#------------------------------------------------------------------------------
#$Date: 2022-07-06 11:26:25 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/15/7061591.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_7061591
loop_
_publ_author_name
'Chaibuth, Pawittra'
'Chuaytanee, Nontakarn'
'Hojitsiriyanont, Jutawat'
'Chainok, Kittipong'
'Wacharasindhu, Sumrit'
'Reiser, Oliver'
'Sukwattanasinitt, Mongkol'
_publ_section_title
;
 Copper(ii) complexes of quinoline-based ligands for efficient photoredox
 catalysis of atom transfer radical addition (ATRA) reaction
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12158
_journal_page_last               12168
_journal_paper_doi               10.1039/D2NJ01218A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         '2(C27 H18 Cl Cu N4), Cl4 Cu'
_chemical_formula_sum            'C54 H36 Cl6 Cu3 N8'
_chemical_formula_weight         1200.23
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2022-02-21 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                111.357(4)
_cell_angle_beta                 98.835(4)
_cell_angle_gamma                115.205(4)
_cell_formula_units_Z            2
_cell_length_a                   13.9396(18)
_cell_length_b                   15.824(2)
_cell_length_c                   16.096(2)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.761
_cell_measurement_theta_min      2.96
_cell_volume                     2783.9(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      296
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_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  0.0475
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            76310
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.821
_diffrn_reflns_theta_min         2.921
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0886 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.8792.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       block
_exptl_crystal_F_000             1210
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         14494
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0420
_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)+(0.0615P)²+1.7606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1251
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10772
_reflns_number_total             14494
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj01218a2.cif
_cod_data_source_block           q3
_cod_depositor_comments
'Adding full bibliography for 7061589--7061591.cif.'
_cod_database_code               7061591
_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   0.768
_shelx_estimated_absorpt_t_min   0.636
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Cu3-Cl3 \\sim Cu3A-Cl3A
 with sigma of 0.02
 Cu3-Cl4 \\sim Cu3A-Cl4A
 with sigma of 0.02
 Cu3-Cl5 \\sim Cu3A-Cl5A
 with sigma of 0.02
 Cu3-Cl6 \\sim Cu3A-Cl6A
 with sigma of 0.02
 Cl4-Cl6 \\sim Cl4A-Cl6A
 with sigma of 0.04
 Cl5-Cl6 \\sim Cl5A-Cl6A
 with sigma of 0.04
 Cl4-Cl5 \\sim Cl4A-Cl5A
 with sigma of 0.04
 Cl3-Cl4 \\sim Cl3A-Cl4A
 with sigma of 0.04
 Cl3-Cl5 \\sim Cl3A-Cl5A
 with sigma of 0.04
 Cl3-Cl6 \\sim Cl3A-Cl6A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(Cl6A) \\sim Ueq, Uanis(Cl4A) \\sim Ueq, Uanis(Cu3A) \\sim Ueq,
Uanis(Cl3A) \\sim Ueq, Uanis(Cl5A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Cu3A, Cl3A, Cl4A, Cl5A, Cl6A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 Cu3, Cl3, Cl4, Cl5, Cl6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(Cu3A)=Sof(Cl3A)=Sof(Cl4A)=Sof(Cl5A)=Sof(Cl6A)=1-FVAR(1)
 Sof(Cu3)=Sof(Cl3)=Sof(Cl4)=Sof(Cl5)=Sof(Cl6)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C39(H39), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47),
  C48(H48), C52(H52), C53(H53), C54(H54)
;
_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 0.29609(3) 0.60107(2) 0.96485(2) 0.03590(9) Uani 1 1 d . . . . .
Cu2 Cu -0.29769(3) 0.67560(2) 0.79926(2) 0.03837(9) Uani 1 1 d . . . . .
Cu3 Cu 0.23508(11) 0.92340(10) 0.60793(10) 0.0459(4) Uani 0.868(6) 1 d D . P A 1
Cu3A Cu 0.2397(4) 0.9248(4) 0.6081(4) 0.0119(13) Uani 0.132(6) 1 d D U P A 2
Cl1 Cl 0.37029(7) 0.65102(7) 1.11854(5) 0.05371(18) Uani 1 1 d . . . . .
Cl2 Cl -0.43932(7) 0.63874(6) 0.85436(6) 0.0614(2) Uani 1 1 d . . . . .
Cl3 Cl 0.22965(18) 1.00012(19) 0.75307(11) 0.0761(6) Uani 0.868(6) 1 d D . P A 1
Cl3A Cl 0.2250(11) 0.9657(9) 0.7529(7) 0.0538(18) Uani 0.132(6) 1 d D U P A 2
Cl4 Cl 0.0758(2) 0.75921(14) 0.5410(2) 0.0531(5) Uani 0.868(6) 1 d D . P A 1
Cl4A Cl 0.0816(15) 0.7453(11) 0.5348(14) 0.0485(19) Uani 0.132(6) 1 d D U P A 2
Cl5 Cl 0.29145(16) 1.06318(8) 0.57783(12) 0.0685(5) Uani 0.868(6) 1 d D . P A 1
Cl5A Cl 0.2399(15) 1.0531(8) 0.5911(7) 0.072(2) Uani 0.132(6) 1 d D U P A 2
Cl6 Cl 0.35162(13) 0.87207(9) 0.55735(17) 0.0645(5) Uani 0.868(6) 1 d D . P A 1
Cl6A Cl 0.3254(9) 0.8761(7) 0.5192(8) 0.0624(19) Uani 0.132(6) 1 d D U P A 2
N1 N 0.15695(18) 0.62056(17) 0.96854(15) 0.0363(4) Uani 1 1 d . . . . .
N2 N 0.21598(16) 0.54825(15) 0.81865(13) 0.0304(4) Uani 1 1 d . . . . .
N3 N 0.30237(19) 0.46782(17) 0.90875(16) 0.0402(5) Uani 1 1 d . . . . .
N4 N 0.41081(17) 0.73280(15) 0.95780(14) 0.0329(4) Uani 1 1 d . . . . .
N5 N -0.33347(17) 0.52657(16) 0.72676(14) 0.0330(4) Uani 1 1 d . . . . .
N6 N -0.16106(16) 0.71064(15) 0.74809(13) 0.0299(4) Uani 1 1 d . . . . .
N7 N -0.16896(18) 0.80108(17) 0.92369(15) 0.0388(5) Uani 1 1 d . . . . .
N8 N -0.34534(19) 0.7342(2) 0.71488(16) 0.0450(5) Uani 1 1 d . . . . .
C1 C 0.1350(3) 0.6684(2) 1.0424(2) 0.0464(6) Uani 1 1 d . . . . .
H1 H 0.194609 0.717609 1.101308 0.056 Uiso 1 1 calc R U . . .
C2 C 0.0245(3) 0.6479(3) 1.0355(2) 0.0546(7) Uani 1 1 d . . . . .
H2 H 0.012753 0.686522 1.087993 0.066 Uiso 1 1 calc R U . . .
C3 C -0.0641(3) 0.5718(3) 0.9525(2) 0.0530(7) Uani 1 1 d . . . . .
H3 H -0.137607 0.555845 0.948331 0.064 Uiso 1 1 calc R U . . .
C4 C -0.0455(2) 0.5163(2) 0.8716(2) 0.0416(6) Uani 1 1 d . . . . .
C5 C 0.0690(2) 0.54814(19) 0.88244(17) 0.0338(5) Uani 1 1 d . . . . .
C6 C -0.1327(2) 0.4299(3) 0.7834(2) 0.0524(7) Uani 1 1 d . . . . .
H6 H -0.208642 0.406860 0.775377 0.063 Uiso 1 1 calc R U . . .
C7 C -0.1060(2) 0.3806(2) 0.7108(2) 0.0532(7) Uani 1 1 d . . . . .
H7 H -0.164151 0.321828 0.654247 0.064 Uiso 1 1 calc R U . . .
C8 C 0.0084(2) 0.4168(2) 0.71911(19) 0.0444(6) Uani 1 1 d . . . . .
H8 H 0.025241 0.383806 0.667540 0.053 Uiso 1 1 calc R U . . .
C9 C 0.0942(2) 0.50015(19) 0.80292(17) 0.0332(5) Uani 1 1 d . . . . .
C10 C 0.2444(2) 0.47143(19) 0.76389(18) 0.0356(5) Uani 1 1 d . . . . .
C11 C 0.2310(3) 0.4383(2) 0.6695(2) 0.0525(7) Uani 1 1 d . . . . .
H11 H 0.209949 0.470212 0.638013 0.063 Uiso 1 1 calc R U . . .
C12 C 0.2491(3) 0.3558(3) 0.6197(2) 0.0632(9) Uani 1 1 d . . . . .
H12 H 0.238174 0.332641 0.555050 0.076 Uiso 1 1 calc R U . . .
C13 C 0.2820(3) 0.3104(2) 0.6645(2) 0.0575(8) Uani 1 1 d . . . . .
H13 H 0.292946 0.255679 0.630398 0.069 Uiso 1 1 calc R U . . .
C14 C 0.3002(2) 0.3444(2) 0.7626(2) 0.0457(6) Uani 1 1 d . . . . .
C15 C 0.2821(2) 0.42743(19) 0.81337(19) 0.0367(5) Uani 1 1 d . . . . .
C16 C 0.3364(3) 0.3016(3) 0.8150(3) 0.0628(9) Uani 1 1 d . . . . .
H16 H 0.347600 0.246012 0.784730 0.075 Uiso 1 1 calc R U . . .
C17 C 0.3543(3) 0.3425(3) 0.9093(3) 0.0724(10) Uani 1 1 d . . . . .
H17 H 0.377166 0.314266 0.944189 0.087 Uiso 1 1 calc R U . . .
C18 C 0.3389(3) 0.4271(3) 0.9552(2) 0.0579(8) Uani 1 1 d . . . . .
H18 H 0.354927 0.455806 1.020825 0.070 Uiso 1 1 calc R U . . .
C19 C 0.2615(2) 0.64410(19) 0.80657(17) 0.0342(5) Uani 1 1 d . . . . .
C20 C 0.2068(2) 0.6476(2) 0.73063(19) 0.0424(6) Uani 1 1 d . . . . .
H20 H 0.135767 0.589536 0.686242 0.051 Uiso 1 1 calc R U . . .
C21 C 0.2584(3) 0.7395(3) 0.7198(2) 0.0506(7) Uani 1 1 d . . . . .
H21 H 0.220160 0.742092 0.669013 0.061 Uiso 1 1 calc R U . . .
C22 C 0.3633(3) 0.8241(3) 0.7829(2) 0.0516(7) Uani 1 1 d . . . . .
H22 H 0.397721 0.882585 0.772927 0.062 Uiso 1 1 calc R U . . .
C23 C 0.4206(2) 0.8242(2) 0.8636(2) 0.0418(6) Uani 1 1 d . . . . .
C24 C 0.3664(2) 0.73367(19) 0.87690(17) 0.0334(5) Uani 1 1 d . . . . .
C25 C 0.5277(3) 0.9102(2) 0.9346(2) 0.0526(7) Uani 1 1 d . . . . .
H25 H 0.568230 0.969531 0.927136 0.063 Uiso 1 1 calc R U . . .
C26 C 0.5713(3) 0.9063(2) 1.0132(2) 0.0517(7) Uani 1 1 d . . . . .
H26 H 0.642115 0.962411 1.059627 0.062 Uiso 1 1 calc R U . . .
C27 C 0.5087(2) 0.8169(2) 1.02416(19) 0.0412(6) Uani 1 1 d . . . . .
H27 H 0.537315 0.816842 1.080295 0.049 Uiso 1 1 calc R U . . .
C28 C -0.1762(3) 0.8513(2) 1.0061(2) 0.0551(8) Uani 1 1 d . . . . .
H28 H -0.246615 0.841724 1.006724 0.066 Uiso 1 1 calc R U . . .
C29 C -0.0820(3) 0.9184(3) 1.0927(2) 0.0694(10) Uani 1 1 d . . . . .
H29 H -0.089862 0.954615 1.148935 0.083 Uiso 1 1 calc R U . . .
C30 C 0.0200(3) 0.9301(3) 1.0940(2) 0.0637(9) Uani 1 1 d . . . . .
H30 H 0.082065 0.972298 1.151601 0.076 Uiso 1 1 calc R U . . .
C31 C 0.0326(2) 0.8777(2) 1.00699(19) 0.0444(6) Uani 1 1 d . . . . .
C32 C -0.0655(2) 0.81580(19) 0.92226(17) 0.0347(5) Uani 1 1 d . . . . .
C33 C -0.0579(2) 0.76398(18) 0.83269(17) 0.0326(5) Uani 1 1 d . . . . .
C34 C 0.0419(2) 0.7695(2) 0.8301(2) 0.0445(6) Uani 1 1 d . . . . .
H34 H 0.046411 0.734011 0.771752 0.053 Uiso 1 1 calc R U . . .
C35 C 0.1379(2) 0.8287(3) 0.9151(2) 0.0549(7) Uani 1 1 d . . . . .
H35 H 0.205113 0.831105 0.912266 0.066 Uiso 1 1 calc R U . . .
C36 C 0.1345(2) 0.8823(3) 1.0013(2) 0.0535(7) Uani 1 1 d . . . . .
H36 H 0.199287 0.921968 1.056557 0.064 Uiso 1 1 calc R U . . .
C37 C -0.4379(3) 0.7398(3) 0.6966(2) 0.0627(9) Uani 1 1 d . . . . .
H37 H -0.495308 0.705947 0.716259 0.075 Uiso 1 1 calc R U . . .
C38 C -0.4532(3) 0.7939(4) 0.6493(3) 0.0728(10) Uani 1 1 d . . . . .
H38 H -0.519946 0.795035 0.637265 0.087 Uiso 1 1 calc R U . . .
C39 C -0.3705(3) 0.8445(3) 0.6213(2) 0.0669(10) Uani 1 1 d . . . . .
H39 H -0.380055 0.880808 0.589597 0.080 Uiso 1 1 calc R U . . .
C40 C -0.2690(3) 0.8426(2) 0.6399(2) 0.0484(7) Uani 1 1 d . . . . .
C41 C -0.2608(2) 0.7849(2) 0.68716(18) 0.0392(5) Uani 1 1 d . . . . .
C42 C -0.1604(2) 0.78131(18) 0.70822(16) 0.0330(5) Uani 1 1 d . . . . .
C43 C -0.0701(2) 0.8385(2) 0.68896(19) 0.0407(6) Uani 1 1 d . . . . .
H43 H -0.002737 0.839406 0.706564 0.049 Uiso 1 1 calc R U . . .
C44 C -0.0791(3) 0.8966(2) 0.6419(2) 0.0527(7) Uani 1 1 d . . . . .
H44 H -0.017448 0.935176 0.628480 0.063 Uiso 1 1 calc R U . . .
C45 C -0.1754(3) 0.8967(2) 0.6165(2) 0.0573(8) Uani 1 1 d . . . . .
H45 H -0.180771 0.932749 0.583187 0.069 Uiso 1 1 calc R U . . .
C46 C -0.4150(2) 0.4398(2) 0.72206(19) 0.0399(5) Uani 1 1 d . . . . .
H46 H -0.454752 0.447361 0.762910 0.048 Uiso 1 1 calc R U . . .
C47 C -0.4441(2) 0.3363(2) 0.6578(2) 0.0437(6) Uani 1 1 d . . . . .
H47 H -0.500256 0.277287 0.657936 0.052 Uiso 1 1 calc R U . . .
C48 C -0.3896(2) 0.3237(2) 0.59591(19) 0.0412(6) Uani 1 1 d . . . . .
H48 H -0.409796 0.255703 0.551970 0.049 Uiso 1 1 calc R U . . .
C49 C -0.3020(2) 0.41393(19) 0.59786(16) 0.0345(5) Uani 1 1 d . . . . .
C50 C -0.27464(19) 0.51562(18) 0.66675(15) 0.0297(4) Uani 1 1 d . . . . .
C51 C -0.1862(2) 0.60830(18) 0.67323(16) 0.0313(5) Uani 1 1 d . . . . .
C52 C -0.1303(2) 0.5998(2) 0.61068(18) 0.0405(6) Uani 1 1 d . . . . .
H52 H -0.074736 0.660807 0.612747 0.049 Uiso 1 1 calc R U . . .
C53 C -0.1570(3) 0.4984(2) 0.54293(19) 0.0457(6) Uani 1 1 d . . . . .
H53 H -0.116937 0.493597 0.502014 0.055 Uiso 1 1 calc R U . . .
C54 C -0.2398(3) 0.4079(2) 0.53625(18) 0.0439(6) Uani 1 1 d . . . . .
H54 H -0.255752 0.341959 0.491304 0.053 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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 Cl1 98.24(6) . . ?
N1 Cu1 N2 79.36(8) . . ?
N2 Cu1 Cl1 176.65(6) . . ?
N3 Cu1 Cl1 98.25(7) . . ?
N3 Cu1 N1 130.61(9) . . ?
N3 Cu1 N2 81.71(8) . . ?
N3 Cu1 N4 118.15(9) . . ?
N4 Cu1 Cl1 100.91(6) . . ?
N4 Cu1 N1 103.76(8) . . ?
N4 Cu1 N2 81.99(8) . . ?
N5 Cu2 Cl2 97.15(6) . . ?
N5 Cu2 N6 82.69(8) . . ?
N5 Cu2 N7 130.76(9) . . ?
N5 Cu2 N8 114.77(9) . . ?
N6 Cu2 Cl2 179.21(6) . . ?
N7 Cu2 Cl2 98.41(6) . . ?
N7 Cu2 N6 81.14(8) . . ?
N7 Cu2 N8 108.40(10) . . ?
N8 Cu2 Cl2 99.07(7) . . ?
N8 Cu2 N6 81.69(8) . . ?
Cl3 Cu3 Cl4 100.96(10) . . ?
Cl3 Cu3 Cl5 99.01(8) . . ?
Cl3 Cu3 Cl6 133.06(9) . . ?
Cl4 Cu3 Cl5 134.81(11) . . ?
Cl6 Cu3 Cl4 97.80(10) . . ?
Cl6 Cu3 Cl5 97.37(8) . . ?
Cl3A Cu3A Cl4A 93.6(6) . . ?
Cl5A Cu3A Cl3A 99.7(4) . . ?
Cl5A Cu3A Cl4A 126.3(7) . . ?
Cl6A Cu3A Cl3A 145.4(5) . . ?
Cl6A Cu3A Cl4A 91.3(6) . . ?
Cl6A Cu3A Cl5A 104.8(4) . . ?
C1 N1 Cu1 129.92(19) . . ?
C1 N1 C5 118.5(2) . . ?
C5 N1 Cu1 109.11(15) . . ?
C9 N2 Cu1 104.51(14) . . ?
C9 N2 C19 112.28(18) . . ?
C10 N2 Cu1 106.77(14) . . ?
C10 N2 C9 113.17(19) . . ?
C10 N2 C19 113.15(18) . . ?
C19 N2 Cu1 106.15(14) . . ?
C15 N3 Cu1 113.06(16) . . ?
C18 N3 Cu1 127.8(2) . . ?
C18 N3 C15 118.3(2) . . ?
C24 N4 Cu1 111.29(16) . . ?
C27 N4 Cu1 128.94(18) . . ?
C27 N4 C24 119.1(2) . . ?
C46 N5 Cu2 127.34(17) . . ?
C46 N5 C50 118.7(2) . . ?
C50 N5 Cu2 113.32(15) . . ?
C33 N6 Cu2 105.23(14) . . ?
C33 N6 C42 112.26(18) . . ?
C33 N6 C51 114.07(18) . . ?
C42 N6 Cu2 106.88(14) . . ?
C51 N6 Cu2 106.49(14) . . ?
C51 N6 C42 111.29(17) . . ?
C28 N7 Cu2 128.13(19) . . ?
C28 N7 C32 118.8(2) . . ?
C32 N7 Cu2 111.47(15) . . ?
C37 N8 Cu2 128.6(2) . . ?
C37 N8 C41 118.4(3) . . ?
C41 N8 Cu2 112.38(17) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.5(3) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C6 124.8(3) . . ?
C5 C4 C3 116.6(3) . . ?
C5 C4 C6 118.6(3) . . ?
N1 C5 C4 122.4(2) . . ?
N1 C5 C9 118.0(2) . . ?
C4 C5 C9 119.5(2) . . ?
C4 C6 H6 119.9 . . ?
C7 C6 C4 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(3) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C5 C9 N2 115.0(2) . . ?
C8 C9 N2 124.8(2) . . ?
C8 C9 C5 120.2(2) . . ?
C11 C10 N2 124.0(2) . . ?
C11 C10 C15 120.2(2) . . ?
C15 C10 N2 115.7(2) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.9(3) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 118.8(3) . . ?
C13 C14 C16 124.2(3) . . ?
C16 C14 C15 117.1(3) . . ?
N3 C15 C10 118.5(2) . . ?
N3 C15 C14 122.4(2) . . ?
C10 C15 C14 119.1(2) . . ?
C14 C16 H16 120.4 . . ?
C17 C16 C14 119.1(3) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
N3 C18 C17 122.5(3) . . ?
N3 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C20 C19 N2 122.7(2) . . ?
C20 C19 C24 120.5(2) . . ?
C24 C19 N2 116.8(2) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 118.6(3) . . ?
C25 C23 C22 124.4(3) . . ?
C25 C23 C24 117.0(3) . . ?
N4 C24 C19 118.9(2) . . ?
N4 C24 C23 121.6(2) . . ?
C19 C24 C23 119.4(2) . . ?
C23 C25 H25 120.0 . . ?
C26 C25 C23 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.5(3) . . ?
C27 C26 H26 120.3 . . ?
N4 C27 C26 122.5(3) . . ?
N4 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
N7 C28 H28 118.6 . . ?
N7 C28 C29 122.7(3) . . ?
C29 C28 H28 118.6 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(3) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 116.6(3) . . ?
C36 C31 C30 124.2(3) . . ?
C36 C31 C32 119.1(3) . . ?
N7 C32 C31 122.1(2) . . ?
N7 C32 C33 118.4(2) . . ?
C31 C32 C33 119.5(2) . . ?
C32 C33 N6 115.3(2) . . ?
C34 C33 N6 125.0(2) . . ?
C34 C33 C32 119.6(2) . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(3) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.3(3) . . ?
C36 C35 H35 119.3 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
N8 C37 H37 118.4 . . ?
N8 C37 C38 123.2(3) . . ?
C38 C37 H37 118.4 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.3(3) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.1(3) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C45 124.3(3) . . ?
C41 C40 C39 117.0(3) . . ?
C41 C40 C45 118.7(3) . . ?
N8 C41 C40 122.0(2) . . ?
N8 C41 C42 118.8(2) . . ?
C40 C41 C42 119.2(3) . . ?
C41 C42 N6 116.9(2) . . ?
C43 C42 N6 122.6(2) . . ?
C43 C42 C41 120.5(2) . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.7(3) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 121.0(3) . . ?
C45 C44 H44 119.5 . . ?
C40 C45 H45 119.6 . . ?
C44 C45 C40 120.8(3) . . ?
C44 C45 H45 119.6 . . ?
N5 C46 H46 118.6 . . ?
N5 C46 C47 122.8(2) . . ?
C47 C46 H46 118.6 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.3(2) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.1(2) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C50 117.4(2) . . ?
C48 C49 C54 123.7(2) . . ?
C54 C49 C50 118.9(2) . . ?
N5 C50 C49 121.6(2) . . ?
N5 C50 C51 118.6(2) . . ?
C51 C50 C49 119.8(2) . . ?
C50 C51 N6 116.50(19) . . ?
C52 C51 N6 123.6(2) . . ?
C52 C51 C50 119.9(2) . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0(2) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 119.3 . . ?
C54 C53 C52 121.5(2) . . ?
C54 C53 H53 119.3 . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 119.9(2) . . ?
C53 C54 H54 120.0 . . ?
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 Cl1 2.2154(8) . ?
Cu1 N1 2.096(2) . ?
Cu1 N2 2.1092(19) . ?
Cu1 N3 2.016(2) . ?
Cu1 N4 2.075(2) . ?
Cu2 Cl2 2.2267(8) . ?
Cu2 N5 1.997(2) . ?
Cu2 N6 2.1279(19) . ?
Cu2 N7 2.034(2) . ?
Cu2 N8 2.077(2) . ?
Cu3 Cl3 2.2371(18) . ?
Cu3 Cl4 2.271(2) . ?
Cu3 Cl5 2.2720(18) . ?
Cu3 Cl6 2.2383(17) . ?
Cu3A Cl3A 2.248(11) . ?
Cu3A Cl4A 2.398(13) . ?
Cu3A Cl5A 2.144(8) . ?
Cu3A Cl6A 2.138(9) . ?
N1 C1 1.317(3) . ?
N1 C5 1.365(3) . ?
N2 C9 1.467(3) . ?
N2 C10 1.466(3) . ?
N2 C19 1.474(3) . ?
N3 C15 1.358(3) . ?
N3 C18 1.321(3) . ?
N4 C24 1.361(3) . ?
N4 C27 1.321(3) . ?
N5 C46 1.324(3) . ?
N5 C50 1.370(3) . ?
N6 C33 1.470(3) . ?
N6 C42 1.476(3) . ?
N6 C51 1.471(3) . ?
N7 C28 1.320(3) . ?
N7 C32 1.365(3) . ?
N8 C37 1.326(4) . ?
N8 C41 1.360(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.409(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.347(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.413(4) . ?
C4 C5 1.412(3) . ?
C4 C6 1.416(4) . ?
C5 C9 1.413(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.353(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.411(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.362(4) . ?
C10 C11 1.367(4) . ?
C10 C15 1.408(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.411(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.344(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.410(5) . ?
C14 C15 1.421(4) . ?
C14 C16 1.414(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.348(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.400(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.370(3) . ?
C19 C24 1.410(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.411(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.360(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.417(4) . ?
C23 C24 1.421(4) . ?
C23 C25 1.414(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.351(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.405(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.402(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.350(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.426(4) . ?
C31 C32 1.415(4) . ?
C31 C36 1.410(4) . ?
C32 C33 1.421(3) . ?
C33 C34 1.365(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.407(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.358(4) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.391(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.346(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.417(5) . ?
C40 C41 1.412(4) . ?
C40 C45 1.418(5) . ?
C41 C42 1.419(3) . ?
C42 C43 1.361(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.418(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.343(5) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.410(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.350(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.415(4) . ?
C49 C50 1.419(3) . ?
C49 C54 1.418(3) . ?
C50 C51 1.411(3) . ?
C51 C52 1.368(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.413(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.354(4) . ?
C54 H54 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 C2 -160.2(2) . . . . ?
Cu1 N1 C5 C4 158.43(19) . . . . ?
Cu1 N1 C5 C9 -18.4(3) . . . . ?
Cu1 N2 C9 C5 32.7(2) . . . . ?
Cu1 N2 C9 C8 -148.4(2) . . . . ?
Cu1 N2 C10 C11 -164.2(2) . . . . ?
Cu1 N2 C10 C15 19.1(2) . . . . ?
Cu1 N2 C19 C20 -159.8(2) . . . . ?
Cu1 N2 C19 C24 21.0(2) . . . . ?
Cu1 N3 C15 C10 -8.8(3) . . . . ?
Cu1 N3 C15 C14 169.65(19) . . . . ?
Cu1 N3 C18 C17 -170.7(3) . . . . ?
Cu1 N4 C24 C19 -7.9(3) . . . . ?
Cu1 N4 C24 C23 169.31(17) . . . . ?
Cu1 N4 C27 C26 -172.2(2) . . . . ?
Cu2 N5 C46 C47 170.3(2) . . . . ?
Cu2 N5 C50 C49 -169.36(17) . . . . ?
Cu2 N5 C50 C51 9.6(3) . . . . ?
Cu2 N6 C33 C32 -24.9(2) . . . . ?
Cu2 N6 C33 C34 157.4(2) . . . . ?
Cu2 N6 C42 C41 -17.3(2) . . . . ?
Cu2 N6 C42 C43 164.8(2) . . . . ?
Cu2 N6 C51 C50 -12.2(2) . . . . ?
Cu2 N6 C51 C52 166.7(2) . . . . ?
Cu2 N7 C28 C29 163.7(3) . . . . ?
Cu2 N7 C32 C31 -162.8(2) . . . . ?
Cu2 N7 C32 C33 15.0(3) . . . . ?
Cu2 N8 C37 C38 171.0(3) . . . . ?
Cu2 N8 C41 C40 -171.8(2) . . . . ?
Cu2 N8 C41 C42 7.0(3) . . . . ?
N1 C1 C2 C3 4.3(5) . . . . ?
N1 C5 C9 N2 -10.5(3) . . . . ?
N1 C5 C9 C8 170.6(2) . . . . ?
N2 C10 C11 C12 -173.3(3) . . . . ?
N2 C10 C15 N3 -7.9(3) . . . . ?
N2 C10 C15 C14 173.6(2) . . . . ?
N2 C19 C20 C21 -175.9(2) . . . . ?
N2 C19 C24 N4 -9.6(3) . . . . ?
N2 C19 C24 C23 173.1(2) . . . . ?
N5 C46 C47 C48 -2.1(4) . . . . ?
N5 C50 C51 N6 2.6(3) . . . . ?
N5 C50 C51 C52 -176.3(2) . . . . ?
N6 C33 C34 C35 175.8(3) . . . . ?
N6 C42 C43 C44 173.8(2) . . . . ?
N6 C51 C52 C53 177.8(2) . . . . ?
N7 C28 C29 C30 -2.6(6) . . . . ?
N7 C32 C33 N6 8.0(3) . . . . ?
N7 C32 C33 C34 -174.2(2) . . . . ?
N8 C37 C38 C39 -0.8(6) . . . . ?
N8 C41 C42 N6 7.7(3) . . . . ?
N8 C41 C42 C43 -174.4(2) . . . . ?
C1 N1 C5 C4 -5.4(4) . . . . ?
C1 N1 C5 C9 177.8(2) . . . . ?
C1 C2 C3 C4 -2.7(5) . . . . ?
C2 C3 C4 C5 -2.5(4) . . . . ?
C2 C3 C4 C6 175.0(3) . . . . ?
C3 C4 C5 N1 6.8(4) . . . . ?
C3 C4 C5 C9 -176.5(2) . . . . ?
C3 C4 C6 C7 -178.7(3) . . . . ?
C4 C5 C9 N2 172.6(2) . . . . ?
C4 C5 C9 C8 -6.4(4) . . . . ?
C4 C6 C7 C8 -3.0(5) . . . . ?
C5 N1 C1 C2 -0.3(4) . . . . ?
C5 C4 C6 C7 -1.3(4) . . . . ?
C6 C4 C5 N1 -170.9(2) . . . . ?
C6 C4 C5 C9 5.9(4) . . . . ?
C6 C7 C8 C9 2.6(4) . . . . ?
C7 C8 C9 N2 -176.7(2) . . . . ?
C7 C8 C9 C5 2.1(4) . . . . ?
C9 N2 C10 C11 81.4(3) . . . . ?
C9 N2 C10 C15 -95.4(2) . . . . ?
C9 N2 C19 C20 -46.2(3) . . . . ?
C9 N2 C19 C24 134.6(2) . . . . ?
C10 N2 C9 C5 148.5(2) . . . . ?
C10 N2 C9 C8 -32.6(3) . . . . ?
C10 N2 C19 C20 83.4(3) . . . . ?
C10 N2 C19 C24 -95.8(2) . . . . ?
C10 C11 C12 C13 -1.4(5) . . . . ?
C11 C10 C15 N3 175.3(3) . . . . ?
C11 C10 C15 C14 -3.2(4) . . . . ?
C11 C12 C13 C14 -0.5(5) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C12 C13 C14 C16 -179.1(3) . . . . ?
C13 C14 C15 N3 -177.2(3) . . . . ?
C13 C14 C15 C10 1.3(4) . . . . ?
C13 C14 C16 C17 178.1(3) . . . . ?
C14 C16 C17 C18 -0.8(6) . . . . ?
C15 N3 C18 C17 -1.8(5) . . . . ?
C15 C10 C11 C12 3.3(5) . . . . ?
C15 C14 C16 C17 -1.6(5) . . . . ?
C16 C14 C15 N3 2.5(4) . . . . ?
C16 C14 C15 C10 -179.0(3) . . . . ?
C16 C17 C18 N3 2.7(6) . . . . ?
C18 N3 C15 C10 -179.3(3) . . . . ?
C18 N3 C15 C14 -0.8(4) . . . . ?
C19 N2 C9 C5 -81.9(2) . . . . ?
C19 N2 C9 C8 97.0(3) . . . . ?
C19 N2 C10 C11 -47.8(3) . . . . ?
C19 N2 C10 C15 135.5(2) . . . . ?
C19 C20 C21 C22 1.5(4) . . . . ?
C20 C19 C24 N4 171.1(2) . . . . ?
C20 C19 C24 C23 -6.1(3) . . . . ?
C20 C21 C22 C23 -3.3(4) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C21 C22 C23 C25 -177.5(3) . . . . ?
C22 C23 C24 N4 -172.9(2) . . . . ?
C22 C23 C24 C19 4.3(3) . . . . ?
C22 C23 C25 C26 174.4(3) . . . . ?
C23 C25 C26 C27 -0.8(4) . . . . ?
C24 N4 C27 C26 -2.2(4) . . . . ?
C24 C19 C20 C21 3.3(4) . . . . ?
C24 C23 C25 C26 -3.5(4) . . . . ?
C25 C23 C24 N4 5.1(3) . . . . ?
C25 C23 C24 C19 -177.7(2) . . . . ?
C25 C26 C27 N4 3.8(4) . . . . ?
C27 N4 C24 C19 -179.5(2) . . . . ?
C27 N4 C24 C23 -2.3(3) . . . . ?
C28 N7 C32 C31 4.1(4) . . . . ?
C28 N7 C32 C33 -178.1(3) . . . . ?
C28 C29 C30 C31 2.5(6) . . . . ?
C29 C30 C31 C32 0.6(5) . . . . ?
C29 C30 C31 C36 -178.0(3) . . . . ?
C30 C31 C32 N7 -4.0(4) . . . . ?
C30 C31 C32 C33 178.2(3) . . . . ?
C30 C31 C36 C35 179.3(3) . . . . ?
C31 C32 C33 N6 -174.1(2) . . . . ?
C31 C32 C33 C34 3.7(4) . . . . ?
C32 N7 C28 C29 -0.7(5) . . . . ?
C32 C31 C36 C35 0.7(4) . . . . ?
C32 C33 C34 C35 -1.8(4) . . . . ?
C33 N6 C42 C41 -132.2(2) . . . . ?
C33 N6 C42 C43 49.9(3) . . . . ?
C33 N6 C51 C50 103.4(2) . . . . ?
C33 N6 C51 C52 -77.7(3) . . . . ?
C33 C34 C35 C36 -0.6(5) . . . . ?
C34 C35 C36 C31 1.2(5) . . . . ?
C36 C31 C32 N7 174.7(3) . . . . ?
C36 C31 C32 C33 -3.1(4) . . . . ?
C37 N8 C41 C40 0.0(4) . . . . ?
C37 N8 C41 C42 178.7(3) . . . . ?
C37 C38 C39 C40 0.0(6) . . . . ?
C38 C39 C40 C41 0.8(5) . . . . ?
C38 C39 C40 C45 -177.5(3) . . . . ?
C39 C40 C41 N8 -0.7(4) . . . . ?
C39 C40 C41 C42 -179.4(2) . . . . ?
C39 C40 C45 C44 175.7(3) . . . . ?
C40 C41 C42 N6 -173.6(2) . . . . ?
C40 C41 C42 C43 4.4(4) . . . . ?
C41 N8 C37 C38 0.8(5) . . . . ?
C41 C40 C45 C44 -2.4(4) . . . . ?
C41 C42 C43 C44 -4.0(4) . . . . ?
C42 N6 C33 C32 91.0(2) . . . . ?
C42 N6 C33 C34 -86.7(3) . . . . ?
C42 N6 C51 C50 -128.3(2) . . . . ?
C42 N6 C51 C52 50.6(3) . . . . ?
C42 C43 C44 C45 0.4(4) . . . . ?
C43 C44 C45 C40 2.9(5) . . . . ?
C45 C40 C41 N8 177.6(3) . . . . ?
C45 C40 C41 C42 -1.1(4) . . . . ?
C46 N5 C50 C49 2.4(3) . . . . ?
C46 N5 C50 C51 -178.7(2) . . . . ?
C46 C47 C48 C49 1.9(4) . . . . ?
C47 C48 C49 C50 0.3(4) . . . . ?
C47 C48 C49 C54 179.3(3) . . . . ?
C48 C49 C50 N5 -2.5(3) . . . . ?
C48 C49 C50 C51 178.6(2) . . . . ?
C48 C49 C54 C53 -180.0(3) . . . . ?
C49 C50 C51 N6 -178.4(2) . . . . ?
C49 C50 C51 C52 2.6(3) . . . . ?
C50 N5 C46 C47 -0.1(4) . . . . ?
C50 C49 C54 C53 -0.9(4) . . . . ?
C50 C51 C52 C53 -3.3(4) . . . . ?
C51 N6 C33 C32 -141.2(2) . . . . ?
C51 N6 C33 C34 41.1(3) . . . . ?
C51 N6 C42 C41 98.6(2) . . . . ?
C51 N6 C42 C43 -79.3(3) . . . . ?
C51 C52 C53 C54 1.9(4) . . . . ?
C52 C53 C54 C49 0.3(4) . . . . ?
C54 C49 C50 N5 178.4(2) . . . . ?
C54 C49 C50 C51 -0.5(3) . . . . ?
