#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:23:12 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229330 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/66/7046617.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_7046617
loop_
_publ_author_name
'Zheng, Tian-Rui'
'Qian, Lin-Lu'
'Li, Min'
'Wang, Zhi-Xiang'
'Li, Ke'
'Zhang, Ya-Qian'
'Li, Bao-Long'
'Wu, Bing'
_publ_section_title
;
 A bifunctional cationic metal-organic framework based on unprecedented
 nonanuclear copper(ii) cluster for high dichromate and chromate trapping
 and highly efficient photocatalytic degradation of organic dyes under
 visible light irradiation.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9103
_journal_page_last               9113
_journal_paper_doi               10.1039/c8dt01685b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C72 H84 Cl2 Cu9 N30 O18, 2(N1 O3)'
_chemical_formula_sum            'C72 H84 Cl2 Cu9 N32 O24'
_chemical_formula_weight         2424.47
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-12-14
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2018-03-24 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   18.438(4)
_cell_length_b                   18.438(4)
_cell_length_c                   18.792(4)
_cell_measurement_reflns_used    12525
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.0958
_cell_volume                     5533(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
????
;
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
scan:
    Number of images: 210
               Slice: -90.0000 - 15.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 35.0703
              2theta: -20.0821
;
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0258
_diffrn_orient_matrix_UB_12      -0.0491
_diffrn_orient_matrix_UB_13      -0.0291
_diffrn_orient_matrix_UB_21      -0.0059
_diffrn_orient_matrix_UB_22      -0.0062
_diffrn_orient_matrix_UB_23      -0.0620
_diffrn_orient_matrix_UB_31      0.0449
_diffrn_orient_matrix_UB_32      0.0277
_diffrn_orient_matrix_UB_33      -0.0070
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12809
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.096
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    1.817
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       block
_exptl_crystal_F_000             2454
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.529
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3346
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0475
_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)+(0.0587P)²+5.2273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1205
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2966
_reflns_number_total             3346
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01685b2.cif
_cod_data_source_block           shelxl_CuitpClbdcNO3
_cod_depositor_comments          'Adding full bibliography for 7046617.cif.'
_cod_original_cell_volume        5532(2)
_cod_database_code               7046617
_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   0.713
_shelx_estimated_absorpt_t_min   0.713
_diffrn_number_total             8320
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 H1-O1
 0.85 with sigma of 0.02
 H2A-O2
 0.85 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: O4(0.25) O6(0.5) C16(0.5) O4A(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -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 0.54316(3) 0.35806(3) 0.32706(2) 0.02829(17) Uani 1 1 d . . . . .
Cu2 Cu 0.60308(4) 0.54123(4) 0.2500 0.02839(19) Uani 1 2 d S T P . .
Cl1 Cl 0.6667 0.3333 0.37706(9) 0.0303(4) Uani 1 3 d S T P C .
O1 O 0.6059(2) 0.4361(2) 0.2500 0.0229(7) Uani 1 2 d DS T P C .
H1 H 0.6564(15) 0.452(3) 0.2500 0.033(16) Uiso 1 2 d DS T P . .
O3 O 0.4671(3) 0.4966(3) 0.2500 0.0694(16) Uani 1 2 d S T P B .
O5 O 0.0437(3) 0.3954(3) 0.2500 0.0521(12) Uani 1 2 d S T P . .
N1 N 0.57904(19) 0.46099(19) 0.38915(17) 0.0298(7) Uani 1 1 d . . . . .
N2 N 0.6131(2) 0.53812(18) 0.35735(17) 0.0317(7) Uani 1 1 d . . . . .
N3 N 0.6217(2) 0.5564(2) 0.47178(18) 0.0376(8) Uani 1 1 d . . . . .
N4 N 0.8198(2) 0.5400(2) 0.39600(17) 0.0325(7) Uani 1 1 d . . . . .
N17 N 0.8079(2) 0.6017(2) 0.49091(19) 0.0437(9) Uani 1 1 d . . . . .
C1 C 0.5848(3) 0.4739(3) 0.4579(2) 0.0386(10) Uani 1 1 d . . . . .
H1A H 0.5660 0.4321 0.4922 0.046 Uiso 1 1 calc R . . . .
C2 C 0.6383(3) 0.5937(3) 0.4076(2) 0.0403(10) Uani 1 1 d . . . . .
H2 H 0.6643 0.6512 0.4003 0.048 Uiso 1 1 calc R . . . .
C3 C 0.6366(3) 0.5958(3) 0.5429(2) 0.0515(12) Uani 1 1 d . . . . .
H3A H 0.6141 0.5522 0.5788 0.062 Uiso 1 1 calc R . . . .
H3B H 0.6066 0.6264 0.5462 0.062 Uiso 1 1 calc R . . . .
C4 C 0.7283(3) 0.6550(3) 0.5585(2) 0.0506(12) Uani 1 1 d . . . . .
H4A H 0.7325 0.6828 0.6035 0.061 Uiso 1 1 calc R . . . .
H4B H 0.7507 0.6978 0.5219 0.061 Uiso 1 1 calc R . . . .
C5 C 0.7827(4) 0.6146(4) 0.5625(2) 0.0618(14) Uani 1 1 d . . . . .
H5A H 0.8324 0.6499 0.5904 0.074 Uiso 1 1 calc R . . . .
H5B H 0.7519 0.5610 0.5866 0.074 Uiso 1 1 calc R . . . .
C6 C 0.7872(3) 0.5288(3) 0.4601(2) 0.0395(10) Uani 1 1 d . . . . .
H6 H 0.7541 0.4768 0.4812 0.047 Uiso 1 1 calc R . . . .
C7 C 0.8551(3) 0.6628(3) 0.4440(3) 0.0534(12) Uani 1 1 d . . . . .
H7 H 0.8780 0.7201 0.4509 0.064 Uiso 1 1 calc R . . . .
C8 C 0.8627(3) 0.6250(3) 0.3851(3) 0.0464(11) Uani 1 1 d . . . . .
H8 H 0.8920 0.6520 0.3441 0.056 Uiso 1 1 calc R . . . .
C9 C 0.4114(3) 0.4222(3) 0.2500 0.0323(12) Uani 1 2 d S T P . .
C10 C 0.3203(3) 0.4048(4) 0.2500 0.0333(12) Uani 1 2 d S T P B .
C11 C 0.3009(4) 0.4677(4) 0.2500 0.0384(14) Uani 1 2 d S T P . .
H11 H 0.3436 0.5233 0.2500 0.046 Uiso 1 2 calc RS T P B .
C12 C 0.2557(4) 0.3217(4) 0.2500 0.0408(14) Uani 1 2 d S T P . .
H12 H 0.2684 0.2788 0.2500 0.049 Uiso 1 2 calc RS T P B .
C13 C 0.2175(4) 0.4484(4) 0.2500 0.0424(15) Uani 1 2 d S T P B .
H13 H 0.2051 0.4914 0.2500 0.051 Uiso 1 2 calc RS T P . .
C14 C 0.1724(4) 0.3021(4) 0.2500 0.0437(15) Uani 1 2 d S T P B .
H14 H 0.1296 0.2465 0.2500 0.052 Uiso 1 2 calc RS T P . .
C15 C 0.1535(4) 0.3664(4) 0.2500 0.0419(15) Uani 1 2 d S T P . .
H2A H 0.4568(13) 0.250(3) 0.2500 0.039(17) Uiso 1 2 d DS T P A 2
O4 O 0.4184(10) 0.3609(10) 0.2500 0.037(4) Uani 0.5 2 d S TU P B 1
O6 O 0.0163(4) 0.2796(5) 0.1980(5) 0.079(2) Uani 0.5 1 d . . . B 1
C16 C 0.0643(5) 0.3459(5) 0.2326(4) 0.043(3) Uani 0.5 1 d . . . B 1
O2 O 0.5100(2) 0.2755(2) 0.2500 0.0257(8) Uani 1 2 d DS T P C 2
O4A O 0.4242(10) 0.3714(11) 0.2168(8) 0.039(4) Uani 0.25 1 d . . . B 2
O7 O 0.3218(4) 0.5976(3) 0.0912(4) 0.139(2) Uani 1 1 d . . . . .
N5 N 0.3333 0.6667 0.0941(4) 0.0515(17) Uani 1 3 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
Cl1 Cu1 Cu1 110.33(3) . 10_556
O1 Cu1 Cu1 42.37(7) . 10_556
O1 Cu1 Cl1 98.22(10) . .
O1 Cu1 N1 86.65(12) . .
O1 Cu1 N4 168.22(13) . 3_655
O1 Cu1 O2 82.25(11) . .
N1 Cu1 Cu1 124.97(9) . 10_556
N1 Cu1 Cl1 92.83(9) . .
N4 Cu1 Cu1 131.02(9) 3_655 10_556
N4 Cu1 Cl1 93.45(10) 3_655 .
N4 Cu1 N1 94.40(13) 3_655 .
O2 Cu1 Cu1 42.49(7) . 10_556
O2 Cu1 Cl1 95.03(10) . .
O2 Cu1 N1 167.20(12) . .
O2 Cu1 N4 95.19(12) . 3_655
O1 Cu2 O3 102.56(16) . .
O1 Cu2 N2 85.67(9) . 10_556
O1 Cu2 N2 85.68(9) . .
O5 Cu2 O1 177.98(17) 3_665 .
O5 Cu2 O3 79.46(19) 3_665 .
O5 Cu2 N2 94.17(9) 3_665 10_556
O5 Cu2 N2 94.17(9) 3_665 .
N2 Cu2 O3 95.24(9) 10_556 .
N2 Cu2 O3 95.24(9) . .
N2 Cu2 N2 167.64(18) . 10_556
Cu1 Cl1 Cu1 108.60(4) 5_665 .
Cu1 Cl1 Cu1 108.60(4) 3_655 .
Cu1 Cl1 Cu1 108.60(4) 3_655 5_665
Cu1 O1 Cu1 95.25(14) 10_556 .
Cu1 O1 Cu2 115.31(11) . .
Cu1 O1 Cu2 115.31(11) 10_556 .
Cu1 O1 H1 114(2) 10_556 .
Cu1 O1 H1 114(2) . .
Cu2 O1 H1 104(4) . .
C9 O3 Cu2 124.7(4) . .
C16 O5 Cu2 135.0(5) . 8_566
C16 O5 Cu2 135.0(5) 10_556 8_566
C16 O5 C16 31.7(8) . 10_556
N2 N1 Cu1 118.9(2) . .
C1 N1 Cu1 134.0(3) . .
C1 N1 N2 106.7(3) . .
N1 N2 Cu2 117.5(2) . .
C2 N2 Cu2 134.7(3) . .
C2 N2 N1 107.4(3) . .
C1 N3 C2 105.1(3) . .
C1 N3 C3 126.6(4) . .
C2 N3 C3 128.2(4) . .
C6 N4 Cu1 129.8(3) . 5_665
C6 N4 C8 105.8(3) . .
C8 N4 Cu1 124.4(3) . 5_665
C6 N17 C5 127.0(4) . .
C6 N17 C7 107.4(4) . .
C7 N17 C5 125.6(4) . .
N1 C1 N3 110.3(4) . .
N1 C1 H1A 124.8 . .
N3 C1 H1A 124.8 . .
N2 C2 N3 110.4(4) . .
N2 C2 H2 124.8 . .
N3 C2 H2 124.8 . .
N3 C3 H3A 108.9 . .
N3 C3 H3B 108.9 . .
N3 C3 C4 113.3(4) . .
H3A C3 H3B 107.7 . .
C4 C3 H3A 108.9 . .
C4 C3 H3B 108.9 . .
C3 C4 H4A 108.4 . .
C3 C4 H4B 108.4 . .
C3 C4 C5 115.3(4) . .
H4A C4 H4B 107.5 . .
C5 C4 H4A 108.4 . .
C5 C4 H4B 108.4 . .
N17 C5 C4 111.7(4) . .
N17 C5 H5A 109.3 . .
N17 C5 H5B 109.3 . .
C4 C5 H5A 109.3 . .
C4 C5 H5B 109.3 . .
H5A C5 H5B 107.9 . .
N4 C6 N17 111.2(4) . .
N4 C6 H6 124.4 . .
N17 C6 H6 124.4 . .
N17 C7 H7 126.5 . .
N17 C7 C8 107.1(4) . .
C8 C7 H7 126.5 . .
N4 C8 H8 125.7 . .
C7 C8 N4 108.5(4) . .
C7 C8 H8 125.7 . .
O3 C9 C10 116.4(5) . .
O3 C9 O4A 118.2(8) . 10_556
O3 C9 O4A 118.2(8) . .
O4 C9 O3 128.7(9) . .
O4 C9 C10 114.9(9) . .
O4A C9 C10 116.1(9) . .
O4A C9 C10 116.1(9) 10_556 .
O4A C9 O4A 60.3(14) 10_556 .
C11 C10 C9 122.6(5) . .
C11 C10 C12 119.2(5) . .
C12 C10 C9 118.2(5) . .
C10 C11 H11 119.9 . .
C10 C11 C13 120.3(6) . .
C13 C11 H11 119.9 . .
C10 C12 H12 119.6 . .
C14 C12 C10 120.7(6) . .
C14 C12 H12 119.6 . .
C11 C13 H13 119.6 . .
C15 C13 C11 120.8(6) . .
C15 C13 H13 119.6 . .
C12 C14 H14 120.2 . .
C15 C14 C12 119.6(6) . .
C15 C14 H14 120.2 . .
C13 C15 C14 119.5(5) . .
C13 C15 C16 119.9(6) . .
C13 C15 C16 119.9(6) . 10_556
C14 C15 C16 119.1(6) . .
C14 C15 C16 119.1(6) . 10_556
C16 C15 C16 24.7(6) 10_556 .
C16 O6 C16 19.3(5) . 10_556
O5 C16 C15 117.8(7) . .
O5 C16 O6 95.1(6) . 10_556
O5 C16 O6 122.6(7) . .
C15 C16 O6 97.1(5) . 10_556
O6 C16 C15 119.6(7) . .
O6 C16 O6 80.8(8) . 10_556
C16 C16 O5 74.2(4) 10_556 .
C16 C16 C15 77.6(3) 10_556 .
C16 C16 O6 40.0(4) 10_556 10_556
C16 C16 O6 120.8(6) 10_556 .
Cu1 O2 Cu1 95.02(15) . 10_556
Cu1 O2 H2A 105(3) 10_556 .
Cu1 O2 H2A 105(3) . .
C9 O4A O4A 59.9(7) . 10_556
O7 N5 O7 119.79(9) 5_565 .
O7 N5 O7 119.79(9) 3_665 .
O7 N5 O7 119.80(9) 5_565 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cu1 2.8960(11) 10_556
Cu1 Cl1 2.7046(9) .
Cu1 O1 1.960(2) .
Cu1 N1 2.036(3) .
Cu1 N4 1.974(3) 3_655
Cu1 O2 1.964(2) .
Cu2 O1 1.964(3) .
Cu2 O3 2.214(4) .
Cu2 O5 1.960(4) 3_665
Cu2 N2 2.029(3) 10_556
Cu2 N2 2.029(3) .
Cl1 Cu1 2.7046(9) 3_655
Cl1 Cu1 2.7046(9) 5_665
O1 Cu1 1.960(2) 10_556
O1 H1 0.83(2) .
O3 C9 1.236(7) .
O5 Cu2 1.960(4) 8_566
O5 C16 1.198(9) 10_556
O5 C16 1.198(9) .
N1 N2 1.371(4) .
N1 C1 1.308(5) .
N2 C2 1.297(5) .
N3 C1 1.344(5) .
N3 C2 1.346(5) .
N3 C3 1.480(5) .
N4 Cu1 1.974(3) 5_665
N4 C6 1.316(5) .
N4 C8 1.373(5) .
N17 C5 1.482(6) .
N17 C6 1.331(5) .
N17 C7 1.350(6) .
C1 H1A 0.9300 .
C2 H2 0.9300 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 C4 1.513(7) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 C5 1.522(6) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6 0.9300 .
C7 H7 0.9300 .
C7 C8 1.352(6) .
C8 H8 0.9300 .
C9 C10 1.544(7) .
C9 O4 1.200(17) .
C9 O4A 1.244(18) 10_556
C9 O4A 1.244(18) .
C10 C11 1.374(8) .
C10 C12 1.393(8) .
C11 H11 0.9300 .
C11 C13 1.394(8) .
C12 H12 0.9300 .
C12 C14 1.392(8) .
C13 H13 0.9300 .
C13 C15 1.377(9) .
C14 H14 0.9300 .
C14 C15 1.392(8) .
C15 C16 1.527(9) .
C15 C16 1.526(9) 10_556
O6 C16 1.701(11) 10_556
O6 C16 1.271(10) .
C16 O6 1.701(11) 10_556
C16 C16 0.654(16) 10_556
O2 Cu1 1.964(2) 10_556
O2 H2A 0.85(2) .
O4A O4A 1.25(3) 10_556
O7 N5 1.183(5) .
N5 O7 1.183(5) 5_565
N5 O7 1.183(5) 3_665
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_4
Cu1 N1 N2 Cu2 12.3(3) . .
Cu1 N1 N2 C2 -173.7(3) . .
Cu1 N1 C1 N3 172.6(3) . .
Cu1 N4 C6 N17 177.3(3) 5_665 .
Cu1 N4 C8 C7 -177.7(3) 5_665 .
Cu2 O3 C9 C10 180.0 . .
Cu2 O3 C9 O4 0.0 . .
Cu2 O3 C9 O4A -34.7(9) . .
Cu2 O3 C9 O4A 34.7(9) . 10_556
Cu2 O5 C16 C15 -172.8(2) 8_566 .
Cu2 O5 C16 O6 -72.1(6) 8_566 10_556
Cu2 O5 C16 O6 10.2(12) 8_566 .
Cu2 O5 C16 C16 -106.5(5) 8_566 10_556
Cu2 N2 C2 N3 172.0(3) . .
O3 C9 C10 C11 0.0 . .
O3 C9 C10 C12 180.0 . .
O3 C9 O4A O4A 108.1(8) . 10_556
N1 N2 C2 N3 -0.5(5) . .
N2 N1 C1 N3 -0.5(5) . .
N3 C3 C4 C5 -64.3(6) . .
N17 C7 C8 N4 0.0(5) . .
C1 N1 N2 Cu2 -173.4(3) . .
C1 N1 N2 C2 0.6(4) . .
C1 N3 C2 N2 0.2(5) . .
C1 N3 C3 C4 120.1(5) . .
C2 N3 C1 N1 0.2(5) . .
C2 N3 C3 C4 -63.1(6) . .
C3 N3 C1 N1 177.6(4) . .
C3 N3 C2 N2 -177.1(4) . .
C3 C4 C5 N17 81.5(6) . .
C5 N17 C6 N4 179.5(4) . .
C5 N17 C7 C8 -179.1(4) . .
C6 N4 C8 C7 0.5(5) . .
C6 N17 C5 C4 -115.9(5) . .
C6 N17 C7 C8 -0.5(5) . .
C7 N17 C5 C4 62.4(6) . .
C7 N17 C6 N4 0.9(5) . .
C8 N4 C6 N17 -0.9(5) . .
C9 C10 C11 C13 180.0 . .
C9 C10 C12 C14 180.0 . .
C10 C9 O4A O4A -106.5(6) . 10_556
C10 C11 C13 C15 0.0 . .
C10 C12 C14 C15 0.0 . .
C11 C10 C12 C14 0.0 . .
C11 C13 C15 C14 0.0 . .
C11 C13 C15 C16 165.7(4) . 10_556
C11 C13 C15 C16 -165.7(4) . .
C12 C10 C11 C13 0.0 . .
C12 C14 C15 C13 0.0 . .
C12 C14 C15 C16 165.8(4) . .
C12 C14 C15 C16 -165.8(4) . 10_556
C13 C15 C16 O5 -32.8(8) . .
C13 C15 C16 O6 -132.4(4) . 10_556
C13 C15 C16 O6 144.2(7) . .
C13 C15 C16 C16 -97.2(2) . 10_556
C14 C15 C16 O5 161.4(5) . .
C14 C15 C16 O6 61.9(5) . 10_556
C14 C15 C16 O6 -21.5(9) . .
C14 C15 C16 C16 97.0(2) . 10_556
O4 C9 C10 C11 180.0 . .
O4 C9 C10 C12 0.0 . .
C16 O5 C16 C15 -66.3(7) 10_556 .
C16 O5 C16 O6 116.7(8) 10_556 .
C16 O5 C16 O6 34.4(5) 10_556 10_556
C16 C15 C16 O5 64.4(7) 10_556 .
C16 C15 C16 O6 -35.1(5) 10_556 10_556
C16 C15 C16 O6 -118.5(7) 10_556 .
C16 O6 C16 O5 -90.2(8) 10_556 .
C16 O6 C16 C15 92.9(7) 10_556 .
C16 O6 C16 O6 0.001(5) 10_556 10_556
O4A C9 C10 C11 -146.0(8) . .
O4A C9 C10 C11 146.0(8) 10_556 .
O4A C9 C10 C12 34.0(8) . .
O4A C9 C10 C12 -34.0(8) 10_556 .
