#------------------------------------------------------------------------------
#$Date: 2019-11-23 23:03:45 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235493 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/64/7236419.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_7236419
loop_
_publ_author_name
'Li, Ziyin'
'Zhang, Zhangjing'
'Ye, Yingxiang'
'Cai, Kaicong'
'Du, Fenfen'
'Zeng, Heng'
'Tao, Jin'
'Lin, Quanjie'
'Zheng, Ying'
'Xiang, Shengchang'
_publ_section_title
;
 Rationally tuning host--guest interactions to free hydroxide ions within
 intertrimerically cuprophilic metal--organic frameworks for high
 OH− conductivity
;
_journal_issue                   17
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              7816
_journal_paper_doi               10.1039/C6TA11242K
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety
'C36 H24 Cu3 N9 O6, C2.02 H0.86 N0.58, 0.29(H O)'
_chemical_formula_sum            'C38.02 H25.15 Cu3 N9.58 O6.29'
_chemical_formula_weight         907.35
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-06
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-11-12 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.3245(3)
_cell_length_b                   17.3245(3)
_cell_length_c                   33.9396(6)
_cell_measurement_reflns_used    3208
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.5170
_cell_measurement_theta_min      4.4440
_cell_volume                     10186.6(3)
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            14071
_diffrn_reflns_point_group_measured_fraction_full 0.850
_diffrn_reflns_point_group_measured_fraction_max 0.813
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.065
_diffrn_reflns_theta_min         3.608
_exptl_absorpt_coefficient_mu    1.839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45889
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             3661
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details
;
 Flack x determined using 2120 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         8425
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0611
_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)+(0.1125P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1790
_reflns_Friedel_coverage         0.632
_reflns_Friedel_fraction_full    0.696
_reflns_Friedel_fraction_max     0.642
_reflns_number_gt                6277
_reflns_number_total             8425
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ta11242k2.cif
_cod_data_source_block           VOH
_cod_database_code               7236419
_shelxl_version_number           2013-2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C40-N11
 1.3 with sigma of 0.02
 C40-N11
 1.3 with sigma of 0.02
 N11-C40
 1.4 with sigma of 0.02
 C40-C37
 2.1 with sigma of 0.02
 C40-C41
 1.4 with sigma of 0.02
 C41-N11
 2.6 with sigma of 0.02
 N10-C39
 2 with sigma of 0.02
 C37-C39
 2 with sigma of 0.02
 C37-C39
 2.2 with sigma of 0.02
 C38-C37
 2.1 with sigma of 0.02
 N10_$1-N10
 1.5 with sigma of 0.02
 C37-C38
 2.2 with sigma of 0.02
3. Rigid bond restraints
 C41, C40, N11, C37, C39, C38, N10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C41 \\sim C40 \\sim N10 \\sim C37 \\sim N11 \\sim C39 \\sim C38: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(N10) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
5. Others
 Fixed Sof: C38(0.28829) H38(0.28829) N10(0.28829) C37(0.28829) H37(0.28829)
 N11(0.28829) C39(0.28829) H39(0.28829) C40(0.57658) C41(0.57658) O7(0.28829)
 H7(0.28829)
6.a :
 C38(N10,C37,N11,C39,C40,C41,O7,H7)
6.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C8(H8), C34(H34), C17(H17), C30(H30), C38(H38), C37(H37),
 C39(H39)
6.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C1(H1A,H1B,H1C), C27(H27A,H27B,H27C), C5(H5A,H5B,H5C),
 C23(H23A,H23B,H23C), C36(H36A,H36B,H36C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+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
Cu2 Cu 0.08513(9) 0.50757(7) 0.61521(3) 0.0402(3) Uani 1 1 d . . .
Cu3 Cu 0.15839(9) 0.36418(7) 0.56711(4) 0.0539(4) Uani 1 1 d . . .
Cu1 Cu 0.08297(11) 0.51218(7) 0.52200(3) 0.0507(4) Uani 1 1 d . . .
N3 N 0.1269(5) 0.4245(5) 0.64167(18) 0.0441(18) Uani 1 1 d . . .
N4 N 0.1604(6) 0.3645(5) 0.6223(2) 0.057(2) Uani 1 1 d . . .
N6 N 0.1291(6) 0.4333(5) 0.4934(2) 0.054(2) Uani 1 1 d . . .
N1 N 0.0507(6) 0.5985(4) 0.54945(19) 0.0473(19) Uani 1 1 d . . .
N2 N 0.0547(5) 0.5972(4) 0.59042(19) 0.0442(18) Uani 1 1 d . . .
N5 N 0.1623(6) 0.3722(5) 0.5124(2) 0.051(2) Uani 1 1 d . . .
N8 N 0.2957(6) 0.1709(5) 0.9107(2) 0.053(2) Uani 1 1 d . . .
O1 O 0.0708(5) 0.2812(5) 0.73421(19) 0.0609(19) Uani 1 1 d . . .
O5 O -0.1083(5) 0.7849(3) 0.5662(4) 0.086(3) Uani 1 1 d . . .
N9 N 0.0222(5) 0.7986(3) 0.5723(2) 0.0477(17) Uani 1 1 d . . .
O6 O 0.1505(4) 0.8128(4) 0.5824(3) 0.070(2) Uani 1 1 d . . .
O4 O 0.4214(5) 0.1889(6) 0.8963(2) 0.074(2) Uani 1 1 d . . .
O3 O 0.1687(6) 0.1550(6) 0.9251(2) 0.080(3) Uani 1 1 d . . .
C24 C 0.0364(7) 0.6714(5) 0.5378(3) 0.048(2) Uani 1 1 d . . .
C32 C 0.0045(6) 0.9592(4) 0.5720(3) 0.047(2) Uani 1 1 d . . .
C2 C 0.1355(6) 0.4119(6) 0.6806(2) 0.045(2) Uani 1 1 d . . .
N7 N 0.1956(6) 0.3112(6) 0.7228(2) 0.063(3) Uani 1 1 d . . .
O2 O 0.3223(6) 0.3438(10) 0.7121(3) 0.132(6) Uani 1 1 d . . .
C35 C 0.1418(8) 0.4267(6) 0.4548(2) 0.061(3) Uani 1 1 d . . .
C28 C 0.0892(6) 0.8428(4) 0.5766(3) 0.048(2) Uani 1 1 d . . .
C4 C 0.1921(8) 0.3160(7) 0.6487(3) 0.065(3) Uani 1 1 d . . .
C29 C -0.0534(6) 0.8268(4) 0.5700(4) 0.056(2) Uani 1 1 d . . .
C7 C 0.2741(8) 0.3171(10) 0.7338(3) 0.081(4) Uani 1 1 d . . .
C22 C 0.2384(9) 0.2552(6) 0.4966(3) 0.067(3) Uani 1 1 d . . .
H22A H 0.2928 0.2648 0.4940 0.100 Uiso 1 1 calc GR . .
H22B H 0.2239 0.2132 0.4797 0.100 Uiso 1 1 calc GR . .
H22C H 0.2268 0.2422 0.5234 0.100 Uiso 1 1 calc GR . .
C1 C 0.1040(6) 0.4644(6) 0.7105(2) 0.051(2) Uani 1 1 d . . .
H1A H 0.0942 0.5139 0.6989 0.076 Uiso 1 1 calc GR . .
H1B H 0.1405 0.4700 0.7316 0.076 Uiso 1 1 calc GR . .
H1C H 0.0566 0.4436 0.7207 0.076 Uiso 1 1 calc GR . .
C21 C 0.1943(7) 0.3264(5) 0.4850(3) 0.048(2) Uani 1 1 d . . .
C25 C 0.0321(6) 0.7167(4) 0.5713(3) 0.0455(19) Uani 1 1 d . . .
C33 C 0.0804(6) 0.9285(4) 0.5737(3) 0.051(2) Uani 1 1 d . . .
C20 C 0.3169(7) 0.1412(6) 0.9490(2) 0.049(2) Uani 1 1 d . . .
C15 C 0.2551(6) 0.2302(7) 0.8362(3) 0.055(2) Uani 1 1 d . . .
C9 C 0.2936(7) 0.2855(9) 0.7740(3) 0.071(4) Uani 1 1 d . . .
C19 C 0.2178(7) 0.1752(7) 0.9019(3) 0.059(3) Uani 1 1 d . . .
C27 C 0.0460(8) 0.6875(6) 0.6469(3) 0.055(3) Uani 1 1 d . . .
H27A H -0.0056 0.6967 0.6560 0.083 Uiso 1 1 calc GR . .
H27B H 0.0768 0.7328 0.6513 0.083 Uiso 1 1 calc GR . .
H27C H 0.0678 0.6449 0.6611 0.083 Uiso 1 1 calc GR . .
C31 C -0.0625(6) 0.9128(4) 0.5715(3) 0.055(2) Uani 1 1 d . . .
C12 C 0.0998(7) 0.2342(8) 0.8124(3) 0.061(3) Uani 1 1 d . . .
H12 H 0.0484 0.2350 0.8046 0.074 Uiso 1 1 calc R . .
C13 C 0.1194(7) 0.2081(8) 0.8505(3) 0.067(3) Uani 1 1 d . . .
H13 H 0.0809 0.1933 0.8680 0.080 Uiso 1 1 calc R . .
C14 C 0.1968(7) 0.2044(7) 0.8619(3) 0.057(3) Uani 1 1 d . . .
C26 C 0.0446(6) 0.6691(5) 0.6039(3) 0.046(2) Uani 1 1 d . . .
C18 C 0.3544(7) 0.1945(8) 0.8865(3) 0.064(3) Uani 1 1 d . . .
C16 C 0.3331(7) 0.2298(9) 0.8476(3) 0.069(3) Uani 1 1 d . . .
C8 C 0.3700(9) 0.2828(13) 0.7853(5) 0.105(7) Uani 1 1 d . . .
H8 H 0.4087 0.2986 0.7681 0.126 Uiso 1 1 calc R . .
C5 C 0.2364(11) 0.2450(10) 0.6372(4) 0.108(7) Uani 1 1 d . . .
H5A H 0.2186 0.2270 0.6121 0.162 Uiso 1 1 calc GR . .
H5B H 0.2285 0.2055 0.6566 0.162 Uiso 1 1 calc GR . .
H5C H 0.2904 0.2571 0.6356 0.162 Uiso 1 1 calc GR . .
C34 C 0.1422(6) 0.9751(5) 0.5728(5) 0.075(4) Uani 1 1 d . . .
H34 H 0.1914 0.9536 0.5728 0.090 Uiso 1 1 calc R . .
C23 C 0.0276(8) 0.6939(6) 0.4963(3) 0.060(3) Uani 1 1 d . . .
H23A H 0.0538 0.6573 0.4798 0.090 Uiso 1 1 calc GR . .
H23B H 0.0494 0.7443 0.4924 0.090 Uiso 1 1 calc GR . .
H23C H -0.0262 0.6949 0.4896 0.090 Uiso 1 1 calc GR . .
C3 C 0.1753(7) 0.3444(7) 0.6854(2) 0.056(3) Uani 1 1 d . . .
C10 C 0.2348(6) 0.2573(7) 0.7980(3) 0.056(3) Uani 1 1 d . . .
C6 C 0.1357(7) 0.2838(7) 0.7466(3) 0.056(3) Uani 1 1 d . . .
C11 C 0.1562(6) 0.2585(6) 0.7869(2) 0.051(2) Uani 1 1 d . . .
C17 C 0.3887(8) 0.2559(11) 0.8235(4) 0.093(5) Uani 1 1 d . . .
H17 H 0.4398 0.2562 0.8319 0.112 Uiso 1 1 calc R . .
C30 C -0.1344(7) 0.9443(5) 0.5718(5) 0.076(4) Uani 1 1 d . . .
H30 H -0.1779 0.9128 0.5713 0.091 Uiso 1 1 calc R . .
C36 C 0.1110(10) 0.4837(7) 0.4256(3) 0.083(4) Uani 1 1 d . . .
H36A H 0.0726 0.4592 0.4095 0.125 Uiso 1 1 calc GR . .
H36B H 0.1523 0.5020 0.4093 0.125 Uiso 1 1 calc GR . .
H36C H 0.0881 0.5264 0.4394 0.125 Uiso 1 1 calc GR . .
C38 C 0.4014(14) 0.474(3) 0.8330(11) 0.147(14) Uani 0.2883 1 d D U P
H38 H 0.3844 0.4250 0.8409 0.176 Uiso 0.2883 1 calc R . P
N10 N 0.4587(10) 0.510(3) 0.8472(11) 0.182(16) Uani 0.2883 1 d DG U P
C37 C 0.4643(16) 0.574(3) 0.8291(12) 0.176(17) Uani 0.2883 1 d DG U P
H37 H 0.5012 0.6124 0.8337 0.211 Uiso 0.2883 1 calc R . P
N11 N 0.4102(17) 0.577(2) 0.8036(11) 0.197(16) Uani 0.2883 1 d DG U P
C39 C 0.3713(10) 0.515(3) 0.8060(11) 0.171(15) Uani 0.2883 1 d DG U P
H39 H 0.3285 0.5023 0.7908 0.205 Uiso 0.2883 1 calc R . P
C40 C 0.434(3) 0.621(2) 0.7735(12) 0.245(16) Uani 0.5766 1 d DG U P
C41 C 0.466(3) 0.630(2) 0.7357(12) 0.262(18) Uani 0.5766 1 d DG U P
O7 O 0.322(3) 0.508(3) 0.5064(14) 0.15(2) Uani 0.2883 1 d G . P
H7 H 0.3541 0.5209 0.4865 0.184 Uiso 0.2883 1 d G . P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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_
_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
N3 Cu2 Cu2 108.8(3) . 3_565
N2 Cu2 Cu2 77.9(3) . 3_565
N2 Cu2 N3 172.7(4) . .
N5 Cu3 N4 174.5(4) . .
N6 Cu1 Cu1 108.6(3) . 3_565
N1 Cu1 Cu1 79.5(3) . 3_565
N1 Cu1 N6 171.5(5) . .
N4 N3 Cu2 121.9(5) . .
C2 N3 Cu2 130.3(7) . .
C2 N3 N4 107.7(7) . .
N3 N4 Cu3 118.6(5) . .
C4 N4 Cu3 132.2(7) . .
C4 N4 N3 109.2(7) . .
N5 N6 Cu1 120.4(5) . .
C35 N6 Cu1 130.3(7) . .
C35 N6 N5 109.1(8) . .
N2 N1 Cu1 118.4(6) . .
C24 N1 Cu1 131.8(6) . .
C24 N1 N2 108.5(8) . .
N1 N2 Cu2 118.9(6) . .
C26 N2 Cu2 131.8(6) . .
C26 N2 N1 108.6(8) . .
N6 N5 Cu3 120.8(5) . .
C21 N5 Cu3 131.3(7) . .
C21 N5 N6 107.8(7) . .
C19 N8 C20 117.5(9) . .
C18 N8 C20 117.1(9) . .
C18 N8 C19 125.4(7) . .
C28 N9 C29 126.2(6) . .
C28 N9 C25 116.6(7) . .
C29 N9 C25 117.2(8) . .
N1 C24 C25 107.6(7) . .
N1 C24 C23 123.3(8) . .
C25 C24 C23 129.1(8) . .
C33 C32 C32 118.4(12) . 3_575
C31 C32 C32 118.3(11) . 3_575
C31 C32 C33 123.2(7) . .
N3 C2 C1 122.5(8) . .
N3 C2 C3 108.0(8) . .
C3 C2 C1 129.5(7) . .
C7 N7 C3 116.0(9) . .
C6 N7 C7 125.9(8) . .
C6 N7 C3 117.7(9) . .
N6 C35 C20 107.3(8) . 7_554
N6 C35 C36 122.3(9) . .
C20 C35 C36 130.4(8) 7_554 .
N9 C28 C33 116.9(8) . .
O6 C28 N9 120.9(7) . .
O6 C28 C33 122.2(9) . .
N4 C4 C5 123.2(9) . .
N4 C4 C3 107.1(9) . .
C3 C4 C5 129.8(10) . .
O5 C29 N9 122.4(7) . .
O5 C29 C31 121.3(9) . .
N9 C29 C31 116.3(9) . .
N7 C7 C9 115.3(10) . .
O2 C7 N7 122.3(10) . .
O2 C7 C9 122.4(13) . .
N5 C21 C22 121.0(9) . .
N5 C21 C20 108.6(9) . 7_554
C20 C21 C22 130.2(9) 7_554 .
C24 C25 N9 126.1(8) . .
C24 C25 C26 107.8(6) . .
C26 C25 N9 125.9(8) . .
C32 C33 C28 118.0(9) . .
C34 C33 C32 120.8(7) . .
C34 C33 C28 121.2(8) . .
C35 C20 N8 124.1(8) 7 .
C21 C20 N8 128.7(9) 7 .
C21 C20 C35 107.1(7) 7 7
C14 C15 C10 119.4(9) . .
C16 C15 C14 121.2(8) . .
C16 C15 C10 119.4(9) . .
C8 C9 C7 118.6(11) . .
C8 C9 C10 121.8(10) . .
C10 C9 C7 119.5(11) . .
N8 C19 C14 116.9(9) . .
O3 C19 N8 122.0(9) . .
O3 C19 C14 121.1(11) . .
C32 C31 C29 118.7(8) . .
C30 C31 C32 121.6(7) . .
C30 C31 C29 119.7(10) . .
C11 C12 C13 120.3(10) . .
C14 C13 C12 120.0(10) . .
C15 C14 C19 119.7(10) . .
C13 C14 C15 120.2(8) . .
C13 C14 C19 120.1(10) . .
N2 C26 C25 107.5(7) . .
N2 C26 C27 122.0(8) . .
C25 C26 C27 130.5(8) . .
N8 C18 C16 117.8(10) . .
O4 C18 N8 121.6(9) . .
O4 C18 C16 120.6(11) . .
C15 C16 C18 118.7(10) . .
C17 C16 C15 121.3(10) . .
C17 C16 C18 119.8(11) . .
C9 C8 C17 119.1(13) . .
C33 C34 C30 121.5(9) . 3_575
C2 C3 N7 124.6(9) . .
C2 C3 C4 107.9(7) . .
C4 C3 N7 127.4(10) . .
C9 C10 C15 117.9(9) . .
C9 C10 C11 122.9(8) . .
C11 C10 C15 119.1(9) . .
O1 C6 N7 120.3(8) . .
O1 C6 C11 122.6(10) . .
N7 C6 C11 117.1(10) . .
C12 C11 C10 120.9(8) . .
C12 C11 C6 120.2(10) . .
C10 C11 C6 118.8(9) . .
C16 C17 C8 120.4(13) . .
C31 C30 C34 119.2(10) . 3_575
N10 C38 C39 108.0 . .
C38 N10 N10 130(4) . 3_665
C38 N10 C37 108.1 . .
C37 N10 N10 98(4) . 3_665
N10 C37 N11 107.87(7) . .
C37 N11 C40 108.3 . .
C39 N11 C37 108.1 . .
C39 N11 C40 133.7 . .
N11 C39 C38 108.0 . .
N11 C40 C41 151.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu2 Cu2 2.961(3) 3_565
Cu2 N3 1.845(7) .
Cu2 N2 1.843(7) .
Cu3 N4 1.873(7) .
Cu3 N5 1.864(7) .
Cu1 Cu1 2.906(4) 3_565
Cu1 N6 1.857(8) .
Cu1 N1 1.849(7) .
N3 N4 1.360(11) .
N3 C2 1.348(10) .
N4 C4 1.348(13) .
N6 N5 1.364(11) .
N6 C35 1.335(11) .
N1 N2 1.392(8) .
N1 C24 1.345(12) .
N2 C26 1.338(12) .
N5 C21 1.342(12) .
N8 C20 1.446(10) .
N8 C19 1.384(16) .
N8 C18 1.369(15) .
O1 C6 1.201(14) .
O5 C29 1.203(13) .
N9 C28 1.399(13) .
N9 C29 1.400(13) .
N9 C25 1.429(8) .
O6 C28 1.200(12) .
O4 C18 1.212(15) .
O3 C19 1.212(14) .
C24 C25 1.384(13) .
C24 C23 1.471(13) .
C32 C32 1.421(13) 3_575
C32 C33 1.420(14) .
C32 C31 1.413(15) .
C2 C1 1.469(13) .
C2 C3 1.368(14) .
N7 C7 1.414(18) .
N7 C3 1.440(10) .
N7 C6 1.398(14) .
O2 C7 1.205(16) .
C35 C20 1.390(15) 7_554
C35 C36 1.497(15) .
C28 C33 1.494(10) .
C4 C5 1.500(16) .
C4 C3 1.369(14) .
C29 C31 1.499(10) .
C7 C9 1.507(13) .
C22 C21 1.503(14) .
C21 C20 1.360(13) 7_554
C25 C26 1.395(13) .
C33 C34 1.343(15) .
C20 C35 1.390(15) 7
C20 C21 1.360(13) 7
C15 C14 1.407(15) .
C15 C16 1.406(17) .
C15 C10 1.422(10) .
C9 C8 1.38(2) .
C9 C10 1.394(16) .
C19 C14 1.494(12) .
C27 C26 1.496(12) .
C31 C30 1.361(15) .
C12 C13 1.411(13) .
C12 C11 1.370(15) .
C13 C14 1.396(17) .
C18 C16 1.501(14) .
C16 C17 1.343(19) .
C8 C17 1.415(17) .
C34 C30 1.402(12) 3_575
C10 C11 1.413(15) .
C6 C11 1.479(11) .
C30 C34 1.402(12) 3_575
C38 N10 1.274(5) .
C38 C39 1.276(5) .
N10 N10 1.47(3) 3_665
N10 C37 1.275(4) .
C37 N11 1.276(5) .
N11 C39 1.275(5) .
N11 C40 1.337(5) .
C40 C41 1.401(5) .
