#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:20:14 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298935 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/75/7717574.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_7717574
loop_
_publ_author_name
'Liyanage, Hansani T Lekam Wasam'
'Smith, Mark D.'
'Wheeler, Kraig A.'
'Semeniuc, Radu F.'
_publ_section_title
;
 Accessing bimetallic complexes through a variable bridging ligand
 strategy.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1063
_journal_page_last               1078
_journal_paper_doi               10.1039/d4dt02903h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         '0.28(H2 O), 0.229(O1), 2(C19 H16 Cu N6 O3)'
_chemical_formula_sum            'C38 H32.56 Cu2 N12 O6.51'
_chemical_formula_weight         888.56
_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             2024-11-04
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-13 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                114.194(3)
_cell_angle_beta                 93.294(3)
_cell_angle_gamma                103.183(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6542(6)
_cell_length_b                   13.8554(8)
_cell_length_c                   16.0283(9)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.302
_cell_measurement_theta_min      3.597
_cell_volume                     1876.4(2)
_computing_cell_refinement       'SAINT+ V8.40B (Bruker AXS Inc., 2020)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2013)'
_computing_data_reduction        'SAINT+ Ve8.40B (Bruker-AXS, 2020)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2019/1)'
_computing_structure_solution    'XT (Sheldrick, 2018/2)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX II CCD'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       '\three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'focusing mirror'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42460
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.243
_diffrn_reflns_theta_min         3.067
_diffrn_source                   'fine focus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    1.965
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             909
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         6721
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0376
_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)+(0.0270P)²+3.9450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0986
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6029
_reflns_number_total             6721
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02903h2.cif
_cod_data_source_block           16rfs09
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7717572--7717578.cif.
;
_cod_database_code               7717574
_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   0.819
_shelx_estimated_absorpt_t_min   0.602
_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
 Cu1B-O2C \\sim Cu1B-O2B
 with sigma of 0.02
 O2C-C18C \\sim O2B-C18B
 with sigma of 0.02
 O3C-C18C \\sim O3B-C18B
 with sigma of 0.02
 C18C-C19C \\sim C18B-C19B
 with sigma of 0.02
 Cu1B-C18C \\sim Cu1B-C18B
 with sigma of 0.04
 O2C-O3C \\sim O2B-O3B
 with sigma of 0.04
 O2C-C19C \\sim O2B-C19B
 with sigma of 0.04
 O3C-C19C \\sim O3B-C19B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O4A) \\sim Ueq, Uanis(O4B) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(O2C) = Uanis(O2B)
Uanis(O3C) = Uanis(O3B)
Uanis(C18C) = Uanis(C18B)
4. Rigid body (RIGU) restrains
 O2C, O3C, C18C, C19C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2B, O3B, C18B, C19B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2B, O3B, C18B, C19B, O2C, O3C, C18C, C19C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(O2C)=Sof(O3C)=Sof(C18C)=Sof(C19C)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(1)
 Sof(O2B)=Sof(O3B)=Sof(C18B)=Sof(C19B)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1)
 Sof(O1)=Sof(H1C)=Sof(H1D)=FVAR(2)
6.a Free rotating group:
 O1(H1C,H1D)
6.b Ternary CH refined with riding coordinates:
 C11A(H11A), C11B(H11B)
6.c Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A), C7A(H7A), C12A(H12A),
 C13A(H13A), C14A(H14A), C15A(H15A), C16A(H16A), C17A(H17A), C1B(H1B), C2B(H2B),
  C3B(H3B), C5B(H5B), C6B(H6B), C7B(H7B), C12B(H12B), C13B(H13B), C14B(H14B),
 C15B(H15B), C16B(H16B), C17B(H17B)
6.d Idealised Me refined as rotating group:
 C19A(H19G,H19H,H19I), C19B(H19A,H19B,H19C), C19C(H19D,H19E,H19F)
;
_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
O1 O 0.2345(11) 0.3545(11) 0.3971(7) 0.062(4) Uani 0.280(9) 1 d G . P . .
H1C H 0.195279 0.284309 0.377672 0.093 Uiso 0.280(9) 1 d G U P . .
H1D H 0.250819 0.362106 0.346995 0.093 Uiso 0.280(9) 1 d G U P . .
O4A O -0.288(4) -0.064(3) 0.746(2) 0.063(13) Uani 0.092(10) 1 d . U . A 1
Cu1A Cu 0.24741(4) 0.34251(3) 0.06756(3) 0.01642(10) Uani 1 1 d . . . . .
O1A O -0.0594(2) 0.07236(18) -0.12898(15) 0.0347(5) Uani 1 1 d . . . . .
O2A O 0.4285(2) 0.45112(15) 0.13755(13) 0.0197(4) Uani 1 1 d . . . . .
O3A O 0.3581(2) 0.44942(16) 0.26738(13) 0.0252(4) Uani 1 1 d . . . . .
N1A N 0.1313(2) 0.45136(18) 0.09582(15) 0.0169(5) Uani 1 1 d . . . . .
N2A N 0.0602(2) 0.23841(18) -0.00378(15) 0.0181(5) Uani 1 1 d . . . . .
N3A N 0.3124(3) 0.21660(19) 0.07619(16) 0.0216(5) Uani 1 1 d . . . . .
N4A N 0.2689(3) 0.11804(18) 0.00053(16) 0.0213(5) Uani 1 1 d . . . . .
N5A N 0.3254(2) 0.28613(18) -0.07534(16) 0.0200(5) Uani 1 1 d . . . . .
N6A N 0.2859(3) 0.17451(19) -0.12046(16) 0.0205(5) Uani 1 1 d . . . . .
C1A C 0.1767(3) 0.5597(2) 0.14345(18) 0.0201(6) Uani 1 1 d . . . . .
H1A H 0.277291 0.593776 0.164313 0.024 Uiso 1 1 calc R U . . .
C2A C 0.0814(3) 0.6262(2) 0.16430(19) 0.0241(6) Uani 1 1 d . . . . .
H2A H 0.117561 0.703898 0.197826 0.029 Uiso 1 1 calc R U . . .
C3A C -0.0633(3) 0.5780(2) 0.1359(2) 0.0248(6) Uani 1 1 d . . . . .
H3A H -0.128483 0.622290 0.149601 0.030 Uiso 1 1 calc R U . . .
C4A C -0.1169(3) 0.4621(2) 0.08607(19) 0.0214(6) Uani 1 1 d . . . . .
C5A C -0.2647(3) 0.4042(3) 0.0548(2) 0.0271(6) Uani 1 1 d . . . . .
H5A H -0.336354 0.442716 0.068287 0.033 Uiso 1 1 calc R U . . .
C6A C -0.3037(3) 0.2921(3) 0.0048(2) 0.0274(6) Uani 1 1 d . . . . .
H6A H -0.403457 0.253833 -0.014746 0.033 Uiso 1 1 calc R U . . .
C7A C -0.2014(3) 0.2315(2) -0.0186(2) 0.0246(6) Uani 1 1 d . . . . .
H7A H -0.232424 0.154021 -0.055163 0.030 Uiso 1 1 calc R U . . .
C8A C -0.0559(3) 0.2847(2) 0.01158(19) 0.0193(6) Uani 1 1 d . . . . .
C9A C -0.0139(3) 0.4014(2) 0.06588(18) 0.0182(5) Uani 1 1 d . . . . .
C10A C 0.0481(3) 0.1394(2) -0.07274(19) 0.0209(6) Uani 1 1 d . . . . .
C11A C 0.1918(3) 0.1086(2) -0.08426(19) 0.0207(6) Uani 1 1 d . . . . .
H11A H 0.168922 0.029874 -0.130995 0.025 Uiso 1 1 calc R U . . .
C12A C 0.3923(4) 0.2011(3) 0.1368(2) 0.0325(7) Uani 1 1 d . . . . .
H12A H 0.437564 0.256331 0.197032 0.039 Uiso 1 1 calc R U . . .
C13A C 0.4015(5) 0.0926(3) 0.1003(2) 0.0439(9) Uani 1 1 d . . . . .
H13A H 0.451950 0.060726 0.129970 0.053 Uiso 1 1 calc R U . . .
C14A C 0.3227(4) 0.0425(3) 0.0133(2) 0.0340(7) Uani 1 1 d . . . . .
H14A H 0.308212 -0.031870 -0.030376 0.041 Uiso 1 1 calc R U . . .
C15A C 0.4171(3) 0.3185(2) -0.1237(2) 0.0233(6) Uani 1 1 d . . . . .
H15A H 0.463228 0.393254 -0.108965 0.028 Uiso 1 1 calc R U . . .
C16A C 0.4370(3) 0.2281(3) -0.1994(2) 0.0269(6) Uani 1 1 d . . . . .
H16A H 0.496223 0.229595 -0.244444 0.032 Uiso 1 1 calc R U . . .
C17A C 0.3529(3) 0.1374(3) -0.19461(19) 0.0247(6) Uani 1 1 d . . . . .
H17A H 0.343313 0.062661 -0.235396 0.030 Uiso 1 1 calc R U . . .
C18A C 0.4491(3) 0.4800(2) 0.22523(19) 0.0207(6) Uani 1 1 d . . . . .
C19A C 0.5941(4) 0.5577(3) 0.2783(2) 0.0353(8) Uani 1 1 d . . . . .
H19G H 0.586833 0.633502 0.304867 0.053 Uiso 1 1 calc R U . . .
H19H H 0.664848 0.550203 0.236207 0.053 Uiso 1 1 calc R U . . .
H19I H 0.624876 0.539820 0.328268 0.053 Uiso 1 1 calc R U . . .
Cu1B Cu -0.15298(5) 0.18647(3) 0.42934(3) 0.02500(12) Uani 1 1 d D . . . .
O1B O -0.3459(2) 0.22020(17) 0.65794(14) 0.0278(5) Uani 1 1 d . . . . .
O2B O -0.0163(11) 0.2174(11) 0.3531(7) 0.0216(17) Uani 0.532(15) 1 d D . P B 1
O3B O -0.1932(14) 0.1272(15) 0.2300(11) 0.0260(17) Uani 0.532(15) 1 d D . P B 1
N1B N -0.1142(3) 0.04083(19) 0.40029(16) 0.0225(5) Uani 1 1 d . . . . .
N2B N -0.2580(3) 0.15124(19) 0.51985(16) 0.0212(5) Uani 1 1 d . . . . .
N3B N -0.3094(3) 0.26428(19) 0.41739(16) 0.0233(5) Uani 1 1 d . . . . .
N4B N -0.3436(3) 0.32845(19) 0.49870(16) 0.0218(5) Uani 1 1 d . . . . .
N5B N -0.0354(3) 0.3505(2) 0.54429(16) 0.0241(5) Uani 1 1 d . . . . .
N6B N -0.1222(3) 0.39610(19) 0.60372(16) 0.0220(5) Uani 1 1 d . . . . .
C1B C -0.0343(3) -0.0083(3) 0.3413(2) 0.0286(7) Uani 1 1 d . . . . .
H1B H 0.017076 0.029156 0.309555 0.034 Uiso 1 1 calc R U . . .
C2B C -0.0225(4) -0.1134(3) 0.3239(2) 0.0350(8) Uani 1 1 d . . . . .
H2B H 0.035293 -0.146344 0.280649 0.042 Uiso 1 1 calc R U . . .
C3B C -0.0944(4) -0.1686(3) 0.3693(2) 0.0331(7) Uani 1 1 d . . . . .
H3B H -0.086601 -0.239929 0.357674 0.040 Uiso 1 1 calc R U . . .
C4B C -0.1804(3) -0.1192(2) 0.4336(2) 0.0278(7) Uani 1 1 d . . . . .
C5B C -0.2576(3) -0.1675(2) 0.4856(2) 0.0315(7) Uani 1 1 d . . . . .
H5B H -0.254235 -0.238588 0.478156 0.038 Uiso 1 1 calc R U . . .
C6B C -0.3368(3) -0.1123(3) 0.5466(2) 0.0315(7) Uani 1 1 d . . . . .
H6B H -0.389345 -0.146530 0.580141 0.038 Uiso 1 1 calc R U . . .
C7B C -0.3428(3) -0.0058(3) 0.5611(2) 0.0278(7) Uani 1 1 d . . . . .
H7B H -0.398948 0.030669 0.603861 0.033 Uiso 1 1 calc R U . . .
C8B C -0.2668(3) 0.0456(2) 0.5128(2) 0.0223(6) Uani 1 1 d . . . . .
C9B C -0.1871(3) -0.0127(2) 0.44707(19) 0.0217(6) Uani 1 1 d . . . . .
C10B C -0.2975(3) 0.2263(2) 0.59023(18) 0.0199(6) Uani 1 1 d . . . . .
C11B C -0.2739(3) 0.3387(2) 0.58624(18) 0.0210(6) Uani 1 1 d . . . . .
H11B H -0.318871 0.385206 0.636721 0.025 Uiso 1 1 calc R U . . .
C12B C -0.3890(4) 0.2745(2) 0.3524(2) 0.0306(7) Uani 1 1 d . . . . .
H12B H -0.388575 0.238205 0.287704 0.037 Uiso 1 1 calc R U . . .
C13B C -0.4730(4) 0.3456(3) 0.3921(2) 0.0348(8) Uani 1 1 d . . . . .
H13B H -0.538779 0.366337 0.360738 0.042 Uiso 1 1 calc R U . . .
C14B C -0.4410(4) 0.3791(2) 0.4853(2) 0.0284(7) Uani 1 1 d . . . . .
H14B H -0.479786 0.428770 0.532093 0.034 Uiso 1 1 calc R U . . .
C15B C 0.0873(3) 0.4290(3) 0.5699(2) 0.0298(7) Uani 1 1 d . . . . .
H15B H 0.169550 0.421635 0.540578 0.036 Uiso 1 1 calc R U . . .
C16B C 0.0807(4) 0.5243(3) 0.6456(3) 0.0401(8) Uani 1 1 d . . . . .
H16B H 0.155119 0.591235 0.677164 0.048 Uiso 1 1 calc R U . . .
C17B C -0.0558(4) 0.5006(2) 0.6645(2) 0.0308(7) Uani 1 1 d . . . . .
H17B H -0.095937 0.548620 0.711592 0.037 Uiso 1 1 calc R U . . .
C18B C -0.0673(13) 0.1807(14) 0.2664(7) 0.0209(19) Uani 0.532(15) 1 d D . P B 1
C19B C 0.0425(12) 0.2020(10) 0.2075(7) 0.029(2) Uani 0.532(15) 1 d D . P B 1
H19A H 0.074236 0.135737 0.175402 0.043 Uiso 0.532(15) 1 calc R U P B 1
H19B H 0.125810 0.263209 0.247383 0.043 Uiso 0.532(15) 1 calc R U P B 1
H19C H -0.001678 0.220764 0.161680 0.043 Uiso 0.532(15) 1 calc R U P B 1
O2C O -0.0531(13) 0.2220(12) 0.3398(8) 0.0216(17) Uani 0.468(15) 1 d D . P B 2
O3C O -0.2351(13) 0.1145(18) 0.2231(13) 0.0260(17) Uani 0.468(15) 1 d D . P B 2
C18C C -0.1117(15) 0.1741(17) 0.2533(8) 0.0209(19) Uani 0.468(15) 1 d D . P B 2
C19C C -0.0115(14) 0.1959(13) 0.1888(9) 0.030(3) Uani 0.468(15) 1 d D . P B 2
H19D H 0.066028 0.263756 0.224517 0.045 Uiso 0.468(15) 1 calc R U P B 2
H19E H -0.066527 0.203806 0.139844 0.045 Uiso 0.468(15) 1 calc R U P B 2
H19F H 0.030312 0.134126 0.160833 0.045 Uiso 0.468(15) 1 calc R U P B 2
O4B O -0.360(5) 0.031(3) 0.763(3) 0.13(2) Uani 0.137(14) 1 d . U . C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
2.00 -2.00 1.00 0.0640
-2.00 2.00 -1.00 0.0350
0.00 -1.00 -2.00 0.1410
0.00 1.00 2.00 0.1410
0.00 -1.00 1.00 0.0530
1.00 -1.00 1.00 0.0680
1.00 2.00 -2.00 0.0120
-1.00 -2.00 2.00 0.0670
-1.00 1.00 -1.00 0.0170
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
H1C O1 H1D 104.4 . . ?
O2A Cu1A N1A 95.10(9) . . ?
O2A Cu1A N2A 177.10(9) . . ?
O2A Cu1A N3A 93.35(9) . . ?
O2A Cu1A N5A 95.35(8) . . ?
N1A Cu1A N3A 155.34(9) . . ?
N1A Cu1A N5A 117.12(8) . . ?
N2A Cu1A N1A 82.20(9) . . ?
N2A Cu1A N3A 89.55(9) . . ?
N2A Cu1A N5A 84.97(9) . . ?
N3A Cu1A N5A 85.01(9) . . ?
C18A O2A Cu1A 116.04(18) . . ?
C1A N1A Cu1A 128.22(19) . . ?
C1A N1A C9A 119.2(2) . . ?
C9A N1A Cu1A 112.40(17) . . ?
C8A N2A Cu1A 113.84(17) . . ?
C10A N2A Cu1A 122.92(19) . . ?
C10A N2A C8A 122.2(2) . . ?
N4A N3A Cu1A 116.66(17) . . ?
C12A N3A Cu1A 137.9(2) . . ?
C12A N3A N4A 105.4(2) . . ?
N3A N4A C11A 120.1(2) . . ?
C14A N4A N3A 111.2(2) . . ?
C14A N4A C11A 128.2(2) . . ?
N6A N5A Cu1A 109.84(16) . . ?
C15A N5A Cu1A 143.7(2) . . ?
C15A N5A N6A 104.7(2) . . ?
N5A N6A C11A 120.9(2) . . ?
C17A N6A N5A 111.9(2) . . ?
C17A N6A C11A 127.0(2) . . ?
N1A C1A H1A 118.8 . . ?
N1A C1A C2A 122.4(3) . . ?
C2A C1A H1A 118.8 . . ?
C1A C2A H2A 120.4 . . ?
C3A C2A C1A 119.3(3) . . ?
C3A C2A H2A 120.4 . . ?
C2A C3A H3A 119.9 . . ?
C2A C3A C4A 120.2(3) . . ?
C4A C3A H3A 119.9 . . ?
C5A C4A C3A 124.6(3) . . ?
C9A C4A C3A 117.0(3) . . ?
C9A C4A C5A 118.4(3) . . ?
C4A C5A H5A 120.2 . . ?
C6A C5A C4A 119.5(3) . . ?
C6A C5A H5A 120.2 . . ?
C5A C6A H6A 118.8 . . ?
C5A C6A C7A 122.4(3) . . ?
C7A C6A H6A 118.8 . . ?
C6A C7A H7A 120.0 . . ?
C8A C7A C6A 120.0(3) . . ?
C8A C7A H7A 120.0 . . ?
N2A C8A C9A 113.9(2) . . ?
C7A C8A N2A 128.0(3) . . ?
C7A C8A C9A 118.2(3) . . ?
N1A C9A C4A 121.9(2) . . ?
N1A C9A C8A 116.6(2) . . ?
C4A C9A C8A 121.5(3) . . ?
O1A C10A N2A 129.3(3) . . ?
O1A C10A C11A 116.6(2) . . ?
N2A C10A C11A 114.1(2) . . ?
N4A C11A N6A 109.3(2) . . ?
N4A C11A C10A 113.8(2) . . ?
N4A C11A H11A 107.5 . . ?
N6A C11A C10A 110.9(2) . . ?
N6A C11A H11A 107.5 . . ?
C10A C11A H11A 107.5 . . ?
N3A C12A H12A 124.5 . . ?
N3A C12A C13A 110.9(3) . . ?
C13A C12A H12A 124.5 . . ?
C12A C13A H13A 127.4 . . ?
C14A C13A C12A 105.3(3) . . ?
C14A C13A H13A 127.4 . . ?
N4A C14A C13A 107.2(3) . . ?
N4A C14A H14A 126.4 . . ?
C13A C14A H14A 126.4 . . ?
N5A C15A H15A 124.4 . . ?
N5A C15A C16A 111.2(3) . . ?
C16A C15A H15A 124.4 . . ?
C15A C16A H16A 127.3 . . ?
C17A C16A C15A 105.3(3) . . ?
C17A C16A H16A 127.3 . . ?
N6A C17A C16A 106.8(3) . . ?
N6A C17A H17A 126.6 . . ?
C16A C17A H17A 126.6 . . ?
O2A C18A C19A 116.0(3) . . ?
O3A C18A O2A 124.5(3) . . ?
O3A C18A C19A 119.6(3) . . ?
C18A C19A H19G 109.5 . . ?
C18A C19A H19H 109.5 . . ?
C18A C19A H19I 109.5 . . ?
H19G C19A H19H 109.5 . . ?
H19G C19A H19I 109.5 . . ?
H19H C19A H19I 109.5 . . ?
O2B Cu1B N1B 91.4(4) . . ?
O2B Cu1B N2B 168.3(3) . . ?
O2B Cu1B N3B 104.2(4) . . ?
O2B Cu1B N5B 87.6(4) . . ?
N1B Cu1B N3B 144.95(10) . . ?
N1B Cu1B N5B 127.71(10) . . ?
N2B Cu1B N1B 81.96(10) . . ?
N2B Cu1B N3B 86.61(10) . . ?
N2B Cu1B N5B 88.77(9) . . ?
N3B Cu1B N5B 84.78(9) . . ?
O2C Cu1B N1B 98.9(4) . . ?
O2C Cu1B N2B 178.9(4) . . ?
O2C Cu1B N3B 92.3(4) . . ?
O2C Cu1B N5B 91.3(4) . . ?
C18B O2B Cu1B 115.8(7) . . ?
C1B N1B Cu1B 128.3(2) . . ?
C1B N1B C9B 118.8(3) . . ?
C9B N1B Cu1B 112.76(18) . . ?
C8B N2B Cu1B 114.24(18) . . ?
C10B N2B Cu1B 122.70(19) . . ?
C10B N2B C8B 122.3(2) . . ?
N4B N3B Cu1B 115.08(18) . . ?
C12B N3B Cu1B 139.8(2) . . ?
C12B N3B N4B 105.1(2) . . ?
N3B N4B C11B 120.3(2) . . ?
C14B N4B N3B 111.4(2) . . ?
C14B N4B C11B 128.2(2) . . ?
N6B N5B Cu1B 112.69(17) . . ?
C15B N5B Cu1B 141.8(2) . . ?
C15B N5B N6B 104.6(2) . . ?
N5B N6B C11B 119.4(2) . . ?
C17B N6B N5B 112.0(2) . . ?
C17B N6B C11B 127.7(3) . . ?
N1B C1B H1B 118.8 . . ?
N1B C1B C2B 122.5(3) . . ?
C2B C1B H1B 118.8 . . ?
C1B C2B H2B 120.1 . . ?
C3B C2B C1B 119.9(3) . . ?
C3B C2B H2B 120.1 . . ?
C2B C3B H3B 120.1 . . ?
C2B C3B C4B 119.8(3) . . ?
C4B C3B H3B 120.1 . . ?
C3B C4B C5B 124.8(3) . . ?
C3B C4B C9B 116.9(3) . . ?
C5B C4B C9B 118.3(3) . . ?
C4B C5B H5B 119.9 . . ?
C6B C5B C4B 120.1(3) . . ?
C6B C5B H5B 119.9 . . ?
C5B C6B H6B 119.1 . . ?
C5B C6B C7B 121.9(3) . . ?
C7B C6B H6B 119.1 . . ?
C6B C7B H7B 120.0 . . ?
C8B C7B C6B 120.0(3) . . ?
C8B C7B H7B 120.0 . . ?
N2B C8B C9B 113.8(2) . . ?
C7B C8B N2B 127.6(3) . . ?
C7B C8B C9B 118.5(3) . . ?
N1B C9B C4B 122.1(3) . . ?
N1B C9B C8B 116.7(2) . . ?
C4B C9B C8B 121.2(3) . . ?
O1B C10B N2B 129.7(3) . . ?
O1B C10B C11B 116.4(2) . . ?
N2B C10B C11B 113.8(2) . . ?
N4B C11B C10B 112.6(2) . . ?
N4B C11B H11B 107.4 . . ?
N6B C11B N4B 109.9(2) . . ?
N6B C11B C10B 111.9(2) . . ?
N6B C11B H11B 107.4 . . ?
C10B C11B H11B 107.4 . . ?
N3B C12B H12B 124.5 . . ?
N3B C12B C13B 110.9(3) . . ?
C13B C12B H12B 124.5 . . ?
C12B C13B H13B 127.3 . . ?
C14B C13B C12B 105.5(3) . . ?
C14B C13B H13B 127.3 . . ?
N4B C14B C13B 107.1(3) . . ?
N4B C14B H14B 126.5 . . ?
C13B C14B H14B 126.5 . . ?
N5B C15B H15B 124.3 . . ?
N5B C15B C16B 111.4(3) . . ?
C16B C15B H15B 124.3 . . ?
C15B C16B H16B 127.4 . . ?
C17B C16B C15B 105.3(3) . . ?
C17B C16B H16B 127.4 . . ?
N6B C17B C16B 106.7(3) . . ?
N6B C17B H17B 126.6 . . ?
C16B C17B H17B 126.6 . . ?
O2B C18B C19B 114.9(7) . . ?
O3B C18B O2B 124.8(9) . . ?
O3B C18B C19B 120.2(9) . . ?
C18B C19B H19A 109.5 . . ?
C18B C19B H19B 109.5 . . ?
C18B C19B H19C 109.5 . . ?
H19A C19B H19B 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
C18C O2C Cu1B 119.9(9) . . ?
O2C C18C C19C 114.1(10) . . ?
O3C C18C O2C 124.6(11) . . ?
O3C C18C C19C 121.4(11) . . ?
C18C C19C H19D 109.5 . . ?
C18C C19C H19E 109.5 . . ?
C18C C19C H19F 109.5 . . ?
H19D C19C H19E 109.5 . . ?
H19D C19C H19F 109.5 . . ?
H19E C19C H19F 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
O1 H1C 0.8701 . ?
O1 H1D 0.8704 . ?
Cu1A O2A 1.9420(19) . ?
Cu1A N1A 2.002(2) . ?
Cu1A N2A 1.969(2) . ?
Cu1A N3A 2.035(2) . ?
Cu1A N5A 2.329(2) . ?
O1A C10A 1.233(4) . ?
O2A C18A 1.283(3) . ?
O3A C18A 1.241(3) . ?
N1A C1A 1.323(4) . ?
N1A C9A 1.372(4) . ?
N2A C8A 1.399(3) . ?
N2A C10A 1.337(4) . ?
N3A N4A 1.354(3) . ?
N3A C12A 1.321(4) . ?
N4A C11A 1.453(4) . ?
N4A C14A 1.349(4) . ?
N5A N6A 1.357(3) . ?
N5A C15A 1.331(4) . ?
N6A C11A 1.454(4) . ?
N6A C17A 1.355(4) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.405(4) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.363(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.417(4) . ?
C4A C5A 1.413(4) . ?
C4A C9A 1.412(4) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.368(4) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.409(4) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.381(4) . ?
C8A C9A 1.430(4) . ?
C10A C11A 1.542(4) . ?
C11A H11A 1.0000 . ?
C12A H12A 0.9500 . ?
C12A C13A 1.399(5) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.360(5) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
C15A C16A 1.403(4) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.366(4) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.505(4) . ?
C19A H19G 0.9800 . ?
C19A H19H 0.9800 . ?
C19A H19I 0.9800 . ?
Cu1B O2B 1.944(8) . ?
Cu1B N1B 2.006(2) . ?
Cu1B N2B 1.973(2) . ?
Cu1B N3B 2.088(3) . ?
Cu1B N5B 2.236(2) . ?
Cu1B O2C 1.937(9) . ?
O1B C10B 1.233(3) . ?
O2B C18B 1.287(8) . ?
O3B C18B 1.233(8) . ?
N1B C1B 1.322(4) . ?
N1B C9B 1.373(4) . ?
N2B C8B 1.402(4) . ?
N2B C10B 1.330(4) . ?
N3B N4B 1.353(3) . ?
N3B C12B 1.332(4) . ?
N4B C11B 1.458(4) . ?
N4B C14B 1.351(4) . ?
N5B N6B 1.359(3) . ?
N5B C15B 1.321(4) . ?
N6B C11B 1.447(4) . ?
N6B C17B 1.343(4) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.399(5) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.366(5) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.414(5) . ?
C4B C5B 1.415(5) . ?
C4B C9B 1.419(4) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.366(5) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.413(4) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.387(4) . ?
C8B C9B 1.426(4) . ?
C10B C11B 1.549(4) . ?
C11B H11B 1.0000 . ?
C12B H12B 0.9500 . ?
C12B C13B 1.394(5) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.363(4) . ?
C14B H14B 0.9500 . ?
C15B H15B 0.9500 . ?
C15B C16B 1.398(5) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.366(5) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.518(9) . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
O2C C18C 1.292(10) . ?
O3C C18C 1.221(9) . ?
C18C C19C 1.527(10) . ?
C19C H19D 0.9800 . ?
C19C H19E 0.9800 . ?
C19C H19F 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1C O2C 0.87 2.31 2.815(17) 117.3 . yes
O1 H1D O3A 0.87 2.24 3.048(11) 154.6 . yes
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
Cu1A O2A C18A O3A -5.3(4) . . . . ?
Cu1A O2A C18A C19A 175.5(2) . . . . ?
Cu1A N1A C1A C2A -175.0(2) . . . . ?
Cu1A N1A C9A C4A 174.1(2) . . . . ?
Cu1A N1A C9A C8A -7.0(3) . . . . ?
Cu1A N2A C8A C7A -171.5(2) . . . . ?
Cu1A N2A C8A C9A 8.1(3) . . . . ?
Cu1A N2A C10A O1A -171.0(2) . . . . ?
Cu1A N2A C10A C11A 6.6(3) . . . . ?
Cu1A N3A N4A C11A 5.7(3) . . . . ?
Cu1A N3A N4A C14A 177.8(2) . . . . ?
Cu1A N3A C12A C13A -177.9(3) . . . . ?
Cu1A N5A N6A C11A 7.6(3) . . . . ?
Cu1A N5A N6A C17A -167.58(19) . . . . ?
Cu1A N5A C15A C16A 161.4(2) . . . . ?
O1A C10A C11A N4A -129.0(3) . . . . ?
O1A C10A C11A N6A 107.3(3) . . . . ?
N1A C1A C2A C3A 1.0(4) . . . . ?
N2A C8A C9A N1A -0.6(3) . . . . ?
N2A C8A C9A C4A 178.3(2) . . . . ?
N2A C10A C11A N4A 53.2(3) . . . . ?
N2A C10A C11A N6A -70.6(3) . . . . ?
N3A N4A C11A N6A 64.1(3) . . . . ?
N3A N4A C11A C10A -60.5(3) . . . . ?
N3A N4A C14A C13A 1.0(4) . . . . ?
N3A C12A C13A C14A 0.3(4) . . . . ?
N4A N3A C12A C13A 0.3(4) . . . . ?
N5A N6A C11A N4A -69.1(3) . . . . ?
N5A N6A C11A C10A 57.2(3) . . . . ?
N5A N6A C17A C16A -1.4(3) . . . . ?
N5A C15A C16A C17A -0.5(3) . . . . ?
N6A N5A C15A C16A -0.3(3) . . . . ?
C1A N1A C9A C4A -1.3(4) . . . . ?
C1A N1A C9A C8A 177.6(2) . . . . ?
C1A C2A C3A C4A 0.1(4) . . . . ?
C2A C3A C4A C5A 179.1(3) . . . . ?
C2A C3A C4A C9A -1.7(4) . . . . ?
C3A C4A C5A C6A 178.1(3) . . . . ?
C3A C4A C9A N1A 2.3(4) . . . . ?
C3A C4A C9A C8A -176.5(2) . . . . ?
C4A C5A C6A C7A -1.3(5) . . . . ?
C5A C4A C9A N1A -178.4(2) . . . . ?
C5A C4A C9A C8A 2.8(4) . . . . ?
C5A C6A C7A C8A 2.1(5) . . . . ?
C6A C7A C8A N2A 179.2(3) . . . . ?
C6A C7A C8A C9A -0.4(4) . . . . ?
C7A C8A C9A N1A 179.1(2) . . . . ?
C7A C8A C9A C4A -2.0(4) . . . . ?
C8A N2A C10A O1A -3.6(5) . . . . ?
C8A N2A C10A C11A 173.9(2) . . . . ?
C9A N1A C1A C2A -0.4(4) . . . . ?
C9A C4A C5A C6A -1.1(4) . . . . ?
C10A N2A C8A C7A 20.1(4) . . . . ?
C10A N2A C8A C9A -160.3(2) . . . . ?
C11A N4A C14A C13A 172.3(3) . . . . ?
C11A N6A C17A C16A -176.2(3) . . . . ?
C12A N3A N4A C11A -172.9(3) . . . . ?
C12A N3A N4A C14A -0.8(3) . . . . ?
C12A C13A C14A N4A -0.8(4) . . . . ?
C14A N4A C11A N6A -106.5(3) . . . . ?
C14A N4A C11A C10A 128.9(3) . . . . ?
C15A N5A N6A C11A 176.2(2) . . . . ?
C15A N5A N6A C17A 1.0(3) . . . . ?
C15A C16A C17A N6A 1.1(3) . . . . ?
C17A N6A C11A N4A 105.3(3) . . . . ?
C17A N6A C11A C10A -128.5(3) . . . . ?
Cu1B O2B C18B O3B -1(2) . . . . ?
Cu1B O2B C18B C19B -177.8(11) . . . . ?
Cu1B N1B C1B C2B -176.4(2) . . . . ?
Cu1B N1B C9B C4B 177.1(2) . . . . ?
Cu1B N1B C9B C8B -5.0(3) . . . . ?
Cu1B N2B C8B C7B -174.3(2) . . . . ?
Cu1B N2B C8B C9B 5.4(3) . . . . ?
Cu1B N2B C10B O1B -169.6(2) . . . . ?
Cu1B N2B C10B C11B 8.5(3) . . . . ?
Cu1B N3B N4B C11B -0.6(3) . . . . ?
Cu1B N3B N4B C14B 177.55(19) . . . . ?
Cu1B N3B C12B C13B -177.3(2) . . . . ?
Cu1B N5B N6B C11B -1.6(3) . . . . ?
Cu1B N5B N6B C17B -171.3(2) . . . . ?
Cu1B N5B C15B C16B 168.0(3) . . . . ?
Cu1B O2C C18C O3C 8(3) . . . . ?
Cu1B O2C C18C C19C -170.7(11) . . . . ?
O1B C10B C11B N4B -127.2(3) . . . . ?
O1B C10B C11B N6B 108.3(3) . . . . ?
N1B C1B C2B C3B -0.5(5) . . . . ?
N2B C8B C9B N1B -0.1(4) . . . . ?
N2B C8B C9B C4B 177.8(2) . . . . ?
N2B C10B C11B N4B 54.5(3) . . . . ?
N2B C10B C11B N6B -70.0(3) . . . . ?
N3B N4B C11B N6B 67.2(3) . . . . ?
N3B N4B C11B C10B -58.3(3) . . . . ?
N3B N4B C14B C13B 0.9(3) . . . . ?
N3B C12B C13B C14B 0.1(4) . . . . ?
N4B N3B C12B C13B 0.4(3) . . . . ?
N5B N6B C11B N4B -63.1(3) . . . . ?
N5B N6B C11B C10B 62.9(3) . . . . ?
N5B N6B C17B C16B -1.0(4) . . . . ?
N5B C15B C16B C17B -1.1(4) . . . . ?
N6B N5B C15B C16B 0.4(4) . . . . ?
C1B N1B C9B C4B -0.5(4) . . . . ?
C1B N1B C9B C8B 177.4(3) . . . . ?
C1B C2B C3B C4B 0.0(5) . . . . ?
C2B C3B C4B C5B -178.9(3) . . . . ?
C2B C3B C4B C9B 0.2(4) . . . . ?
C3B C4B C5B C6B 179.5(3) . . . . ?
C3B C4B C9B N1B 0.0(4) . . . . ?
C3B C4B C9B C8B -177.8(3) . . . . ?
C4B C5B C6B C7B -1.1(5) . . . . ?
C5B C4B C9B N1B 179.2(3) . . . . ?
C5B C4B C9B C8B 1.4(4) . . . . ?
C5B C6B C7B C8B -0.1(5) . . . . ?
C6B C7B C8B N2B -178.5(3) . . . . ?
C6B C7B C8B C9B 1.8(4) . . . . ?
C7B C8B C9B N1B 179.6(3) . . . . ?
C7B C8B C9B C4B -2.5(4) . . . . ?
C8B N2B C10B O1B -0.1(5) . . . . ?
C8B N2B C10B C11B 178.0(2) . . . . ?
C9B N1B C1B C2B 0.8(4) . . . . ?
C9B C4B C5B C6B 0.4(4) . . . . ?
C10B N2B C8B C7B 15.4(5) . . . . ?
C10B N2B C8B C9B -164.9(3) . . . . ?
C11B N4B C14B C13B 178.9(3) . . . . ?
C11B N6B C17B C16B -169.7(3) . . . . ?
C12B N3B N4B C11B -179.0(2) . . . . ?
C12B N3B N4B C14B -0.8(3) . . . . ?
C12B C13B C14B N4B -0.6(4) . . . . ?
C14B N4B C11B N6B -110.6(3) . . . . ?
C14B N4B C11B C10B 123.9(3) . . . . ?
C15B N5B N6B C11B 170.1(2) . . . . ?
C15B N5B N6B C17B 0.4(3) . . . . ?
C15B C16B C17B N6B 1.2(4) . . . . ?
C17B N6B C11B N4B 104.9(3) . . . . ?
C17B N6B C11B C10B -129.1(3) . . . . ?
