#------------------------------------------------------------------------------
#$Date: 2024-09-28 00:56:01 +0200 (Sat 28 de Sep de 2024) $
#$Revision: 294933 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/71/7717118.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_7717118
loop_
_publ_author_name
'Lv, Xiaojuan'
'Qian, Long'
'Tkachenko, Nikolay V.'
'Zhang, Tao'
'Qiu, Fengxian'
'Aratani, Naoki'
'Ikeue, Takahisa'
'Pan, Jianming'
'Xue, Songlin'
_publ_section_title
;
 Copper Complexation of Rosarin: Formation of a Bis-copper Rosarin and a
 Mono-copper Linear Tridipyrrin
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D4DT02161D
_journal_year                    2024
_chemical_formula_moiety         'C45 H12 Cl2 Cu2 F15 N6, C H2 Cl2'
_chemical_formula_sum            'C46 H14 Cl4 Cu2 F15 N6'
_chemical_formula_weight         1204.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-05-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-06-24 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.606(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8187(4)
_cell_length_b                   33.2549(14)
_cell_length_c                   16.0729(6)
_cell_measurement_reflns_used    7779
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      52.40
_cell_measurement_theta_min      2.31
_cell_volume                     4691.1(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      193.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33962
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.041
_diffrn_reflns_theta_min         2.312
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.861
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1068 before and 0.0694 after correction.
The Ratio of minimum to maximum transmission is 0.7998.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       block
_exptl_crystal_F_000             2372
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         8601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0612
_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)+(0.0797P)²+2.4531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5458
_reflns_number_total             8601
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02161d2.cif
_cod_data_source_block           230506lu_lgpz276781_0m_b
_cod_database_code               7717118
_shelx_shelxl_version_number     2016/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: Cu1(0.82) Cu2(0.86) Cu3(0.32)
3.a Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C13(H13), C14(H14), C24(H24), C25(H25), C28(H28), C29(H29),
 C39(H39), C40(H40), C43(H43), C44(H44)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.09078(10) 0.30043(3) 0.47729(5) 0.0307(2) Uani 0.82 1 d . . P . .
Cu2 Cu 1.02092(9) 0.35629(3) 0.38753(5) 0.0293(2) Uani 0.86 1 d . . P . .
Cu3 Cu 0.8622(2) 0.33851(7) 0.49606(12) 0.0286(5) Uani 0.32 1 d . . P . .
Cl0A Cl 0.86098(18) 0.30170(5) 0.38852(9) 0.0579(4) Uani 1 1 d . . . . .
Cl1A Cl 1.08220(18) 0.36443(4) 0.53287(8) 0.0523(4) Uani 1 1 d . . . . .
F1 F 0.3577(3) 0.30429(9) 0.65015(19) 0.0488(8) Uani 1 1 d . . . . .
F2 F 0.1382(4) 0.32524(11) 0.7461(2) 0.0588(9) Uani 1 1 d . . . . .
F3 F 0.1215(4) 0.40200(11) 0.80214(19) 0.0577(9) Uani 1 1 d . . . . .
F4 F 0.3323(4) 0.45656(10) 0.7665(2) 0.0616(10) Uani 1 1 d . . . . .
F5 F 0.5559(4) 0.43577(9) 0.67380(19) 0.0510(8) Uani 1 1 d . . . . .
F6 F 1.2316(4) 0.14829(11) 0.4358(2) 0.0652(10) Uani 1 1 d . . . . .
F7 F 1.4022(4) 0.08136(10) 0.4604(2) 0.0674(10) Uani 1 1 d . . . . .
F8 F 1.6495(4) 0.08146(10) 0.5737(2) 0.0678(10) Uani 1 1 d . . . . .
F9 F 1.7352(4) 0.14986(12) 0.6585(2) 0.0656(10) Uani 1 1 d . . . . .
F10 F 1.5670(4) 0.21697(10) 0.6322(2) 0.0572(9) Uani 1 1 d . . . . .
F11 F 1.3138(4) 0.48294(10) 0.25384(19) 0.0591(9) Uani 1 1 d . . . . .
F12 F 1.3892(5) 0.52401(11) 0.1202(2) 0.0768(12) Uani 1 1 d . . . . .
F13 F 1.2515(5) 0.50662(11) -0.0350(2) 0.0744(11) Uani 1 1 d . . . . .
F14 F 1.0447(4) 0.44710(11) -0.05483(18) 0.0635(10) Uani 1 1 d . . . . .
F15 F 0.9737(4) 0.40418(10) 0.07756(18) 0.0522(9) Uani 1 1 d . . . . .
N1 N 1.1972(5) 0.35815(12) 0.3244(2) 0.0331(10) Uani 1 1 d . . . . .
N2 N 0.9092(5) 0.40281(12) 0.3417(2) 0.0310(9) Uani 1 1 d . . . . .
N3 N 0.7133(4) 0.38154(12) 0.4817(2) 0.0317(10) Uani 1 1 d . . . . .
N4 N 0.7965(4) 0.30841(13) 0.5916(2) 0.0348(10) Uani 1 1 d . . . . .
N5 N 1.0770(5) 0.25823(12) 0.5597(2) 0.0339(10) Uani 1 1 d . . . . .
N6 N 1.2752(5) 0.28333(13) 0.4306(2) 0.0341(10) Uani 1 1 d . . . . .
C1 C 0.3563(6) 0.34195(16) 0.6787(3) 0.0363(12) Uani 1 1 d . . . . .
C2 C 0.2438(6) 0.35233(17) 0.7286(3) 0.0377(13) Uani 1 1 d . . . . .
C3 C 0.2362(6) 0.39132(18) 0.7567(3) 0.0398(13) Uani 1 1 d . . . . .
C4 C 0.3391(6) 0.41899(16) 0.7381(3) 0.0394(13) Uani 1 1 d . . . . .
C5 C 0.4531(6) 0.40790(16) 0.6898(3) 0.0354(12) Uani 1 1 d . . . . .
C6 C 0.4653(5) 0.36930(15) 0.6585(3) 0.0300(11) Uani 1 1 d . . . . .
C7 C 0.5872(5) 0.35786(15) 0.6052(3) 0.0297(11) Uani 1 1 d . . . . .
C8 C 0.5921(6) 0.38042(16) 0.5305(3) 0.0339(12) Uani 1 1 d . . . . .
C9 C 0.4759(6) 0.40595(18) 0.4925(3) 0.0434(14) Uani 1 1 d . . . . .
H9 H 0.378777 0.410594 0.511589 0.052 Uiso 1 1 calc R . . . .
C10 C 0.5299(6) 0.42264(18) 0.4230(3) 0.0423(14) Uani 1 1 d . . . . .
H10 H 0.476715 0.441055 0.385552 0.051 Uiso 1 1 calc R . . . .
C11 C 0.6773(6) 0.40780(15) 0.4170(3) 0.0326(12) Uani 1 1 d . . . . .
C12 C 0.7724(5) 0.41861(15) 0.3535(3) 0.0304(11) Uani 1 1 d . . . . .
C13 C 0.7338(6) 0.45004(16) 0.2932(3) 0.0389(13) Uani 1 1 d . . . . .
H13 H 0.643311 0.465697 0.288847 0.047 Uiso 1 1 calc R . . . .
C14 C 0.8464(6) 0.45324(17) 0.2449(3) 0.0399(13) Uani 1 1 d . . . . .
H14 H 0.850659 0.471500 0.199788 0.048 Uiso 1 1 calc R . . . .
C15 C 0.9623(6) 0.42400(15) 0.2730(3) 0.0355(12) Uani 1 1 d . . . . .
C16 C 1.1001(6) 0.41755(15) 0.2434(3) 0.0318(11) Uani 1 1 d . . . . .
C17 C 1.1364(6) 0.44343(15) 0.1709(3) 0.0349(12) Uani 1 1 d . . . . .
C18 C 1.0713(6) 0.43440(16) 0.0902(3) 0.0383(13) Uani 1 1 d . . . . .
C19 C 1.1089(7) 0.45619(18) 0.0216(3) 0.0456(15) Uani 1 1 d . . . . .
C20 C 1.2148(7) 0.48650(18) 0.0324(3) 0.0510(16) Uani 1 1 d . . . . .
C21 C 1.2844(7) 0.49529(17) 0.1104(4) 0.0480(15) Uani 1 1 d . . . . .
C22 C 1.2414(6) 0.47381(16) 0.1788(3) 0.0403(13) Uani 1 1 d . . . . .
C23 C 1.2137(6) 0.38885(15) 0.2686(3) 0.0311(11) Uani 1 1 d . . . . .
C24 C 1.3592(6) 0.38574(15) 0.2388(3) 0.0341(12) Uani 1 1 d . . . . .
H24 H 1.400251 0.403180 0.199922 0.041 Uiso 1 1 calc R . . . .
C25 C 1.4292(6) 0.35302(16) 0.2764(3) 0.0366(12) Uani 1 1 d . . . . .
H25 H 1.528660 0.343512 0.269248 0.044 Uiso 1 1 calc R . . . .
C26 C 1.3268(6) 0.33612(16) 0.3276(3) 0.0340(12) Uani 1 1 d . . . . .
C27 C 1.3556(6) 0.29893(16) 0.3725(3) 0.0369(12) Uani 1 1 d . . . . .
C28 C 1.4782(7) 0.27244(19) 0.3570(4) 0.0593(18) Uani 1 1 d . . . . .
H28 H 1.551675 0.276714 0.318454 0.071 Uiso 1 1 calc R . . . .
C29 C 1.4693(7) 0.2405(2) 0.4071(4) 0.0584(17) Uani 1 1 d . . . . .
H29 H 1.534909 0.217798 0.409946 0.070 Uiso 1 1 calc R . . . .
C30 C 1.3433(6) 0.24662(16) 0.4559(3) 0.0384(12) Uani 1 1 d . . . . .
C31 C 1.3003(6) 0.22181(15) 0.5170(3) 0.0330(12) Uani 1 1 d . . . . .
C32 C 1.3945(5) 0.18532(16) 0.5332(3) 0.0333(12) Uani 1 1 d . . . . .
C33 C 1.5232(6) 0.18359(16) 0.5890(3) 0.0396(13) Uani 1 1 d . . . . .
C34 C 1.6106(6) 0.14938(18) 0.6028(3) 0.0404(13) Uani 1 1 d . . . . .
C35 C 1.5686(6) 0.11497(16) 0.5597(3) 0.0418(13) Uani 1 1 d . . . . .
C36 C 1.4415(7) 0.11501(17) 0.5040(4) 0.0431(13) Uani 1 1 d . . . . .
C37 C 1.3568(6) 0.14935(17) 0.4922(3) 0.0409(13) Uani 1 1 d . . . . .
C38 C 1.1803(6) 0.22693(16) 0.5681(3) 0.0363(12) Uani 1 1 d . . . . .
C39 C 1.1483(6) 0.20226(17) 0.6359(3) 0.0450(14) Uani 1 1 d . . . . .
H39 H 1.200263 0.178238 0.653363 0.054 Uiso 1 1 calc R . . . .
C40 C 1.0285(6) 0.21923(17) 0.6719(3) 0.0436(14) Uani 1 1 d . . . . .
H40 H 0.984297 0.209704 0.719763 0.052 Uiso 1 1 calc R . . . .
C41 C 0.9841(6) 0.25362(16) 0.6239(3) 0.0364(12) Uani 1 1 d . . . . .
C42 C 0.8649(5) 0.27948(15) 0.6417(3) 0.0313(11) Uani 1 1 d . . . . .
C43 C 0.7963(6) 0.27846(16) 0.7191(3) 0.0376(13) Uani 1 1 d . . . . .
H43 H 0.822092 0.260763 0.764654 0.045 Uiso 1 1 calc R . . . .
C44 C 0.6871(6) 0.30761(16) 0.7149(3) 0.0397(13) Uani 1 1 d . . . . .
H44 H 0.623615 0.313935 0.757526 0.048 Uiso 1 1 calc R . . . .
C45 C 0.6845(6) 0.32720(16) 0.6348(3) 0.0333(12) Uani 1 1 d . . . . .
Cl1 Cl 0.7168(2) 0.11518(6) 0.36754(11) 0.0786(6) Uani 1 1 d . . . . .
Cl2 Cl 0.8416(2) 0.18781(6) 0.44728(12) 0.0788(6) Uani 1 1 d . . . . .
C46 C 0.8791(7) 0.14482(19) 0.3916(4) 0.0560(16) Uani 1 1 d . . . . .
H46A H 0.957532 0.128669 0.424790 0.067 Uiso 1 1 calc R . . . .
H46B H 0.920926 0.152748 0.338991 0.067 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.9170 3.6935 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 '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
Cu2 Cu1 Cu3 60.12(6) . . ?
Cl0A Cu1 Cu2 57.82(5) . . ?
Cl0A Cu1 Cu3 52.49(7) . . ?
Cl1A Cu1 Cu2 60.18(4) . . ?
Cl1A Cu1 Cu3 54.00(7) . . ?
Cl1A Cu1 Cl0A 99.12(6) . . ?
N5 Cu1 Cu2 160.36(13) . . ?
N5 Cu1 Cu3 100.63(13) . . ?
N5 Cu1 Cl0A 108.53(13) . . ?
N5 Cu1 Cl1A 113.26(13) . . ?
N5 Cu1 N6 99.37(17) . . ?
N6 Cu1 Cu2 99.79(12) . . ?
N6 Cu1 Cu3 159.90(13) . . ?
N6 Cu1 Cl0A 118.23(13) . . ?
N6 Cu1 Cl1A 118.63(14) . . ?
Cu1 Cu2 Cu3 60.54(6) . . ?
Cl0A Cu2 Cu1 60.37(5) . . ?
Cl0A Cu2 Cu3 53.31(7) . . ?
Cl0A Cu2 Cl1A 99.49(6) . . ?
Cl1A Cu2 Cu1 58.16(4) . . ?
Cl1A Cu2 Cu3 53.57(7) . . ?
N1 Cu2 Cu1 99.67(12) . . ?
N1 Cu2 Cu3 159.59(13) . . ?
N1 Cu2 Cl0A 123.54(13) . . ?
N1 Cu2 Cl1A 113.36(13) . . ?
N1 Cu2 N2 100.31(16) . . ?
N2 Cu2 Cu1 159.74(12) . . ?
N2 Cu2 Cu3 99.26(13) . . ?
N2 Cu2 Cl0A 110.05(13) . . ?
N2 Cu2 Cl1A 110.06(12) . . ?
Cu2 Cu3 Cu1 59.34(5) . . ?
Cl0A Cu3 Cu1 62.24(7) . . ?
Cl0A Cu3 Cu2 60.58(7) . . ?
Cl0A Cu3 Cl1A 112.85(11) . . ?
Cl1A Cu3 Cu1 60.34(7) . . ?
Cl1A Cu3 Cu2 61.96(7) . . ?
N3 Cu3 Cu1 158.68(16) . . ?
N3 Cu3 Cu2 99.60(14) . . ?
N3 Cu3 Cl0A 112.32(15) . . ?
N3 Cu3 Cl1A 108.59(17) . . ?
N3 Cu3 N4 102.75(19) . . ?
N4 Cu3 Cu1 98.24(15) . . ?
N4 Cu3 Cu2 157.58(16) . . ?
N4 Cu3 Cl0A 111.39(17) . . ?
N4 Cu3 Cl1A 108.39(15) . . ?
Cu2 Cl0A Cu1 61.82(5) . . ?
Cu3 Cl0A Cu1 65.27(7) . . ?
Cu3 Cl0A Cu2 66.11(7) . . ?
Cu1 Cl1A Cu2 61.65(4) . . ?
Cu3 Cl1A Cu1 65.66(7) . . ?
Cu3 Cl1A Cu2 64.48(7) . . ?
C23 N1 Cu2 120.4(3) . . ?
C26 N1 Cu2 132.8(3) . . ?
C26 N1 C23 106.5(4) . . ?
C12 N2 Cu2 133.4(3) . . ?
C12 N2 C15 106.4(4) . . ?
C15 N2 Cu2 119.7(3) . . ?
C8 N3 Cu3 117.6(3) . . ?
C11 N3 Cu3 131.6(3) . . ?
C11 N3 C8 108.2(4) . . ?
C42 N4 Cu3 132.5(3) . . ?
C42 N4 C45 108.3(4) . . ?
C45 N4 Cu3 115.7(3) . . ?
C38 N5 Cu1 121.8(3) . . ?
C38 N5 C41 106.0(4) . . ?
C41 N5 Cu1 131.9(3) . . ?
C27 N6 Cu1 132.9(4) . . ?
C27 N6 C30 107.5(4) . . ?
C30 N6 Cu1 119.6(3) . . ?
F1 C1 C2 117.8(5) . . ?
F1 C1 C6 120.4(5) . . ?
C2 C1 C6 121.8(5) . . ?
F2 C2 C1 120.4(5) . . ?
F2 C2 C3 120.3(5) . . ?
C3 C2 C1 119.1(5) . . ?
F3 C3 C2 119.2(5) . . ?
C4 C3 F3 119.8(5) . . ?
C4 C3 C2 121.0(5) . . ?
F4 C4 C3 120.7(5) . . ?
F4 C4 C5 120.2(5) . . ?
C3 C4 C5 119.1(5) . . ?
F5 C5 C4 117.9(5) . . ?
F5 C5 C6 119.5(4) . . ?
C4 C5 C6 122.6(5) . . ?
C1 C6 C5 116.3(5) . . ?
C1 C6 C7 121.6(5) . . ?
C5 C6 C7 122.1(4) . . ?
C8 C7 C6 115.8(4) . . ?
C45 C7 C6 116.6(4) . . ?
C45 C7 C8 127.5(5) . . ?
N3 C8 C7 125.6(4) . . ?
N3 C8 C9 107.7(4) . . ?
C7 C8 C9 126.7(5) . . ?
C8 C9 H9 126.3 . . ?
C10 C9 C8 107.3(5) . . ?
C10 C9 H9 126.3 . . ?
C9 C10 H10 125.9 . . ?
C9 C10 C11 108.2(5) . . ?
C11 C10 H10 125.9 . . ?
N3 C11 C10 108.6(4) . . ?
N3 C11 C12 126.4(4) . . ?
C10 C11 C12 125.0(4) . . ?
N2 C12 C11 126.8(4) . . ?
N2 C12 C13 110.1(4) . . ?
C11 C12 C13 123.1(4) . . ?
C12 C13 H13 125.9 . . ?
C14 C13 C12 108.1(5) . . ?
C14 C13 H13 125.9 . . ?
C13 C14 H14 126.0 . . ?
C13 C14 C15 108.1(4) . . ?
C15 C14 H14 126.0 . . ?
N2 C15 C14 107.3(4) . . ?
C16 C15 N2 124.3(5) . . ?
C16 C15 C14 128.4(5) . . ?
C15 C16 C17 116.3(4) . . ?
C15 C16 C23 129.5(4) . . ?
C23 C16 C17 114.1(4) . . ?
C18 C17 C16 119.7(5) . . ?
C22 C17 C16 122.9(4) . . ?
C22 C17 C18 117.2(4) . . ?
F15 C18 C17 120.5(4) . . ?
F15 C18 C19 118.4(5) . . ?
C19 C18 C17 121.1(5) . . ?
F14 C19 C18 120.0(5) . . ?
F14 C19 C20 120.3(5) . . ?
C20 C19 C18 119.6(5) . . ?
F13 C20 C19 118.6(5) . . ?
F13 C20 C21 120.7(6) . . ?
C21 C20 C19 120.7(5) . . ?
F12 C21 C20 120.4(5) . . ?
F12 C21 C22 121.0(5) . . ?
C20 C21 C22 118.6(5) . . ?
F11 C22 C17 120.5(4) . . ?
F11 C22 C21 116.8(5) . . ?
C17 C22 C21 122.6(5) . . ?
N1 C23 C16 124.8(5) . . ?
N1 C23 C24 108.9(4) . . ?
C16 C23 C24 126.3(4) . . ?
C23 C24 H24 126.5 . . ?
C25 C24 C23 107.1(4) . . ?
C25 C24 H24 126.5 . . ?
C24 C25 H25 126.5 . . ?
C24 C25 C26 107.0(5) . . ?
C26 C25 H25 126.5 . . ?
N1 C26 C25 110.6(4) . . ?
N1 C26 C27 126.2(4) . . ?
C25 C26 C27 123.2(5) . . ?
N6 C27 C26 127.2(5) . . ?
N6 C27 C28 110.1(5) . . ?
C28 C27 C26 122.6(5) . . ?
C27 C28 H28 126.5 . . ?
C29 C28 C27 107.0(5) . . ?
C29 C28 H28 126.5 . . ?
C28 C29 H29 126.0 . . ?
C28 C29 C30 108.1(5) . . ?
C30 C29 H29 126.0 . . ?
N6 C30 C29 107.3(4) . . ?
C31 C30 N6 126.4(5) . . ?
C31 C30 C29 126.3(5) . . ?
C30 C31 C32 115.6(4) . . ?
C30 C31 C38 128.5(5) . . ?
C38 C31 C32 115.9(4) . . ?
C33 C32 C31 124.2(5) . . ?
C33 C32 C37 114.6(5) . . ?
C37 C32 C31 121.2(4) . . ?
F10 C33 C32 118.6(5) . . ?
F10 C33 C34 118.0(5) . . ?
C32 C33 C34 123.4(5) . . ?
F9 C34 C33 120.2(5) . . ?
F9 C34 C35 120.5(5) . . ?
C35 C34 C33 119.2(5) . . ?
F8 C35 C34 120.0(5) . . ?
F8 C35 C36 120.3(5) . . ?
C36 C35 C34 119.6(5) . . ?
F7 C36 C35 119.6(5) . . ?
F7 C36 C37 120.8(5) . . ?
C35 C36 C37 119.7(5) . . ?
F6 C37 C32 118.6(5) . . ?
F6 C37 C36 117.9(5) . . ?
C36 C37 C32 123.4(5) . . ?
N5 C38 C31 123.9(4) . . ?
N5 C38 C39 109.5(4) . . ?
C31 C38 C39 126.6(5) . . ?
C38 C39 H39 126.1 . . ?
C40 C39 C38 107.8(5) . . ?
C40 C39 H39 126.1 . . ?
C39 C40 H40 126.7 . . ?
C39 C40 C41 106.6(4) . . ?
C41 C40 H40 126.7 . . ?
N5 C41 C40 110.1(4) . . ?
N5 C41 C42 126.2(5) . . ?
C42 C41 C40 123.8(5) . . ?
N4 C42 C41 127.6(4) . . ?
N4 C42 C43 109.3(4) . . ?
C41 C42 C43 123.2(5) . . ?
C42 C43 H43 126.4 . . ?
C44 C43 C42 107.2(4) . . ?
C44 C43 H43 126.4 . . ?
C43 C44 H44 125.8 . . ?
C43 C44 C45 108.4(5) . . ?
C45 C44 H44 125.8 . . ?
N4 C45 C44 106.8(4) . . ?
C7 C45 N4 126.7(4) . . ?
C7 C45 C44 126.5(5) . . ?
Cl1 C46 H46A 109.1 . . ?
Cl1 C46 H46B 109.1 . . ?
Cl2 C46 Cl1 112.6(3) . . ?
Cl2 C46 H46A 109.1 . . ?
Cl2 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
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 Cu2 2.3953(11) . ?
Cu1 Cu3 2.424(2) . ?
Cu1 Cl0A 2.3621(17) . ?
Cu1 Cl1A 2.3123(17) . ?
Cu1 N5 1.942(4) . ?
Cu1 N6 1.942(4) . ?
Cu2 Cu3 2.414(2) . ?
Cu2 Cl0A 2.3000(17) . ?
Cu2 Cl1A 2.3614(15) . ?
Cu2 N1 1.939(4) . ?
Cu2 N2 1.941(4) . ?
Cu3 Cl0A 2.117(3) . ?
Cu3 Cl1A 2.153(3) . ?
Cu3 N3 1.940(4) . ?
Cu3 N4 1.967(4) . ?
F1 C1 1.334(6) . ?
F2 C2 1.345(6) . ?
F3 C3 1.352(6) . ?
F4 C4 1.333(6) . ?
F5 C5 1.339(6) . ?
F6 C37 1.359(6) . ?
F7 C36 1.349(6) . ?
F8 C35 1.330(6) . ?
F9 C34 1.348(6) . ?
F10 C33 1.346(6) . ?
F11 C22 1.343(6) . ?
F12 C21 1.327(6) . ?
F13 C20 1.339(6) . ?
F14 C19 1.335(6) . ?
F15 C18 1.326(6) . ?
N1 C23 1.375(6) . ?
N1 C26 1.354(6) . ?
N2 C12 1.346(6) . ?
N2 C15 1.426(6) . ?
N3 C8 1.386(6) . ?
N3 C11 1.372(6) . ?
N4 C42 1.357(6) . ?
N4 C45 1.408(6) . ?
N5 C38 1.381(6) . ?
N5 C41 1.387(6) . ?
N6 C27 1.332(6) . ?
N6 C30 1.403(6) . ?
C1 C2 1.380(7) . ?
C1 C6 1.385(7) . ?
C2 C3 1.377(8) . ?
C3 C4 1.346(8) . ?
C4 C5 1.379(7) . ?
C5 C6 1.387(7) . ?
C6 C7 1.488(6) . ?
C7 C8 1.420(7) . ?
C7 C45 1.387(7) . ?
C8 C9 1.422(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.402(7) . ?
C11 C12 1.429(7) . ?
C12 C13 1.443(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.322(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.450(7) . ?
C15 C16 1.365(7) . ?
C16 C17 1.508(6) . ?
C16 C23 1.415(7) . ?
C17 C18 1.398(7) . ?
C17 C22 1.368(7) . ?
C18 C19 1.388(7) . ?
C19 C20 1.373(8) . ?
C20 C21 1.373(8) . ?
C21 C22 1.394(7) . ?
C23 C24 1.416(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.363(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.397(7) . ?
C26 C27 1.442(7) . ?
C27 C28 1.435(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.340(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.435(7) . ?
C30 C31 1.365(7) . ?
C31 C32 1.479(7) . ?
C31 C38 1.412(7) . ?
C32 C33 1.377(7) . ?
C32 C37 1.390(7) . ?
C33 C34 1.380(7) . ?
C34 C35 1.370(8) . ?
C35 C36 1.365(8) . ?
C36 C37 1.367(8) . ?
C38 C39 1.413(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.374(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.413(7) . ?
C41 C42 1.409(7) . ?
C42 C43 1.435(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.363(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.441(7) . ?
Cl1 C46 1.750(6) . ?
Cl2 C46 1.736(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 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 N5 C38 C31 -2.2(7) . . . . ?
Cu1 N5 C38 C39 176.4(4) . . . . ?
Cu1 N5 C41 C40 -174.4(4) . . . . ?
Cu1 N5 C41 C42 4.0(8) . . . . ?
Cu1 N6 C27 C26 2.3(8) . . . . ?
Cu1 N6 C27 C28 -175.9(4) . . . . ?
Cu1 N6 C30 C29 175.8(4) . . . . ?
Cu1 N6 C30 C31 -5.7(7) . . . . ?
Cu2 N1 C23 C16 -9.3(6) . . . . ?
Cu2 N1 C23 C24 173.1(3) . . . . ?
Cu2 N1 C26 C25 -171.6(4) . . . . ?
Cu2 N1 C26 C27 12.1(8) . . . . ?
Cu2 N2 C12 C11 11.0(8) . . . . ?
Cu2 N2 C12 C13 -170.8(4) . . . . ?
Cu2 N2 C15 C14 172.1(3) . . . . ?
Cu2 N2 C15 C16 -9.7(6) . . . . ?
Cu3 N3 C8 C7 18.7(7) . . . . ?
Cu3 N3 C8 C9 -161.7(4) . . . . ?
Cu3 N3 C11 C10 158.7(4) . . . . ?
Cu3 N3 C11 C12 -21.3(8) . . . . ?
Cu3 N4 C42 C41 -21.9(8) . . . . ?
Cu3 N4 C42 C43 158.3(4) . . . . ?
Cu3 N4 C45 C7 19.4(7) . . . . ?
Cu3 N4 C45 C44 -162.3(3) . . . . ?
F1 C1 C2 F2 -1.2(7) . . . . ?
F1 C1 C2 C3 -177.8(4) . . . . ?
F1 C1 C6 C5 178.9(4) . . . . ?
F1 C1 C6 C7 -0.2(7) . . . . ?
F2 C2 C3 F3 0.1(7) . . . . ?
F2 C2 C3 C4 -178.5(5) . . . . ?
F3 C3 C4 F4 2.3(8) . . . . ?
F3 C3 C4 C5 -178.3(4) . . . . ?
F4 C4 C5 F5 0.9(7) . . . . ?
F4 C4 C5 C6 -179.8(4) . . . . ?
F5 C5 C6 C1 179.1(4) . . . . ?
F5 C5 C6 C7 -1.8(7) . . . . ?
F7 C36 C37 F6 0.6(8) . . . . ?
F7 C36 C37 C32 -177.7(5) . . . . ?
F8 C35 C36 F7 -3.1(8) . . . . ?
F8 C35 C36 C37 178.0(5) . . . . ?
F9 C34 C35 F8 1.2(8) . . . . ?
F9 C34 C35 C36 179.6(5) . . . . ?
F10 C33 C34 F9 0.4(7) . . . . ?
F10 C33 C34 C35 180.0(5) . . . . ?
F12 C21 C22 F11 -1.7(9) . . . . ?
F12 C21 C22 C17 -178.5(5) . . . . ?
F13 C20 C21 F12 0.2(9) . . . . ?
F13 C20 C21 C22 179.4(6) . . . . ?
F14 C19 C20 F13 0.1(9) . . . . ?
F14 C19 C20 C21 -178.2(5) . . . . ?
F15 C18 C19 F14 1.5(8) . . . . ?
F15 C18 C19 C20 -177.1(5) . . . . ?
N1 C23 C24 C25 0.3(5) . . . . ?
N1 C26 C27 N6 -13.6(9) . . . . ?
N1 C26 C27 C28 164.3(5) . . . . ?
N2 C12 C13 C14 0.1(6) . . . . ?
N2 C15 C16 C17 -179.2(4) . . . . ?
N2 C15 C16 C23 3.4(8) . . . . ?
N3 C8 C9 C10 -1.4(6) . . . . ?
N3 C11 C12 N2 5.6(8) . . . . ?
N3 C11 C12 C13 -172.4(5) . . . . ?
N4 C42 C43 C44 -0.8(6) . . . . ?
N5 C38 C39 C40 -2.5(7) . . . . ?
N5 C41 C42 N4 15.0(9) . . . . ?
N5 C41 C42 C43 -165.3(5) . . . . ?
N6 C27 C28 C29 0.1(7) . . . . ?
N6 C30 C31 C32 -178.2(5) . . . . ?
N6 C30 C31 C38 0.0(9) . . . . ?
C1 C2 C3 F3 176.7(4) . . . . ?
C1 C2 C3 C4 -1.9(8) . . . . ?
C1 C6 C7 C8 121.1(5) . . . . ?
C1 C6 C7 C45 -60.3(6) . . . . ?
C2 C1 C6 C5 -1.4(7) . . . . ?
C2 C1 C6 C7 179.5(4) . . . . ?
C2 C3 C4 F4 -179.1(5) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C3 C4 C5 F5 -178.5(4) . . . . ?
C3 C4 C5 C6 0.8(8) . . . . ?
C4 C5 C6 C1 -0.2(7) . . . . ?
C4 C5 C6 C7 178.9(5) . . . . ?
C5 C6 C7 C8 -58.0(6) . . . . ?
C5 C6 C7 C45 120.6(5) . . . . ?
C6 C1 C2 F2 179.1(4) . . . . ?
C6 C1 C2 C3 2.4(8) . . . . ?
C6 C7 C8 N3 164.5(5) . . . . ?
C6 C7 C8 C9 -15.1(8) . . . . ?
C6 C7 C45 N4 172.5(5) . . . . ?
C6 C7 C45 C44 -5.4(8) . . . . ?
C7 C8 C9 C10 178.2(5) . . . . ?
C8 N3 C11 C10 -1.8(6) . . . . ?
C8 N3 C11 C12 178.2(5) . . . . ?
C8 C7 C45 N4 -9.1(9) . . . . ?
C8 C7 C45 C44 173.0(5) . . . . ?
C8 C9 C10 C11 0.3(7) . . . . ?
C9 C10 C11 N3 0.9(6) . . . . ?
C9 C10 C11 C12 -179.0(5) . . . . ?
C10 C11 C12 N2 -174.5(5) . . . . ?
C10 C11 C12 C13 7.6(8) . . . . ?
C11 N3 C8 C7 -177.7(5) . . . . ?
C11 N3 C8 C9 2.0(6) . . . . ?
C11 C12 C13 C14 178.4(5) . . . . ?
C12 N2 C15 C14 -0.4(5) . . . . ?
C12 N2 C15 C16 177.9(5) . . . . ?
C12 C13 C14 C15 -0.3(6) . . . . ?
C13 C14 C15 N2 0.4(6) . . . . ?
C13 C14 C15 C16 -177.7(5) . . . . ?
C14 C15 C16 C17 -1.4(8) . . . . ?
C14 C15 C16 C23 -178.8(5) . . . . ?
C15 N2 C12 C11 -178.0(5) . . . . ?
C15 N2 C12 C13 0.2(5) . . . . ?
C15 C16 C17 C18 -78.1(6) . . . . ?
C15 C16 C17 C22 107.7(6) . . . . ?
C15 C16 C23 N1 7.6(8) . . . . ?
C15 C16 C23 C24 -175.2(5) . . . . ?
C16 C17 C18 F15 2.5(8) . . . . ?
C16 C17 C18 C19 -176.4(5) . . . . ?
C16 C17 C22 F11 -2.6(8) . . . . ?
C16 C17 C22 C21 174.2(5) . . . . ?
C16 C23 C24 C25 -177.2(5) . . . . ?
C17 C16 C23 N1 -169.8(4) . . . . ?
C17 C16 C23 C24 7.3(7) . . . . ?
C17 C18 C19 F14 -179.7(5) . . . . ?
C17 C18 C19 C20 1.7(9) . . . . ?
C18 C17 C22 F11 -177.0(5) . . . . ?
C18 C17 C22 C21 -0.3(9) . . . . ?
C18 C19 C20 F13 178.7(5) . . . . ?
C18 C19 C20 C21 0.4(9) . . . . ?
C19 C20 C21 F12 178.4(6) . . . . ?
C19 C20 C21 C22 -2.3(9) . . . . ?
C20 C21 C22 F11 179.1(5) . . . . ?
C20 C21 C22 C17 2.3(9) . . . . ?
C22 C17 C18 F15 177.1(5) . . . . ?
C22 C17 C18 C19 -1.7(8) . . . . ?
C23 N1 C26 C25 1.9(5) . . . . ?
C23 N1 C26 C27 -174.4(5) . . . . ?
C23 C16 C17 C18 99.7(6) . . . . ?
C23 C16 C17 C22 -74.5(7) . . . . ?
C23 C24 C25 C26 0.8(6) . . . . ?
C24 C25 C26 N1 -1.7(6) . . . . ?
C24 C25 C26 C27 174.7(5) . . . . ?
C25 C26 C27 N6 170.5(5) . . . . ?
C25 C26 C27 C28 -11.6(8) . . . . ?
C26 N1 C23 C16 176.2(4) . . . . ?
C26 N1 C23 C24 -1.4(5) . . . . ?
C26 C27 C28 C29 -178.2(6) . . . . ?
C27 N6 C30 C29 -1.5(6) . . . . ?
C27 N6 C30 C31 177.0(5) . . . . ?
C27 C28 C29 C30 -1.0(8) . . . . ?
C28 C29 C30 N6 1.5(7) . . . . ?
C28 C29 C30 C31 -176.9(6) . . . . ?
C29 C30 C31 C32 0.0(8) . . . . ?
C29 C30 C31 C38 178.2(6) . . . . ?
C30 N6 C27 C26 179.0(5) . . . . ?
C30 N6 C27 C28 0.9(6) . . . . ?
C30 C31 C32 C33 88.6(6) . . . . ?
C30 C31 C32 C37 -91.9(6) . . . . ?
C30 C31 C38 N5 4.6(9) . . . . ?
C30 C31 C38 C39 -173.8(6) . . . . ?
C31 C32 C33 F10 0.2(8) . . . . ?
C31 C32 C33 C34 -179.4(5) . . . . ?
C31 C32 C37 F6 0.6(7) . . . . ?
C31 C32 C37 C36 179.0(5) . . . . ?
C31 C38 C39 C40 176.1(5) . . . . ?
C32 C31 C38 N5 -177.2(5) . . . . ?
C32 C31 C38 C39 4.4(8) . . . . ?
C32 C33 C34 F9 -180.0(5) . . . . ?
C32 C33 C34 C35 -0.4(8) . . . . ?
C33 C32 C37 F6 -179.9(5) . . . . ?
C33 C32 C37 C36 -1.5(8) . . . . ?
C33 C34 C35 F8 -178.4(5) . . . . ?
C33 C34 C35 C36 0.0(8) . . . . ?
C34 C35 C36 F7 178.6(5) . . . . ?
C34 C35 C36 C37 -0.4(8) . . . . ?
C35 C36 C37 F6 179.6(5) . . . . ?
C35 C36 C37 C32 1.2(9) . . . . ?
C37 C32 C33 F10 -179.3(5) . . . . ?
C37 C32 C33 C34 1.1(8) . . . . ?
C38 N5 C41 C40 -0.5(6) . . . . ?
C38 N5 C41 C42 177.8(5) . . . . ?
C38 C31 C32 C33 -89.8(6) . . . . ?
C38 C31 C32 C37 89.7(6) . . . . ?
C38 C39 C40 C41 2.1(7) . . . . ?
C39 C40 C41 N5 -1.0(6) . . . . ?
C39 C40 C41 C42 -179.4(5) . . . . ?
C40 C41 C42 N4 -166.9(5) . . . . ?
C40 C41 C42 C43 12.9(8) . . . . ?
C41 N5 C38 C31 -176.8(5) . . . . ?
C41 N5 C38 C39 1.8(6) . . . . ?
C41 C42 C43 C44 179.4(5) . . . . ?
C42 N4 C45 C7 -178.8(5) . . . . ?
C42 N4 C45 C44 -0.6(6) . . . . ?
C42 C43 C44 C45 0.4(6) . . . . ?
C43 C44 C45 N4 0.1(6) . . . . ?
C43 C44 C45 C7 178.3(5) . . . . ?
C45 N4 C42 C41 -179.3(5) . . . . ?
C45 N4 C42 C43 0.9(6) . . . . ?
C45 C7 C8 N3 -13.9(8) . . . . ?
C45 C7 C8 C9 166.5(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.387 0.000 0.000 253.2 60.2 ?
2 -0.209 0.500 0.500 253.2 60.2 ?
