#------------------------------------------------------------------------------
#$Date: 2024-07-05 20:42:58 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293215 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/32/7063206.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_7063206
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         'C130 H76 Cu6 N32 O14, 4(C2 H3 N)'
_chemical_formula_sum            'C138 H88 Cu6 N36 O14'
_chemical_formula_weight         2855.68
_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                106.667(3)
_cell_angle_beta                 95.920(3)
_cell_angle_gamma                110.424(3)
_cell_formula_units_Z            1
_cell_length_a                   14.4764(11)
_cell_length_b                   15.1477(11)
_cell_length_c                   16.4380(10)
_cell_measurement_reflns_used    9356
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.35
_cell_volume                     3152.1(4)
_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)'
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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  0.1107
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            162903
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.430
_diffrn_reflns_theta_min         2.031
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6027
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1432 before and 0.0849 after correction.
The Ratio of minimum to maximum transmission is 0.8082.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       needle
_exptl_crystal_F_000             1454
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.096
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     880
_refine_ls_number_reflns         15772
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0604P)²+4.0233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1448
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12159
_reflns_number_total             15772
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj01330a2.cif
_cod_data_source_block           Complex2_23mbb_bracken_cu
_cod_depositor_comments
'Adding full bibliography for 7063204--7063206.cif.'
_cod_database_code               7063206
_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   0.904
_shelx_estimated_absorpt_t_min   0.768
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Cu2-H7A \\sim Cu2-H7B
 with sigma of 0.02
3.a Free rotating group:
 O7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C16(H16),
 C17(H17), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26), C27(H27), C31(H31),
  C32(H32), C33(H33), C37(H37), C38(H38), C40(H40), C41(H41), C44(H44),
 C45(H45), C47(H47), C48(H48), C52(H52), C53(H53), C54(H54), C58(H58), C59(H59),
  C61(H61), C62(H62)
3.c Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C)
;
_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 0.38571(3) 0.52942(2) 0.80688(2) 0.02083(9) Uani 1 1 d . . . . .
Cu2 Cu 0.24461(3) 0.16957(3) 0.54020(2) 0.02096(9) Uani 1 1 d D . . . .
Cu3 Cu 0.45799(3) 0.14175(2) 0.28773(2) 0.02048(9) Uani 1 1 d . . . . .
O1 O 0.62024(18) 0.66293(18) 1.02047(15) 0.0337(5) Uani 1 1 d . . . . .
O2 O 0.35212(15) 0.25343(15) 0.64230(13) 0.0230(4) Uani 1 1 d . . . . .
O3 O -0.05551(16) 0.10195(18) 0.53448(15) 0.0317(5) Uani 1 1 d . . . . .
O4 O 0.32713(15) 0.13891(16) 0.30452(13) 0.0238(4) Uani 1 1 d . . . . .
O5 O 0.57260(18) -0.05619(18) 0.33097(17) 0.0356(5) Uani 1 1 d . . . . .
O6 O 0.65602(15) 0.39183(15) 0.25299(13) 0.0234(4) Uani 1 1 d . . . . .
O7 O 0.25905(17) 0.02837(17) 0.54581(16) 0.0305(5) Uani 1 1 d G . . . .
H7A H 0.203977 -0.024532 0.535891 0.046 Uiso 1 1 d DG U . . .
H7B H 0.298896 0.029585 0.589874 0.046 Uiso 1 1 d DG U . . .
N1 N 0.47789(19) 0.63609(18) 0.91953(16) 0.0230(5) Uani 1 1 d . . . . .
N2 N 0.4078(3) 1.0533(2) 1.13227(19) 0.0383(7) Uani 1 1 d . . . . .
N3 N 0.46381(19) 0.45914(18) 0.83566(15) 0.0220(5) Uani 1 1 d . . . . .
N4 N 0.32774(18) 0.40192(18) 0.69986(15) 0.0217(5) Uani 1 1 d . . . . .
N5 N 0.0200(3) 0.3711(4) 0.3444(3) 0.0837(17) Uani 1 1 d . . . . .
N6 N 0.11725(19) 0.14668(19) 0.58676(16) 0.0242(5) Uani 1 1 d . . . . .
N7 N 0.1064(3) 0.1752(4) 1.0048(3) 0.0805(16) Uani 1 1 d . . . . .
N8 N 0.14826(18) 0.12649(18) 0.43287(16) 0.0217(5) Uani 1 1 d . . . . .
N9 N 0.33938(18) 0.18394(18) 0.45553(16) 0.0224(5) Uani 1 1 d . . . . .
N10 N 0.8501(3) 0.3537(4) 0.5460(3) 0.0793(15) Uani 1 1 d . . . . .
N11 N 0.50715(18) 0.27543(18) 0.26645(16) 0.0216(5) Uani 1 1 d . . . . .
N12 N 0.2071(3) 0.5175(4) 0.2044(4) 0.0765(15) Uani 1 1 d . . . . .
N13 N 0.59805(18) 0.16723(18) 0.29448(16) 0.0224(5) Uani 1 1 d . . . . .
N14 N 0.45933(19) 0.01662(18) 0.30768(17) 0.0238(5) Uani 1 1 d . . . . .
N15 N 0.0251(2) -0.3858(3) 0.2424(3) 0.0504(9) Uani 1 1 d . . . . .
N16 N 0.2429(2) 0.4840(2) 0.86094(19) 0.0348(6) Uani 1 1 d . . . . .
C1 C 0.4709(2) 0.7283(2) 0.96041(19) 0.0256(6) Uani 1 1 d . . . . .
C2 C 0.3777(3) 0.7340(2) 0.9416(2) 0.0309(7) Uani 1 1 d . . . . .
H2 H 0.323353 0.678201 0.899334 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3627(3) 0.8191(3) 0.9831(2) 0.0331(7) Uani 1 1 d . . . . .
H3 H 0.297954 0.820997 0.970645 0.040 Uiso 1 1 calc R U . . .
C4 C 0.4428(3) 0.9028(2) 1.0436(2) 0.0300(7) Uani 1 1 d . . . . .
C5 C 0.5372(3) 0.8997(2) 1.0606(2) 0.0343(7) Uani 1 1 d . . . . .
H5 H 0.591997 0.956748 1.101062 0.041 Uiso 1 1 calc R U . . .
C6 C 0.5521(3) 0.8139(2) 1.0188(2) 0.0320(7) Uani 1 1 d . . . . .
H6 H 0.617464 0.812985 1.029722 0.038 Uiso 1 1 calc R U . . .
C7 C 0.4240(3) 0.9879(2) 1.0913(2) 0.0335(7) Uani 1 1 d . . . . .
C8 C 0.5508(2) 0.6126(2) 0.95545(19) 0.0245(6) Uani 1 1 d . . . . .
C9 C 0.5384(2) 0.5070(2) 0.90653(18) 0.0234(6) Uani 1 1 d . . . . .
C10 C 0.5987(2) 0.4599(2) 0.92865(19) 0.0276(6) Uani 1 1 d . . . . .
H10 H 0.652340 0.493278 0.979259 0.033 Uiso 1 1 calc R U . . .
C11 C 0.5789(2) 0.3631(3) 0.8753(2) 0.0295(6) Uani 1 1 d . . . . .
H11 H 0.617987 0.328805 0.890539 0.035 Uiso 1 1 calc R U . . .
C12 C 0.5024(2) 0.3153(2) 0.79937(19) 0.0265(6) Uani 1 1 d . . . . .
H12 H 0.488968 0.249350 0.761808 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4467(2) 0.3683(2) 0.78118(18) 0.0213(5) Uani 1 1 d . . . . .
C14 C 0.3675(2) 0.3357(2) 0.70024(18) 0.0209(5) Uani 1 1 d . . . . .
C15 C 0.2615(2) 0.3907(2) 0.62433(19) 0.0231(6) Uani 1 1 d . . . . .
C16 C 0.1686(2) 0.3962(2) 0.6309(2) 0.0307(7) Uani 1 1 d . . . . .
H16 H 0.148145 0.402692 0.684646 0.037 Uiso 1 1 calc R U . . .
C17 C 0.1058(3) 0.3923(3) 0.5594(3) 0.0399(8) Uani 1 1 d . . . . .
H17 H 0.042095 0.395608 0.563878 0.048 Uiso 1 1 calc R U . . .
C18 C 0.1363(3) 0.3834(3) 0.4809(2) 0.0397(9) Uani 1 1 d . . . . .
C19 C 0.2292(3) 0.3783(2) 0.4736(2) 0.0340(7) Uani 1 1 d . . . . .
H19 H 0.249867 0.372465 0.419988 0.041 Uiso 1 1 calc R U . . .
C20 C 0.2916(3) 0.3818(2) 0.5456(2) 0.0276(6) Uani 1 1 d . . . . .
H20 H 0.355156 0.378148 0.541140 0.033 Uiso 1 1 calc R U . . .
C21 C 0.0714(3) 0.3784(3) 0.4054(3) 0.0576(13) Uani 1 1 d . . . . .
C22 C 0.1132(2) 0.1551(2) 0.6741(2) 0.0270(6) Uani 1 1 d . . . . .
C23 C 0.1902(2) 0.1446(3) 0.7245(2) 0.0315(7) Uani 1 1 d . . . . .
H23 H 0.242364 0.131820 0.699160 0.038 Uiso 1 1 calc R U . . .
C24 C 0.1913(3) 0.1525(3) 0.8104(2) 0.0394(8) Uani 1 1 d . . . . .
H24 H 0.244433 0.146151 0.844072 0.047 Uiso 1 1 calc R U . . .
C25 C 0.1145(3) 0.1697(3) 0.8472(2) 0.0428(9) Uani 1 1 d . . . . .
C26 C 0.0394(3) 0.1824(4) 0.7988(2) 0.0479(10) Uani 1 1 d . . . . .
H26 H -0.012466 0.195569 0.824536 0.058 Uiso 1 1 calc R U . . .
C27 C 0.0391(3) 0.1761(3) 0.7134(2) 0.0390(8) Uani 1 1 d . . . . .
H27 H -0.012215 0.186204 0.681160 0.047 Uiso 1 1 calc R U . . .
C28 C 0.1122(3) 0.1737(4) 0.9355(3) 0.0567(12) Uani 1 1 d . . . . .
C29 C 0.0331(2) 0.1207(2) 0.52682(19) 0.0242(6) Uani 1 1 d . . . . .
C30 C 0.0537(2) 0.1126(2) 0.43718(19) 0.0233(6) Uani 1 1 d . . . . .
C31 C -0.0156(2) 0.0943(3) 0.3637(2) 0.0310(7) Uani 1 1 d . . . . .
H31 H -0.083859 0.083634 0.365915 0.037 Uiso 1 1 calc R U . . .
C32 C 0.0160(3) 0.0918(3) 0.2870(2) 0.0342(7) Uani 1 1 d . . . . .
H32 H -0.030587 0.079840 0.235909 0.041 Uiso 1 1 calc R U . . .
C33 C 0.1159(2) 0.1069(2) 0.2841(2) 0.0292(6) Uani 1 1 d . . . . .
H33 H 0.138460 0.104459 0.231597 0.035 Uiso 1 1 calc R U . . .
C34 C 0.1811(2) 0.1253(2) 0.36003(18) 0.0224(5) Uani 1 1 d . . . . .
C35 C 0.2926(2) 0.1513(2) 0.37304(18) 0.0210(5) Uani 1 1 d . . . . .
C36 C 0.4463(2) 0.2226(2) 0.47984(18) 0.0222(5) Uani 1 1 d . . . . .
C37 C 0.4945(2) 0.1804(3) 0.5258(2) 0.0337(7) Uani 1 1 d . . . . .
H37 H 0.455405 0.126059 0.542117 0.040 Uiso 1 1 calc R U . . .
C38 C 0.5984(3) 0.2174(3) 0.5476(3) 0.0405(8) Uani 1 1 d . . . . .
H38 H 0.630987 0.187977 0.578333 0.049 Uiso 1 1 calc R U . . .
C39 C 0.6564(2) 0.2981(3) 0.5245(2) 0.0366(8) Uani 1 1 d . . . . .
C40 C 0.6094(2) 0.3441(3) 0.4836(2) 0.0312(7) Uani 1 1 d . . . . .
H40 H 0.648483 0.400870 0.470251 0.037 Uiso 1 1 calc R U . . .
C41 C 0.5047(2) 0.3069(2) 0.46226(19) 0.0252(6) Uani 1 1 d . . . . .
H41 H 0.472264 0.339364 0.435226 0.030 Uiso 1 1 calc R U . . .
C42 C 0.7654(3) 0.3308(4) 0.5394(3) 0.0497(10) Uani 1 1 d . . . . .
C43 C 0.3728(2) -0.0693(2) 0.2990(2) 0.0244(6) Uani 1 1 d . . . . .
C44 C 0.3084(2) -0.0652(2) 0.3555(2) 0.0264(6) Uani 1 1 d . . . . .
H44 H 0.325105 -0.005093 0.403365 0.032 Uiso 1 1 calc R U . . .
C45 C 0.2200(2) -0.1474(2) 0.3434(2) 0.0292(6) Uani 1 1 d . . . . .
H45 H 0.176634 -0.143561 0.382683 0.035 Uiso 1 1 calc R U . . .
C46 C 0.1950(2) -0.2357(2) 0.2732(2) 0.0286(6) Uani 1 1 d . . . . .
C47 C 0.2593(3) -0.2411(2) 0.2164(2) 0.0336(7) Uani 1 1 d . . . . .
H47 H 0.242704 -0.301493 0.168909 0.040 Uiso 1 1 calc R U . . .
C48 C 0.3477(3) -0.1583(2) 0.2292(2) 0.0307(7) Uani 1 1 d . . . . .
H48 H 0.391393 -0.162242 0.190222 0.037 Uiso 1 1 calc R U . . .
C49 C 0.1012(3) -0.3207(3) 0.2573(2) 0.0356(7) Uani 1 1 d . . . . .
C50 C 0.5499(2) 0.0116(2) 0.3175(2) 0.0261(6) Uani 1 1 d . . . . .
C51 C 0.6317(2) 0.1004(2) 0.3084(2) 0.0268(6) Uani 1 1 d . . . . .
C52 C 0.7306(3) 0.1143(3) 0.3101(3) 0.0405(9) Uani 1 1 d . . . . .
H52 H 0.754141 0.065276 0.317514 0.049 Uiso 1 1 calc R U . . .
C53 C 0.7959(3) 0.2009(3) 0.3009(3) 0.0429(9) Uani 1 1 d . . . . .
H53 H 0.865076 0.212307 0.303122 0.052 Uiso 1 1 calc R U . . .
C54 C 0.7600(2) 0.2715(3) 0.2883(2) 0.0339(7) Uani 1 1 d . . . . .
H54 H 0.803992 0.331995 0.283042 0.041 Uiso 1 1 calc R U . . .
C55 C 0.6586(2) 0.2506(2) 0.28376(19) 0.0225(5) Uani 1 1 d . . . . .
C56 C 0.6035(2) 0.3132(2) 0.26616(17) 0.0202(5) Uani 1 1 d . . . . .
C57 C 0.4450(2) 0.3273(2) 0.25667(19) 0.0222(5) Uani 1 1 d . . . . .
C58 C 0.3561(2) 0.2792(2) 0.1920(2) 0.0281(6) Uani 1 1 d . . . . .
H58 H 0.338587 0.212239 0.154647 0.034 Uiso 1 1 calc R U . . .
C59 C 0.2930(3) 0.3276(3) 0.1815(2) 0.0350(7) Uani 1 1 d . . . . .
H59 H 0.233057 0.294605 0.136442 0.042 Uiso 1 1 calc R U . . .
C60 C 0.3180(3) 0.4251(3) 0.2374(3) 0.0346(7) Uani 1 1 d . . . . .
C61 C 0.4044(3) 0.4733(2) 0.3038(2) 0.0311(7) Uani 1 1 d . . . . .
H61 H 0.420164 0.539320 0.342418 0.037 Uiso 1 1 calc R U . . .
C62 C 0.4682(2) 0.4244(2) 0.3136(2) 0.0255(6) Uani 1 1 d . . . . .
H62 H 0.527653 0.457190 0.359136 0.031 Uiso 1 1 calc R U . . .
C63 C 0.2552(3) 0.4772(3) 0.2215(3) 0.0494(10) Uani 1 1 d . . . . .
C64 C 0.1858(3) 0.4641(3) 0.9014(2) 0.0405(8) Uani 1 1 d . . . . .
C65 C 0.1142(4) 0.4396(5) 0.9561(3) 0.0800(19) Uani 1 1 d . . . . .
H65A H 0.045085 0.416963 0.922481 0.120 Uiso 1 1 calc R U . . .
H65B H 0.128834 0.499345 1.007054 0.120 Uiso 1 1 calc R U . . .
H65C H 0.120494 0.386043 0.975352 0.120 Uiso 1 1 calc R U . . .
N17 N 0.1051(5) 0.7004(8) 1.0157(4) 0.161(4) Uani 1 1 d . . . . .
C66 C 0.0783(4) 0.6790(6) 0.9449(4) 0.089(2) Uani 1 1 d . . . . .
C67 C 0.0450(6) 0.6515(6) 0.8527(4) 0.119(3) Uani 1 1 d . . . . .
H67A H 0.063849 0.712254 0.837087 0.178 Uiso 1 1 calc R U . . .
H67B H -0.028747 0.615037 0.835611 0.178 Uiso 1 1 calc R U . . .
H67C H 0.076940 0.608537 0.822225 0.178 Uiso 1 1 calc R U . . .
N18 N 0.1791(5) -0.0597(5) -0.1030(4) 0.1015(19) Uani 1 1 d . . . . .
C68 C 0.1681(5) -0.0426(5) -0.0341(4) 0.0756(16) Uani 1 1 d . . . . .
C69 C 0.1528(5) -0.0200(6) 0.0543(4) 0.087(2) Uani 1 1 d . . . . .
H69A H 0.087907 -0.013437 0.054902 0.130 Uiso 1 1 calc R U . . .
H69B H 0.207711 0.043072 0.092371 0.130 Uiso 1 1 calc R U . . .
H69C H 0.152589 -0.074465 0.075306 0.130 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 -4.00 3.00 0.0310
-5.00 -4.00 4.00 0.0300
-4.00 -2.00 1.00 0.0250
-1.00 0.00 -3.00 0.0490
-1.00 2.00 -2.00 0.0230
0.00 -1.00 1.00 0.0480
0.00 0.00 1.00 0.0990
0.00 0.00 -1.00 0.0610
1.00 -2.00 -5.00 0.0790
1.00 -1.00 5.00 0.0830
2.00 3.00 -4.00 0.0550
2.00 -1.00 1.00 0.0640
3.00 5.00 -4.00 0.0500
4.00 -1.00 4.00 0.0740
4.00 -3.00 2.00 0.0600
5.00 1.00 3.00 0.0800
5.00 3.00 -2.00 0.0510
5.00 0.00 -1.00 0.0490
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
O6 Cu1 N1 102.33(9) 2_666 . ?
O6 Cu1 N4 93.77(9) 2_666 . ?
O6 Cu1 N16 94.93(10) 2_666 . ?
N1 Cu1 N4 160.56(10) . . ?
N1 Cu1 N16 96.34(10) . . ?
N3 Cu1 O6 156.88(10) . 2_666 ?
N3 Cu1 N1 81.25(10) . . ?
N3 Cu1 N4 79.69(10) . . ?
N3 Cu1 N16 107.47(11) . . ?
N4 Cu1 N16 93.02(10) . . ?
O2 Cu2 O7 92.95(8) . . ?
O2 Cu2 N6 103.87(10) . . ?
O2 Cu2 N9 93.80(9) . . ?
N6 Cu2 O7 95.60(9) . . ?
N6 Cu2 N9 160.43(10) . . ?
N8 Cu2 O2 161.58(10) . . ?
N8 Cu2 O7 104.31(9) . . ?
N8 Cu2 N6 81.10(10) . . ?
N8 Cu2 N9 79.52(10) . . ?
N9 Cu2 O7 91.76(9) . . ?
O4 Cu3 N2 97.06(10) . 1_544 ?
O4 Cu3 N11 96.35(9) . . ?
O4 Cu3 N14 103.34(9) . . ?
N11 Cu3 N2 89.77(10) . 1_544 ?
N13 Cu3 O4 167.82(10) . . ?
N13 Cu3 N2 94.47(11) . 1_544 ?
N13 Cu3 N11 79.74(10) . . ?
N13 Cu3 N14 80.49(10) . . ?
N14 Cu3 N2 90.19(11) . 1_544 ?
N14 Cu3 N11 160.16(10) . . ?
C14 O2 Cu2 131.65(19) . . ?
C35 O4 Cu3 130.75(19) . . ?
C56 O6 Cu1 129.98(19) . 2_666 ?
Cu2 O7 H7A 118.3 . . ?
Cu2 O7 H7B 120.8 . . ?
H7A O7 H7B 104.5 . . ?
C1 N1 Cu1 125.3(2) . . ?
C8 N1 Cu1 114.29(19) . . ?
C8 N1 C1 120.4(2) . . ?
C7 N2 Cu3 129.9(3) . 1_566 ?
C9 N3 Cu1 117.8(2) . . ?
C9 N3 C13 122.7(3) . . ?
C13 N3 Cu1 119.28(19) . . ?
C14 N4 Cu1 115.08(19) . . ?
C14 N4 C15 121.3(2) . . ?
C15 N4 Cu1 122.86(18) . . ?
C22 N6 Cu2 124.7(2) . . ?
C29 N6 Cu2 114.4(2) . . ?
C29 N6 C22 120.9(3) . . ?
C30 N8 Cu2 117.6(2) . . ?
C30 N8 C34 122.6(3) . . ?
C34 N8 Cu2 119.11(19) . . ?
C35 N9 Cu2 114.44(19) . . ?
C35 N9 C36 120.5(2) . . ?
C36 N9 Cu2 125.05(19) . . ?
C56 N11 Cu3 115.10(18) . . ?
C56 N11 C57 121.2(2) . . ?
C57 N11 Cu3 123.67(19) . . ?
C51 N13 Cu3 118.8(2) . . ?
C51 N13 C55 122.1(3) . . ?
C55 N13 Cu3 119.06(19) . . ?
C43 N14 Cu3 125.58(19) . . ?
C50 N14 Cu3 115.01(19) . . ?
C50 N14 C43 118.7(2) . . ?
C64 N16 Cu1 166.5(3) . . ?
C2 C1 N1 117.6(3) . . ?
C2 C1 C6 118.5(3) . . ?
C6 C1 N1 123.9(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C7 119.1(3) . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 C7 121.2(3) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
N2 C7 C4 176.5(4) . . ?
O1 C8 N1 129.7(3) . . ?
O1 C8 C9 118.5(3) . . ?
N1 C8 C9 111.8(2) . . ?
N3 C9 C8 114.6(3) . . ?
N3 C9 C10 119.8(3) . . ?
C10 C9 C8 125.6(3) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.5(3) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 121.5 . . ?
C13 C12 C11 117.0(3) . . ?
C13 C12 H12 121.5 . . ?
N3 C13 C12 121.0(3) . . ?
N3 C13 C14 112.8(2) . . ?
C12 C13 C14 126.2(3) . . ?
O2 C14 N4 130.1(3) . . ?
O2 C14 C13 116.7(2) . . ?
N4 C14 C13 113.1(2) . . ?
C16 C15 N4 119.3(3) . . ?
C16 C15 C20 119.8(3) . . ?
C20 C15 N4 120.8(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.7(3) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C21 120.5(4) . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 C21 118.9(4) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.2(3) . . ?
C20 C19 H19 120.4 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
N5 C21 C18 177.6(6) . . ?
C23 C22 N6 117.9(3) . . ?
C27 C22 N6 123.9(3) . . ?
C27 C22 C23 118.2(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(3) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C28 120.4(4) . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 C28 119.7(4) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.6 . . ?
C26 C27 C22 120.8(3) . . ?
C26 C27 H27 119.6 . . ?
N7 C28 C25 177.4(5) . . ?
O3 C29 N6 130.0(3) . . ?
O3 C29 C30 117.7(3) . . ?
N6 C29 C30 112.3(2) . . ?
N8 C30 C29 114.2(2) . . ?
N8 C30 C31 119.9(3) . . ?
C31 C30 C29 126.0(3) . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.8(3) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 121.1 . . ?
C34 C33 C32 117.8(3) . . ?
C34 C33 H33 121.1 . . ?
N8 C34 C33 120.6(3) . . ?
N8 C34 C35 112.9(2) . . ?
C33 C34 C35 126.5(3) . . ?
O4 C35 N9 130.3(3) . . ?
O4 C35 C34 116.4(2) . . ?
N9 C35 C34 113.4(2) . . ?
C37 C36 N9 120.6(3) . . ?
C41 C36 N9 120.3(3) . . ?
C41 C36 C37 119.0(3) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C42 120.4(3) . . ?
C40 C39 C38 119.9(3) . . ?
C40 C39 C42 119.6(3) . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.5(3) . . ?
C41 C40 H40 120.2 . . ?
C36 C41 H41 119.5 . . ?
C40 C41 C36 120.9(3) . . ?
C40 C41 H41 119.5 . . ?
N10 C42 C39 176.1(5) . . ?
C44 C43 N14 121.1(3) . . ?
C44 C43 C48 119.0(3) . . ?
C48 C43 N14 119.8(3) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 121.1(3) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.7(3) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C49 120.5(3) . . ?
C47 C46 C45 119.9(3) . . ?
C47 C46 C49 119.6(3) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0(3) . . ?
C48 C47 H47 120.0 . . ?
C43 C48 H48 119.8 . . ?
C47 C48 C43 120.4(3) . . ?
C47 C48 H48 119.8 . . ?
N15 C49 C46 176.6(4) . . ?
O5 C50 N14 128.5(3) . . ?
O5 C50 C51 118.7(3) . . ?
N14 C50 C51 112.7(2) . . ?
N13 C51 C50 112.9(3) . . ?
N13 C51 C52 120.3(3) . . ?
C52 C51 C50 126.7(3) . . ?
C51 C52 H52 120.5 . . ?
C51 C52 C53 119.0(3) . . ?
C53 C52 H52 120.5 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 119.9(3) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 121.1 . . ?
C55 C54 C53 117.9(3) . . ?
C55 C54 H54 121.1 . . ?
N13 C55 C54 120.6(3) . . ?
N13 C55 C56 112.8(2) . . ?
C54 C55 C56 126.6(3) . . ?
O6 C56 N11 130.8(3) . . ?
O6 C56 C55 115.9(2) . . ?
N11 C56 C55 113.3(2) . . ?
C58 C57 N11 119.5(3) . . ?
C58 C57 C62 119.2(3) . . ?
C62 C57 N11 121.2(3) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 C57 120.9(3) . . ?
C59 C58 H58 119.5 . . ?
C58 C59 H59 120.3 . . ?
C58 C59 C60 119.4(3) . . ?
C60 C59 H59 120.3 . . ?
C59 C60 C63 118.6(4) . . ?
C61 C60 C59 120.7(3) . . ?
C61 C60 C63 120.5(4) . . ?
C60 C61 H61 120.2 . . ?
C60 C61 C62 119.6(3) . . ?
C62 C61 H61 120.2 . . ?
C57 C62 H62 119.9 . . ?
C61 C62 C57 120.1(3) . . ?
C61 C62 H62 119.9 . . ?
N12 C63 C60 176.1(5) . . ?
N16 C64 C65 178.3(4) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N17 C66 C67 179.2(7) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N18 C68 C69 179.1(8) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O6 1.952(2) 2_666 ?
Cu1 N1 2.022(2) . ?
Cu1 N3 1.911(2) . ?
Cu1 N4 2.036(2) . ?
Cu1 N16 2.296(3) . ?
Cu2 O2 1.927(2) . ?
Cu2 O7 2.247(2) . ?
Cu2 N6 2.025(3) . ?
Cu2 N8 1.919(2) . ?
Cu2 N9 2.056(2) . ?
Cu3 O4 1.930(2) . ?
Cu3 N2 2.414(3) 1_544 ?
Cu3 N11 2.045(2) . ?
Cu3 N13 1.912(2) . ?
Cu3 N14 2.020(2) . ?
O1 C8 1.229(4) . ?
O2 C14 1.261(3) . ?
O3 C29 1.242(4) . ?
O4 C35 1.271(3) . ?
O5 C50 1.250(4) . ?
O6 C56 1.262(3) . ?
O7 H7A 0.8699 . ?
O7 H7B 0.8698 . ?
N1 C1 1.409(4) . ?
N1 C8 1.358(4) . ?
N2 C7 1.140(4) . ?
N3 C9 1.326(4) . ?
N3 C13 1.329(4) . ?
N4 C14 1.321(4) . ?
N4 C15 1.417(4) . ?
N5 C21 1.140(5) . ?
N6 C22 1.413(4) . ?
N6 C29 1.343(4) . ?
N7 C28 1.144(5) . ?
N8 C30 1.323(4) . ?
N8 C34 1.331(4) . ?
N9 C35 1.317(4) . ?
N9 C36 1.415(4) . ?
N10 C42 1.135(5) . ?
N11 C56 1.311(4) . ?
N11 C57 1.411(4) . ?
N12 C63 1.136(5) . ?
N13 C51 1.331(4) . ?
N13 C55 1.335(4) . ?
N14 C43 1.415(4) . ?
N14 C50 1.335(4) . ?
N15 C49 1.138(5) . ?
N16 C64 1.127(5) . ?
C1 C2 1.392(5) . ?
C1 C6 1.405(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(5) . ?
C4 C5 1.385(5) . ?
C4 C7 1.436(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(5) . ?
C6 H6 0.9500 . ?
C8 C9 1.506(4) . ?
C9 C10 1.386(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(4) . ?
C13 C14 1.497(4) . ?
C15 C16 1.390(4) . ?
C15 C20 1.393(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(6) . ?
C18 C19 1.389(6) . ?
C18 C21 1.444(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(4) . ?
C20 H20 0.9500 . ?
C22 C23 1.401(4) . ?
C22 C27 1.390(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(5) . ?
C25 C26 1.382(6) . ?
C25 C28 1.440(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(5) . ?
C27 H27 0.9500 . ?
C29 C30 1.512(4) . ?
C30 C31 1.381(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.377(4) . ?
C34 C35 1.498(4) . ?
C36 C37 1.395(4) . ?
C36 C41 1.391(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.376(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.400(5) . ?
C39 C40 1.381(5) . ?
C39 C42 1.449(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(4) . ?
C41 H41 0.9500 . ?
C43 C44 1.386(4) . ?
C43 C48 1.397(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.393(4) . ?
C46 C47 1.390(5) . ?
C46 C49 1.443(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(5) . ?
C48 H48 0.9500 . ?
C50 C51 1.508(4) . ?
C51 C52 1.368(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.384(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.396(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.378(4) . ?
C55 C56 1.502(4) . ?
C57 C58 1.391(4) . ?
C57 C62 1.397(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.382(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.391(5) . ?
C60 C61 1.383(5) . ?
C60 C63 1.445(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.394(4) . ?
C62 H62 0.9500 . ?
C64 C65 1.463(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
N17 C66 1.101(8) . ?
C66 C67 1.432(8) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
N18 C68 1.127(7) . ?
C68 C69 1.454(8) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O6 C56 N11 -21.3(5) 2_666 . . . ?
Cu1 O6 C56 C55 158.03(19) 2_666 . . . ?
Cu1 N1 C1 C2 23.4(4) . . . . ?
Cu1 N1 C1 C6 -156.8(2) . . . . ?
Cu1 N1 C8 O1 176.2(3) . . . . ?
Cu1 N1 C8 C9 -5.8(3) . . . . ?
Cu1 N3 C9 C8 0.1(3) . . . . ?
Cu1 N3 C9 C10 -178.3(2) . . . . ?
Cu1 N3 C13 C12 179.4(2) . . . . ?
Cu1 N3 C13 C14 2.3(3) . . . . ?
Cu1 N4 C14 O2 -175.5(2) . . . . ?
Cu1 N4 C14 C13 1.0(3) . . . . ?
Cu1 N4 C15 C16 -61.6(3) . . . . ?
Cu1 N4 C15 C20 113.6(3) . . . . ?
Cu2 O2 C14 N4 -17.0(5) . . . . ?
Cu2 O2 C14 C13 166.55(19) . . . . ?
Cu2 N6 C22 C23 -22.8(4) . . . . ?
Cu2 N6 C22 C27 155.3(3) . . . . ?
Cu2 N6 C29 O3 -179.8(3) . . . . ?
Cu2 N6 C29 C30 1.1(3) . . . . ?
Cu2 N8 C30 C29 -7.3(3) . . . . ?
Cu2 N8 C30 C31 171.7(2) . . . . ?
Cu2 N8 C34 C33 -171.9(2) . . . . ?
Cu2 N8 C34 C35 4.8(3) . . . . ?
Cu2 N9 C35 O4 -171.1(2) . . . . ?
Cu2 N9 C35 C34 8.8(3) . . . . ?
Cu2 N9 C36 C37 56.0(4) . . . . ?
Cu2 N9 C36 C41 -120.5(3) . . . . ?
Cu3 O4 C35 N9 10.9(5) . . . . ?
Cu3 O4 C35 C34 -169.01(18) . . . . ?
Cu3 N11 C56 O6 178.0(2) . . . . ?
Cu3 N11 C56 C55 -1.3(3) . . . . ?
Cu3 N11 C57 C58 -56.7(3) . . . . ?
Cu3 N11 C57 C62 119.9(3) . . . . ?
Cu3 N13 C51 C50 -0.3(4) . . . . ?
Cu3 N13 C51 C52 177.4(3) . . . . ?
Cu3 N13 C55 C54 179.9(2) . . . . ?
Cu3 N13 C55 C56 -0.7(3) . . . . ?
Cu3 N14 C43 C44 -67.0(4) . . . . ?
Cu3 N14 C43 C48 108.8(3) . . . . ?
Cu3 N14 C50 O5 179.5(3) . . . . ?
Cu3 N14 C50 C51 -1.9(3) . . . . ?
O1 C8 C9 N3 -177.9(3) . . . . ?
O1 C8 C9 C10 0.5(5) . . . . ?
O3 C29 C30 N8 -175.4(3) . . . . ?
O3 C29 C30 C31 5.8(5) . . . . ?
O5 C50 C51 N13 -179.8(3) . . . . ?
O5 C50 C51 C52 2.7(5) . . . . ?
N1 C1 C2 C3 175.7(3) . . . . ?
N1 C1 C6 C5 -175.8(3) . . . . ?
N1 C8 C9 N3 3.8(4) . . . . ?
N1 C8 C9 C10 -177.8(3) . . . . ?
N3 C9 C10 C11 0.0(5) . . . . ?
N3 C13 C14 O2 175.0(2) . . . . ?
N3 C13 C14 N4 -2.1(4) . . . . ?
N4 C15 C16 C17 175.6(3) . . . . ?
N4 C15 C20 C19 -175.2(3) . . . . ?
N6 C22 C23 C24 179.6(3) . . . . ?
N6 C22 C27 C26 179.4(4) . . . . ?
N6 C29 C30 N8 3.8(4) . . . . ?
N6 C29 C30 C31 -175.1(3) . . . . ?
N8 C30 C31 C32 -0.6(5) . . . . ?
N8 C34 C35 O4 171.0(2) . . . . ?
N8 C34 C35 N9 -8.9(4) . . . . ?
N9 C36 C37 C38 178.7(3) . . . . ?
N9 C36 C41 C40 -178.3(3) . . . . ?
N11 C57 C58 C59 179.2(3) . . . . ?
N11 C57 C62 C61 -178.6(3) . . . . ?
N13 C51 C52 C53 2.7(6) . . . . ?
N13 C55 C56 O6 -178.1(2) . . . . ?
N13 C55 C56 N11 1.3(4) . . . . ?
N14 C43 C44 C45 175.5(3) . . . . ?
N14 C43 C48 C47 -175.5(3) . . . . ?
N14 C50 C51 N13 1.4(4) . . . . ?
N14 C50 C51 C52 -176.1(4) . . . . ?
C1 N1 C8 O1 -3.8(5) . . . . ?
C1 N1 C8 C9 174.3(3) . . . . ?
C1 C2 C3 C4 1.8(5) . . . . ?
C2 C1 C6 C5 4.0(5) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C2 C3 C4 C7 -175.1(3) . . . . ?
C3 C4 C5 C6 -0.8(5) . . . . ?
C4 C5 C6 C1 -1.6(5) . . . . ?
C6 C1 C2 C3 -4.2(5) . . . . ?
C7 C4 C5 C6 175.0(3) . . . . ?
C8 N1 C1 C2 -156.6(3) . . . . ?
C8 N1 C1 C6 23.2(4) . . . . ?
C8 C9 C10 C11 -178.2(3) . . . . ?
C9 N3 C13 C12 4.7(4) . . . . ?
C9 N3 C13 C14 -172.4(3) . . . . ?
C9 C10 C11 C12 2.2(5) . . . . ?
C10 C11 C12 C13 -1.1(5) . . . . ?
C11 C12 C13 N3 -2.3(4) . . . . ?
C11 C12 C13 C14 174.4(3) . . . . ?
C12 C13 C14 O2 -2.0(4) . . . . ?
C12 C13 C14 N4 -179.0(3) . . . . ?
C13 N3 C9 C8 174.9(3) . . . . ?
C13 N3 C9 C10 -3.5(4) . . . . ?
C14 N4 C15 C16 128.6(3) . . . . ?
C14 N4 C15 C20 -56.2(4) . . . . ?
C15 N4 C14 O2 -5.0(5) . . . . ?
C15 N4 C14 C13 171.6(2) . . . . ?
C15 C16 C17 C18 -0.4(5) . . . . ?
C16 C15 C20 C19 -0.1(4) . . . . ?
C16 C17 C18 C19 0.1(5) . . . . ?
C16 C17 C18 C21 179.5(4) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C18 C19 C20 C15 -0.2(5) . . . . ?
C20 C15 C16 C17 0.4(5) . . . . ?
C21 C18 C19 C20 -179.2(3) . . . . ?
C22 N6 C29 O3 1.0(5) . . . . ?
C22 N6 C29 C30 -178.1(3) . . . . ?
C22 C23 C24 C25 0.9(6) . . . . ?
C23 C22 C27 C26 -2.5(6) . . . . ?
C23 C24 C25 C26 -2.3(6) . . . . ?
C23 C24 C25 C28 177.2(4) . . . . ?
C24 C25 C26 C27 1.3(7) . . . . ?
C25 C26 C27 C22 1.2(7) . . . . ?
C27 C22 C23 C24 1.5(5) . . . . ?
C28 C25 C26 C27 -178.2(4) . . . . ?
C29 N6 C22 C23 156.3(3) . . . . ?
C29 N6 C22 C27 -25.6(5) . . . . ?
C29 C30 C31 C32 178.3(3) . . . . ?
C30 N8 C34 C33 -1.6(4) . . . . ?
C30 N8 C34 C35 175.2(3) . . . . ?
C30 C31 C32 C33 0.5(5) . . . . ?
C31 C32 C33 C34 -0.8(5) . . . . ?
C32 C33 C34 N8 1.4(5) . . . . ?
C32 C33 C34 C35 -174.9(3) . . . . ?
C33 C34 C35 O4 -12.5(4) . . . . ?
C33 C34 C35 N9 167.6(3) . . . . ?
C34 N8 C30 C29 -177.8(3) . . . . ?
C34 N8 C30 C31 1.1(4) . . . . ?
C35 N9 C36 C37 -122.3(3) . . . . ?
C35 N9 C36 C41 61.1(4) . . . . ?
C36 N9 C35 O4 7.4(5) . . . . ?
C36 N9 C35 C34 -172.6(2) . . . . ?
C36 C37 C38 C39 0.6(6) . . . . ?
C37 C36 C41 C40 5.1(5) . . . . ?
C37 C38 C39 C40 3.2(6) . . . . ?
C37 C38 C39 C42 -173.8(4) . . . . ?
C38 C39 C40 C41 -2.9(5) . . . . ?
C39 C40 C41 C36 -1.3(5) . . . . ?
C41 C36 C37 C38 -4.8(5) . . . . ?
C42 C39 C40 C41 174.1(4) . . . . ?
C43 N14 C50 O5 -9.7(5) . . . . ?
C43 N14 C50 C51 168.9(3) . . . . ?
C43 C44 C45 C46 -0.1(5) . . . . ?
C44 C43 C48 C47 0.4(5) . . . . ?
C44 C45 C46 C47 0.7(5) . . . . ?
C44 C45 C46 C49 -177.4(3) . . . . ?
C45 C46 C47 C48 -0.7(5) . . . . ?
C46 C47 C48 C43 0.1(5) . . . . ?
C48 C43 C44 C45 -0.4(5) . . . . ?
C49 C46 C47 C48 177.4(3) . . . . ?
C50 N14 C43 C44 123.3(3) . . . . ?
C50 N14 C43 C48 -60.8(4) . . . . ?
C50 C51 C52 C53 -179.9(4) . . . . ?
C51 N13 C55 C54 -1.1(5) . . . . ?
C51 N13 C55 C56 178.2(3) . . . . ?
C51 C52 C53 C54 -1.3(7) . . . . ?
C52 C53 C54 C55 -1.3(6) . . . . ?
C53 C54 C55 N13 2.5(5) . . . . ?
C53 C54 C55 C56 -176.7(3) . . . . ?
C54 C55 C56 O6 1.2(4) . . . . ?
C54 C55 C56 N11 -179.4(3) . . . . ?
C55 N13 C51 C50 -179.3(3) . . . . ?
C55 N13 C51 C52 -1.6(5) . . . . ?
C56 N11 C57 C58 126.3(3) . . . . ?
C56 N11 C57 C62 -57.0(4) . . . . ?
C57 N11 C56 O6 -4.8(5) . . . . ?
C57 N11 C56 C55 175.9(2) . . . . ?
C57 C58 C59 C60 -1.2(5) . . . . ?
C58 C57 C62 C61 -1.9(4) . . . . ?
C58 C59 C60 C61 -0.8(5) . . . . ?
C58 C59 C60 C63 175.5(3) . . . . ?
C59 C60 C61 C62 1.3(5) . . . . ?
C60 C61 C62 C57 0.0(5) . . . . ?
C62 C57 C58 C59 2.5(5) . . . . ?
C63 C60 C61 C62 -174.9(3) . . . . ?
