#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:29:21 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292965 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/87/7248787.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_7248787
loop_
_publ_author_name
'Marttinen, Antti'
'Lahtinen, Manu'
_publ_section_title
;
 Aqueous syntheses of anthracene-based mixed-ligand coordination polymers
 and their structural and optical properties
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              3388
_journal_page_last               3400
_journal_paper_doi               10.1039/D4CE00399C
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C56 H36 Cu2 N10 O8, 4(H2 O)'
_chemical_formula_sum            'C56 H44 Cu2 N10 O12'
_chemical_formula_weight         1176.09
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-11-21 deposited with the CCDC.	2024-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                111.044(2)
_cell_angle_beta                 107.145(2)
_cell_angle_gamma                95.432(2)
_cell_formula_units_Z            1
_cell_length_a                   10.8808(3)
_cell_length_b                   11.1603(3)
_cell_length_c                   12.5136(3)
_cell_measurement_reflns_used    9590
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      78.3890
_cell_measurement_theta_min      4.3490
_cell_volume                     1320.49(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  79.00   0.50    5.00    --   52.54 -92.00  97.00  166
  2  ω     46.00 105.00   0.50   19.00    --  101.90 -92.00  97.00  118
  3  ω    102.00 158.00   0.50   19.00    --  101.90  92.00-150.00  112
  4  ω    -37.00  -9.00   0.50    5.00    --    6.00 120.00  93.38   56
  5  ω     -9.00  43.00   0.50    5.00    --   14.00  88.00  11.60  104
  6  ω      4.00  41.00   0.50    5.00    --   30.00  92.00 -68.33   74
  7  ω     16.00  43.00   0.50    5.00    --   34.00  79.00-143.24   54
  8  ω     -3.00  79.00   0.50    5.00    --   52.75 -92.00  97.00  164
  9  ω     54.00 132.00   0.50    5.00    --   70.00  76.00-171.13  156
 10  ω     59.00 137.00   0.50    5.00    --   70.00  60.00 -86.90  156
 11  ω     43.00 106.00   0.50   19.00    --  101.90 -99.00-150.00  126
 12  ω     34.00 112.00   0.50   19.00    --  101.90 -57.00  60.00  156
 13  ω     43.00 106.00   0.50   19.00    --  101.90 -99.00   0.00  126
 14  ω     95.00 166.00   0.50   19.00    --  101.90 125.00 150.00  142
 15  ω     32.00 120.00   0.50   19.00    --  101.90 -19.00-120.00  176
 16  ω     43.00 106.00   0.50   19.00    --  101.90 -99.00 -90.00  126
 17  ω     53.00 132.00   0.50   19.00    --  107.75 -88.00  49.89  158
 18  ω     43.00 163.00   0.50   19.00    --  107.75  -7.00-115.48  240
 19  ω     96.00 178.00   0.50   19.00    --  107.75  25.00  82.93  164
 20  ω     52.00 131.00   0.50   19.00    --  107.75 -87.00 -54.84  158
 21  ω     51.00 130.00   0.50   19.00    --  107.75 -86.00 154.51  158
 22  ω     38.00 125.00   0.50   19.00    --  107.75 -20.00-150.48  174
 23  ω     46.00 123.00   0.50   19.00    --  107.75 -75.00-162.50  154
 24  ω     38.00 115.00   0.50   19.00    --  107.75 -46.00-128.82  154
 25  ω     38.00 116.00   0.50   19.00    --  107.75 -47.00  -3.33  156
 26  ω     37.00 114.00   0.50   19.00    --  107.75 -44.00 -74.60  154
 27  ω     47.00 125.00   0.50   19.00    --  107.75 -78.00 -33.37  156
 28  ω     36.00 112.00   0.50   19.00    --  107.75 -40.00 145.67  152
 29  ω     37.00 121.00   0.50   19.00    --  107.75 -23.00  49.05  168
 30  ω     14.00  43.00   0.50    5.00    --   38.00  89.00 129.67   58
 31  ω     66.00 144.00   0.50    5.00    --   74.00  47.00  17.28  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1221169000
_diffrn_orient_matrix_UB_12      -0.0772646000
_diffrn_orient_matrix_UB_13      -0.1165385000
_diffrn_orient_matrix_UB_21      -0.0848680000
_diffrn_orient_matrix_UB_22      0.0866182000
_diffrn_orient_matrix_UB_23      0.0579449000
_diffrn_orient_matrix_UB_31      0.0317471000
_diffrn_orient_matrix_UB_32      0.0978163000
_diffrn_orient_matrix_UB_33      -0.0543300000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21942
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.519
_diffrn_reflns_theta_min         4.047
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'bluish green'
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5597
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0504P)²+1.2960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1198
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4924
_reflns_number_total             5597
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00399c2.cif
_cod_data_source_block           ebj-150-blue2_abs_2
_cod_depositor_comments
'Adding full bibliography for 7248786--7248794.cif.'
_cod_original_cell_volume        1320.49(6)
_cod_database_code               7248787
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C30 H20 N6 O6 Cu1'
_chemical_oxdiff_usercomment     'blue green block'
_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   0.921
_shelx_estimated_absorpt_t_min   0.865
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N38B-C37
 1.34 with sigma of 0.02
3. Others
 Fixed Sof: N6(0.5) H6A(0.5) H6B(0.5) N38B(0.25) H38A(0.25) H38B(0.25)
 N38A(0.25) H38C(0.25) H38D(0.25)
4.a Free rotating group:
 O40(H40A,H40B), O39(H39A,H39B)
4.b Rotating group:
 N6(H6A,H6B)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C18(H18), C9(H9), C12(H12), C10(H10), C29(H29), C25(H25), C36(H36),
 C22(H22), C28(H28), C15(H15), C31(H31), C24(H24), C23(H23), C17(H17), C16(H16)
4.d X=CH2 refined with riding coordinates:
 N38B(H38A,H38B), N38A(H38C,H38D)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.255
_oxdiff_exptl_absorpt_empirical_full_min 0.789
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 0.5000 0.0000 0.0000 0.02353(13) Uani 1 2 d S . P . .
Cu2 Cu 1.5000 1.0000 0.5000 0.04150(18) Uani 1 2 d S . P . .
O1 O 0.31157(14) 0.00007(15) -0.05420(15) 0.0260(3) Uani 1 1 d . . . . .
O32 O 1.51130(17) 0.82842(18) 0.5048(2) 0.0449(5) Uani 1 1 d . . . . .
O40 O 1.48264(18) 1.08097(19) 0.71084(19) 0.0396(4) Uani 1 1 d G . . . .
H40A H 1.5130 1.1634 0.7284 0.059 Uiso 1 1 d G U . . .
H40B H 1.5428 1.0616 0.7614 0.059 Uiso 1 1 d G U . . .
O2 O 0.35690(17) 0.0258(2) 0.13762(18) 0.0399(4) Uani 1 1 d . . . . .
O33 O 1.4565(2) 0.6879(2) 0.3088(2) 0.0490(5) Uani 1 1 d . . . . .
N30 N 1.30123(19) 0.94952(19) 0.4372(2) 0.0322(5) Uani 1 1 d . . . . .
N8 N 0.54607(18) 0.19421(19) 0.0510(2) 0.0296(4) Uani 1 1 d . . . . .
N11 N 0.66537(19) 0.3963(2) 0.1326(2) 0.0358(5) Uani 1 1 d . . . . .
O39 O 1.2211(2) 1.0190(3) 0.7135(2) 0.0556(6) Uani 1 1 d G . . . .
H39A H 1.2429 1.0218 0.7873 0.083 Uiso 1 1 d G U . . .
H39B H 1.2959 1.0296 0.7022 0.083 Uiso 1 1 d G U . . .
N27 N 1.09805(19) 0.83252(19) 0.3569(2) 0.0348(5) Uani 1 1 d . . . . .
C13 C 0.7788(2) 0.5050(2) 0.1897(3) 0.0352(6) Uani 1 1 d . . . . .
C4 C 0.1340(2) 0.0076(2) 0.0194(2) 0.0256(5) Uani 1 1 d . . . . .
C3 C 0.2765(2) 0.0123(2) 0.0379(2) 0.0274(5) Uani 1 1 d . . . . .
C26 C 0.8236(2) 0.5499(2) 0.1137(3) 0.0358(6) Uani 1 1 d . . . . .
C19 C 0.9469(2) 0.6716(2) 0.3748(3) 0.0353(6) Uani 1 1 d . . . . .
C5 C 0.0923(2) 0.0457(3) 0.1204(2) 0.0308(5) Uani 1 1 d . . . . .
C7 C -0.0423(2) 0.0365(2) 0.0984(2) 0.0292(5) Uani 1 1 d . . . . .
H7 H -0.0721 0.0609 0.1657 0.035 Uiso 1 1 calc R U . . .
C35 C 1.4926(2) 0.6047(2) 0.4641(3) 0.0350(6) Uani 1 1 d . . . . .
C18 C 1.0066(3) 0.7275(3) 0.5051(3) 0.0419(7) Uani 1 1 d . . . . .
H18 H 1.0810 0.7997 0.5444 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4634(2) 0.2787(2) 0.0425(3) 0.0350(6) Uani 1 1 d . . . . .
H9 H 0.3698 0.2530 0.0068 0.042 Uiso 1 1 calc R U . . .
C20 C 0.9898(2) 0.7192(2) 0.2992(3) 0.0351(6) Uani 1 1 d . . . . .
C12 C 0.6673(2) 0.2692(2) 0.1073(3) 0.0338(6) Uani 1 1 d . . . . .
H12 H 0.7452 0.2373 0.1271 0.041 Uiso 1 1 calc R U . . .
C14 C 0.8358(2) 0.5605(2) 0.3174(3) 0.0373(6) Uani 1 1 d . . . . .
C34 C 1.4862(2) 0.7143(3) 0.4203(3) 0.0386(7) Uani 1 1 d . . . . .
C10 C 0.5354(2) 0.4042(3) 0.0929(3) 0.0392(6) Uani 1 1 d . . . . .
H10 H 0.5028 0.4816 0.0994 0.047 Uiso 1 1 calc R U . . .
C29 C 1.2167(3) 1.0322(2) 0.4487(3) 0.0464(8) Uani 1 1 d . . . . .
H29 H 1.2426 1.1257 0.4864 0.056 Uiso 1 1 calc R U . . .
C37 C 1.4730(3) 0.3705(3) 0.4113(3) 0.0464(7) Uani 1 1 d D . . . .
C21 C 0.9334(2) 0.6628(2) 0.1713(3) 0.0364(6) Uani 1 1 d . . . . .
C25 C 0.7679(3) 0.4909(3) -0.0164(3) 0.0406(6) Uani 1 1 d . . . . .
H25 H 0.6970 0.4153 -0.0559 0.049 Uiso 1 1 calc R U . . .
C36 C 1.4656(3) 0.4763(3) 0.3773(3) 0.0426(7) Uani 1 1 d . . . . .
H36 H 1.4417 0.4604 0.2932 0.051 Uiso 1 1 calc R U . . .
C22 C 0.9782(3) 0.7117(3) 0.0956(3) 0.0421(7) Uani 1 1 d . . . . .
H22 H 1.0493 0.7867 0.1323 0.051 Uiso 1 1 calc R U . . .
C28 C 1.0899(3) 0.9610(2) 0.3983(3) 0.0453(7) Uani 1 1 d . . . . .
H28 H 1.0120 0.9941 0.3931 0.054 Uiso 1 1 calc R U . . .
C15 C 0.7892(3) 0.5139(3) 0.3938(3) 0.0440(7) Uani 1 1 d . . . . .
H15 H 0.7155 0.4413 0.3574 0.053 Uiso 1 1 calc R U . . .
C31 C 1.2267(2) 0.8308(2) 0.3811(3) 0.0467(8) Uani 1 1 d . . . . .
H31 H 1.2592 0.7528 0.3599 0.056 Uiso 1 1 calc R U . . .
C24 C 0.8140(3) 0.5404(3) -0.0849(3) 0.0472(7) Uani 1 1 d . . . . .
H24 H 0.7747 0.4997 -0.1716 0.057 Uiso 1 1 calc R U . . .
C23 C 0.9211(3) 0.6531(3) -0.0279(3) 0.0495(8) Uani 1 1 d . . . . .
H23 H 0.9524 0.6872 -0.0769 0.059 Uiso 1 1 calc R U . . .
C17 C 0.9588(3) 0.6791(3) 0.5734(3) 0.0492(7) Uani 1 1 d . . . . .
H17 H 0.9999 0.7177 0.6600 0.059 Uiso 1 1 calc R U . . .
C16 C 0.8476(3) 0.5707(3) 0.5166(3) 0.0496(7) Uani 1 1 d . . . . .
H16 H 0.8143 0.5384 0.5657 0.060 Uiso 1 1 calc R U . . .
N6 N 0.1786(5) 0.0998(7) 0.2362(5) 0.0585(16) Uani 0.5 1 d . . P . .
H6A H 0.1423 0.0803 0.2845 0.070 Uiso 0.5 1 d R U P . .
H6B H 0.2509 0.0683 0.2408 0.070 Uiso 0.5 1 d R U P . .
N38B N 1.4282(19) 0.2547(11) 0.3269(12) 0.071(5) Uani 0.25 1 d D . P A 2
H38A H 1.4826 0.2094 0.2996 0.085 Uiso 0.25 1 calc R U P A 2
H38B H 1.3429 0.2199 0.2958 0.085 Uiso 0.25 1 calc R U P A 2
N38A N 1.5035(12) 0.2693(12) 0.3431(12) 0.045(3) Uani 0.25 1 d . . P A 1
H38C H 1.4413 0.1993 0.2893 0.054 Uiso 0.25 1 calc R U P A 1
H38D H 1.5865 0.2701 0.3502 0.054 Uiso 0.25 1 calc R U P A 1
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
-1 1 0 0.0179
6 2 -6 0.0330
-1 -7 6 0.0329
-1 -1 -6 0.0159
2 2 4 0.0382
6 3 -3 0.0353
-6 3 -3 0.0087
-3 -3 -3 0.0119
2 -7 4 0.0376
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
O1 Cu1 O1 180.0 . 2_655 ?
O1 Cu1 N8 90.36(7) . . ?
O1 Cu1 N8 89.64(7) 2_655 . ?
O1 Cu1 N8 89.64(7) . 2_655 ?
O1 Cu1 N8 90.36(7) 2_655 2_655 ?
N8 Cu1 N8 180.0 . 2_655 ?
O32 Cu2 O32 180.0 2_876 . ?
O32 Cu2 N30 91.19(8) 2_876 2_876 ?
O32 Cu2 N30 88.81(8) . 2_876 ?
O32 Cu2 N30 91.19(8) . . ?
O32 Cu2 N30 88.81(8) 2_876 . ?
N30 Cu2 N30 180.0 2_876 . ?
C3 O1 Cu1 105.69(14) . . ?
C34 O32 Cu2 131.8(2) . . ?
H40A O40 H40B 104.5 . . ?
C29 N30 Cu2 127.23(16) . . ?
C31 N30 Cu2 127.14(17) . . ?
C31 N30 C29 105.6(2) . . ?
C9 N8 Cu1 128.84(15) . . ?
C12 N8 Cu1 125.19(16) . . ?
C12 N8 C9 105.88(19) . . ?
C12 N11 C13 126.3(2) . . ?
C12 N11 C10 107.67(19) . . ?
C10 N11 C13 126.1(2) . . ?
H39A O39 H39B 104.4 . . ?
C28 N27 C20 126.6(2) . . ?
C31 N27 C20 126.1(2) . . ?
C31 N27 C28 107.3(2) . . ?
C26 C13 N11 117.9(3) . . ?
C14 C13 N11 118.0(2) . . ?
C14 C13 C26 124.0(2) . . ?
C5 C4 C3 120.2(2) . . ?
C7 C4 C3 119.7(2) 2 . ?
C7 C4 C5 120.1(2) 2 . ?
O1 C3 C4 117.0(2) . . ?
O2 C3 O1 121.7(2) . . ?
O2 C3 C4 121.2(2) . . ?
C13 C26 C21 117.8(3) . . ?
C13 C26 C25 123.9(2) . . ?
C25 C26 C21 118.2(3) . . ?
C18 C19 C14 118.3(3) . . ?
C20 C19 C18 123.7(2) . . ?
C20 C19 C14 118.0(3) . . ?
C7 C5 C4 118.2(2) . . ?
N6 C5 C4 122.0(3) . . ?
N6 C5 C7 119.7(3) . . ?
C4 C7 C5 121.7(2) 2 . ?
C4 C7 H7 119.1 2 . ?
C5 C7 H7 119.1 . . ?
C37 C35 C34 122.0(3) 2_866 . ?
C36 C35 C34 118.1(3) . . ?
C36 C35 C37 120.0(2) . 2_866 ?
C19 C18 H18 119.5 . . ?
C17 C18 C19 120.9(3) . . ?
C17 C18 H18 119.5 . . ?
N8 C9 H9 125.1 . . ?
C10 C9 N8 109.8(2) . . ?
C10 C9 H9 125.1 . . ?
C19 C20 N27 117.9(3) . . ?
C21 C20 N27 118.3(2) . . ?
C21 C20 C19 123.8(2) . . ?
N8 C12 N11 110.9(2) . . ?
N8 C12 H12 124.6 . . ?
N11 C12 H12 124.6 . . ?
C13 C14 C19 118.1(3) . . ?
C13 C14 C15 123.5(2) . . ?
C15 C14 C19 118.4(3) . . ?
O32 C34 C35 114.3(3) . . ?
O33 C34 O32 125.9(2) . . ?
O33 C34 C35 119.8(3) . . ?
N11 C10 H10 127.1 . . ?
C9 C10 N11 105.8(2) . . ?
C9 C10 H10 127.1 . . ?
N30 C29 H29 125.0 . . ?
C28 C29 N30 110.0(2) . . ?
C28 C29 H29 125.0 . . ?
C36 C37 C35 118.8(3) . 2_866 ?
N38B C37 C35 122.4(7) . 2_866 ?
N38B C37 C36 117.8(7) . . ?
N38A C37 C35 117.3(7) . 2_866 ?
N38A C37 C36 117.6(7) . . ?
C20 C21 C26 118.2(3) . . ?
C20 C21 C22 123.3(2) . . ?
C22 C21 C26 118.6(3) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 C26 121.2(3) . . ?
C24 C25 H25 119.4 . . ?
C35 C36 C37 121.2(3) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.1(3) . . ?
C23 C22 H22 119.4 . . ?
N27 C28 C29 105.5(2) . . ?
N27 C28 H28 127.2 . . ?
C29 C28 H28 127.2 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.4 . . ?
N30 C31 N27 111.7(2) . . ?
N30 C31 H31 124.2 . . ?
N27 C31 H31 124.2 . . ?
C25 C24 H24 119.7 . . ?
C25 C24 C23 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C18 C17 H17 119.7 . . ?
C18 C17 C16 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C5 N6 H6A 109.5 . . ?
C5 N6 H6B 110.4 . . ?
H6A N6 H6B 108.5 . . ?
C37 N38B H38A 120.0 . . ?
C37 N38B H38B 120.0 . . ?
H38A N38B H38B 120.0 . . ?
C37 N38A H38C 120.0 . . ?
C37 N38A H38D 120.0 . . ?
H38C N38A H38D 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 O1 1.9607(15) . ?
Cu1 O1 1.9607(15) 2_655 ?
Cu1 N8 1.9922(19) . ?
Cu1 N8 1.9923(19) 2_655 ?
Cu2 O32 1.9513(17) 2_876 ?
Cu2 O32 1.9514(17) . ?
Cu2 N30 2.0153(19) 2_876 ?
Cu2 N30 2.0153(19) . ?
O1 C3 1.284(3) . ?
O32 C34 1.270(4) . ?
O40 H40A 0.8702 . ?
O40 H40B 0.8697 . ?
O2 C3 1.242(3) . ?
O33 C34 1.248(4) . ?
N30 C29 1.364(3) . ?
N30 C31 1.303(3) . ?
N8 C9 1.373(3) . ?
N8 C12 1.326(3) . ?
N11 C13 1.442(3) . ?
N11 C12 1.342(3) . ?
N11 C10 1.377(3) . ?
O39 H39A 0.8712 . ?
O39 H39B 0.8708 . ?
N27 C20 1.438(3) . ?
N27 C28 1.360(3) . ?
N27 C31 1.346(3) . ?
C13 C26 1.401(4) . ?
C13 C14 1.398(4) . ?
C4 C3 1.492(3) . ?
C4 C5 1.404(3) . ?
C4 C7 1.389(3) 2 ?
C26 C21 1.445(3) . ?
C26 C25 1.423(4) . ?
C19 C18 1.427(4) . ?
C19 C20 1.403(4) . ?
C19 C14 1.442(3) . ?
C5 C7 1.395(3) . ?
C5 N6 1.345(6) . ?
C7 C4 1.389(3) 2 ?
C7 H7 0.9500 . ?
C35 C34 1.509(3) . ?
C35 C37 1.405(5) 2_866 ?
C35 C36 1.391(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.355(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.357(3) . ?
C20 C21 1.399(4) . ?
C12 H12 0.9500 . ?
C14 C15 1.427(4) . ?
C10 H10 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.362(3) . ?
C37 C35 1.405(5) 2_866 ?
C37 C36 1.392(4) . ?
C37 N38B 1.274(11) . ?
C37 N38A 1.289(14) . ?
C21 C22 1.424(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.353(5) . ?
C36 H36 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.354(5) . ?
C28 H28 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.348(5) . ?
C31 H31 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.428(4) . ?
C23 H23 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.425(4) . ?
C16 H16 0.9500 . ?
N6 H6A 0.8867 . ?
N6 H6B 0.8867 . ?
N38B H38A 0.8800 . ?
N38B H38B 0.8800 . ?
N38A H38C 0.8800 . ?
N38A H38D 0.8800 . ?
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
O40 H40A O33 0.87 1.90 2.716(3) 154.8 2_876
O40 H40B O2 0.87 2.00 2.851(3) 164.7 2_766
O39 H39A O1 0.87 2.01 2.873(3) 168.7 1_666
O39 H39B O40 0.87 2.02 2.877(3) 168.5 .
N6 H6B O2 0.89 1.94 2.636(5) 134.3 .
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 O1 C3 O2 2.4(3) . . . . ?
Cu1 O1 C3 C4 -176.59(16) . . . . ?
Cu1 N8 C9 C10 177.3(2) . . . . ?
Cu1 N8 C12 N11 -178.10(19) . . . . ?
Cu2 O32 C34 O33 6.3(4) . . . . ?
Cu2 O32 C34 C35 -172.84(16) . . . . ?
Cu2 N30 C29 C28 -177.8(2) . . . . ?
Cu2 N30 C31 N27 177.0(2) . . . . ?
N30 C29 C28 N27 0.8(4) . . . . ?
N8 C9 C10 N11 0.3(4) . . . . ?
N11 C13 C26 C21 177.1(2) . . . . ?
N11 C13 C26 C25 -3.1(4) . . . . ?
N11 C13 C14 C19 -178.3(2) . . . . ?
N11 C13 C14 C15 1.2(4) . . . . ?
N27 C20 C21 C26 -179.2(2) . . . . ?
N27 C20 C21 C22 0.3(4) . . . . ?
C13 N11 C12 N8 -177.8(3) . . . . ?
C13 N11 C10 C9 178.3(3) . . . . ?
C13 C26 C21 C20 1.0(3) . . . . ?
C13 C26 C21 C22 -178.5(2) . . . . ?
C13 C26 C25 C24 178.8(2) . . . . ?
C13 C14 C15 C16 179.9(3) . . . . ?
C4 C5 C7 C4 -0.7(4) . . . 2 ?
C3 C4 C5 C7 -178.4(2) . . . . ?
C3 C4 C5 N6 6.9(5) . . . . ?
C26 C13 C14 C19 0.5(4) . . . . ?
C26 C13 C14 C15 180.0(2) . . . . ?
C26 C21 C22 C23 -1.0(4) . . . . ?
C26 C25 C24 C23 0.5(4) . . . . ?
C19 C18 C17 C16 0.1(4) . . . . ?
C19 C20 C21 C26 0.7(4) . . . . ?
C19 C20 C21 C22 -179.8(2) . . . . ?
C19 C14 C15 C16 -0.6(4) . . . . ?
C5 C4 C3 O1 -167.5(2) . . . . ?
C5 C4 C3 O2 13.5(4) . . . . ?
C7 C4 C3 O1 13.4(3) 2 . . . ?
C7 C4 C3 O2 -165.6(2) 2 . . . ?
C7 C4 C5 C7 0.7(4) 2 . . . ?
C7 C4 C5 N6 -174.0(4) 2 . . . ?
C35 C37 C36 C35 0.5(5) 2_866 . . . ?
C18 C19 C20 N27 -1.6(4) . . . . ?
C18 C19 C20 C21 178.5(2) . . . . ?
C18 C19 C14 C13 -179.1(2) . . . . ?
C18 C19 C14 C15 1.4(4) . . . . ?
C18 C17 C16 C15 0.8(5) . . . . ?
C9 N8 C12 N11 -1.2(3) . . . . ?
C20 N27 C28 C29 178.1(3) . . . . ?
C20 N27 C31 N30 -178.1(3) . . . . ?
C20 C19 C18 C17 178.5(3) . . . . ?
C20 C19 C14 C13 1.2(3) . . . . ?
C20 C19 C14 C15 -178.3(2) . . . . ?
C20 C21 C22 C23 179.4(3) . . . . ?
C12 N8 C9 C10 0.6(3) . . . . ?
C12 N11 C13 C26 98.2(3) . . . . ?
C12 N11 C13 C14 -83.0(3) . . . . ?
C12 N11 C10 C9 -1.0(3) . . . . ?
C14 C13 C26 C21 -1.6(4) . . . . ?
C14 C13 C26 C25 178.1(2) . . . . ?
C14 C19 C18 C17 -1.2(4) . . . . ?
C14 C19 C20 N27 178.1(2) . . . . ?
C14 C19 C20 C21 -1.8(4) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C34 C35 C36 C37 178.3(3) . . . . ?
C10 N11 C13 C26 -80.9(4) . . . . ?
C10 N11 C13 C14 97.9(3) . . . . ?
C10 N11 C12 N8 1.4(3) . . . . ?
C29 N30 C31 N27 -0.7(4) . . . . ?
C37 C35 C34 O32 -1.6(4) 2_866 . . . ?
C37 C35 C34 O33 179.3(3) 2_866 . . . ?
C37 C35 C36 C37 -0.6(5) 2_866 . . . ?
C21 C26 C25 C24 -1.5(4) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C25 C26 C21 C20 -178.7(2) . . . . ?
C25 C26 C21 C22 1.7(3) . . . . ?
C25 C24 C23 C22 0.2(4) . . . . ?
C36 C35 C34 O32 179.6(2) . . . . ?
C36 C35 C34 O33 0.4(4) . . . . ?
C28 N27 C20 C19 -87.0(4) . . . . ?
C28 N27 C20 C21 92.9(4) . . . . ?
C28 N27 C31 N30 1.2(4) . . . . ?
C31 N30 C29 C28 -0.1(4) . . . . ?
C31 N27 C20 C19 92.2(4) . . . . ?
C31 N27 C20 C21 -87.9(4) . . . . ?
C31 N27 C28 C29 -1.2(4) . . . . ?
N6 C5 C7 C4 174.1(4) . . . 2 ?
N38B C37 C36 C35 169.7(11) . . . . ?
N38A C37 C36 C35 -150.7(7) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0004 1.0018 0.0029 0.0444 0.1718 0.0661
5.6595 2.4641 -6.2737 -0.1504 -0.6304 0.7616
-0.8119 -6.6487 5.6418 -0.0446 -0.1801 -0.9826
-1.4103 -1.4793 -5.5778 0.9365 -0.3316 0.1136
2.3955 2.0555 4.4654 -0.9717 0.2335 0.0345
5.8550 3.3136 -2.6090 -0.6670 -0.3611 0.6517
-5.6160 3.4024 -2.6024 0.7262 0.6205 0.2959
-2.7158 -3.1377 -3.2166 0.9489 -0.2277 -0.2184
1.5407 -6.9987 4.0691 -0.1216 -0.5012 -0.8568
