#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:29:21 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292965 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/87/7248786.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_7248786
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 H38 Cu2 N10 O8, 6(H2 O)'
_chemical_formula_sum            'C56 H50 Cu2 N10 O14'
_chemical_formula_weight         1214.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 96.0470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.15270(10)
_cell_length_b                   21.4379(3)
_cell_length_c                   12.6218(2)
_cell_measurement_reflns_used    8704
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      76.0520
_cell_measurement_theta_min      4.0570
_cell_volume                     2731.88(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1947
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  -6.00   1.00    6.00    --  -42.17 125.00   0.00   81
  2  ω    -87.00  -6.00   1.00    6.00    --  -42.17 125.00  90.00   81
  3  ω     18.00 117.00   1.00    6.00    --   42.17  37.00  30.00   99
  4  ω     30.00 165.00   1.00   25.00    --  112.00 -15.00  30.00  135
  5  ω     83.00 178.00   1.00   25.00    --  112.00  61.00  60.00   95
  6  ω     84.00 178.00   1.00   25.00    --  112.00  30.00   0.00   94
  7  ω     36.00 145.00   1.00   25.00    --  112.00 -77.00 -60.00  109
  8  ω    104.00 178.00   1.00   25.00    --  112.00 111.00   0.00   74
  9  ω     86.00 178.00   1.00   25.00    --  112.00  45.00 -60.00   92
 10  ω   -114.00 -14.00   1.00    6.00    --  -42.17 -57.00-120.00  100
 11  ω   -114.00 -14.00   1.00    6.00    --  -42.17 -57.00 150.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0317573000
_diffrn_orient_matrix_UB_12      0.0217035000
_diffrn_orient_matrix_UB_13      -0.1163182000
_diffrn_orient_matrix_UB_21      -0.1430083000
_diffrn_orient_matrix_UB_22      -0.0239778000
_diffrn_orient_matrix_UB_23      0.0003484000
_diffrn_orient_matrix_UB_31      -0.0426650000
_diffrn_orient_matrix_UB_32      0.0640725000
_diffrn_orient_matrix_UB_33      0.0396298000
_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  0.0317
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16926
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.418
_diffrn_reflns_theta_min         4.081
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.610
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.476
_exptl_crystal_description       plank
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0396
_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)+(0.0497P)²+2.5813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4959
_reflns_number_total             5631
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00399c2.cif
_cod_data_source_block           ebj-149_abs_2
_cod_depositor_comments
'Adding full bibliography for 7248786--7248794.cif.'
_cod_database_code               7248786
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C20 H14 N6 O4 Cu1'
_chemical_oxdiff_usercomment     'green cut rod'
_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.
;
_reflns_odcompleteness_completeness 99.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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. Uiso/Uaniso restraints and constraints
Uanis(O40A) = Uanis(O40B)
3. Others
 Fixed Sof: O40B(0.5) H40A(0.5) H40B(0.5) O40A(0.5) H40C(0.5) H40D(0.5)
4.a Free rotating group:
 O38(H38A,H38B), O40B(H40A,H40B), O39(H39A,H39B), O40A(H40C,H40D)
4.b Secondary CH2 refined with riding coordinates:
 N22(H22A,H22B)
4.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C17(H17), C27(H27), C19(H19), C5(H5), C4(H4), C2(H2), C33(H33),
 C11(H11), C29(H29), C8(H8), C30(H30), C36(H36), C10(H10), C34(H34), C9(H9),
 C35(H35)
;
_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 1.904
_oxdiff_exptl_absorpt_empirical_full_min 0.739
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.67676(3) 0.29321(2) 0.37991(2) 0.01501(10) Uani 1 1 d . . . . .
O24 O -0.12867(13) 0.29619(7) 0.36038(11) 0.0180(3) Uani 1 1 d . . . . .
O13 O 0.48779(14) 0.27526(7) 0.33759(12) 0.0211(3) Uani 1 1 d . . . . .
O38 O -0.03083(16) 0.37374(9) 0.52770(14) 0.0334(4) Uani 1 1 d G . . . .
H38A H 0.0462 0.3694 0.5604 0.050 Uiso 1 1 d G U . . .
H38B H -0.0383 0.3508 0.4724 0.050 Uiso 1 1 d G U . . .
O25 O -0.21045(15) 0.25621(9) 0.20479(13) 0.0311(4) Uani 1 1 d . . . . .
O15 O 0.36116(16) 0.34573(9) 0.41014(15) 0.0348(4) Uani 1 1 d . . . . .
N26 N 0.65722(17) 0.37811(8) 0.31848(14) 0.0194(4) Uani 1 1 d . . . . .
N1 N 0.69723(17) 0.20521(8) 0.42675(15) 0.0193(4) Uani 1 1 d . . . . .
N28 N 0.60278(18) 0.44921(9) 0.19706(14) 0.0214(4) Uani 1 1 d . . . . .
N3 N 0.64667(19) 0.10949(8) 0.46628(16) 0.0234(4) Uani 1 1 d . . . . .
N22 N 0.19438(18) 0.16737(8) 0.05029(14) 0.0205(4) Uani 1 1 d . . . . .
H22A H 0.1302 0.1327 0.0517 0.025 Uiso 1 1 calc R U . . .
H22B H 0.2840 0.1492 0.0656 0.025 Uiso 1 1 calc R U . . .
C31 C 0.5500(2) 0.47512(10) 0.09692(16) 0.0186(4) Uani 1 1 d . . . . .
C16 C 0.26031(19) 0.27451(9) 0.28170(16) 0.0172(4) Uani 1 1 d . . . . .
C21 C 0.1330(2) 0.28700(9) 0.30587(16) 0.0173(4) Uani 1 1 d . . . . .
H21 H 0.1194 0.3128 0.3649 0.021 Uiso 1 1 calc R U . . .
C32 C 0.5960(2) 0.45102(9) 0.00453(17) 0.0189(4) Uani 1 1 d . . . . .
C17 C 0.28097(19) 0.23523(10) 0.19694(16) 0.0182(4) Uani 1 1 d . . . . .
H17 H 0.3686 0.2264 0.1814 0.022 Uiso 1 1 calc R U . . .
C27 C 0.5817(2) 0.39056(10) 0.23037(16) 0.0200(4) Uani 1 1 d . . . . .
H27 H 0.5204 0.3621 0.1947 0.024 Uiso 1 1 calc R U . . .
C23 C -0.1151(2) 0.27215(10) 0.26899(17) 0.0204(4) Uani 1 1 d . . . . .
C20 C 0.02433(19) 0.26142(10) 0.24295(16) 0.0186(4) Uani 1 1 d . . . . .
C37 C 0.4561(2) 0.52265(10) 0.09626(17) 0.0188(4) Uani 1 1 d . . . . .
C14 C 0.3786(2) 0.30170(10) 0.34936(17) 0.0191(4) Uani 1 1 d . . . . .
C19 C 0.0454(2) 0.22348(10) 0.15694(16) 0.0201(4) Uani 1 1 d . . . . .
H19 H -0.0283 0.2074 0.1127 0.024 Uiso 1 1 calc R U . . .
C12 C 0.5052(2) 0.02339(10) 0.39445(19) 0.0226(4) Uani 1 1 d . . . . .
C18 C 0.1736(2) 0.20888(10) 0.13499(16) 0.0186(4) Uani 1 1 d . . . . .
C5 C 0.8124(2) 0.17216(10) 0.45378(19) 0.0239(4) Uani 1 1 d . . . . .
H5 H 0.8997 0.1883 0.4548 0.029 Uiso 1 1 calc R U . . .
C4 C 0.7809(2) 0.11291(10) 0.4787(2) 0.0260(5) Uani 1 1 d . . . . .
H4 H 0.8409 0.0802 0.5006 0.031 Uiso 1 1 calc R U . . .
C2 C 0.5993(2) 0.16571(10) 0.43551(19) 0.0233(4) Uani 1 1 d . . . . .
H2 H 0.5080 0.1757 0.4219 0.028 Uiso 1 1 calc R U . . .
C33 C 0.6899(2) 0.40143(11) 0.0051(2) 0.0264(5) Uani 1 1 d . . . . .
H33 H 0.7254 0.3834 0.0708 0.032 Uiso 1 1 calc R U . . .
O40B O 0.4912(11) 0.4430(5) 0.5239(8) 0.0443(15) Uani 0.5 1 d G . P A 2
H40A H 0.4587 0.4094 0.4965 0.066 Uiso 0.5 1 d G U P A 2
H40B H 0.4584 0.4716 0.4826 0.066 Uiso 0.5 1 d G U P A 2
C7 C 0.5663(2) 0.03303(10) 0.58811(19) 0.0228(4) Uani 1 1 d . . . . .
C11 C 0.4913(2) -0.04464(10) 0.71271(19) 0.0266(5) Uani 1 1 d . . . . .
H11 H 0.4443 -0.0817 0.7257 0.032 Uiso 1 1 calc R U . . .
C29 C 0.6978(2) 0.47578(11) 0.26945(19) 0.0269(5) Uani 1 1 d . . . . .
H29 H 0.7327 0.5168 0.2676 0.032 Uiso 1 1 calc R U . . .
C6 C 0.5692(2) 0.05408(10) 0.48338(19) 0.0228(4) Uani 1 1 d . . . . .
C8 C 0.6292(2) 0.06572(11) 0.6786(2) 0.0275(5) Uani 1 1 d . . . . .
H8 H 0.6757 0.1033 0.6683 0.033 Uiso 1 1 calc R U . . .
C30 C 0.7311(2) 0.43129(11) 0.34364(19) 0.0266(5) Uani 1 1 d . . . . .
H30 H 0.7953 0.4359 0.4036 0.032 Uiso 1 1 calc R U . . .
O39 O 0.2289(2) 0.36400(14) 0.6219(3) 0.0845(11) Uani 1 1 d G . . . .
H39A H 0.2882 0.3764 0.5841 0.127 Uiso 1 1 d G U . . .
H39B H 0.2565 0.3288 0.6458 0.127 Uiso 1 1 d G U . . .
C36 C 0.4078(2) 0.54541(11) 0.19118(18) 0.0262(5) Uani 1 1 d . . . . .
H36 H 0.4385 0.5274 0.2580 0.031 Uiso 1 1 calc R U . . .
C10 C 0.5543(3) -0.01246(11) 0.7963(2) 0.0301(5) Uani 1 1 d . . . . .
H10 H 0.5521 -0.0277 0.8668 0.036 Uiso 1 1 calc R U . . .
C34 C 0.7288(2) 0.37991(12) -0.0880(2) 0.0332(5) Uani 1 1 d . . . . .
H34 H 0.7886 0.3458 -0.0868 0.040 Uiso 1 1 calc R U . . .
C9 C 0.6235(3) 0.04379(12) 0.7790(2) 0.0321(5) Uani 1 1 d . . . . .
H9 H 0.6659 0.0661 0.8380 0.039 Uiso 1 1 calc R U . . .
C35 C 0.3183(2) 0.59257(12) 0.1865(2) 0.0324(5) Uani 1 1 d . . . . .
H35 H 0.2868 0.6073 0.2502 0.039 Uiso 1 1 calc R U . . .
O40A O 0.4639(11) 0.4286(5) 0.5480(8) 0.0443(15) Uani 0.5 1 d G . P B 1
H40C H 0.4417 0.4169 0.4843 0.066 Uiso 0.5 1 d G U P B 1
H40D H 0.4323 0.4652 0.5510 0.066 Uiso 0.5 1 d G U P B 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
0 13 3 0.0223
0 -13 -3 0.0155
-7 0 0 0.1031
7 -1 0 0.1022
-1 3 -8 0.0197
1 -3 8 0.0148
2 -6 -7 0.0406
-1 9 -6 0.0161
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
O24 Cu1 N22 97.00(6) 1_655 4_666 ?
O13 Cu1 O24 155.40(6) . 1_655 ?
O13 Cu1 N26 91.08(7) . . ?
O13 Cu1 N1 87.91(7) . . ?
O13 Cu1 N22 107.59(7) . 4_666 ?
N26 Cu1 O24 88.98(7) . 1_655 ?
N26 Cu1 N1 174.30(8) . . ?
N26 Cu1 N22 91.33(7) . 4_666 ?
N1 Cu1 O24 89.62(7) . 1_655 ?
N1 Cu1 N22 94.33(7) . 4_666 ?
C23 O24 Cu1 107.22(12) . 1_455 ?
C14 O13 Cu1 135.89(14) . . ?
H38A O38 H38B 109.5 . . ?
C27 N26 Cu1 123.04(15) . . ?
C27 N26 C30 106.37(17) . . ?
C30 N26 Cu1 129.65(14) . . ?
C5 N1 Cu1 128.50(15) . . ?
C2 N1 Cu1 125.44(14) . . ?
C2 N1 C5 106.04(18) . . ?
C27 N28 C31 125.41(18) . . ?
C27 N28 C29 107.51(17) . . ?
C29 N28 C31 126.50(18) . . ?
C4 N3 C6 125.40(18) . . ?
C2 N3 C4 108.07(18) . . ?
C2 N3 C6 126.53(19) . . ?
Cu1 N22 H22A 107.8 4_565 . ?
Cu1 N22 H22B 107.8 4_565 . ?
H22A N22 H22B 107.1 . . ?
C18 N22 Cu1 118.00(13) . 4_565 ?
C18 N22 H22A 107.8 . . ?
C18 N22 H22B 107.8 . . ?
C32 C31 N28 117.73(19) . . ?
C37 C31 N28 118.74(19) . . ?
C37 C31 C32 123.53(19) . . ?
C21 C16 C17 120.33(18) . . ?
C21 C16 C14 120.28(19) . . ?
C17 C16 C14 119.36(18) . . ?
C16 C21 H21 120.1 . . ?
C16 C21 C20 119.79(19) . . ?
C20 C21 H21 120.1 . . ?
C31 C32 C37 117.88(19) . 3_665 ?
C31 C32 C33 123.5(2) . . ?
C33 C32 C37 118.6(2) . 3_665 ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.23(19) . . ?
C18 C17 H17 119.9 . . ?
N26 C27 N28 110.89(18) . . ?
N26 C27 H27 124.6 . . ?
N28 C27 H27 124.6 . . ?
O24 C23 C20 116.75(17) . . ?
O25 C23 O24 123.1(2) . . ?
O25 C23 C20 120.10(19) . . ?
C21 C20 C23 121.28(19) . . ?
C19 C20 C21 119.63(19) . . ?
C19 C20 C23 119.05(18) . . ?
C31 C37 C32 118.59(19) . 3_665 ?
C31 C37 C36 122.7(2) . . ?
C36 C37 C32 118.7(2) . 3_665 ?
O13 C14 C16 114.40(18) . . ?
O15 C14 O13 126.60(19) . . ?
O15 C14 C16 119.00(19) . . ?
C20 C19 H19 119.7 . . ?
C20 C19 C18 120.65(19) . . ?
C18 C19 H19 119.7 . . ?
C11 C12 C7 118.4(2) 3_656 3_656 ?
C6 C12 C7 118.1(2) . 3_656 ?
C6 C12 C11 123.5(2) . 3_656 ?
C17 C18 N22 120.38(19) . . ?
C17 C18 C19 119.29(19) . . ?
C19 C18 N22 120.34(18) . . ?
N1 C5 H5 125.5 . . ?
C4 C5 N1 108.91(19) . . ?
C4 C5 H5 125.5 . . ?
N3 C4 H4 126.8 . . ?
C5 C4 N3 106.42(19) . . ?
C5 C4 H4 126.8 . . ?
N1 C2 N3 110.56(19) . . ?
N1 C2 H2 124.7 . . ?
N3 C2 H2 124.7 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(2) . . ?
C34 C33 H33 119.9 . . ?
H40A O40B H40B 104.5 . . ?
C6 C7 C12 118.5(2) . 3_656 ?
C6 C7 C8 122.9(2) . . ?
C8 C7 C12 118.6(2) . 3_656 ?
C12 C11 H11 119.5 3_656 . ?
C10 C11 C12 121.0(2) . 3_656 ?
C10 C11 H11 119.5 . . ?
N28 C29 H29 127.1 . . ?
C30 C29 N28 105.85(19) . . ?
C30 C29 H29 127.1 . . ?
C12 C6 N3 118.5(2) . . ?
C7 C6 N3 118.0(2) . . ?
C7 C6 C12 123.4(2) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
N26 C30 H30 125.3 . . ?
C29 C30 N26 109.38(19) . . ?
C29 C30 H30 125.3 . . ?
H39A O39 H39B 104.5 . . ?
C37 C36 H36 119.8 . . ?
C35 C36 C37 120.4(2) . . ?
C35 C36 H36 119.8 . . ?
C11 C10 H10 119.7 . . ?
C11 C10 C9 120.5(2) . . ?
C9 C10 H10 119.7 . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.1(2) . 3_665 ?
C35 C34 H34 119.4 3_665 . ?
C8 C9 C10 120.5(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C36 C35 C34 120.8(2) . 3_665 ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 3_665 . ?
H40C O40A H40D 104.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O24 2.0173(14) 1_655 ?
Cu1 O13 1.9744(14) . ?
Cu1 N26 1.9801(18) . ?
Cu1 N1 1.9815(18) . ?
Cu1 N22 2.2999(18) 4_666 ?
O24 Cu1 2.0174(14) 1_455 ?
O24 C23 1.284(3) . ?
O13 C14 1.268(3) . ?
O38 H38A 0.8503 . ?
O38 H38B 0.8500 . ?
O25 C23 1.243(3) . ?
O15 C14 1.241(3) . ?
N26 C27 1.310(3) . ?
N26 C30 1.383(3) . ?
N1 C5 1.379(3) . ?
N1 C2 1.319(3) . ?
N28 C31 1.432(3) . ?
N28 C27 1.350(3) . ?
N28 C29 1.380(3) . ?
N3 C4 1.357(3) . ?
N3 C2 1.340(3) . ?
N3 C6 1.453(3) . ?
N22 Cu1 2.2998(18) 4_565 ?
N22 H22A 0.9900 . ?
N22 H22B 0.9900 . ?
N22 C18 1.424(3) . ?
C31 C32 1.400(3) . ?
C31 C37 1.395(3) . ?
C16 C21 1.385(3) . ?
C16 C17 1.395(3) . ?
C16 C14 1.515(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.402(3) . ?
C32 C37 1.440(3) 3_665 ?
C32 C33 1.428(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(3) . ?
C27 H27 0.9500 . ?
C23 C20 1.504(3) . ?
C20 C19 1.391(3) . ?
C37 C32 1.440(3) 3_665 ?
C37 C36 1.428(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.394(3) . ?
C12 C7 1.439(3) 3_656 ?
C12 C11 1.431(3) 3_656 ?
C12 C6 1.401(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.355(3) . ?
C4 H4 0.9500 . ?
C2 H2 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.359(4) . ?
O40B H40A 0.8504 . ?
O40B H40B 0.8495 . ?
C7 C12 1.439(3) 3_656 ?
C7 C6 1.400(3) . ?
C7 C8 1.432(3) . ?
C11 C12 1.431(3) 3_656 ?
C11 H11 0.9500 . ?
C11 C10 1.363(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.354(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.358(4) . ?
C30 H30 0.9500 . ?
O39 H39A 0.8495 . ?
O39 H39B 0.8503 . ?
C36 H36 0.9500 . ?
C36 C35 1.357(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.424(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.413(4) 3_665 ?
C9 H9 0.9500 . ?
C35 C34 1.413(4) 3_665 ?
C35 H35 0.9500 . ?
O40A H40C 0.8498 . ?
O40A H40D 0.8496 . ?
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
O38 H38A O39 0.85 1.94 2.784(3) 173.8 .
O38 H38B O24 0.85 1.98 2.787(2) 157.0 .
N22 H22B O38 0.99 2.05 2.968(3) 153.7 4_665
O40B H40A O15 0.85 1.95 2.785(11) 166.5 .
O39 H39A O40A 0.85 2.19 2.992(8) 156.3 .
O39 H39B O25 0.85 1.98 2.825(3) 170.4 4_666
O40A H40C O15 0.85 1.93 2.625(11) 138.6 .
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 O24 C23 O25 5.7(3) 1_455 . . . ?
Cu1 O24 C23 C20 -172.04(15) 1_455 . . . ?
Cu1 O13 C14 O15 -12.5(4) . . . . ?
Cu1 O13 C14 C16 168.38(14) . . . . ?
Cu1 N26 C27 N28 -169.91(14) . . . . ?
Cu1 N26 C30 C29 169.33(17) . . . . ?
Cu1 N1 C5 C4 -178.59(16) . . . . ?
Cu1 N1 C2 N3 178.30(15) . . . . ?
Cu1 N22 C18 C17 -98.9(2) 4_565 . . . ?
Cu1 N22 C18 C19 81.2(2) 4_565 . . . ?
O24 C23 C20 C21 -11.7(3) . . . . ?
O24 C23 C20 C19 165.91(19) . . . . ?
O25 C23 C20 C21 170.4(2) . . . . ?
O25 C23 C20 C19 -11.9(3) . . . . ?
N1 C5 C4 N3 0.4(3) . . . . ?
N28 C31 C32 C37 -179.48(17) . . . 3_665 ?
N28 C31 C32 C33 1.4(3) . . . . ?
N28 C31 C37 C32 179.47(17) . . . 3_665 ?
N28 C31 C37 C36 -1.7(3) . . . . ?
N28 C29 C30 N26 -0.6(3) . . . . ?
C31 N28 C27 N26 171.4(2) . . . . ?
C31 N28 C29 C30 -171.1(2) . . . . ?
C31 C32 C33 C34 179.2(2) . . . . ?
C31 C37 C36 C35 178.7(2) . . . . ?
C16 C21 C20 C23 177.88(19) . . . . ?
C16 C21 C20 C19 0.3(3) . . . . ?
C16 C17 C18 N22 -178.23(18) . . . . ?
C16 C17 C18 C19 1.6(3) . . . . ?
C21 C16 C17 C18 0.9(3) . . . . ?
C21 C16 C14 O13 162.94(19) . . . . ?
C21 C16 C14 O15 -16.3(3) . . . . ?
C21 C20 C19 C18 2.3(3) . . . . ?
C32 C31 C37 C32 -0.6(3) . . . 3_665 ?
C32 C31 C37 C36 178.22(19) . . . . ?
C32 C37 C36 C35 -2.5(3) 3_665 . . . ?
C32 C33 C34 C35 2.6(4) . . . 3_665 ?
C17 C16 C21 C20 -1.8(3) . . . . ?
C17 C16 C14 O13 -15.1(3) . . . . ?
C17 C16 C14 O15 165.7(2) . . . . ?
C27 N26 C30 C29 0.4(3) . . . . ?
C27 N28 C31 C32 -67.5(3) . . . . ?
C27 N28 C31 C37 112.5(2) . . . . ?
C27 N28 C29 C30 0.5(3) . . . . ?
C23 C20 C19 C18 -175.40(19) . . . . ?
C20 C19 C18 N22 176.67(19) . . . . ?
C20 C19 C18 C17 -3.2(3) . . . . ?
C37 C31 C32 C37 0.6(3) . . . 3_665 ?
C37 C31 C32 C33 -178.58(19) . . . . ?
C37 C32 C33 C34 0.0(3) 3_665 . . . ?
C37 C36 C35 C34 0.0(4) . . . 3_665 ?
C14 C16 C21 C20 -179.78(18) . . . . ?
C14 C16 C17 C18 178.84(18) . . . . ?
C12 C7 C6 N3 -177.22(18) 3_656 . . . ?
C12 C7 C6 C12 0.6(4) 3_656 . . . ?
C12 C7 C8 C9 0.8(3) 3_656 . . . ?
C12 C11 C10 C9 1.1(4) 3_656 . . . ?
C5 N1 C2 N3 -0.2(3) . . . . ?
C4 N3 C2 N1 0.5(3) . . . . ?
C4 N3 C6 C12 -107.6(3) . . . . ?
C4 N3 C6 C7 70.3(3) . . . . ?
C2 N1 C5 C4 -0.1(3) . . . . ?
C2 N3 C4 C5 -0.5(3) . . . . ?
C2 N3 C6 C12 72.2(3) . . . . ?
C2 N3 C6 C7 -109.9(3) . . . . ?
C7 C12 C6 N3 177.22(18) 3_656 . . . ?
C7 C12 C6 C7 -0.6(4) 3_656 . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C11 C12 C6 N3 -1.8(3) 3_656 . . . ?
C11 C12 C6 C7 -179.6(2) 3_656 . . . ?
C11 C10 C9 C8 -1.0(4) . . . . ?
C29 N28 C31 C32 102.6(3) . . . . ?
C29 N28 C31 C37 -77.4(3) . . . . ?
C29 N28 C27 N26 -0.3(3) . . . . ?
C6 N3 C4 C5 179.3(2) . . . . ?
C6 N3 C2 N1 -179.4(2) . . . . ?
C6 C7 C8 C9 179.7(2) . . . . ?
C8 C7 C6 N3 3.9(3) . . . . ?
C8 C7 C6 C12 -178.3(2) . . . . ?
C30 N26 C27 N28 -0.1(3) . . . . ?
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
-0.0045 13.0204 2.9935 -0.0655 -0.3105 0.9531
0.0045 -13.0204 -2.9935 0.0655 0.3105 -0.9531
-7.0059 -0.0043 0.0096 0.2213 1.0020 0.2990
7.0068 -0.9976 -0.0094 -0.2431 -0.9781 -0.3632
-1.0241 3.0153 -7.9898 1.0273 0.0714 -0.0797
1.0241 -3.0153 7.9898 -1.0273 -0.0714 0.0797
1.9894 -6.0009 -6.9930 0.6200 -0.1431 -0.7465
-1.0246 9.0240 -5.9935 0.9255 -0.0719 0.3844
