#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:50:25 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281350 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/82/1568276.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_1568276
loop_
_publ_author_name
'Bower, Jamey K.'
'Reese, Maxwell S.'
'Mazin, Ilia M.'
'Zarnitsa, Lina M.'
'Cypcar, Andrew D.'
'Moore, Curtis E.'
'Sokolov, Alexander Yu'
'Zhang, Shiyu'
_publ_section_title
;
 C(sp³)-H cyanation by a formal copper(iii) cyanide complex.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1301
_journal_page_last               1307
_journal_paper_doi               10.1039/d2sc06573h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C32 H37 Cu N4 O2, C16 H36 N, 2(C4 H8 O)'
_chemical_formula_sum            'C56 H89 Cu N5 O4'
_chemical_formula_weight         959.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2b9f8c
_audit_creation_date             2022-02-17
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6440)
;
_audit_update_record
;
2022-02-22 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.477(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2900(6)
_cell_length_b                   26.6421(15)
_cell_length_c                   20.4572(12)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      23.375
_cell_measurement_theta_min      2.159
_cell_volume                     5496.1(6)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            120736
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.447
_diffrn_reflns_theta_min         1.529
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              fine-focus
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  0.2590
_exptl_absorpt_correction_T_min  0.2170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0596 before and 0.0539 after correction.
The Ratio of minimum to maximum transmission is 0.8378.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Purple
_exptl_crystal_colour_primary    Purple
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.635
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.139
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         10138
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0379
_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)+(0.0450P)²+3.0089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0987
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7882
_reflns_number_total             10138
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06573h2.cif
_cod_data_source_block           Zhang_JKB301
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1568276--1568277.cif.
;
_cod_database_code               1568276
_shelx_shelxl_version_number     2019/1
_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_max   0.941
_shelx_estimated_absorpt_t_min   0.766
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6SB-C5SB = C5S-C6S
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C27) = Uanis(C27B)
Uanis(C29B) = Uanis(C29)
Uanis(C7SB) = Uanis(C7S)
4. Rigid body (RIGU) restrains
 O2S, C5S, C6S, C7S, C8S, O2SB, C5SB, C6SB, C7SB, C8SB
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C27, C28, C29, C27B, C28B, C29B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(O2SB)=Sof(C5SB)=Sof(H5SC)=Sof(H5SD)=Sof(C6SB)=Sof(H6SC)=Sof(H6SD)=
 Sof(C7SB)=Sof(H7SC)=Sof(H7SD)=Sof(C8SB)=Sof(H8SC)=Sof(H8SD)=1-FVAR(1)
 Sof(O2S)=Sof(C5S)=Sof(H5SA)=Sof(H5SB)=Sof(C6S)=Sof(H6SA)=Sof(H6SB)=Sof(C7S)=
 Sof(H7SA)=Sof(H7SB)=Sof(C8S)=Sof(H8SA)=Sof(H8SB)=FVAR(1)
 Sof(C27B)=Sof(H27B)=Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29B)=
 Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(2)
 Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=Sof(H29C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C30(H30), C27(H27), C27B(H27B)
6.b Secondary CH2 refined with riding coordinates:
 C1C(H1CA,H1CB), C2C(H2CA,H2CB), C3C(H3CA,H3CB), C5C(H5CA,H5CB), C6C(H6CA,
 H6CB), C7C(H7CA,H7CB), C9C(H9CA,H9CB), C10C(H10A,H10B), C11C(H11A,H11B),
 C13C(H13A,H13B), C14C(H14A,H14B), C15C(H15A,H15B), C1S(H1SA,H1SB), C2S(H2SA,
 H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C5S(H5SA,H5SB), C6S(H6SA,H6SB),
 C7S(H7SA,H7SB), C8S(H8SA,H8SB), C5SB(H5SC,H5SD), C6SB(H6SC,H6SD), C7SB(H7SC,
 H7SD), C8SB(H8SC,H8SD)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C23(H23), C24(H24),
 C25(H25)
6.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C28B(H28D,H28E,H28F), C29B(H29D,H29E,H29F), C4C(H4CA,H4CB,H4CC),
 C8C(H8CA,H8CB,H8CC), C12C(H12A,H12B,H12C), C16C(H16D,H16E,H16F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.32228(2) 0.38749(2) 0.28614(2) 0.01669(8) Uani 1 1 d . . . . .
O1 O 0.25313(14) 0.24363(5) 0.33941(8) 0.0272(3) Uani 1 1 d . . . . .
O2 O 0.00530(13) 0.48190(5) 0.24134(8) 0.0273(3) Uani 1 1 d . . . . .
N1 N 0.36180(15) 0.31669(6) 0.31888(8) 0.0178(3) Uani 1 1 d . . . . .
N2 N 0.14551(15) 0.36511(6) 0.29229(8) 0.0175(3) Uani 1 1 d . . . . .
N3 N 0.21947(15) 0.45121(6) 0.26372(8) 0.0176(3) Uani 1 1 d . . . . .
N4 N 0.59273(18) 0.42204(7) 0.25811(10) 0.0316(4) Uani 1 1 d . . . . .
C1 C 0.4932(2) 0.40891(7) 0.26934(10) 0.0221(4) Uani 1 1 d . . . . .
C2 C 0.25667(19) 0.28881(7) 0.32512(10) 0.0196(4) Uani 1 1 d . . . . .
C3 C 0.12954(19) 0.31835(7) 0.31160(10) 0.0197(4) Uani 1 1 d . . . . .
C4 C 0.0048(2) 0.30128(8) 0.31707(11) 0.0246(5) Uani 1 1 d . . . . .
H4 H -0.007450 0.267969 0.331264 0.029 Uiso 1 1 calc R U . . .
C5 C -0.1017(2) 0.33411(8) 0.30126(11) 0.0266(5) Uani 1 1 d . . . . .
H5 H -0.188131 0.323166 0.304368 0.032 Uiso 1 1 calc R U . . .
C6 C -0.08259(19) 0.38291(8) 0.28090(10) 0.0224(4) Uani 1 1 d . . . . .
H6 H -0.154851 0.405598 0.269853 0.027 Uiso 1 1 calc R U . . .
C7 C 0.04494(19) 0.39739(7) 0.27723(10) 0.0197(4) Uani 1 1 d . . . . .
C8 C 0.08807(19) 0.44820(7) 0.25860(10) 0.0189(4) Uani 1 1 d . . . . .
C9 C 0.48527(19) 0.29008(7) 0.32853(10) 0.0179(4) Uani 1 1 d . . . . .
C10 C 0.56877(19) 0.28935(7) 0.39183(10) 0.0205(4) Uani 1 1 d . . . . .
C11 C 0.6834(2) 0.26047(8) 0.40056(11) 0.0247(5) Uani 1 1 d . . . . .
H11 H 0.740469 0.259419 0.443205 0.030 Uiso 1 1 calc R U . . .
C12 C 0.7164(2) 0.23335(8) 0.34891(11) 0.0258(5) Uani 1 1 d . . . . .
H12 H 0.793630 0.212956 0.356400 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6369(2) 0.23591(8) 0.28644(11) 0.0248(5) Uani 1 1 d . . . . .
H13 H 0.661353 0.218020 0.250569 0.030 Uiso 1 1 calc R U . . .
C14 C 0.5210(2) 0.26437(7) 0.27501(10) 0.0216(4) Uani 1 1 d . . . . .
C15 C 0.5361(2) 0.32041(8) 0.44828(10) 0.0286(5) Uani 1 1 d . . . . .
H15 H 0.437291 0.321915 0.441886 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5882(3) 0.29914(9) 0.51770(11) 0.0367(6) Uani 1 1 d . . . . .
H16A H 0.558845 0.264266 0.519495 0.055 Uiso 1 1 calc R U . . .
H16B H 0.554026 0.319125 0.550788 0.055 Uiso 1 1 calc R U . . .
H16C H 0.685372 0.300344 0.527474 0.055 Uiso 1 1 calc R U . . .
C17 C 0.5855(3) 0.37390(9) 0.44477(12) 0.0471(7) Uani 1 1 d . . . . .
H17A H 0.682480 0.373904 0.451802 0.071 Uiso 1 1 calc R U . . .
H17B H 0.557261 0.394184 0.479418 0.071 Uiso 1 1 calc R U . . .
H17C H 0.548432 0.388120 0.400828 0.071 Uiso 1 1 calc R U . . .
C18 C 0.4381(2) 0.26745(8) 0.20510(10) 0.0289(5) Uani 1 1 d . . . . .
H18 H 0.356854 0.287474 0.207291 0.035 Uiso 1 1 calc R U . . .
C19 C 0.3934(3) 0.21582(10) 0.17731(12) 0.0407(6) Uani 1 1 d . . . . .
H19A H 0.471207 0.195782 0.173133 0.061 Uiso 1 1 calc R U . . .
H19B H 0.335530 0.219574 0.133352 0.061 Uiso 1 1 calc R U . . .
H19C H 0.344782 0.198908 0.207589 0.061 Uiso 1 1 calc R U . . .
C20 C 0.5138(3) 0.29499(10) 0.15866(12) 0.0437(6) Uani 1 1 d . . . . .
H20A H 0.540176 0.328287 0.176958 0.066 Uiso 1 1 calc R U . . .
H20B H 0.456648 0.298594 0.114478 0.066 Uiso 1 1 calc R U . . .
H20C H 0.593041 0.275716 0.154805 0.066 Uiso 1 1 calc R U . . .
C21 C 0.26628(18) 0.49900(7) 0.24667(10) 0.0179(4) Uani 1 1 d . . . . .
C22 C 0.29953(19) 0.53542(8) 0.29652(10) 0.0220(4) Uani 1 1 d . . . . .
C23 C 0.3445(2) 0.58173(8) 0.27855(11) 0.0262(5) Uani 1 1 d . . . . .
H23 H 0.369454 0.606743 0.311776 0.031 Uiso 1 1 calc R U . . .
C24 C 0.3537(2) 0.59206(8) 0.21343(11) 0.0262(5) Uani 1 1 d . . . . .
H24 H 0.383146 0.624083 0.202009 0.031 Uiso 1 1 calc R U . . .
C25 C 0.3198(2) 0.55565(8) 0.16507(11) 0.0260(5) Uani 1 1 d . . . . .
H25 H 0.327096 0.562778 0.120439 0.031 Uiso 1 1 calc R U . . .
C26 C 0.27509(19) 0.50868(8) 0.18056(10) 0.0212(4) Uani 1 1 d . . . . .
C30 C 0.2303(2) 0.46987(9) 0.12654(10) 0.0279(5) Uani 1 1 d . . . . .
H30 H 0.201532 0.439536 0.148696 0.033 Uiso 1 1 calc R U . . .
C31 C 0.1105(2) 0.48851(11) 0.07647(12) 0.0403(6) Uani 1 1 d . . . . .
H31A H 0.038277 0.496221 0.099693 0.061 Uiso 1 1 calc R U . . .
H31B H 0.081491 0.462454 0.042927 0.061 Uiso 1 1 calc R U . . .
H31C H 0.134478 0.518868 0.054539 0.061 Uiso 1 1 calc R U . . .
C32 C 0.3419(2) 0.45346(9) 0.09224(11) 0.0340(5) Uani 1 1 d . . . . .
H32A H 0.373789 0.482478 0.070540 0.051 Uiso 1 1 calc R U . . .
H32B H 0.308718 0.427846 0.058679 0.051 Uiso 1 1 calc R U . . .
H32C H 0.414867 0.439515 0.125435 0.051 Uiso 1 1 calc R U . . .
C27 C 0.2785(4) 0.5258(2) 0.3667(3) 0.0263(8) Uani 0.855(11) 1 d . . P A 1
H27 H 0.225578 0.494192 0.364731 0.032 Uiso 0.855(11) 1 calc R U P A 1
C28 C 0.1990(4) 0.5660(2) 0.3933(2) 0.0386(10) Uani 0.855(11) 1 d . . P A 1
H28A H 0.248442 0.597687 0.397586 0.058 Uiso 0.855(11) 1 calc R U P A 1
H28B H 0.183235 0.555872 0.437112 0.058 Uiso 0.855(11) 1 calc R U P A 1
H28C H 0.113872 0.570541 0.362453 0.058 Uiso 0.855(11) 1 calc R U P A 1
C29 C 0.4100(3) 0.5156(2) 0.41419(18) 0.0368(10) Uani 0.855(11) 1 d . . P A 1
H29A H 0.452755 0.486372 0.398561 0.055 Uiso 0.855(11) 1 calc R U P A 1
H29B H 0.393770 0.509037 0.459012 0.055 Uiso 0.855(11) 1 calc R U P A 1
H29C H 0.467897 0.544980 0.415506 0.055 Uiso 0.855(11) 1 calc R U P A 1
C27B C 0.309(3) 0.5206(16) 0.3710(19) 0.0263(8) Uani 0.145(11) 1 d . . P A 2
H27B H 0.308713 0.483072 0.373291 0.032 Uiso 0.145(11) 1 calc R U P A 2
C28B C 0.177(2) 0.5389(14) 0.3836(11) 0.041(6) Uani 0.145(11) 1 d . . P A 2
H28D H 0.173659 0.575639 0.380757 0.062 Uiso 0.145(11) 1 calc R U P A 2
H28E H 0.166468 0.528340 0.428127 0.062 Uiso 0.145(11) 1 calc R U P A 2
H28F H 0.105153 0.524660 0.349996 0.062 Uiso 0.145(11) 1 calc R U P A 2
C29B C 0.420(2) 0.5381(12) 0.4217(12) 0.0368(10) Uani 0.145(11) 1 d . . P A 2
H29D H 0.498408 0.517395 0.420627 0.055 Uiso 0.145(11) 1 calc R U P A 2
H29E H 0.396963 0.535572 0.465779 0.055 Uiso 0.145(11) 1 calc R U P A 2
H29F H 0.439625 0.573169 0.412778 0.055 Uiso 0.145(11) 1 calc R U P A 2
N1C N -0.23602(15) 0.58860(6) 0.18694(8) 0.0183(4) Uani 1 1 d . . . . .
C1C C -0.09756(18) 0.61118(8) 0.20890(10) 0.0211(4) Uani 1 1 d . . . . .
H1CA H -0.035751 0.584028 0.227851 0.025 Uiso 1 1 calc R U . . .
H1CB H -0.068036 0.624162 0.168905 0.025 Uiso 1 1 calc R U . . .
C2C C -0.0865(2) 0.65308(8) 0.25964(10) 0.0235(5) Uani 1 1 d . . . . .
H2CA H -0.107128 0.640021 0.301733 0.028 Uiso 1 1 calc R U . . .
H2CB H -0.151252 0.679843 0.242686 0.028 Uiso 1 1 calc R U . . .
C3C C 0.0535(2) 0.67458(9) 0.27275(11) 0.0301(5) Uani 1 1 d . . . . .
H3CA H 0.071621 0.689208 0.230992 0.036 Uiso 1 1 calc R U . . .
H3CB H 0.118016 0.647179 0.286704 0.036 Uiso 1 1 calc R U . . .
C4C C 0.0720(3) 0.71486(10) 0.32674(13) 0.0430(6) Uani 1 1 d . . . . .
H4CA H 0.009776 0.742452 0.312555 0.065 Uiso 1 1 calc R U . . .
H4CB H 0.163050 0.727629 0.334092 0.065 Uiso 1 1 calc R U . . .
H4CC H 0.055023 0.700394 0.368289 0.065 Uiso 1 1 calc R U . . .
C5C C -0.33130(19) 0.62619(7) 0.14685(10) 0.0196(4) Uani 1 1 d . . . . .
H5CA H -0.421858 0.611932 0.139852 0.023 Uiso 1 1 calc R U . . .
H5CB H -0.330859 0.656974 0.174006 0.023 Uiso 1 1 calc R U . . .
C6C C -0.3035(2) 0.64105(8) 0.07979(10) 0.0260(5) Uani 1 1 d . . . . .
H6CA H -0.299049 0.610628 0.052533 0.031 Uiso 1 1 calc R U . . .
H6CB H -0.216806 0.658365 0.085936 0.031 Uiso 1 1 calc R U . . .
C7C C -0.4127(2) 0.67584(8) 0.04361(11) 0.0259(5) Uani 1 1 d . . . . .
H7CA H -0.426191 0.703173 0.074370 0.031 Uiso 1 1 calc R U . . .
H7CB H -0.382528 0.691353 0.005242 0.031 Uiso 1 1 calc R U . . .
C8C C -0.5433(2) 0.65019(9) 0.01868(13) 0.0402(6) Uani 1 1 d . . . . .
H8CA H -0.530864 0.622630 -0.011202 0.060 Uiso 1 1 calc R U . . .
H8CB H -0.606766 0.674401 -0.005610 0.060 Uiso 1 1 calc R U . . .
H8CC H -0.577391 0.636819 0.056613 0.060 Uiso 1 1 calc R U . . .
C9C C -0.2186(2) 0.54277(7) 0.14572(10) 0.0215(4) Uani 1 1 d . . . . .
H9CA H -0.158696 0.518974 0.174297 0.026 Uiso 1 1 calc R U . . .
H9CB H -0.174327 0.553246 0.109179 0.026 Uiso 1 1 calc R U . . .
C10C C -0.3456(2) 0.51526(8) 0.11545(11) 0.0263(5) Uani 1 1 d . . . . .
H10A H -0.407937 0.538688 0.087575 0.032 Uiso 1 1 calc R U . . .
H10B H -0.388438 0.502484 0.151413 0.032 Uiso 1 1 calc R U . . .
C11C C -0.3145(2) 0.47143(8) 0.07268(11) 0.0272(5) Uani 1 1 d . . . . .
H11A H -0.398421 0.459197 0.044851 0.033 Uiso 1 1 calc R U . . .
H11B H -0.257811 0.483770 0.042276 0.033 Uiso 1 1 calc R U . . .
C12C C -0.2449(2) 0.42770(8) 0.11296(12) 0.0317(5) Uani 1 1 d . . . . .
H12A H -0.233424 0.400232 0.082764 0.048 Uiso 1 1 calc R U . . .
H12B H -0.298645 0.416039 0.144517 0.048 Uiso 1 1 calc R U . . .
H12C H -0.157959 0.438657 0.137559 0.048 Uiso 1 1 calc R U . . .
C13C C -0.29571(19) 0.57441(8) 0.24657(10) 0.0196(4) Uani 1 1 d . . . . .
H13A H -0.306631 0.605416 0.271596 0.024 Uiso 1 1 calc R U . . .
H13B H -0.385313 0.560446 0.229827 0.024 Uiso 1 1 calc R U . . .
C14C C -0.2180(2) 0.53704(8) 0.29460(10) 0.0233(5) Uani 1 1 d . . . . .
H14A H -0.127417 0.549976 0.311654 0.028 Uiso 1 1 calc R U . . .
H14B H -0.210614 0.504887 0.271363 0.028 Uiso 1 1 calc R U . . .
C15C C -0.2884(2) 0.52862(9) 0.35222(11) 0.0290(5) Uani 1 1 d . . . . .
H15A H -0.380786 0.517897 0.334434 0.035 Uiso 1 1 calc R U . . .
H15B H -0.291606 0.560649 0.376390 0.035 Uiso 1 1 calc R U . . .
C16C C -0.2196(2) 0.48917(9) 0.40057(11) 0.0365(6) Uani 1 1 d . . . . .
H16D H -0.220161 0.456962 0.377358 0.055 Uiso 1 1 calc R U . . .
H16E H -0.266350 0.485608 0.437615 0.055 Uiso 1 1 calc R U . . .
H16F H -0.127751 0.499463 0.417927 0.055 Uiso 1 1 calc R U . . .
O1S O 0.99732(18) 0.18413(8) 0.43711(10) 0.0565(5) Uani 1 1 d . . . . .
C1S C 1.0650(3) 0.22393(11) 0.47614(17) 0.0581(8) Uani 1 1 d . . . . .
H1SA H 1.006354 0.253524 0.474789 0.070 Uiso 1 1 calc R U . . .
H1SB H 1.144795 0.233910 0.459094 0.070 Uiso 1 1 calc R U . . .
C2S C 1.1038(3) 0.20400(15) 0.54656(17) 0.0716(10) Uani 1 1 d . . . . .
H2SA H 1.111611 0.231379 0.579831 0.086 Uiso 1 1 calc R U . . .
H2SB H 1.188269 0.185143 0.553166 0.086 Uiso 1 1 calc R U . . .
C3S C 0.9874(4) 0.16961(16) 0.55033(18) 0.0850(12) Uani 1 1 d . . . . .
H3SA H 1.013866 0.142317 0.583127 0.102 Uiso 1 1 calc R U . . .
H3SB H 0.912693 0.188532 0.562313 0.102 Uiso 1 1 calc R U . . .
C4S C 0.9520(3) 0.14951(13) 0.48091(17) 0.0667(9) Uani 1 1 d . . . . .
H4SA H 0.994252 0.116376 0.478415 0.080 Uiso 1 1 calc R U . . .
H4SB H 0.854693 0.145273 0.467731 0.080 Uiso 1 1 calc R U . . .
O2S O 0.1163(13) 0.3503(6) 0.5412(7) 0.074(3) Uani 0.46(2) 1 d . . P B 1
C5S C 0.0212(11) 0.3744(5) 0.4941(9) 0.070(3) Uani 0.46(2) 1 d D . P B 1
H5SA H -0.045685 0.390469 0.516000 0.084 Uiso 0.46(2) 1 calc R U P B 1
H5SB H -0.024568 0.349903 0.460937 0.084 Uiso 0.46(2) 1 calc R U P B 1
C6S C 0.0923(12) 0.4142(5) 0.4597(6) 0.055(2) Uani 0.46(2) 1 d D . P B 1
H6SA H 0.054851 0.415553 0.411297 0.066 Uiso 0.46(2) 1 calc R U P B 1
H6SB H 0.085002 0.447788 0.479299 0.066 Uiso 0.46(2) 1 calc R U P B 1
C7S C 0.234(2) 0.3968(11) 0.4726(16) 0.0470(13) Uani 0.46(2) 1 d . . P B 1
H7SA H 0.266830 0.393351 0.430395 0.056 Uiso 0.46(2) 1 calc R U P B 1
H7SB H 0.292635 0.420303 0.502417 0.056 Uiso 0.46(2) 1 calc R U P B 1
C8S C 0.2283(13) 0.3473(6) 0.5051(8) 0.053(3) Uani 0.46(2) 1 d . . P B 1
H8SA H 0.312566 0.340329 0.536676 0.064 Uiso 0.46(2) 1 calc R U P B 1
H8SB H 0.212570 0.320213 0.471293 0.064 Uiso 0.46(2) 1 calc R U P B 1
O2SB O 0.1514(10) 0.3496(5) 0.5585(6) 0.068(2) Uani 0.54(2) 1 d . . P B 2
C5SB C 0.0408(10) 0.3741(5) 0.5244(8) 0.081(3) Uani 0.54(2) 1 d D . P B 2
H5SC H 0.006323 0.396541 0.555639 0.097 Uiso 0.54(2) 1 calc R U P B 2
H5SD H -0.028845 0.349148 0.507304 0.097 Uiso 0.54(2) 1 calc R U P B 2
C6SB C 0.0675(12) 0.4030(5) 0.4703(6) 0.068(3) Uani 0.54(2) 1 d D . P B 2
H6SC H 0.042259 0.438550 0.474259 0.082 Uiso 0.54(2) 1 calc R U P B 2
H6SD H 0.019155 0.389547 0.427120 0.082 Uiso 0.54(2) 1 calc R U P B 2
C7SB C 0.219(2) 0.3975(9) 0.4766(13) 0.0470(13) Uani 0.54(2) 1 d . . P B 2
H7SC H 0.242124 0.389828 0.432889 0.056 Uiso 0.54(2) 1 calc R U P B 2
H7SD H 0.266193 0.428426 0.494915 0.056 Uiso 0.54(2) 1 calc R U P B 2
C8SB C 0.2519(11) 0.3540(4) 0.5245(6) 0.047(2) Uani 0.54(2) 1 d . . P B 2
H8SC H 0.260604 0.322643 0.499642 0.056 Uiso 0.54(2) 1 calc R U P B 2
H8SD H 0.336832 0.360214 0.555879 0.056 Uiso 0.54(2) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cu Cu 0.3201 1.2651 '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'
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
N2 Cu1 N1 79.68(6) . . ?
N2 Cu1 N3 79.42(6) . . ?
N2 Cu1 C1 173.63(8) . . ?
N3 Cu1 N1 158.57(6) . . ?
C1 Cu1 N1 101.75(7) . . ?
C1 Cu1 N3 99.54(7) . . ?
C2 N1 Cu1 115.93(13) . . ?
C2 N1 C9 115.03(16) . . ?
C9 N1 Cu1 128.54(12) . . ?
C3 N2 Cu1 118.73(13) . . ?
C3 N2 C7 122.53(17) . . ?
C7 N2 Cu1 118.75(13) . . ?
C8 N3 Cu1 116.51(13) . . ?
C8 N3 C21 114.76(16) . . ?
C21 N3 Cu1 128.49(12) . . ?
N4 C1 Cu1 178.5(2) . . ?
O1 C2 N1 128.51(18) . . ?
O1 C2 C3 119.05(17) . . ?
N1 C2 C3 112.43(16) . . ?
N2 C3 C2 113.03(17) . . ?
N2 C3 C4 120.22(18) . . ?
C4 C3 C2 126.75(18) . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.34(19) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.40(19) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 121.0 . . ?
C7 C6 C5 117.96(19) . . ?
C7 C6 H6 121.0 . . ?
N2 C7 C6 120.55(18) . . ?
N2 C7 C8 112.71(16) . . ?
C6 C7 C8 126.73(18) . . ?
O2 C8 N3 127.25(18) . . ?
O2 C8 C7 120.38(17) . . ?
N3 C8 C7 112.36(16) . . ?
C10 C9 N1 119.77(17) . . ?
C14 C9 N1 119.82(17) . . ?
C14 C9 C10 120.40(18) . . ?
C9 C10 C15 120.56(18) . . ?
C11 C10 C9 118.30(19) . . ?
C11 C10 C15 121.11(18) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.60(19) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.71(19) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 120.9(2) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 C18 121.68(18) . . ?
C13 C14 C9 118.94(19) . . ?
C13 C14 C18 119.37(18) . . ?
C10 C15 H15 107.3 . . ?
C10 C15 C16 114.69(18) . . ?
C10 C15 C17 110.51(19) . . ?
C16 C15 H15 107.3 . . ?
C17 C15 H15 107.3 . . ?
C17 C15 C16 109.50(19) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18 107.8 . . ?
C14 C18 C19 112.01(19) . . ?
C14 C18 C20 110.57(19) . . ?
C19 C18 H18 107.8 . . ?
C19 C18 C20 110.74(19) . . ?
C20 C18 H18 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N3 119.03(17) . . ?
C26 C21 N3 119.39(17) . . ?
C26 C21 C22 121.57(18) . . ?
C21 C22 C27 120.9(3) . . ?
C21 C22 C27B 119.7(16) . . ?
C23 C22 C21 117.89(19) . . ?
C23 C22 C27 121.1(3) . . ?
C23 C22 C27B 121.5(16) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(2) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.68(19) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.1(2) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C30 120.70(18) . . ?
C25 C26 C21 118.33(19) . . ?
C25 C26 C30 120.89(19) . . ?
C26 C30 H30 107.2 . . ?
C26 C30 C31 110.86(19) . . ?
C26 C30 C32 112.58(18) . . ?
C31 C30 H30 107.2 . . ?
C31 C30 C32 111.57(18) . . ?
C32 C30 H30 107.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C22 C27 H27 106.4 . . ?
C22 C27 C29 110.9(3) . . ?
C28 C27 C22 114.3(4) . . ?
C28 C27 H27 106.4 . . ?
C28 C27 C29 111.8(4) . . ?
C29 C27 H27 106.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C27B H27B 107.4 . . ?
C28B C27B C22 101(2) . . ?
C28B C27B H27B 107.4 . . ?
C29B C27B C22 120(3) . . ?
C29B C27B H27B 107.4 . . ?
C29B C27B C28B 112(3) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C5C N1C C1C 111.22(15) . . ?
C9C N1C C1C 105.91(14) . . ?
C9C N1C C5C 111.43(15) . . ?
C9C N1C C13C 110.98(15) . . ?
C13C N1C C1C 111.35(14) . . ?
C13C N1C C5C 106.05(14) . . ?
N1C C1C H1CA 108.4 . . ?
N1C C1C H1CB 108.4 . . ?
H1CA C1C H1CB 107.5 . . ?
C2C C1C N1C 115.47(16) . . ?
C2C C1C H1CA 108.4 . . ?
C2C C1C H1CB 108.4 . . ?
C1C C2C H2CA 109.7 . . ?
C1C C2C H2CB 109.7 . . ?
C1C C2C C3C 109.71(17) . . ?
H2CA C2C H2CB 108.2 . . ?
C3C C2C H2CA 109.7 . . ?
C3C C2C H2CB 109.7 . . ?
C2C C3C H3CA 109.3 . . ?
C2C C3C H3CB 109.3 . . ?
C2C C3C C4C 111.69(19) . . ?
H3CA C3C H3CB 107.9 . . ?
C4C C3C H3CA 109.3 . . ?
C4C C3C H3CB 109.3 . . ?
C3C C4C H4CA 109.5 . . ?
C3C C4C H4CB 109.5 . . ?
C3C C4C H4CC 109.5 . . ?
H4CA C4C H4CB 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
N1C C5C H5CA 108.2 . . ?
N1C C5C H5CB 108.2 . . ?
H5CA C5C H5CB 107.3 . . ?
C6C C5C N1C 116.37(16) . . ?
C6C C5C H5CA 108.2 . . ?
C6C C5C H5CB 108.2 . . ?
C5C C6C H6CA 109.6 . . ?
C5C C6C H6CB 109.6 . . ?
C5C C6C C7C 110.20(17) . . ?
H6CA C6C H6CB 108.1 . . ?
C7C C6C H6CA 109.6 . . ?
C7C C6C H6CB 109.6 . . ?
C6C C7C H7CA 108.7 . . ?
C6C C7C H7CB 108.7 . . ?
H7CA C7C H7CB 107.6 . . ?
C8C C7C C6C 114.18(18) . . ?
C8C C7C H7CA 108.7 . . ?
C8C C7C H7CB 108.7 . . ?
C7C C8C H8CA 109.5 . . ?
C7C C8C H8CB 109.5 . . ?
C7C C8C H8CC 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
N1C C9C H9CA 108.4 . . ?
N1C C9C H9CB 108.4 . . ?
N1C C9C C10C 115.37(16) . . ?
H9CA C9C H9CB 107.5 . . ?
C10C C9C H9CA 108.4 . . ?
C10C C9C H9CB 108.4 . . ?
C9C C10C H10A 109.7 . . ?
C9C C10C H10B 109.7 . . ?
C9C C10C C11C 109.89(17) . . ?
H10A C10C H10B 108.2 . . ?
C11C C10C H10A 109.7 . . ?
C11C C10C H10B 109.7 . . ?
C10C C11C H11A 108.8 . . ?
C10C C11C H11B 108.8 . . ?
H11A C11C H11B 107.7 . . ?
C12C C11C C10C 113.84(18) . . ?
C12C C11C H11A 108.8 . . ?
C12C C11C H11B 108.8 . . ?
C11C C12C H12A 109.5 . . ?
C11C C12C H12B 109.5 . . ?
C11C C12C H12C 109.5 . . ?
H12A C12C H12B 109.5 . . ?
H12A C12C H12C 109.5 . . ?
H12B C12C H12C 109.5 . . ?
N1C C13C H13A 108.3 . . ?
N1C C13C H13B 108.3 . . ?
H13A C13C H13B 107.4 . . ?
C14C C13C N1C 116.11(15) . . ?
C14C C13C H13A 108.3 . . ?
C14C C13C H13B 108.3 . . ?
C13C C14C H14A 109.8 . . ?
C13C C14C H14B 109.8 . . ?
C13C C14C C15C 109.26(17) . . ?
H14A C14C H14B 108.3 . . ?
C15C C14C H14A 109.8 . . ?
C15C C14C H14B 109.8 . . ?
C14C C15C H15A 109.2 . . ?
C14C C15C H15B 109.2 . . ?
C14C C15C C16C 112.04(18) . . ?
H15A C15C H15B 107.9 . . ?
C16C C15C H15A 109.2 . . ?
C16C C15C H15B 109.2 . . ?
C15C C16C H16D 109.5 . . ?
C15C C16C H16E 109.5 . . ?
C15C C16C H16F 109.5 . . ?
H16D C16C H16E 109.5 . . ?
H16D C16C H16F 109.5 . . ?
H16E C16C H16F 109.5 . . ?
C1S O1S C4S 108.3(2) . . ?
O1S C1S H1SA 110.5 . . ?
O1S C1S H1SB 110.5 . . ?
O1S C1S C2S 106.2(3) . . ?
H1SA C1S H1SB 108.7 . . ?
C2S C1S H1SA 110.5 . . ?
C2S C1S H1SB 110.5 . . ?
C1S C2S H2SA 111.5 . . ?
C1S C2S H2SB 111.5 . . ?
C1S C2S C3S 101.5(3) . . ?
H2SA C2S H2SB 109.3 . . ?
C3S C2S H2SA 111.5 . . ?
C3S C2S H2SB 111.5 . . ?
C2S C3S H3SA 111.3 . . ?
C2S C3S H3SB 111.3 . . ?
H3SA C3S H3SB 109.2 . . ?
C4S C3S C2S 102.3(3) . . ?
C4S C3S H3SA 111.3 . . ?
C4S C3S H3SB 111.3 . . ?
O1S C4S C3S 108.5(3) . . ?
O1S C4S H4SA 110.0 . . ?
O1S C4S H4SB 110.0 . . ?
C3S C4S H4SA 110.0 . . ?
C3S C4S H4SB 110.0 . . ?
H4SA C4S H4SB 108.4 . . ?
C5S O2S C8S 100.9(8) . . ?
O2S C5S H5SA 110.2 . . ?
O2S C5S H5SB 110.2 . . ?
O2S C5S C6S 107.6(8) . . ?
H5SA C5S H5SB 108.5 . . ?
C6S C5S H5SA 110.2 . . ?
C6S C5S H5SB 110.2 . . ?
C5S C6S H6SA 111.0 . . ?
C5S C6S H6SB 111.0 . . ?
H6SA C6S H6SB 109.0 . . ?
C7S C6S C5S 104.0(12) . . ?
C7S C6S H6SA 111.0 . . ?
C7S C6S H6SB 111.0 . . ?
C6S C7S H7SA 111.1 . . ?
C6S C7S H7SB 111.1 . . ?
H7SA C7S H7SB 109.1 . . ?
C8S C7S C6S 103.1(15) . . ?
C8S C7S H7SA 111.1 . . ?
C8S C7S H7SB 111.1 . . ?
O2S C8S H8SA 110.5 . . ?
O2S C8S H8SB 110.5 . . ?
C7S C8S O2S 106.3(14) . . ?
C7S C8S H8SA 110.5 . . ?
C7S C8S H8SB 110.5 . . ?
H8SA C8S H8SB 108.7 . . ?
C8SB O2SB C5SB 109.7(7) . . ?
O2SB C5SB H5SC 109.1 . . ?
O2SB C5SB H5SD 109.1 . . ?
O2SB C5SB C6SB 112.6(8) . . ?
H5SC C5SB H5SD 107.8 . . ?
C6SB C5SB H5SC 109.1 . . ?
C6SB C5SB H5SD 109.1 . . ?
C5SB C6SB H6SC 111.1 . . ?
C5SB C6SB H6SD 111.1 . . ?
C5SB C6SB C7SB 103.5(10) . . ?
H6SC C6SB H6SD 109.0 . . ?
C7SB C6SB H6SC 111.1 . . ?
C7SB C6SB H6SD 111.1 . . ?
C6SB C7SB H7SC 111.3 . . ?
C6SB C7SB H7SD 111.3 . . ?
H7SC C7SB H7SD 109.2 . . ?
C8SB C7SB C6SB 102.5(12) . . ?
C8SB C7SB H7SC 111.3 . . ?
C8SB C7SB H7SD 111.3 . . ?
O2SB C8SB C7SB 107.6(10) . . ?
O2SB C8SB H8SC 110.2 . . ?
O2SB C8SB H8SD 110.2 . . ?
C7SB C8SB H8SC 110.2 . . ?
C7SB C8SB H8SD 110.2 . . ?
H8SC C8SB H8SD 108.5 . . ?
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 N1 2.0158(16) . ?
Cu1 N2 1.9418(16) . ?
Cu1 N3 2.0045(16) . ?
Cu1 C1 1.944(2) . ?
O1 C2 1.241(2) . ?
O2 C8 1.240(2) . ?
N1 C2 1.339(2) . ?
N1 C9 1.434(2) . ?
N2 C3 1.327(3) . ?
N2 C7 1.334(2) . ?
N3 C8 1.338(2) . ?
N3 C21 1.429(2) . ?
N4 C1 1.148(3) . ?
C2 C3 1.504(3) . ?
C3 C4 1.387(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(3) . ?
C7 C8 1.497(3) . ?
C9 C10 1.404(3) . ?
C9 C14 1.401(3) . ?
C10 C11 1.390(3) . ?
C10 C15 1.512(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(3) . ?
C14 C18 1.515(3) . ?
C15 H15 1.0000 . ?
C15 C16 1.524(3) . ?
C15 C17 1.519(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.524(3) . ?
C18 C20 1.530(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.400(3) . ?
C21 C26 1.397(3) . ?
C22 C23 1.393(3) . ?
C22 C27 1.516(6) . ?
C22 C27B 1.56(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(3) . ?
C26 C30 1.516(3) . ?
C30 H30 1.0000 . ?
C30 C31 1.521(3) . ?
C30 C32 1.524(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.512(5) . ?
C27 C29 1.525(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27B H27B 1.0000 . ?
C27B C28B 1.52(3) . ?
C27B C29B 1.46(4) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
N1C C1C 1.529(2) . ?
N1C C5C 1.522(2) . ?
N1C C9C 1.515(2) . ?
N1C C13C 1.519(2) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C2C 1.513(3) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2C C3C 1.524(3) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C C4C 1.525(3) . ?
C4C H4CA 0.9800 . ?
C4C H4CB 0.9800 . ?
C4C H4CC 0.9800 . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C5C C6C 1.509(3) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C6C C7C 1.529(3) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C7C C8C 1.504(3) . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?
C9C C10C 1.519(3) . ?
C10C H10A 0.9900 . ?
C10C H10B 0.9900 . ?
C10C C11C 1.531(3) . ?
C11C H11A 0.9900 . ?
C11C H11B 0.9900 . ?
C11C C12C 1.521(3) . ?
C12C H12A 0.9800 . ?
C12C H12B 0.9800 . ?
C12C H12C 0.9800 . ?
C13C H13A 0.9900 . ?
C13C H13B 0.9900 . ?
C13C C14C 1.511(3) . ?
C14C H14A 0.9900 . ?
C14C H14B 0.9900 . ?
C14C C15C 1.518(3) . ?
C15C H15A 0.9900 . ?
C15C H15B 0.9900 . ?
C15C C16C 1.519(3) . ?
C16C H16D 0.9800 . ?
C16C H16E 0.9800 . ?
C16C H16F 0.9800 . ?
O1S C1S 1.423(3) . ?
O1S C4S 1.427(4) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.512(5) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.522(4) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.494(5) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O2S C5S 1.387(11) . ?
O2S C8S 1.490(15) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S C6S 1.537(12) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C6S C7S 1.51(2) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S C8S 1.48(3) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
O2SB C5SB 1.376(9) . ?
O2SB C8SB 1.361(11) . ?
C5SB H5SC 0.9900 . ?
C5SB H5SD 0.9900 . ?
C5SB C6SB 1.419(10) . ?
C6SB H6SC 0.9900 . ?
C6SB H6SD 0.9900 . ?
C6SB C7SB 1.547(18) . ?
C7SB H7SC 0.9900 . ?
C7SB H7SD 0.9900 . ?
C7SB C8SB 1.51(2) . ?
C8SB H8SC 0.9900 . ?
C8SB H8SD 0.9900 . ?
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 C2 O1 174.26(17) . . . . ?
Cu1 N1 C2 C3 -5.0(2) . . . . ?
Cu1 N1 C9 C10 94.7(2) . . . . ?
Cu1 N1 C9 C14 -86.2(2) . . . . ?
Cu1 N2 C3 C2 -0.9(2) . . . . ?
Cu1 N2 C3 C4 179.46(15) . . . . ?
Cu1 N2 C7 C6 179.93(15) . . . . ?
Cu1 N2 C7 C8 -1.3(2) . . . . ?
Cu1 N3 C8 O2 -175.24(16) . . . . ?
Cu1 N3 C8 C7 5.3(2) . . . . ?
Cu1 N3 C21 C22 -96.5(2) . . . . ?
Cu1 N3 C21 C26 84.9(2) . . . . ?
O1 C2 C3 N2 -175.45(18) . . . . ?
O1 C2 C3 C4 4.1(3) . . . . ?
N1 C2 C3 N2 3.9(2) . . . . ?
N1 C2 C3 C4 -176.56(19) . . . . ?
N1 C9 C10 C11 175.77(17) . . . . ?
N1 C9 C10 C15 -5.9(3) . . . . ?
N1 C9 C14 C13 -175.62(17) . . . . ?
N1 C9 C14 C18 5.4(3) . . . . ?
N2 C3 C4 C5 0.6(3) . . . . ?
N2 C7 C8 O2 177.81(18) . . . . ?
N2 C7 C8 N3 -2.7(2) . . . . ?
N3 C21 C22 C23 -179.82(17) . . . . ?
N3 C21 C22 C27 -3.8(3) . . . . ?
N3 C21 C22 C27B 10.9(13) . . . . ?
N3 C21 C26 C25 179.42(17) . . . . ?
N3 C21 C26 C30 2.5(3) . . . . ?
C2 N1 C9 C10 -93.8(2) . . . . ?
C2 N1 C9 C14 85.3(2) . . . . ?
C2 C3 C4 C5 -178.92(19) . . . . ?
C3 N2 C7 C6 -0.4(3) . . . . ?
C3 N2 C7 C8 178.44(17) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C5 C6 C7 N2 0.6(3) . . . . ?
C5 C6 C7 C8 -178.06(19) . . . . ?
C6 C7 C8 O2 -3.5(3) . . . . ?
C6 C7 C8 N3 176.07(19) . . . . ?
C7 N2 C3 C2 179.36(17) . . . . ?
C7 N2 C3 C4 -0.2(3) . . . . ?
C8 N3 C21 C22 89.4(2) . . . . ?
C8 N3 C21 C26 -89.2(2) . . . . ?
C9 N1 C2 O1 1.7(3) . . . . ?
C9 N1 C2 C3 -177.58(16) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C9 C10 C15 C16 151.75(19) . . . . ?
C9 C10 C15 C17 -83.9(2) . . . . ?
C9 C14 C18 C19 -123.0(2) . . . . ?
C9 C14 C18 C20 113.0(2) . . . . ?
C10 C9 C14 C13 3.5(3) . . . . ?
C10 C9 C14 C18 -175.57(19) . . . . ?
C10 C11 C12 C13 2.2(3) . . . . ?
C11 C10 C15 C16 -30.0(3) . . . . ?
C11 C10 C15 C17 94.4(2) . . . . ?
C11 C12 C13 C14 -2.0(3) . . . . ?
C12 C13 C14 C9 -0.8(3) . . . . ?
C12 C13 C14 C18 178.28(19) . . . . ?
C13 C14 C18 C19 58.0(3) . . . . ?
C13 C14 C18 C20 -66.0(3) . . . . ?
C14 C9 C10 C11 -3.3(3) . . . . ?
C14 C9 C10 C15 175.00(18) . . . . ?
C15 C10 C11 C12 -177.82(19) . . . . ?
C21 N3 C8 O2 -0.4(3) . . . . ?
C21 N3 C8 C7 -179.85(16) . . . . ?
C21 C22 C23 C24 1.3(3) . . . . ?
C21 C22 C27 C28 -127.0(4) . . . . ?
C21 C22 C27 C29 105.5(4) . . . . ?
C21 C22 C27B C28B -100(2) . . . . ?
C21 C22 C27B C29B 135(3) . . . . ?
C21 C26 C30 C31 114.3(2) . . . . ?
C21 C26 C30 C32 -120.0(2) . . . . ?
C22 C21 C26 C25 0.8(3) . . . . ?
C22 C21 C26 C30 -176.09(18) . . . . ?
C22 C23 C24 C25 -1.1(3) . . . . ?
C23 C22 C27 C28 48.9(5) . . . . ?
C23 C22 C27 C29 -78.6(5) . . . . ?
C23 C22 C27B C28B 91(3) . . . . ?
C23 C22 C27B C29B -33(4) . . . . ?
C23 C24 C25 C26 0.7(3) . . . . ?
C24 C25 C26 C21 -0.5(3) . . . . ?
C24 C25 C26 C30 176.38(19) . . . . ?
C25 C26 C30 C31 -62.6(3) . . . . ?
C25 C26 C30 C32 63.2(3) . . . . ?
C26 C21 C22 C23 -1.2(3) . . . . ?
C26 C21 C22 C27 174.8(2) . . . . ?
C26 C21 C22 C27B -170.5(13) . . . . ?
C27 C22 C23 C24 -174.7(2) . . . . ?
C27B C22 C23 C24 170.4(13) . . . . ?
N1C C1C C2C C3C -175.65(17) . . . . ?
N1C C5C C6C C7C 175.93(16) . . . . ?
N1C C9C C10C C11C 177.40(17) . . . . ?
N1C C13C C14C C15C 177.86(17) . . . . ?
C1C N1C C5C C6C 66.7(2) . . . . ?
C1C N1C C9C C10C -177.22(17) . . . . ?
C1C N1C C13C C14C -58.8(2) . . . . ?
C1C C2C C3C C4C -176.55(19) . . . . ?
C5C N1C C1C C2C 67.7(2) . . . . ?
C5C N1C C9C C10C -56.1(2) . . . . ?
C5C N1C C13C C14C -179.90(17) . . . . ?
C5C C6C C7C C8C -71.6(2) . . . . ?
C9C N1C C1C C2C -171.07(17) . . . . ?
C9C N1C C5C C6C -51.3(2) . . . . ?
C9C N1C C13C C14C 58.9(2) . . . . ?
C9C C10C C11C C12C 72.2(2) . . . . ?
C13C N1C C1C C2C -50.3(2) . . . . ?
C13C N1C C5C C6C -172.14(17) . . . . ?
C13C N1C C9C C10C 61.8(2) . . . . ?
C13C C14C C15C C16C 176.81(19) . . . . ?
O1S C1S C2S C3S -34.2(3) . . . . ?
C1S O1S C4S C3S 2.6(3) . . . . ?
C1S C2S C3S C4S 34.4(4) . . . . ?
C2S C3S C4S O1S -23.9(4) . . . . ?
C4S O1S C1S C2S 20.2(3) . . . . ?
O2S C5S C6S C7S 20.9(17) . . . . ?
C5S O2S C8S C7S 43(2) . . . . ?
C5S C6S C7S C8S 6(2) . . . . ?
C6S C7S C8S O2S -30(2) . . . . ?
C8S O2S C5S C6S -38.4(15) . . . . ?
O2SB C5SB C6SB C7SB -4.6(18) . . . . ?
C5SB O2SB C8SB C7SB 18.8(18) . . . . ?
C5SB C6SB C7SB C8SB 14.6(18) . . . . ?
C6SB C7SB C8SB O2SB -20.5(19) . . . . ?
C8SB O2SB C5SB C6SB -9.0(17) . . . . ?
