#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/27/4512726.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_4512726
loop_
_publ_author_name
'Deng, Mingli'
'Yang, Pan'
'Liu, Xiaofeng'
'Xia, Bing'
'Chen, Zhenxia'
'Ling, Yun'
'Weng, Linhong'
'Zhou, Yaming'
'Sun, Jinyu'
_publ_section_title
;
 End-End Connection Pattern of Trinuclear-Triangular Copper Cluster for
 Construction of Two Metal--Organic Frameworks: Syntheses, Structures,
 Magnetic and Gas Adsorption Properties
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1526
_journal_paper_doi               10.1021/acs.cgd.5b00018
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C39 H61 Cu4.5 N11 O21'
_chemical_formula_weight         1305.91
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   22.741(2)
_cell_length_b                   22.741(2)
_cell_length_c                   30.380(3)
_cell_measurement_reflns_used    9245
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.4
_cell_measurement_theta_min      2.17
_cell_volume                     13606(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1337
_diffrn_reflns_av_unetI/netI     0.0860
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            85202
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.149
_diffrn_reflns_theta_min         1.034
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.956
_exptl_crystal_description       block
_exptl_crystal_F_000             4023
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.231
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.276
_refine_ls_abs_structure_details
;
 Flack x determined using 4739 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.488(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         16284
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.1025
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1716P)²+68.0038P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2798
_refine_ls_wR_factor_ref         0.3073
_reflns_Friedel_coverage         0.850
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                12583
_reflns_number_total             16284
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            MAC-8.cif
_cod_data_source_block           MAC-8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '173 (2)' was changed to '173(2)'
- the value was reformatted.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4512725--4512726.cif.
;
_cod_original_cell_volume        13606(3)
_cod_original_formula_sum        'C39 H61 Cu4.50 N11 O21'
_cod_database_code               4512726
#BEGIN Tags that were not found in dictionaries:
_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_min   0.796
_shelx_estimated_absorpt_t_max   0.845
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'-x, -x+y, -z+2/3'
'x-y, -y, -z+1/3'
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
Cu3 Cu 0.8263(6) 0.2940(4) 0.1194(4) 0.0268(19) Uani 0.75(9) 1 d . . P A 1
Cu3' Cu 0.8287(14) 0.2895(17) 0.136(4) 0.052(15) Uani 0.25(9) 1 d . . P A 2
Cu1 Cu 0.81998(9) 0.43126(9) 0.13015(6) 0.0306(4) Uani 1 1 d . . . . .
Cu2 Cu 0.67635(8) 0.27839(8) 0.13264(5) 0.0267(4) Uani 1 1 d . . . . .
Cu4 Cu 1.10599(8) 0.51049(9) 0.17683(5) 0.0295(4) Uani 1 1 d . . . . .
Cu5 Cu 0.63663(12) 0.0000 0.1667 0.0387(6) Uani 1 2 d S T P . .
N1 N 0.7308(6) 0.4254(6) 0.1293(4) 0.028(3) Uani 1 1 d . . . . .
N2 N 0.6733(6) 0.3649(6) 0.1318(4) 0.028(3) Uani 1 1 d . . . . .
N3 N 0.6444(7) 0.4433(6) 0.1377(4) 0.032(3) Uani 1 1 d . . . . .
N4 N 0.6853(5) 0.1954(6) 0.1342(4) 0.026(2) Uani 1 1 d . . . . .
N5 N 0.7492(7) 0.2033(6) 0.1327(5) 0.038(3) Uani 1 1 d . . . . .
N6 N 0.6782(7) 0.0975(6) 0.1483(5) 0.037(3) Uani 1 1 d . . . . .
N7 N 0.9108(6) 0.3772(6) 0.1363(5) 0.035(3) Uani 1 1 d . . . . .
N8 N 0.9084(6) 0.4358(5) 0.1366(4) 0.029(3) Uani 1 1 d . . . . .
N9 N 1.0110(5) 0.4617(6) 0.1569(4) 0.028(2) Uani 1 1 d . . . . .
O1 O 0.7755(4) 0.3335(4) 0.1498(3) 0.028(2) Uani 1 1 d . . . . .
H1 H 0.7795 0.3321 0.1783 0.043 Uiso 1 1 d R U . A .
O2 O 0.8588(6) 0.5136(6) 0.0950(4) 0.042(3) Uani 1 1 d . . . . .
O3 O 0.8573(11) 0.4580(8) 0.0362(5) 0.093(6) Uani 1 1 d . . . . .
O4 O 0.9767(8) 0.6827(15) -0.1098(6) 0.137(11) Uani 1 1 d . . . . .
O5 O 0.9713(10) 0.5856(18) -0.1002(5) 0.125(12) Uani 1 1 d . . . . .
O6 O 0.5954(5) 0.2328(5) 0.0959(3) 0.032(2) Uani 1 1 d . . . . .
O7 O 0.6680(6) 0.2605(8) 0.0411(4) 0.068(4) Uani 1 1 d . . . . .
O8 O 0.4767(5) 0.1308(5) -0.1241(3) 0.036(2) Uani 1 1 d . . . . .
O9 O 0.5781(7) 0.1490(7) -0.1040(4) 0.051(3) Uani 1 1 d . . . . .
C1 C 0.7599(9) 0.5481(8) 0.1323(7) 0.052(5) Uani 1 1 d . . . . .
H1A H 0.8016 0.5594 0.1470 0.078 Uiso 1 1 calc R U . . .
H1B H 0.7386 0.5700 0.1469 0.078 Uiso 1 1 calc R U . . .
H1C H 0.7692 0.5630 0.1023 0.078 Uiso 1 1 calc R U . . .
C2 C 0.7134(8) 0.4726(8) 0.1335(5) 0.036(4) Uani 1 1 d . . . . .
C3 C 0.6216(6) 0.3772(7) 0.1356(4) 0.025(3) Uani 1 1 d . . . . .
C4 C 0.5465(8) 0.3217(9) 0.1407(7) 0.050(4) Uani 1 1 d . . . . .
H4A H 0.5231 0.3389 0.1580 0.075 Uiso 1 1 calc R U . . .
H4B H 0.5439 0.2829 0.1552 0.075 Uiso 1 1 calc R U . . .
H4C H 0.5258 0.3086 0.1122 0.075 Uiso 1 1 calc R U . . .
C5 C 0.5688(9) 0.1020(8) 0.1537(10) 0.072(7) Uani 1 1 d . . . . .
H5A H 0.5588 0.1367 0.1622 0.108 Uiso 1 1 calc R U . . .
H5B H 0.5553 0.0688 0.1767 0.108 Uiso 1 1 calc R U . . .
H5C H 0.5443 0.0804 0.1272 0.108 Uiso 1 1 calc R U . . .
C6 C 0.6430(8) 0.1329(8) 0.1456(5) 0.041(4) Uani 1 1 d . . . . .
C7 C 0.7419(7) 0.1416(8) 0.1411(5) 0.032(3) Uani 1 1 d . . . . .
C8 C 0.7978(10) 0.1267(9) 0.1421(6) 0.049(4) Uani 1 1 d . . . . .
H8A H 0.7877 0.0914 0.1632 0.074 Uiso 1 1 calc R U . . .
H8B H 0.8391 0.1669 0.1503 0.074 Uiso 1 1 calc R U . . .
H8C H 0.8030 0.1120 0.1135 0.074 Uiso 1 1 calc R U . . .
C9 C 0.9967(9) 0.3433(9) 0.1556(7) 0.048(4) Uani 1 1 d . . . . .
H9A H 0.9583 0.2981 0.1567 0.072 Uiso 1 1 calc R U . . .
H9B H 1.0216 0.3531 0.1827 0.072 Uiso 1 1 calc R U . . .
H9C H 1.0256 0.3467 0.1315 0.072 Uiso 1 1 calc R U . . .
C10 C 0.9723(8) 0.3936(8) 0.1491(5) 0.036(4) Uani 1 1 d . . . . .
C11 C 0.9692(7) 0.4848(7) 0.1479(4) 0.025(3) Uani 1 1 d . . . . .
C12 C 0.9902(9) 0.5586(8) 0.1516(6) 0.043(4) Uani 1 1 d . . . . .
H12A H 0.9519 0.5628 0.1604 0.065 Uiso 1 1 calc R U . . .
H12B H 1.0066 0.5803 0.1236 0.065 Uiso 1 1 calc R U . . .
H12C H 1.0255 0.5799 0.1732 0.065 Uiso 1 1 calc R U . . .
C13 C 0.8709(10) 0.5099(9) 0.0549(6) 0.048(4) Uani 1 1 d . . . . .
C14 C 0.9019(11) 0.5754(10) 0.0298(6) 0.054(5) Uani 1 1 d . . . . .
C15 C 0.9161(14) 0.6352(10) 0.0503(7) 0.075(7) Uani 1 1 d . . . . .
H15 H 0.9079 0.6354 0.0803 0.090 Uiso 1 1 calc R U . . .
C16 C 0.943(2) 0.6956(14) 0.0261(12) 0.122(13) Uani 1 1 d . . . . .
H16 H 0.9491 0.7352 0.0393 0.146 Uiso 1 1 calc R U . . .
C17 C 0.9604(14) 0.6959(15) -0.0184(9) 0.091(9) Uani 1 1 d . . . . .
H17 H 0.9800 0.7358 -0.0347 0.109 Uiso 1 1 calc R U . . .
C18 C 0.9477(10) 0.6353(13) -0.0373(7) 0.063(6) Uani 1 1 d . . . . .
C19 C 0.9198(9) 0.5772(11) -0.0148(6) 0.054(5) Uani 1 1 d . . . . .
H19 H 0.9119 0.5375 -0.0286 0.065 Uiso 1 1 calc R U . . .
C20 C 0.9644(11) 0.628(2) -0.0873(8) 0.106(14) Uani 1 1 d . . . . .
C21 C 0.6090(8) 0.2350(8) 0.0548(5) 0.036(4) Uani 1 1 d . . . . .
C22 C 0.5492(8) 0.2041(8) 0.0227(5) 0.041(4) Uani 1 1 d . . . . .
C23 C 0.4868(9) 0.1907(12) 0.0353(6) 0.059(5) Uani 1 1 d . . . . .
H23 H 0.4801 0.2010 0.0639 0.071 Uiso 1 1 calc R U . . .
C24 C 0.4325(11) 0.1616(13) 0.0060(6) 0.067(5) Uani 1 1 d . . . . .
H24 H 0.3888 0.1500 0.0148 0.080 Uiso 1 1 calc R U . . .
C25 C 0.4465(10) 0.1505(12) -0.0376(6) 0.061(6) Uani 1 1 d . . . . .
H25 H 0.4119 0.1339 -0.0584 0.074 Uiso 1 1 calc R U . . .
C26 C 0.5102(8) 0.1636(8) -0.0500(5) 0.039(4) Uani 1 1 d . . . . .
C27 C 0.5619(8) 0.1930(8) -0.0200(5) 0.037(4) Uani 1 1 d . . . . .
H27 H 0.6060 0.2055 -0.0285 0.044 Uiso 1 1 calc R U . . .
C28 C 0.5242(9) 0.1471(7) -0.0956(5) 0.037(3) Uani 1 1 d . . . . .
C29 C 1.0532(8) 0.4989(10) 0.2579(5) 0.043(4) Uani 1 1 d . . . . .
C30 C 1.0258(11) 0.5192(10) 0.2973(5) 0.053(5) Uani 1 1 d . . . . .
C31 C 1.0234(16) 0.5772(12) 0.2956(8) 0.088(9) Uani 1 1 d . . . . .
H31 H 1.0369 0.6033 0.2701 0.106 Uiso 1 1 calc R U . . .
C32 C 1.0000 0.5991(15) 0.3333 0.086(12) Uani 1 2 d S T P . .
H32 H 1.0000 0.6400 0.3333 0.103 Uiso 1 2 calc R U P . .
C33 C 1.0000 0.4760(12) 0.3333 0.046(6) Uani 1 2 d S T P . .
H33 H 1.0000 0.4351 0.3333 0.056 Uiso 1 2 calc R U P . .
C34 C 0.5983(19) 0.2698(17) 0.2195(10) 0.17(2) Uani 1 1 d D . . . .
H34 H 0.5980 0.3093 0.2119 0.200 Uiso 1 1 calc R U . . .
C35 C 0.542(3) 0.1578(17) 0.2633(12) 0.18(2) Uani 1 1 d D . . . .
H35A H 0.5769 0.1510 0.2508 0.266 Uiso 1 1 calc R U . . .
H35B H 0.4989 0.1258 0.2507 0.266 Uiso 1 1 calc R U . . .
H35C H 0.5404 0.1511 0.2945 0.266 Uiso 1 1 calc R U . . .
C36 C 0.508(2) 0.245(2) 0.2727(10) 0.142(16) Uani 1 1 d D . . . .
H36A H 0.5183 0.2894 0.2621 0.214 Uiso 1 1 d R U . . .
H36B H 0.5107 0.2462 0.3042 0.214 Uiso 1 1 d R U . . .
H36C H 0.4624 0.2124 0.2638 0.214 Uiso 1 1 d R U . . .
C37 C 0.801(2) 0.487(3) 0.2371(15) 0.19(2) Uani 1 1 d D . . . .
H37A H 0.7891 0.5178 0.2245 0.282 Uiso 1 1 d R U . . .
H37B H 0.8277 0.5063 0.2633 0.282 Uiso 1 1 d R U . . .
H37C H 0.7609 0.4451 0.2445 0.282 Uiso 1 1 d R U . . .
C38 C 0.8684(15) 0.3378(16) 0.2419(9) 0.125(13) Uani 1 1 d D U . . .
H38 H 0.9137 0.3693 0.2476 0.150 Uiso 1 1 calc R U . . .
C39 C 0.899(3) 0.248(4) 0.2539(19) 0.39(6) Uani 1 1 d D U . . .
H39A H 0.8806 0.2011 0.2456 0.582 Uiso 1 1 d R U . . .
H39B H 0.9118 0.2532 0.2845 0.582 Uiso 1 1 d R U . . .
H39C H 0.9385 0.2757 0.2363 0.582 Uiso 1 1 d R U . . .
C40 C 0.7773(19) 0.2133(18) 0.2399(12) 0.21(3) Uani 1 1 d D U . . .
H40A H 0.7477 0.2271 0.2530 0.315 Uiso 1 1 calc R U . . .
H40B H 0.7712 0.1730 0.2543 0.315 Uiso 1 1 calc R U . . .
H40C H 0.7668 0.2041 0.2092 0.315 Uiso 1 1 calc R U . . .
N10 N 0.5564(10) 0.2266(11) 0.2539(6) 0.092(7) Uani 1 1 d D . . . .
N11 N 0.8472(17) 0.2671(14) 0.2449(10) 0.159(14) Uani 1 1 d D U . . .
O10 O 1.0800(5) 0.5460(6) 0.2280(3) 0.045(3) Uani 1 1 d . . . . .
O11 O 1.0472(7) 0.4423(7) 0.2554(4) 0.056(3) Uani 1 1 d . . . . .
O12 O 0.6333(8) 0.2531(7) 0.2010(4) 0.061(4) Uani 1 1 d D . . . .
O13 O 0.8398(8) 0.4758(7) 0.2036(4) 0.067(4) Uani 1 1 d D . . . .
H13 H 0.8458 0.4396 0.2059 0.100 Uiso 1 1 d R U . . .
O14 O 0.8001(6) 0.3270(6) 0.0576(4) 0.050(3) Uani 1 1 d . . . . .
O15 O 0.8757(6) 0.2573(6) 0.0869(4) 0.050(3) Uani 1 1 d . . . . .
O16 O 0.8304(12) 0.3585(12) 0.2324(6) 0.106(6) Uani 1 1 d D U . . .
O17 O 0.781(2) 0.328(4) 0.3480(9) 0.43(5) Uani 1 1 d . U . . .
O18 O 0.368(3) 0.218(4) 0.3539(17) 0.34(3) Uani 1 1 d . U . . .
O19 O 0.409(2) 0.289(2) 0.320(2) 0.28(3) Uani 1 1 d . U . . .
O20 O 0.951(3) 0.806(3) 0.8956(17) 0.31(3) Uani 1 1 d . U . . .
O21 O 0.423(3) 0.0058(17) 0.329(2) 0.45(5) Uani 1 1 d . U . . .
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'
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
O15 Cu3 N5 93.2(6) . .
O15 Cu3 N7 92.7(7) . .
N5 Cu3 N7 151.8(9) . .
O15 Cu3 O1 177.2(10) . .
N5 Cu3 O1 88.0(5) . .
N7 Cu3 O1 87.4(5) . .
O15 Cu3 O14 91.4(6) . .
N5 Cu3 O14 106.2(8) . .
N7 Cu3 O14 101.2(6) . .
O1 Cu3 O14 85.8(7) . .
N5 Cu3' N7 178(7) . .
N5 Cu3' O1 91.5(16) . .
N7 Cu3' O1 89.7(10) . .
N5 Cu3' O15 90(2) . .
N7 Cu3' O15 88(3) . .
O1 Cu3' O15 149(7) . .
O2 Cu1 N1 90.9(5) . .
O2 Cu1 N8 92.5(5) . .
N1 Cu1 N8 174.9(5) . .
O2 Cu1 O1 163.8(5) . .
N1 Cu1 O1 89.9(4) . .
N8 Cu1 O1 87.9(4) . .
O2 Cu1 O13 101.9(5) . .
N1 Cu1 O13 90.6(5) . .
N8 Cu1 O13 85.0(5) . .
O1 Cu1 O13 94.3(5) . .
O6 Cu2 N4 91.6(4) . .
O6 Cu2 N2 91.6(4) . .
N4 Cu2 N2 176.6(4) . .
O6 Cu2 O1 160.0(4) . .
N4 Cu2 O1 88.3(4) . .
N2 Cu2 O1 88.3(4) . .
O6 Cu2 O12 102.6(5) . .
N4 Cu2 O12 88.5(5) . .
N2 Cu2 O12 92.2(5) . .
O1 Cu2 O12 97.4(5) . .
N3 Cu4 N9 177.9(5) 6_665 .
N3 Cu4 O10 91.6(5) 6_665 .
N9 Cu4 O10 90.3(5) . .
N3 Cu4 O8 89.5(5) 6_665 4_655
N9 Cu4 O8 88.7(5) . 4_655
O10 Cu4 O8 177.8(5) . 4_655
N6 Cu5 N6 170.6(8) 6 .
N6 Cu5 O4 93.9(5) 6 4_545
N6 Cu5 O4 91.7(6) . 4_545
N6 Cu5 O4 91.7(6) 6 3_665
N6 Cu5 O4 93.9(5) . 3_665
O4 Cu5 O4 107.5(13) 4_545 3_665
N6 Cu5 O5 87.7(6) 6 3_665
N6 Cu5 O5 88.8(6) . 3_665
O4 Cu5 O5 165.4(11) 4_545 3_665
O4 Cu5 O5 58.0(10) 3_665 3_665
N6 Cu5 O5 88.8(7) 6 4_545
N6 Cu5 O5 87.7(6) . 4_545
O4 Cu5 O5 58.0(10) 4_545 4_545
O4 Cu5 O5 165.4(11) 3_665 4_545
O5 Cu5 O5 136.6(16) 3_665 4_545
N6 Cu5 C20 90.4(7) 6 4_545
N6 Cu5 C20 90.4(7) . 4_545
O4 Cu5 C20 31.7(13) 4_545 4_545
O4 Cu5 C20 139.1(13) 3_665 4_545
O5 Cu5 C20 162.9(15) 3_665 4_545
O5 Cu5 C20 26.3(12) 4_545 4_545
N6 Cu5 C20 90.4(7) 6 3_665
N6 Cu5 C20 90.4(7) . 3_665
O4 Cu5 C20 139.1(13) 4_545 3_665
O4 Cu5 C20 31.7(13) 3_665 3_665
O5 Cu5 C20 26.3(12) 3_665 3_665
O5 Cu5 C20 162.9(15) 4_545 3_665
C20 Cu5 C20 171(2) 4_545 3_665
C2 N1 N2 107.1(12) . .
C2 N1 Cu1 131.4(10) . .
N2 N1 Cu1 120.7(9) . .
N1 N2 C3 107.2(12) . .
N1 N2 Cu2 120.9(9) . .
C3 N2 Cu2 131.9(10) . .
C3 N3 C2 104.5(11) . .
C3 N3 Cu4 128.2(10) . 6_565
C2 N3 Cu4 125.8(10) . 6_565
C6 N4 N5 108.0(13) . .
C6 N4 Cu2 131.9(11) . .
N5 N4 Cu2 118.5(9) . .
C7 N5 N4 106.5(12) . .
C7 N5 Cu3' 129(2) . .
N4 N5 Cu3' 122.3(12) . .
C7 N5 Cu3 135.2(12) . .
N4 N5 Cu3 118.2(10) . .
C7 N6 C6 106.5(12) . .
C7 N6 Cu5 128.7(11) . .
C6 N6 Cu5 124.5(10) . .
C10 N7 N8 106.1(13) . .
C10 N7 Cu3' 130(2) . .
N8 N7 Cu3' 121.3(12) . .
C10 N7 Cu3 137.5(12) . .
N8 N7 Cu3 116.4(10) . .
C11 N8 N7 107.0(12) . .
C11 N8 Cu1 133.0(9) . .
N7 N8 Cu1 119.2(9) . .
C11 N9 C10 103.3(11) . .
C11 N9 Cu4 130.0(9) . .
C10 N9 Cu4 126.7(10) . .
Cu3' O1 Cu1 113(2) . .
Cu3 O1 Cu1 105.9(5) . .
Cu3' O1 Cu2 114.0(12) . .
Cu3 O1 Cu2 108.4(5) . .
Cu1 O1 Cu2 113.2(4) . .
Cu3' O1 H1 95.8 . .
Cu3 O1 H1 110.4 . .
Cu1 O1 H1 109.2 . .
Cu2 O1 H1 109.6 . .
C13 O2 Cu1 118.5(12) . .
C20 O4 Cu5 87(2) . 2_654
C20 O5 Cu5 90(2) . 2_654
C21 O6 Cu2 113.0(9) . .
C28 O8 Cu4 103.8(10) . 4_545
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 N3 110.4(13) . .
N1 C2 C1 126.9(14) . .
N3 C2 C1 122.7(14) . .
N3 C3 N2 110.7(12) . .
N3 C3 C4 124.7(13) . .
N2 C3 C4 124.3(13) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 H5A 109.5 . .
C6 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C6 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N4 C6 N6 108.7(14) . .
N4 C6 C5 127.2(15) . .
N6 C6 C5 124.1(13) . .
N6 C7 N5 110.1(13) . .
N6 C7 C8 125.1(15) . .
N5 C7 C8 124.8(14) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C10 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N7 C10 N9 111.4(13) . .
N7 C10 C9 124.4(14) . .
N9 C10 C9 124.2(14) . .
N8 C11 N9 112.1(12) . .
N8 C11 C12 125.4(13) . .
N9 C11 C12 122.5(13) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O3 C13 O2 124.3(17) . .
O3 C13 C14 119.8(17) . .
O2 C13 C14 115.9(16) . .
C15 C14 C19 118.9(17) . .
C15 C14 C13 120.7(16) . .
C19 C14 C13 120.3(18) . .
C14 C15 C16 120(2) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C15 C16 C17 119(3) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
C18 C17 C16 118(2) . .
C18 C17 H17 120.8 . .
C16 C17 H17 120.8 . .
C19 C18 C17 122(2) . .
C19 C18 C20 114(3) . .
C17 C18 C20 124(2) . .
C18 C19 C14 121(2) . .
C18 C19 H19 119.6 . .
C14 C19 H19 119.6 . .
O5 C20 O4 125(3) . .
O5 C20 C18 125(3) . .
O4 C20 C18 110(4) . .
O5 C20 Cu5 63.5(17) . 2_654
O4 C20 Cu5 61.5(15) . 2_654
C18 C20 Cu5 171(3) . 2_654
O7 C21 O6 122.0(14) . .
O7 C21 C22 120.6(13) . .
O6 C21 C22 117.4(14) . .
C23 C22 C27 121.4(15) . .
C23 C22 C21 121.0(14) . .
C27 C22 C21 117.6(15) . .
C22 C23 C24 120.5(16) . .
C22 C23 H23 119.7 . .
C24 C23 H23 119.7 . .
C23 C24 C25 117.3(18) . .
C23 C24 H24 121.4 . .
C25 C24 H24 121.4 . .
C26 C25 C24 121.5(16) . .
C26 C25 H25 119.3 . .
C24 C25 H25 119.3 . .
C27 C26 C25 118.6(15) . .
C27 C26 C28 119.7(15) . .
C25 C26 C28 121.6(14) . .
C26 C27 C22 120.4(16) . .
C26 C27 H27 119.8 . .
C22 C27 H27 119.8 . .
O9 C28 O8 123.3(14) . .
O9 C28 C26 120.6(14) . .
O8 C28 C26 116.1(15) . .
O11 C29 O10 125.6(16) . .
O11 C29 C30 121.2(16) . .
O10 C29 C30 113.1(16) . .
C31 C30 C33 120.9(18) . .
C31 C30 C29 119.3(16) . .
C33 C30 C29 119.7(18) . .
C30 C31 C32 120(2) . .
C30 C31 H31 119.8 . .
C32 C31 H31 119.8 . .
C31 C32 C31 116(3) . 5_765
C31 C32 H32 121.8 . .
C31 C32 H32 121.8 5_765 .
C30 C33 C30 121(3) . 5_765
C30 C33 H33 119.7 . .
C30 C33 H33 119.7 5_765 .
O12 C34 N10 117(3) . .
O12 C34 H34 121.5 . .
N10 C34 H34 121.5 . .
N10 C35 H35A 109.5 . .
N10 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N10 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N10 C36 H36A 109.6 . .
N10 C36 H36B 109.4 . .
H36A C36 H36B 109.5 . .
N10 C36 H36C 109.4 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O13 C37 H37A 105.6 . .
O13 C37 H37B 111.8 . .
H37A C37 H37B 109.5 . .
O13 C37 H37C 110.9 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O16 C38 N11 123(3) . .
O16 C38 H38 118.4 . .
N11 C38 H38 118.4 . .
N11 C39 H39A 107.7 . .
N11 C39 H39B 112.0 . .
H39A C39 H39B 109.5 . .
N11 C39 H39C 108.7 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N11 C40 H40A 109.5 . .
N11 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
N11 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C34 N10 C35 127(3) . .
C34 N10 C36 115(2) . .
C35 N10 C36 116(2) . .
C38 N11 C40 124(3) . .
C38 N11 C39 118(4) . .
C40 N11 C39 118(3) . .
C29 O10 Cu4 109.0(11) . .
C34 O12 Cu2 129.4(17) . .
C37 O13 Cu1 137(2) . .
C37 O13 H13 118.9 . .
Cu1 O13 H13 76.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu3 O15 1.968(14) .
Cu3 N5 1.969(14) .
Cu3 N7 1.974(16) .
Cu3 O1 2.006(12) .
Cu3 O14 2.211(19) .
Cu3' N5 1.89(3) .
Cu3' N7 1.93(3) .
Cu3' O1 1.96(3) .
Cu3' O15 2.15(9) .
Cu1 O2 1.942(11) .
Cu1 N1 1.966(12) .
Cu1 N8 1.972(12) .
Cu1 O1 2.019(9) .
Cu1 O13 2.397(13) .
Cu2 O6 1.951(9) .
Cu2 N4 1.999(12) .
Cu2 N2 2.003(12) .
Cu2 O1 2.026(9) .
Cu2 O12 2.244(13) .
Cu4 N3 1.958(11) 6_665
Cu4 N9 1.966(11) .
Cu4 O10 1.975(11) .
Cu4 O8 1.976(10) 4_655
Cu5 N6 2.006(12) 6
Cu5 N6 2.006(12) .
Cu5 O4 2.22(3) 4_545
Cu5 O4 2.22(3) 3_665
Cu5 O5 2.26(2) 3_665
Cu5 O5 2.26(2) 4_545
Cu5 C20 2.52(3) 4_545
Cu5 C20 2.52(3) 3_665
N1 C2 1.32(2) .
N1 N2 1.344(16) .
N2 C3 1.344(18) .
N3 C3 1.324(19) .
N3 C2 1.37(2) .
N3 Cu4 1.958(11) 6_565
N4 C6 1.303(19) .
N4 N5 1.372(18) .
N5 C7 1.35(2) .
N6 C7 1.30(2) .
N6 C6 1.39(2) .
N7 C10 1.31(2) .
N7 N8 1.360(16) .
N8 C11 1.315(18) .
N9 C11 1.326(18) .
N9 C10 1.364(19) .
O1 H1 0.8731 .
O2 C13 1.26(2) .
O3 C13 1.20(2) .
O4 C20 1.33(4) .
O4 Cu5 2.22(3) 2_654
O5 C20 1.12(5) .
O5 Cu5 2.26(2) 2_654
O6 C21 1.282(18) .
O7 C21 1.24(2) .
O8 C28 1.286(19) .
O8 Cu4 1.976(10) 4_545
O9 C28 1.23(2) .
C1 C2 1.50(2) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C3 C4 1.54(2) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C6 1.49(2) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C7 C8 1.47(2) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.51(2) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C11 C12 1.50(2) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.50(2) .
C14 C15 1.38(3) .
C14 C19 1.41(2) .
C15 C16 1.40(3) .
C15 H15 0.9300 .
C16 C17 1.41(4) .
C16 H16 0.9300 .
C17 C18 1.38(4) .
C17 H17 0.9300 .
C18 C19 1.33(3) .
C18 C20 1.59(4) .
C19 H19 0.9300 .
C20 Cu5 2.52(3) 2_654
C21 C22 1.53(2) .
C22 C23 1.35(2) .
C22 C27 1.38(2) .
C23 C24 1.39(3) .
C23 H23 0.9300 .
C24 C25 1.42(3) .
C24 H24 0.9300 .
C25 C26 1.38(3) .
C25 H25 0.9300 .
C26 C27 1.37(2) .
C26 C28 1.51(2) .
C27 H27 0.9300 .
C29 O11 1.23(2) .
C29 O10 1.30(2) .
C29 C30 1.52(2) .
C30 C31 1.35(3) .
C30 C33 1.39(2) .
C31 C32 1.45(3) .
C31 H31 0.9300 .
C32 C31 1.45(3) 5_765
C32 H32 0.9300 .
C33 C30 1.39(2) 5_765
C33 H33 0.9300 .
C34 O12 1.18(2) .
C34 N10 1.43(2) .
C34 H34 0.9300 .
C35 N10 1.46(2) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 N10 1.48(2) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 O13 1.45(2) .
C37 H37A 0.9600 .
C37 H37B 0.9601 .
C37 H37C 0.9600 .
C38 O16 1.21(2) .
C38 N11 1.43(2) .
C38 H38 0.9300 .
C39 N11 1.48(3) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 N11 1.45(2) .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
O13 H13 0.9024 .
