#------------------------------------------------------------------------------
#$Date: 2024-07-05 20:42:58 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293215 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/32/7063205.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_7063205
loop_
_publ_author_name
'Bracken, Matthew L.'
'Fernandes, Manuel A.'
'Wamwangi, Daniel'
'Munro, Orde Q.'
_publ_section_title
;
 Structural basis for Cu(ii) metallocycle hexamer formation
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8994
_journal_page_last               8999
_journal_paper_doi               10.1039/D4NJ01330A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C114 H86 Cu6 N18 O16, C2 H6 O2, 5(C H4 O)'
_chemical_formula_sum            'C121 H112 Cu6 N18 O23'
_chemical_formula_weight         2567.52
_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             2024-04-30
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-04-30 deposited with the CCDC.	2024-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                106.572(5)
_cell_angle_beta                 100.636(5)
_cell_angle_gamma                107.752(5)
_cell_formula_units_Z            1
_cell_length_a                   10.8162(11)
_cell_length_b                   17.0096(16)
_cell_length_c                   17.4195(16)
_cell_measurement_reflns_used    2396
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      20.17
_cell_measurement_theta_min      2.44
_cell_volume                     2793.0(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3031
_diffrn_reflns_av_unetI/netI     0.1282
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            94743
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        22.500
_diffrn_reflns_theta_max         22.500
_diffrn_reflns_theta_min         1.277
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1315 before and 0.0991 after correction.
The Ratio of minimum to maximum transmission is 0.7929.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       plate
_exptl_crystal_F_000             1322
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         7314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0681
_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)+(0.0450P)²+15.0840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4071
_reflns_number_total             7314
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj01330a2.cif
_cod_data_source_block           Complex3_23mbb_bracken_cu12
_cod_depositor_comments
'Adding full bibliography for 7063204--7063206.cif.'
_cod_database_code               7063205
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.895
_shelx_estimated_absorpt_t_min   0.789
_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 O(H) groups, All O(H,H) groups
2.a Rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
2.b Secondary CH2 refined with riding coordinates:
 C58(H58A,H58B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C28(H28), C29(H29), C30(H30), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C47(H47),
  C48(H48), C49(H49), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57)
2.d Tetrahedral OH refined with riding coordinates:
 O9(H9A)
;
_platon_squeeze_void_probe_radius 1.20
_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 0.82611(13) 0.78008(9) 0.76941(8) 0.0470(4) Uani 1 1 d . . . . .
Cu2 Cu 0.59938(13) 0.81937(8) 0.48067(8) 0.0406(4) Uani 1 1 d . . . . .
Cu3 Cu 0.45864(13) 0.52581(8) 0.19599(8) 0.0405(4) Uani 1 1 d . . . . .
O1 O 0.7199(7) 0.5469(4) 0.8103(4) 0.0415(17) Uani 1 1 d . . . . .
O2 O 1.2291(8) 0.9248(6) 0.8240(5) 0.071(2) Uani 1 1 d . . . . .
O3 O 0.6841(7) 0.8078(4) 0.7170(4) 0.0408(17) Uani 1 1 d . . . . .
O4 O 0.3077(8) 0.9156(5) 0.4226(4) 0.056(2) Uani 1 1 d . . . . .
O5 O 0.6705(6) 0.7563(4) 0.4026(4) 0.0335(16) Uani 1 1 d . . . . .
O6 O 0.6746(7) 0.4361(5) 0.0475(4) 0.0461(19) Uani 1 1 d . . . . .
O7 O 0.7792(7) 0.9526(4) 0.5095(4) 0.052(2) Uani 1 1 d . . . . .
H7A H 0.751052 0.997037 0.520310 0.078 Uiso 1 1 d R U . . .
H7B H 0.804598 0.952021 0.464124 0.078 Uiso 1 1 d R U . . .
O8 O 0.3713(7) 0.6032(4) 0.1189(4) 0.0463(18) Uani 1 1 d . . . . .
H8A H 0.426775 0.659823 0.139541 0.069 Uiso 1 1 d R U . . .
H8B H 0.374169 0.584265 0.066527 0.069 Uiso 1 1 d R U . . .
N1 N 0.9942(9) 0.8813(5) 0.7823(5) 0.044(2) Uani 1 1 d . . . . .
N2 N 0.9585(9) 0.7426(6) 0.8159(5) 0.043(2) Uani 1 1 d . . . . .
N3 N 0.7021(9) 0.6677(5) 0.7750(5) 0.041(2) Uani 1 1 d . . . . .
N4 N 0.6932(8) 0.7938(5) 0.5802(5) 0.038(2) Uani 1 1 d . . . . .
N5 N 0.5144(8) 0.8612(5) 0.5614(5) 0.037(2) Uani 1 1 d . . . . .
N6 N 0.4674(8) 0.8513(5) 0.4098(5) 0.038(2) Uani 1 1 d . . . . .
N7 N 0.4942(8) 0.4447(6) 0.0993(5) 0.038(2) Uani 1 1 d . . . . .
N8 N 0.6461(8) 0.5913(6) 0.2185(5) 0.038(2) Uani 1 1 d . . . . .
N9 N 0.4920(9) 0.6283(5) 0.3054(5) 0.037(2) Uani 1 1 d . . . . .
C1 C 0.9927(12) 0.9532(7) 0.7575(7) 0.055(3) Uani 1 1 d . . . . .
C2 C 1.0723(11) 0.9850(8) 0.7098(7) 0.057(3) Uani 1 1 d . . . . .
H2 H 1.138741 0.961735 0.697206 0.069 Uiso 1 1 calc R U . . .
C3 C 1.0555(13) 1.0495(8) 0.6812(7) 0.062(3) Uani 1 1 d . . . . .
H3 H 1.111048 1.070918 0.649448 0.075 Uiso 1 1 calc R U . . .
C4 C 0.9596(12) 1.0830(8) 0.6978(8) 0.066(4) Uani 1 1 d . . . . .
H4 H 0.947463 1.126949 0.677043 0.079 Uiso 1 1 calc R U . . .
C5 C 0.8810(13) 1.0531(8) 0.7447(8) 0.067(4) Uani 1 1 d . . . . .
H5 H 0.815374 1.077304 0.756906 0.081 Uiso 1 1 calc R U . . .
C6 C 0.8954(11) 0.9886(7) 0.7744(7) 0.054(3) Uani 1 1 d . . . . .
H6 H 0.839409 0.968127 0.806362 0.065 Uiso 1 1 calc R U . . .
C7 C 1.1110(13) 0.8737(8) 0.8120(7) 0.052(3) Uani 1 1 d . . . . .
C8 C 1.0887(11) 0.7921(7) 0.8337(6) 0.044(3) Uani 1 1 d . . . . .
C9 C 1.1881(12) 0.7661(8) 0.8678(7) 0.057(3) Uani 1 1 d . . . . .
H9 H 1.281713 0.801305 0.881155 0.069 Uiso 1 1 calc R U . . .
C10 C 1.1468(13) 0.6858(9) 0.8823(8) 0.064(4) Uani 1 1 d . . . . .
H10 H 1.212860 0.667155 0.907194 0.077 Uiso 1 1 calc R U . . .
C11 C 1.0118(12) 0.6353(8) 0.8603(7) 0.051(3) Uani 1 1 d . . . . .
H11 H 0.983123 0.579424 0.866581 0.061 Uiso 1 1 calc R U . . .
C12 C 0.9176(10) 0.6660(7) 0.8289(6) 0.037(3) Uani 1 1 d . . . . .
C13 C 0.7666(11) 0.6215(7) 0.8023(6) 0.037(3) Uani 1 1 d . . . . .
C14 C 0.5570(11) 0.6283(7) 0.7395(6) 0.041(3) Uani 1 1 d . . . . .
C15 C 0.4896(12) 0.5489(7) 0.6737(6) 0.042(3) Uani 1 1 d . . . . .
H15 H 0.541275 0.516742 0.651925 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3530(12) 0.5138(8) 0.6381(7) 0.052(3) Uani 1 1 d . . . . .
H16 H 0.311102 0.457797 0.593418 0.062 Uiso 1 1 calc R U . . .
C17 C 0.2743(13) 0.5597(10) 0.6670(9) 0.070(4) Uani 1 1 d . . . . .
H17 H 0.178100 0.535493 0.644124 0.084 Uiso 1 1 calc R U . . .
C18 C 0.3417(14) 0.6423(10) 0.7305(8) 0.065(4) Uani 1 1 d . . . . .
H18 H 0.289623 0.675667 0.749133 0.078 Uiso 1 1 calc R U . . .
C19 C 0.4825(12) 0.6792(8) 0.7687(7) 0.050(3) Uani 1 1 d . . . . .
H19 H 0.525753 0.735956 0.812322 0.060 Uiso 1 1 calc R U . . .
C20 C 0.7838(10) 0.7475(7) 0.5794(6) 0.036(2) Uani 1 1 d . . . . .
C21 C 0.7524(11) 0.6713(7) 0.5961(6) 0.042(3) Uani 1 1 d . . . . .
H21 H 0.669259 0.648934 0.608027 0.051 Uiso 1 1 calc R U . . .
C22 C 0.8389(12) 0.6258(7) 0.5959(6) 0.048(3) Uani 1 1 d . . . . .
H22 H 0.815793 0.573035 0.608003 0.058 Uiso 1 1 calc R U . . .
C23 C 0.9593(13) 0.6582(8) 0.5781(7) 0.064(4) Uani 1 1 d . . . . .
H23 H 1.020545 0.628346 0.578701 0.077 Uiso 1 1 calc R U . . .
C24 C 0.9904(12) 0.7347(8) 0.5591(7) 0.059(3) Uani 1 1 d . . . . .
H24 H 1.072600 0.756961 0.546182 0.071 Uiso 1 1 calc R U . . .
C25 C 0.9020(11) 0.7778(7) 0.5592(6) 0.047(3) Uani 1 1 d . . . . .
H25 H 0.922757 0.829398 0.545141 0.056 Uiso 1 1 calc R U . . .
C26 C 0.6518(10) 0.8171(6) 0.6471(7) 0.036(2) Uani 1 1 d . . . . .
C27 C 0.5482(10) 0.8574(6) 0.6368(6) 0.035(2) Uani 1 1 d . . . . .
C28 C 0.4907(11) 0.8870(7) 0.6964(7) 0.046(3) Uani 1 1 d . . . . .
H28 H 0.516824 0.885077 0.750771 0.055 Uiso 1 1 calc R U . . .
C29 C 0.3930(11) 0.9198(7) 0.6750(7) 0.052(3) Uani 1 1 d . . . . .
H29 H 0.350112 0.940170 0.715062 0.063 Uiso 1 1 calc R U . . .
C30 C 0.3561(11) 0.9236(7) 0.5952(7) 0.049(3) Uani 1 1 d . . . . .
H30 H 0.289714 0.946965 0.580581 0.059 Uiso 1 1 calc R U . . .
C31 C 0.4191(10) 0.8925(6) 0.5390(6) 0.037(3) Uani 1 1 d . . . . .
C32 C 0.3926(11) 0.8872(7) 0.4500(6) 0.043(3) Uani 1 1 d . . . . .
C33 C 0.4515(12) 0.8406(7) 0.3242(7) 0.044(3) Uani 1 1 d . . . . .
C34 C 0.5673(11) 0.8561(7) 0.2975(7) 0.049(3) Uani 1 1 d . . . . .
H34 H 0.653882 0.874973 0.336780 0.059 Uiso 1 1 calc R U . . .
C35 C 0.5578(13) 0.8444(8) 0.2150(8) 0.058(3) Uani 1 1 d . . . . .
H35 H 0.637732 0.856209 0.197785 0.069 Uiso 1 1 calc R U . . .
C36 C 0.4326(14) 0.8155(8) 0.1571(7) 0.060(3) Uani 1 1 d . . . . .
H36 H 0.426454 0.807848 0.100144 0.072 Uiso 1 1 calc R U . . .
C37 C 0.3166(12) 0.7978(7) 0.1816(7) 0.056(3) Uani 1 1 d . . . . .
H37 H 0.230284 0.777379 0.141631 0.067 Uiso 1 1 calc R U . . .
C38 C 0.3259(12) 0.8097(6) 0.2643(7) 0.046(3) Uani 1 1 d . . . . .
H38 H 0.245300 0.796574 0.280759 0.055 Uiso 1 1 calc R U . . .
C39 C 0.3962(12) 0.3626(8) 0.0384(6) 0.047(3) Uani 1 1 d . . . . .
C40 C 0.4244(13) 0.2859(8) 0.0181(7) 0.050(3) Uani 1 1 d . . . . .
H40 H 0.512130 0.287908 0.042028 0.060 Uiso 1 1 calc R U . . .
C41 C 0.3236(16) 0.2072(9) -0.0372(8) 0.068(4) Uani 1 1 d . . . . .
H41 H 0.341329 0.154293 -0.049535 0.082 Uiso 1 1 calc R U . . .
C42 C 0.1996(15) 0.2041(9) -0.0742(8) 0.069(4) Uani 1 1 d . . . . .
H42 H 0.132483 0.149586 -0.113855 0.083 Uiso 1 1 calc R U . . .
C43 C 0.1697(13) 0.2800(9) -0.0546(8) 0.066(4) Uani 1 1 d . . . . .
H43 H 0.082250 0.277884 -0.079289 0.080 Uiso 1 1 calc R U . . .
C44 C 0.2702(13) 0.3581(9) 0.0015(7) 0.055(3) Uani 1 1 d . . . . .
H44 H 0.251425 0.410625 0.014943 0.066 Uiso 1 1 calc R U . . .
C45 C 0.6229(10) 0.4717(7) 0.0984(6) 0.036(3) Uani 1 1 d . . . . .
C46 C 0.7130(11) 0.5576(7) 0.1691(6) 0.040(3) Uani 1 1 d . . . . .
C47 C 0.8517(10) 0.5998(7) 0.1900(7) 0.041(3) Uani 1 1 d . . . . .
H47 H 0.901384 0.575665 0.156964 0.049 Uiso 1 1 calc R U . . .
C48 C 0.9181(12) 0.6770(8) 0.2588(7) 0.050(3) Uani 1 1 d . . . . .
H48 H 1.013404 0.707744 0.272259 0.059 Uiso 1 1 calc R U . . .
C49 C 0.8455(11) 0.7101(7) 0.3087(7) 0.046(3) Uani 1 1 d . . . . .
H49 H 0.890394 0.762811 0.357119 0.055 Uiso 1 1 calc R U . . .
C50 C 0.7098(11) 0.6658(7) 0.2871(6) 0.037(3) Uani 1 1 d . . . . .
C51 C 0.6177(11) 0.6876(7) 0.3378(6) 0.034(2) Uani 1 1 d . . . . .
C52 C 0.3997(11) 0.6299(6) 0.3560(6) 0.037(3) Uani 1 1 d . . . . .
C53 C 0.4360(10) 0.6335(6) 0.4365(6) 0.038(3) Uani 1 1 d . . . . .
H53 H 0.525199 0.638073 0.460901 0.046 Uiso 1 1 calc R U . . .
C54 C 0.3458(13) 0.6305(7) 0.4831(7) 0.053(3) Uani 1 1 d . . . . .
H54 H 0.373725 0.634453 0.539537 0.064 Uiso 1 1 calc R U . . .
C55 C 0.2159(13) 0.6218(7) 0.4480(8) 0.058(3) Uani 1 1 d . . . . .
H55 H 0.154233 0.620930 0.480517 0.070 Uiso 1 1 calc R U . . .
C56 C 0.1739(12) 0.6143(7) 0.3647(8) 0.059(3) Uani 1 1 d . . . . .
H56 H 0.083006 0.606170 0.339438 0.071 Uiso 1 1 calc R U . . .
C57 C 0.2680(11) 0.6189(6) 0.3184(7) 0.046(3) Uani 1 1 d . . . . .
H57 H 0.241294 0.614512 0.261788 0.055 Uiso 1 1 calc R U . . .
O9 O 0.0942(8) 0.5602(6) 0.1095(5) 0.067(2) Uani 1 1 d . . . . .
H9A H 0.175691 0.565632 0.116290 0.101 Uiso 1 1 calc R U . . .
C58 C 0.0361(12) 0.5494(7) 0.0284(7) 0.063(3) Uani 1 1 d . . . . .
H58A H 0.107284 0.578853 0.006188 0.075 Uiso 1 1 calc R U . . .
H58B H -0.030699 0.578330 0.027503 0.075 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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5.00 -1.00 1.00 0.1040
-5.00 1.00 5.00 0.0950
-3.00 5.00 3.00 0.0680
-3.00 -2.00 -3.00 0.0850
-2.00 -5.00 -2.00 0.0600
-2.00 0.00 5.00 0.0640
-1.00 5.00 -5.00 0.0720
-1.00 4.00 5.00 0.0310
-1.00 5.00 1.00 0.0380
-1.00 -2.00 -5.00 0.0600
-1.00 2.00 -5.00 0.0730
0.00 3.00 -5.00 0.0790
0.00 -3.00 5.00 0.0250
0.00 4.00 -5.00 0.0730
0.00 3.00 -1.00 0.0480
0.00 5.00 1.00 0.0350
0.00 3.00 2.00 0.0250
0.00 -3.00 -4.00 0.0590
0.00 -5.00 4.00 0.0370
1.00 5.00 -2.00 0.0610
1.00 -1.00 2.00 0.0310
1.00 -3.00 3.00 0.0190
1.00 -4.00 2.00 0.0220
1.00 -2.00 -5.00 0.0810
1.00 -5.00 -3.00 0.0520
2.00 3.00 4.00 0.0280
2.00 0.00 -1.00 0.0950
2.00 -4.00 5.00 0.0210
2.00 -1.00 -2.00 0.1000
2.00 -1.00 -5.00 0.0960
4.00 -5.00 -4.00 0.0890
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
O3 Cu1 N1 103.0(3) . . ?
O3 Cu1 N3 95.1(3) . . ?
N1 Cu1 N3 161.9(3) . . ?
N2 Cu1 O3 175.2(4) . . ?
N2 Cu1 N1 80.8(4) . . ?
N2 Cu1 N3 81.1(4) . . ?
O5 Cu2 O7 90.8(3) . . ?
O5 Cu2 N4 94.4(3) . . ?
O5 Cu2 N6 104.3(3) . . ?
N4 Cu2 O7 94.3(3) . . ?
N5 Cu2 O5 169.0(3) . . ?
N5 Cu2 O7 98.9(3) . . ?
N5 Cu2 N4 79.6(3) . . ?
N5 Cu2 N6 80.7(3) . . ?
N6 Cu2 O7 92.5(3) . . ?
N6 Cu2 N4 160.0(3) . . ?
O1 Cu3 O8 92.1(3) 2_666 . ?
O1 Cu3 N7 101.1(3) 2_666 . ?
O1 Cu3 N9 97.1(3) 2_666 . ?
N7 Cu3 O8 96.7(3) . . ?
N7 Cu3 N9 160.8(3) . . ?
N8 Cu3 O1 169.5(3) . 2_666 ?
N8 Cu3 O8 97.8(3) . . ?
N8 Cu3 N7 81.1(4) . . ?
N8 Cu3 N9 79.9(3) . . ?
N9 Cu3 O8 88.5(3) . . ?
C13 O1 Cu3 132.4(6) . 2_666 ?
C26 O3 Cu1 133.2(6) . . ?
C51 O5 Cu2 133.8(6) . . ?
Cu2 O7 H7A 110.0 . . ?
Cu2 O7 H7B 109.9 . . ?
H7A O7 H7B 103.9 . . ?
Cu3 O8 H8A 109.2 . . ?
Cu3 O8 H8B 110.2 . . ?
H8A O8 H8B 103.7 . . ?
C1 N1 Cu1 124.0(7) . . ?
C7 N1 Cu1 114.9(7) . . ?
C7 N1 C1 121.0(9) . . ?
C8 N2 Cu1 119.0(7) . . ?
C8 N2 C12 122.2(9) . . ?
C12 N2 Cu1 118.7(7) . . ?
C13 N3 Cu1 114.0(7) . . ?
C13 N3 C14 119.2(9) . . ?
C14 N3 Cu1 125.8(6) . . ?
C20 N4 Cu2 126.5(6) . . ?
C26 N4 Cu2 113.3(6) . . ?
C26 N4 C20 119.8(8) . . ?
C27 N5 Cu2 119.9(6) . . ?
C27 N5 C31 121.7(8) . . ?
C31 N5 Cu2 118.4(6) . . ?
C32 N6 Cu2 114.9(6) . . ?
C32 N6 C33 119.4(8) . . ?
C33 N6 Cu2 125.7(6) . . ?
C39 N7 Cu3 125.5(6) . . ?
C45 N7 Cu3 114.2(7) . . ?
C45 N7 C39 120.3(8) . . ?
C46 N8 Cu3 118.4(8) . . ?
C46 N8 C50 122.2(9) . . ?
C50 N8 Cu3 119.2(7) . . ?
C51 N9 Cu3 114.9(6) . . ?
C51 N9 C52 118.4(8) . . ?
C52 N9 Cu3 125.4(7) . . ?
C2 C1 N1 124.1(10) . . ?
C6 C1 N1 117.4(10) . . ?
C6 C1 C2 118.1(10) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.7(11) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(11) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(11) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(11) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.8(11) . . ?
C5 C6 H6 120.1 . . ?
O2 C7 N1 128.5(10) . . ?
O2 C7 C8 119.5(10) . . ?
N1 C7 C8 112.0(10) . . ?
N2 C8 C7 113.2(9) . . ?
N2 C8 C9 120.2(10) . . ?
C9 C8 C7 126.6(11) . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.3(11) . . ?
C10 C9 H9 120.9 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(11) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.3(10) . . ?
C12 C11 H11 120.4 . . ?
N2 C12 C11 120.2(10) . . ?
N2 C12 C13 112.3(8) . . ?
C11 C12 C13 127.4(10) . . ?
O1 C13 N3 130.2(10) . . ?
O1 C13 C12 116.1(9) . . ?
N3 C13 C12 113.7(9) . . ?
C15 C14 N3 123.7(9) . . ?
C15 C14 C19 118.7(11) . . ?
C19 C14 N3 117.3(10) . . ?
C14 C15 H15 118.3 . . ?
C16 C15 C14 123.4(10) . . ?
C16 C15 H15 118.3 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(12) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 121.4 . . ?
C18 C17 C16 117.3(12) . . ?
C18 C17 H17 121.4 . . ?
C17 C18 H18 118.2 . . ?
C17 C18 C19 123.5(12) . . ?
C19 C18 H18 118.2 . . ?
C14 C19 H19 121.6 . . ?
C18 C19 C14 116.9(11) . . ?
C18 C19 H19 121.6 . . ?
C21 C20 N4 120.6(9) . . ?
C21 C20 C25 119.0(9) . . ?
C25 C20 N4 120.4(9) . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.5(10) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.1(10) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.7(10) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(11) . . ?
C25 C24 H24 120.1 . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.9(10) . . ?
C24 C25 H25 119.6 . . ?
O3 C26 N4 129.7(9) . . ?
O3 C26 C27 116.0(8) . . ?
N4 C26 C27 114.3(9) . . ?
N5 C27 C26 112.8(8) . . ?
N5 C27 C28 121.8(9) . . ?
C28 C27 C26 125.4(9) . . ?
C27 C28 H28 121.2 . . ?
C27 C28 C29 117.5(10) . . ?
C29 C28 H28 121.2 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.1(9) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 121.2 . . ?
C31 C30 C29 117.6(9) . . ?
C31 C30 H30 121.2 . . ?
N5 C31 C30 120.3(9) . . ?
N5 C31 C32 112.9(8) . . ?
C30 C31 C32 126.8(9) . . ?
O4 C32 N6 128.3(9) . . ?
O4 C32 C31 118.6(9) . . ?
N6 C32 C31 113.1(8) . . ?
C34 C33 N6 118.1(10) . . ?
C34 C33 C38 118.0(10) . . ?
C38 C33 N6 123.7(10) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(11) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(10) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.1(11) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(11) . . ?
C38 C37 H37 120.1 . . ?
C33 C38 H38 119.5 . . ?
C37 C38 C33 121.1(10) . . ?
C37 C38 H38 119.5 . . ?
C40 C39 N7 121.5(11) . . ?
C44 C39 N7 119.4(11) . . ?
C44 C39 C40 119.1(11) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.3(12) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 120.9(13) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.5(13) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.9 . . ?
C44 C43 C42 118.2(12) . . ?
C44 C43 H43 120.9 . . ?
C39 C44 C43 121.9(12) . . ?
C39 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
O6 C45 N7 128.7(10) . . ?
O6 C45 C46 118.2(9) . . ?
N7 C45 C46 113.1(9) . . ?
N8 C46 C45 113.2(9) . . ?
N8 C46 C47 118.9(10) . . ?
C47 C46 C45 127.8(9) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.8(9) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.8(11) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 120.7 . . ?
C50 C49 C48 118.7(11) . . ?
C50 C49 H49 120.7 . . ?
N8 C50 C49 120.7(9) . . ?
N8 C50 C51 113.4(10) . . ?
C49 C50 C51 125.6(10) . . ?
O5 C51 N9 130.7(8) . . ?
O5 C51 C50 116.8(10) . . ?
N9 C51 C50 112.5(9) . . ?
C53 C52 N9 121.4(9) . . ?
C53 C52 C57 119.7(9) . . ?
C57 C52 N9 118.6(9) . . ?
C52 C53 H53 119.3 . . ?
C52 C53 C54 121.3(10) . . ?
C54 C53 H53 119.3 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0(10) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.1(10) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.4 . . ?
C55 C56 C57 119.2(11) . . ?
C57 C56 H56 120.4 . . ?
C52 C57 C56 119.6(10) . . ?
C52 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C58 O9 H9A 109.5 . . ?
O9 C58 C58 111.8(12) . 2_565 ?
O9 C58 H58A 109.3 . . ?
O9 C58 H58B 109.3 . . ?
C58 C58 H58A 109.3 2_565 . ?
C58 C58 H58B 109.3 2_565 . ?
H58A C58 H58B 107.9 . . ?
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 O3 1.893(7) . ?
Cu1 N1 2.010(8) . ?
Cu1 N2 1.880(8) . ?
Cu1 N3 2.014(8) . ?
Cu2 O5 1.910(6) . ?
Cu2 O7 2.340(7) . ?
Cu2 N4 2.068(7) . ?
Cu2 N5 1.906(7) . ?
Cu2 N6 2.015(7) . ?
Cu3 O1 1.913(7) 2_666 ?
Cu3 O8 2.394(6) . ?
Cu3 N7 2.031(8) . ?
Cu3 N8 1.894(8) . ?
Cu3 N9 2.065(8) . ?
O1 C13 1.273(11) . ?
O2 C7 1.246(13) . ?
O3 C26 1.271(11) . ?
O4 C32 1.242(11) . ?
O5 C51 1.253(11) . ?
O6 C45 1.246(10) . ?
O7 H7A 0.8831 . ?
O7 H7B 0.8816 . ?
O8 H8A 0.8869 . ?
O8 H8B 0.8873 . ?
N1 C1 1.412(13) . ?
N1 C7 1.333(13) . ?
N2 C8 1.325(12) . ?
N2 C12 1.342(12) . ?
N3 C13 1.325(11) . ?
N3 C14 1.435(13) . ?
N4 C20 1.432(11) . ?
N4 C26 1.325(11) . ?
N5 C27 1.321(11) . ?
N5 C31 1.343(11) . ?
N6 C32 1.335(11) . ?
N6 C33 1.421(12) . ?
N7 C39 1.427(13) . ?
N7 C45 1.330(12) . ?
N8 C46 1.340(11) . ?
N8 C50 1.344(12) . ?
N9 C51 1.319(12) . ?
N9 C52 1.450(11) . ?
C1 C2 1.400(15) . ?
C1 C6 1.399(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.365(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.502(14) . ?
C8 C9 1.380(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.412(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.363(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(13) . ?
C12 C13 1.490(14) . ?
C14 C15 1.371(14) . ?
C14 C19 1.408(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.355(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.400(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.365(13) . ?
C20 C25 1.376(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.371(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.490(12) . ?
C27 C28 1.360(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.399(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.369(12) . ?
C31 C32 1.496(13) . ?
C33 C34 1.393(14) . ?
C33 C38 1.393(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.373(14) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(15) . ?
C36 H36 0.9500 . ?
C36 C37 1.374(15) . ?
C37 H37 0.9500 . ?
C37 C38 1.375(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(14) . ?
C39 C44 1.365(14) . ?
C40 H40 0.9500 . ?
C40 C41 1.376(16) . ?
C41 H41 0.9500 . ?
C41 C42 1.356(16) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(16) . ?
C43 H43 0.9500 . ?
C43 C44 1.375(16) . ?
C44 H44 0.9500 . ?
C45 C46 1.504(14) . ?
C46 C47 1.375(14) . ?
C47 H47 0.9500 . ?
C47 C48 1.374(14) . ?
C48 H48 0.9500 . ?
C48 C49 1.390(13) . ?
C49 H49 0.9500 . ?
C49 C50 1.350(14) . ?
C50 C51 1.508(13) . ?
C52 C53 1.363(13) . ?
C52 C57 1.383(13) . ?
C53 H53 0.9500 . ?
C53 C54 1.379(13) . ?
C54 H54 0.9500 . ?
C54 C55 1.369(15) . ?
C55 H55 0.9500 . ?
C55 C56 1.395(15) . ?
C56 H56 0.9500 . ?
C56 C57 1.407(13) . ?
C57 H57 0.9500 . ?
O9 H9A 0.8400 . ?
O9 C58 1.370(12) . ?
C58 C58 1.54(2) 2_565 ?
C58 H58A 0.9900 . ?
C58 H58B 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 O3 C26 N4 14.7(16) . . . . ?
Cu1 O3 C26 C27 -167.8(6) . . . . ?
Cu1 N1 C1 C2 -132.0(10) . . . . ?
Cu1 N1 C1 C6 41.2(13) . . . . ?
Cu1 N1 C7 O2 177.9(10) . . . . ?
Cu1 N1 C7 C8 -3.1(11) . . . . ?
Cu1 N2 C8 C7 -0.6(12) . . . . ?
Cu1 N2 C8 C9 -179.9(8) . . . . ?
Cu1 N2 C12 C11 177.9(7) . . . . ?
Cu1 N2 C12 C13 0.4(10) . . . . ?
Cu1 N3 C13 O1 -177.0(8) . . . . ?
Cu1 N3 C13 C12 4.3(10) . . . . ?
Cu1 N3 C14 C15 112.7(9) . . . . ?
Cu1 N3 C14 C19 -60.5(11) . . . . ?
Cu2 O5 C51 N9 -8.5(15) . . . . ?
Cu2 O5 C51 C50 172.5(5) . . . . ?
Cu2 N4 C20 C21 -119.3(9) . . . . ?
Cu2 N4 C20 C25 58.7(12) . . . . ?
Cu2 N4 C26 O3 177.0(9) . . . . ?
Cu2 N4 C26 C27 -0.6(10) . . . . ?
Cu2 N5 C27 C26 -1.2(11) . . . . ?
Cu2 N5 C27 C28 179.6(8) . . . . ?
Cu2 N5 C31 C30 -179.6(8) . . . . ?
Cu2 N5 C31 C32 1.2(11) . . . . ?
Cu2 N6 C32 O4 177.3(9) . . . . ?
Cu2 N6 C32 C31 -2.6(11) . . . . ?
Cu2 N6 C33 C34 -36.9(12) . . . . ?
Cu2 N6 C33 C38 138.6(8) . . . . ?
Cu3 O1 C13 N3 -11.0(15) 2_666 . . . ?
Cu3 O1 C13 C12 167.8(6) 2_666 . . . ?
Cu3 N7 C39 C40 -131.1(8) . . . . ?
Cu3 N7 C39 C44 46.4(12) . . . . ?
Cu3 N7 C45 O6 -180.0(7) . . . . ?
Cu3 N7 C45 C46 -0.8(9) . . . . ?
Cu3 N8 C46 C45 2.9(10) . . . . ?
Cu3 N8 C46 C47 -173.3(7) . . . . ?
Cu3 N8 C50 C49 174.5(7) . . . . ?
Cu3 N8 C50 C51 -0.7(10) . . . . ?
Cu3 N9 C51 O5 -179.7(8) . . . . ?
Cu3 N9 C51 C50 -0.7(9) . . . . ?
Cu3 N9 C52 C53 117.1(9) . . . . ?
Cu3 N9 C52 C57 -56.5(11) . . . . ?
O1 Cu3 N8 C46 100.4(18) 2_666 . . . ?
O1 Cu3 N8 C50 -74(2) 2_666 . . . ?
O2 C7 C8 N2 -178.5(10) . . . . ?
O2 C7 C8 C9 0.8(17) . . . . ?
O3 C26 C27 N5 -176.8(9) . . . . ?
O3 C26 C27 C28 2.4(15) . . . . ?
O6 C45 C46 N8 178.0(8) . . . . ?
O6 C45 C46 C47 -6.2(14) . . . . ?
O8 Cu3 N8 C46 -98.2(7) . . . . ?
O8 Cu3 N8 C50 87.3(7) . . . . ?
N1 Cu1 O3 C26 61.5(9) . . . . ?
N1 Cu1 N2 C8 -0.9(8) . . . . ?
N1 Cu1 N2 C12 -180.0(8) . . . . ?
N1 C1 C2 C3 173.5(11) . . . . ?
N1 C1 C6 C5 -173.9(10) . . . . ?
N1 C7 C8 N2 2.5(13) . . . . ?
N1 C7 C8 C9 -178.2(10) . . . . ?
N2 C8 C9 C10 0.5(16) . . . . ?
N2 C12 C13 O1 177.9(8) . . . . ?
N2 C12 C13 N3 -3.1(11) . . . . ?
N3 Cu1 O3 C26 -119.0(9) . . . . ?
N3 Cu1 N2 C8 -179.5(8) . . . . ?
N3 Cu1 N2 C12 1.5(7) . . . . ?
N3 C14 C15 C16 -177.1(9) . . . . ?
N3 C14 C19 C18 176.6(9) . . . . ?
N4 C20 C21 C22 -179.7(9) . . . . ?
N4 C20 C25 C24 179.2(10) . . . . ?
N4 C26 C27 N5 1.1(12) . . . . ?
N4 C26 C27 C28 -179.7(10) . . . . ?
N5 C27 C28 C29 1.2(16) . . . . ?
N5 C31 C32 O4 -178.9(9) . . . . ?
N5 C31 C32 N6 1.0(13) . . . . ?
N6 C33 C34 C35 178.1(9) . . . . ?
N6 C33 C38 C37 -177.7(9) . . . . ?
N7 Cu3 N8 C46 -2.7(6) . . . . ?
N7 Cu3 N8 C50 -177.1(7) . . . . ?
N7 C39 C40 C41 176.0(9) . . . . ?
N7 C39 C44 C43 -176.9(10) . . . . ?
N7 C45 C46 N8 -1.2(11) . . . . ?
N7 C45 C46 C47 174.6(9) . . . . ?
N8 C46 C47 C48 -2.4(14) . . . . ?
N8 C50 C51 O5 -179.9(8) . . . . ?
N8 C50 C51 N9 0.9(11) . . . . ?
N9 Cu3 N8 C46 174.7(7) . . . . ?
N9 Cu3 N8 C50 0.2(6) . . . . ?
N9 C52 C53 C54 -176.7(9) . . . . ?
N9 C52 C57 C56 175.7(9) . . . . ?
C1 N1 C7 O2 1.6(18) . . . . ?
C1 N1 C7 C8 -179.5(9) . . . . ?
C1 C2 C3 C4 -0.7(19) . . . . ?
C2 C1 C6 C5 -0.3(17) . . . . ?
C2 C3 C4 C5 1.0(19) . . . . ?
C3 C4 C5 C6 -1.0(19) . . . . ?
C4 C5 C6 C1 0.6(19) . . . . ?
C6 C1 C2 C3 0.4(17) . . . . ?
C7 N1 C1 C2 43.9(16) . . . . ?
C7 N1 C1 C6 -142.9(11) . . . . ?
C7 C8 C9 C10 -178.8(10) . . . . ?
C8 N2 C12 C11 -1.2(15) . . . . ?
C8 N2 C12 C13 -178.7(9) . . . . ?
C8 C9 C10 C11 1.9(17) . . . . ?
C9 C10 C11 C12 -3.9(17) . . . . ?
C10 C11 C12 N2 3.6(15) . . . . ?
C10 C11 C12 C13 -179.3(10) . . . . ?
C11 C12 C13 O1 0.6(14) . . . . ?
C11 C12 C13 N3 179.6(9) . . . . ?
C12 N2 C8 C7 178.5(9) . . . . ?
C12 N2 C8 C9 -0.9(15) . . . . ?
C13 N3 C14 C15 -55.4(12) . . . . ?
C13 N3 C14 C19 131.5(9) . . . . ?
C14 N3 C13 O1 -7.6(14) . . . . ?
C14 N3 C13 C12 173.6(8) . . . . ?
C14 C15 C16 C17 1.4(16) . . . . ?
C15 C14 C19 C18 3.1(14) . . . . ?
C15 C16 C17 C18 2.0(16) . . . . ?
C16 C17 C18 C19 -2.8(18) . . . . ?
C17 C18 C19 C14 0.3(16) . . . . ?
C19 C14 C15 C16 -4.1(15) . . . . ?
C20 N4 C26 O3 2.9(16) . . . . ?
C20 N4 C26 C27 -174.7(8) . . . . ?
C20 C21 C22 C23 -0.4(16) . . . . ?
C21 C20 C25 C24 -2.7(16) . . . . ?
C21 C22 C23 C24 -1.1(17) . . . . ?
C22 C23 C24 C25 0.7(18) . . . . ?
C23 C24 C25 C20 1.2(17) . . . . ?
C25 C20 C21 C22 2.2(15) . . . . ?
C26 N4 C20 C21 54.0(13) . . . . ?
C26 N4 C20 C25 -128.0(10) . . . . ?
C26 C27 C28 C29 -177.9(10) . . . . ?
C27 N5 C31 C30 1.6(15) . . . . ?
C27 N5 C31 C32 -177.6(9) . . . . ?
C27 C28 C29 C30 -0.9(16) . . . . ?
C28 C29 C30 C31 0.9(17) . . . . ?
C29 C30 C31 N5 -1.2(16) . . . . ?
C29 C30 C31 C32 177.9(10) . . . . ?
C30 C31 C32 O4 2.0(17) . . . . ?
C30 C31 C32 N6 -178.1(10) . . . . ?
C31 N5 C27 C26 177.6(8) . . . . ?
C31 N5 C27 C28 -1.6(15) . . . . ?
C32 N6 C33 C34 141.5(10) . . . . ?
C32 N6 C33 C38 -43.1(14) . . . . ?
C33 N6 C32 O4 -1.2(17) . . . . ?
C33 N6 C32 C31 178.9(9) . . . . ?
C33 C34 C35 C36 -1.1(17) . . . . ?
C34 C33 C38 C37 -2.3(15) . . . . ?
C34 C35 C36 C37 -0.4(17) . . . . ?
C35 C36 C37 C38 0.6(17) . . . . ?
C36 C37 C38 C33 0.8(16) . . . . ?
C38 C33 C34 C35 2.4(15) . . . . ?
C39 N7 C45 O6 3.3(14) . . . . ?
C39 N7 C45 C46 -177.6(8) . . . . ?
C39 C40 C41 C42 2.5(16) . . . . ?
C40 C39 C44 C43 0.7(16) . . . . ?
C40 C41 C42 C43 -2.5(18) . . . . ?
C41 C42 C43 C44 1.6(18) . . . . ?
C42 C43 C44 C39 -0.7(17) . . . . ?
C44 C39 C40 C41 -1.6(15) . . . . ?
C45 N7 C39 C40 45.2(13) . . . . ?
C45 N7 C39 C44 -137.3(9) . . . . ?
C45 C46 C47 C48 -177.9(9) . . . . ?
C46 N8 C50 C49 0.3(14) . . . . ?
C46 N8 C50 C51 -174.9(8) . . . . ?
C46 C47 C48 C49 2.5(15) . . . . ?
C47 C48 C49 C50 -1.2(15) . . . . ?
C48 C49 C50 N8 -0.2(14) . . . . ?
C48 C49 C50 C51 174.4(9) . . . . ?
C49 C50 C51 O5 5.2(14) . . . . ?
C49 C50 C51 N9 -174.0(9) . . . . ?
C50 N8 C46 C45 177.2(8) . . . . ?
C50 N8 C46 C47 1.0(13) . . . . ?
C51 N9 C52 C53 -49.3(12) . . . . ?
C51 N9 C52 C57 137.1(9) . . . . ?
C52 N9 C51 O5 -11.9(14) . . . . ?
C52 N9 C51 C50 167.1(7) . . . . ?
C52 C53 C54 C55 1.5(16) . . . . ?
C53 C52 C57 C56 2.0(15) . . . . ?
C53 C54 C55 C56 1.2(17) . . . . ?
C54 C55 C56 C57 -2.2(17) . . . . ?
C55 C56 C57 C52 0.6(16) . . . . ?
C57 C52 C53 C54 -3.1(15) . . . . ?
