.0(3) . . ?
C5 C51 H51A 109.5 . . ?
C5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C72 C71 C7 115.6(3) . . ?
C72 C71 H71A 108.4 . . ?
C7 C71 H71A 108.4 . . ?
C72 C71 H71B 108.4 . . ?
C7 C71 H71B 108.4 . . ?
H71A C71 H71B 107.4 . . ?
O73 C72 N73 122.1(3) . . ?
O73 C72 C71 121.6(3) . . ?
N73 C72 C71 116.3(3) . . ?
C8 C81 C82 115.9(3) . . ?
C8 C81 H81A 108.3 . . ?
C82 C81 H81A 108.3 . . ?
C8 C81 H81B 108.3 . . ?
C82 C81 H81B 108.3 . . ?
H81A C81 H81B 107.4 . . ?
C83 C82 C81 109.1(3) . . ?
C83 C82 H82A 109.9 . . ?
C81 C82 H82A 109.9 . . ?
C83 C82 H82B 109.9 . . ?
C81 C82 H82B 109.9 . . ?
H82A C82 H82B 108.3 . . ?
O84 C83 N84 122.9(3) . . ?
O84 C83 C82 120.9(3) . . ?
N84 C83 C82 116.2(3) . . ?
C132 C131 C13 115.5(3) . . ?
C132 C131 H13C 108.4 . . ?
C13 C131 H13C 108.4 . . ?
C132 C131 H13D 108.4 . . ?
C13 C131 H13D 108.4 . . ?
H13C C131 H13D 107.5 . . ?
C131 C132 C133 113.4(3) . . ?
C131 C132 H13E 108.9 . . ?
C133 C132 H13E 108.9 . . ?
C131 C132 H13F 108.9 . . ?
C133 C132 H13F 108.9 . . ?
H13E C132 H13F 107.7 . . ?
O134 C133 N134 122.5(3) . . ?
O134 C133 C132 121.1(3) . . ?
N134 C133 C132 116.5(3) . . ?
C15 C151 H15A 109.5 . . ?
C15 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C15 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C172 C171 C17 113.0(2) . . ?
C172 C171 H17D 109.0 . . ?
C17 C171 H17D 109.0 . . ?
C172 C171 H17E 109.0 . . ?
C17 C171 H17E 109.0 . . ?
H17D C171 H17E 107.8 . . ?
C173 C172 C171 113.2(2) . . ?
C173 C172 H17F 108.9 . . ?
C171 C172 H17F 108.9 . . ?
C173 C172 H17G 108.9 . . ?
C171 C172 H17G 108.9 . . ?
H17F C172 H17G 107.8 . . ?
O175 C173 O174 125.3(3) . . ?
O175 C173 C172 117.5(3) . . ?
O174 C173 C172 117.1(3) . . ?
C182 C181 C18 117.3(3) . . ?
C182 C181 H18C 108.0 . . ?
C18 C181 H18C 108.0 . . ?
C182 C181 H18D 108.0 . . ?
C18 C181 H18D 108.0 . . ?
H18C C181 H18D 107.2 . . ?
O183 C182 N183 122.2(3) . . ?
O183 C182 C181 121.4(3) . . ?
N183 C182 C181 116.4(3) . . ?
H1OA O1 H1OB 104(5) . . ?
H2OB O2 H2OA 107(5) . . ?
N5 C23 C24 178.6(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C25 C26 178.4(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
Cu N1 1.898(2) . ?
Cu N3 1.900(2) . ?
Cu N4 1.929(2) . ?
Cu N2 1.929(2) . ?
N1 C4 1.289(4) . ?
N1 C1 1.491(4) . ?
N2 C9 1.343(4) . ?
N2 C6 1.395(4) . ?
N3 C11 1.346(4) . ?
N3 C14 1.397(4) . ?
N4 C16 1.298(4) . ?
N4 C19 1.483(4) . ?
N23 C22 1.325(4) . ?
N23 H23A 0.8800 . ?
N23 H23B 0.8800 . ?
N34 C33 1.324(5) . ?
N34 H34A 0.8800 . ?
N34 H34B 0.8800 . ?
N73 C72 1.310(5) . ?
N73 H73A 0.8800 . ?
N73 H73B 0.8800 . ?
N84 C83 1.329(4) . ?
N84 H84A 0.8800 . ?
N84 H84B 0.8800 . ?
N134 C133 1.318(4) . ?
N134 H13A 0.8800 . ?
N134 H13B 0.8800 . ?
N183 C182 1.334(4) . ?
N183 H18A 0.8800 . ?
N183 H18B 0.8800 . ?
O23 C22 1.231(4) . ?
O34 C33 1.229(4) . ?
O73 C72 1.224(5) . ?
O84 C83 1.227(4) . ?
O134 C133 1.243(4) . ?
O174 C173 1.256(4) . ?
O175 C173 1.252(4) . ?
O183 C182 1.239(4) . ?
C1 C1A 1.539(4) . ?
C1 C2 1.568(4) . ?
C1 C19 1.569(4) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C2A C2 1.526(4) . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C2 C21 1.557(4) . ?
C2 C3 1.572(4) . ?
C3 C4 1.516(4) . ?
C3 C31 1.546(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.455(4) . ?
C5 C6 1.367(4) . ?
C5 C51 1.520(4) . ?
C6 C7 1.541(4) . ?
C7 C7A 1.536(4) . ?
C7 C71 1.543(4) . ?
C7 C8 1.559(4) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8 C9 1.503(4) . ?
C8 C81 1.540(4) . ?
C8 H8 1.0000 . ?
C9 C10 1.389(4) . ?
C10 C11 1.381(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.523(4) . ?
C12B C12 1.543(5) . ?
C12B H12A 0.9800 . ?
C12B H12B 0.9800 . ?
C12B H12C 0.9800 . ?
C12 C12A 1.536(4) . ?
C12 C13 1.550(4) . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13 C14 1.522(4) . ?
C13 C131 1.548(4) . ?
C13 H13 1.0000 . ?
C14 C15 1.374(4) . ?
C15 C16 1.462(4) . ?
C15 C151 1.512(4) . ?
C16 C17 1.534(4) . ?
C17 C17B 1.537(4) . ?
C17 C171 1.543(4) . ?
C17 C18 1.579(4) . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C18 C19 1.543(4) . ?
C18 C181 1.548(4) . ?
C18 H18 1.0000 . ?
C19 H19 1.0000 . ?
C21 C22 1.513(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C31 C32 1.536(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.517(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C71 C72 1.511(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C81 C82 1.541(4) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.507(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C131 C132 1.513(4) . ?
C131 H13C 0.9900 . ?
C131 H13D 0.9900 . ?
C132 C133 1.516(4) . ?
C132 H13E 0.9900 . ?
C132 H13F 0.9900 . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C171 C172 1.534(4) . ?
C171 H17D 0.9900 . ?
C171 H17E 0.9900 . ?
C172 C173 1.520(4) . ?
C172 H17F 0.9900 . ?
C172 H17G 0.9900 . ?
C181 C182 1.528(4) . ?
C181 H18C 0.9900 . ?
C181 H18D 0.9900 . ?
O1 H1OA 0.83(3) . ?
O1 H1OB 0.84(3) . ?
O2 H2OB 0.82(3) . ?
O2 H2OA 0.82(3) . ?
N5 C23 1.151(7) . ?
C23 C24 1.444(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N6 C25 1.131(6) . ?
C25 C26 1.448(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N23 H23A O2 0.88 2.02 2.896(4) 171.0 2_556
N23 H23B O183 0.88 2.07 2.928(4) 166.5 .
N34 H34A O84 0.88 2.21 2.994(4) 148.2 2
N34 H34B N6 0.88 2.27 3.123(6) 164.3 2_556
N73 H73A O175 0.88 2.12 2.974(4) 161.9 1_654
N73 H73B O34 0.88 2.24 3.088(4) 160.7 1_655
N84 H84A O23 0.88 2.12 2.889(4) 146.3 2_545
N84 H84B O2 0.88 2.16 2.966(4) 151.3 1_554
N134 H13A O183 0.88 2.22 3.093(4) 170.8 2_546
N134 H13B O174 0.88 2.11 2.987(4) 174.8 .
N183 H18A O134 0.88 2.06 2.933(4) 175.3 2_556
N183 H18B O1 0.88 2.10 2.893(4) 149.0 .
C3 H3 O23 1.00 2.28 3.096(4) 138.6 .
C8 H8 O73 1.00 2.40 3.047(4) 122.0 .
O1 H1OA O175 0.83(3) 1.91(3) 2.738(4) 177(6) .
O1 H1OB N5 0.84(3) 2.15(3) 2.950(6) 157(5) .
O2 H2OB O73 0.82(3) 1.87(3) 2.688(4) 173(4) 1_456
O2 H2OA O174 0.82(3) 1.88(3) 2.686(3) 165(5) .
C26 H26A O174 0.98 2.25 3.162(5) 154.1 .
C26 H26C O73 0.98 2.36 3.169(5) 139.4 1_556
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
N3 Cu N1 C4 -132.5(4) . . . . ?
N4 Cu N1 C4 163.4(3) . . . . ?
N2 Cu N1 C4 -8.4(3) . . . . ?
N3 Cu N1 C1 46.1(5) . . . . ?
N4 Cu N1 C1 -18.00(19) . . . . ?
N2 Cu N1 C1 170.19(19) . . . . ?
C4 N1 C1 C1A 103.8(3) . . . . ?
Cu N1 C1 C1A -75.1(2) . . . . ?
C4 N1 C1 C2 -16.2(3) . . . . ?
Cu N1 C1 C2 164.96(17) . . . . ?
C4 N1 C1 C19 -141.0(2) . . . . ?
Cu N1 C1 C19 40.1(2) . . . . ?
N1 C1 C2 C2A 149.8(2) . . . . ?
C1A C1 C2 C2A 34.1(3) . . . . ?
C19 C1 C2 C2A -97.6(3) . . . . ?
N1 C1 C2 C21 -86.5(3) . . . . ?
C1A C1 C2 C21 157.8(2) . . . . ?
C19 C1 C2 C21 26.1(3) . . . . ?
N1 C1 C2 C3 26.1(3) . . . . ?
C1A C1 C2 C3 -89.6(3) . . . . ?
C19 C1 C2 C3 138.7(2) . . . . ?
C2A C2 C3 C4 -150.0(2) . . . . ?
C21 C2 C3 C4 87.7(2) . . . . ?
C1 C2 C3 C4 -26.7(3) . . . . ?
C2A C2 C3 C31 -30.9(4) . . . . ?
C21 C2 C3 C31 -153.2(2) . . . . ?
C1 C2 C3 C31 92.4(3) . . . . ?
C1 N1 C4 C5 179.7(3) . . . . ?
Cu N1 C4 C5 -1.6(4) . . . . ?
C1 N1 C4 C3 -1.8(3) . . . . ?
Cu N1 C4 C3 176.8(2) . . . . ?
C31 C3 C4 N1 -107.1(3) . . . . ?
C2 C3 C4 N1 18.9(3) . . . . ?
C31 C3 C4 C5 71.4(3) . . . . ?
C2 C3 C4 C5 -162.7(3) . . . . ?
N1 C4 C5 C6 12.4(5) . . . . ?
C3 C4 C5 C6 -165.9(3) . . . . ?
N1 C4 C5 C51 -165.2(3) . . . . ?
C3 C4 C5 C51 16.5(4) . . . . ?
C4 C5 C6 N2 -8.3(5) . . . . ?
C51 C5 C6 N2 169.2(3) . . . . ?
C4 C5 C6 C7 176.6(3) . . . . ?
C51 C5 C6 C7 -5.9(5) . . . . ?
C9 N2 C6 C5 175.3(3) . . . . ?
Cu N2 C6 C5 -5.8(4) . . . . ?
C9 N2 C6 C7 -8.9(3) . . . . ?
Cu N2 C6 C7 170.02(18) . . . . ?
C5 C6 C7 C7A -39.7(4) . . . . ?
N2 C6 C7 C7A 144.6(3) . . . . ?
C5 C6 C7 C71 83.5(4) . . . . ?
N2 C6 C7 C71 -92.2(3) . . . . ?
C5 C6 C7 C8 -163.2(3) . . . . ?
N2 C6 C7 C8 21.1(3) . . . . ?
C7A C7 C8 C9 -149.8(2) . . . . ?
C6 C7 C8 C9 -24.1(3) . . . . ?
C71 C7 C8 C9 86.4(3) . . . . ?
C7A C7 C8 C81 -30.7(4) . . . . ?
C6 C7 C8 C81 95.0(3) . . . . ?
C71 C7 C8 C81 -154.4(2) . . . . ?
C6 N2 C9 C10 175.8(3) . . . . ?
Cu N2 C9 C10 -3.2(4) . . . . ?
C6 N2 C9 C8 -8.4(3) . . . . ?
Cu N2 C9 C8 172.63(18) . . . . ?
C81 C8 C9 N2 -103.0(3) . . . . ?
C7 C8 C9 N2 21.4(3) . . . . ?
C81 C8 C9 C10 73.0(4) . . . . ?
C7 C8 C9 C10 -162.7(3) . . . . ?
N2 C9 C10 C11 4.7(5) . . . . ?
C8 C9 C10 C11 -170.6(3) . . . . ?
C14 N3 C11 C10 176.1(3) . . . . ?
Cu N3 C11 C10 -3.1(4) . . . . ?
C14 N3 C11 C12 -6.9(3) . . . . ?
Cu N3 C11 C12 173.84(19) . . . . ?
C9 C10 C11 N3 -1.2(5) . . . . ?
C9 C10 C11 C12 -177.7(3) . . . . ?
N3 C11 C12 C12A 148.2(3) . . . . ?
C10 C11 C12 C12A -34.8(4) . . . . ?
N3 C11 C12 C12B -90.4(3) . . . . ?
C10 C11 C12 C12B 86.6(4) . . . . ?
N3 C11 C12 C13 23.8(3) . . . . ?
C10 C11 C12 C13 -159.3(3) . . . . ?
C11 C12 C13 C14 -29.4(3) . . . . ?
C12A C12 C13 C14 -152.8(3) . . . . ?
C12B C12 C13 C14 83.3(3) . . . . ?
C11 C12 C13 C131 88.8(3) . . . . ?
C12A C12 C13 C131 -34.6(4) . . . . ?
C12B C12 C13 C131 -158.4(2) . . . . ?
C11 N3 C14 C15 168.3(3) . . . . ?
Cu N3 C14 C15 -12.5(4) . . . . ?
C11 N3 C14 C13 -13.9(3) . . . . ?
Cu N3 C14 C13 165.30(19) . . . . ?
C131 C13 C14 C15 86.7(4) . . . . ?
C12 C13 C14 C15 -154.4(3) . . . . ?
C131 C13 C14 N3 -91.1(3) . . . . ?
C12 C13 C14 N3 27.9(3) . . . . ?
N3 C14 C15 C16 6.7(4) . . . . ?
C13 C14 C15 C16 -170.6(3) . . . . ?
N3 C14 C15 C151 -174.6(3) . . . . ?
C13 C14 C15 C151 8.1(4) . . . . ?
C19 N4 C16 C15 177.1(2) . . . . ?
Cu N4 C16 C15 5.7(4) . . . . ?
C19 N4 C16 C17 -3.9(3) . . . . ?
Cu N4 C16 C17 -175.25(18) . . . . ?
C14 C15 C16 N4 -3.0(4) . . . . ?
C151 C15 C16 N4 178.3(3) . . . . ?
C14 C15 C16 C17 178.1(3) . . . . ?
C151 C15 C16 C17 -0.6(4) . . . . ?
N4 C16 C17 C17B -103.5(3) . . . . ?
C15 C16 C17 C17B 75.5(3) . . . . ?
N4 C16 C17 C171 131.8(3) . . . . ?
C15 C16 C17 C171 -49.2(4) . . . . ?
N4 C16 C17 C18 15.0(3) . . . . ?
C15 C16 C17 C18 -166.0(3) . . . . ?
C16 C17 C18 C19 -19.4(3) . . . . ?
C17B C17 C18 C19 95.9(3) . . . . ?
C171 C17 C18 C19 -140.6(2) . . . . ?
C16 C17 C18 C181 -147.4(2) . . . . ?
C17B C17 C18 C181 -32.1(3) . . . . ?
C171 C17 C18 C181 91.4(3) . . . . ?
C16 N4 C19 C18 -9.4(3) . . . . ?
Cu N4 C19 C18 163.45(17) . . . . ?
C16 N4 C19 C1 -137.3(2) . . . . ?
Cu N4 C19 C1 35.5(3) . . . . ?
C181 C18 C19 N4 142.7(2) . . . . ?
C17 C18 C19 N4 17.7(3) . . . . ?
C181 C18 C19 C1 -99.9(3) . . . . ?
C17 C18 C19 C1 135.1(2) . . . . ?
N1 C1 C19 N4 -45.0(3) . . . . ?
C1A C1 C19 N4 68.9(3) . . . . ?
C2 C1 C19 N4 -157.6(2) . . . . ?
N1 C1 C19 C18 -162.2(2) . . . . ?
C1A C1 C19 C18 -48.3(3) . . . . ?
C2 C1 C19 C18 85.2(3) . . . . ?
C2A C2 C21 C22 -57.6(3) . . . . ?
C1 C2 C21 C22 176.8(2) . . . . ?
C3 C2 C21 C22 66.9(3) . . . . ?
C2 C21 C22 O23 -80.3(4) . . . . ?
C2 C21 C22 N23 99.7(3) . . . . ?
C4 C3 C31 C32 -155.8(3) . . . . ?
C2 C3 C31 C32 88.9(3) . . . . ?
C3 C31 C32 C33 69.4(3) . . . . ?
C31 C32 C33 O34 58.0(4) . . . . ?
C31 C32 C33 N34 -120.7(3) . . . . ?
C7A C7 C71 C72 -50.5(4) . . . . ?
C6 C7 C71 C72 -177.4(3) . . . . ?
C8 C7 C71 C72 75.0(3) . . . . ?
C7 C71 C72 O73 -35.3(5) . . . . ?
C7 C71 C72 N73 145.3(3) . . . . ?
C9 C8 C81 C82 51.0(4) . . . . ?
C7 C8 C81 C82 -64.3(4) . . . . ?
C8 C81 C82 C83 -170.4(3) . . . . ?
C81 C82 C83 O84 100.4(4) . . . . ?
C81 C82 C83 N84 -77.3(4) . . . . ?
C14 C13 C131 C132 -67.4(3) . . . . ?
C12 C13 C131 C132 179.9(3) . . . . ?
C13 C131 C132 C133 -179.1(3) . . . . ?
C131 C132 C133 O134 26.4(4) . . . . ?
C131 C132 C133 N134 -153.3(3) . . . . ?
C16 C17 C171 C172 -44.5(3) . . . . ?
C17B C17 C171 C172 -167.3(3) . . . . ?
C18 C17 C171 C172 68.8(3) . . . . ?
C17 C171 C172 C173 175.4(3) . . . . ?
C171 C172 C173 O175 64.4(4) . . . . ?
C171 C172 C173 O174 -116.6(3) . . . . ?
C19 C18 C181 C182 89.1(3) . . . . ?
C17 C18 C181 C182 -150.2(3) . . . . ?
C18 C181 C182 O183 -118.3(3) . . . . ?
C18 C181 C182 N183 63.4(4) . . . . ?
