#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:02:38 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179610 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/74/4507432.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_4507432
loop_
_publ_author_name
'He, Qi-Ting'
'Li, Xiang-Ping'
'Chen, Lian-Fen'
'Zhang, Li'
'Wang, Wei'
'Su, Cheng-Yong'
_publ_section_title
;
 Nanosized Coordination Cages Incorporating Multiple Cu(I) Reactive Sites:
 Host--Guest Modulated Catalytic Activity
;
_journal_issue                   1
_journal_name_full               'ACS Catalysis'
_journal_page_first              1
_journal_paper_doi               10.1021/cs300640r
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C100 H80 Cu4 N20 O22'
_chemical_formula_weight         2168.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.973(5)
_cell_angle_beta                 103.729(5)
_cell_angle_gamma                109.545(5)
_cell_formula_units_Z            1
_cell_length_a                   13.373(5)
_cell_length_b                   13.767(5)
_cell_length_c                   14.926(5)
_cell_measurement_reflns_used    4668
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      62.2108
_cell_measurement_theta_min      3.6643
_cell_volume                     2338.2(15)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Gemini S Ultra'
_diffrn_measurement_method       'ω and π scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17221
_diffrn_reflns_theta_full        62.16
_diffrn_reflns_theta_max         62.16
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    1.757
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         7036
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0610P)²+6.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1656
_reflns_number_gt                4578
_reflns_number_total             7036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs300640r_si_002.cif
_cod_data_source_block           Cu2(OL)2(NO3)4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2338.2(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4507432
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.80168(4) 0.24579(4) 0.93901(4) 0.02974(14) Uani 1 1 d .
Cu2 Cu 0.68642(5) 0.17357(5) 0.68344(4) 0.04183(17) Uani 1 1 d .
N1 N 0.6433(2) 0.2928(2) 0.6614(2) 0.0373(9) Uani 1 1 d .
N2 N 0.6472(2) 0.4617(2) 0.6950(2) 0.0331(9) Uani 1 1 d .
N3 N 1.1837(2) 0.7629(2) 0.9284(2) 0.0278(8) Uani 1 1 d .
N4 N 1.1139(2) 0.7212(2) 0.7659(2) 0.0331(8) Uani 1 1 d .
N5 N 0.9618(2) 0.2802(2) 0.9524(2) 0.0307(8) Uani 1 1 d .
N6 N 1.1173(2) 0.3325(2) 0.9129(2) 0.0330(9) Uani 1 1 d .
C1 C 0.7055(3) 0.4002(3) 0.7145(3) 0.0342(10) Uani 1 1 d .
C2 C 0.5421(3) 0.2826(3) 0.5996(3) 0.0374(11) Uani 1 1 d .
C3 C 0.4490(3) 0.1900(3) 0.5240(3) 0.0453(13) Uani 1 1 d .
H3A H 0.4469 0.1193 0.5093 0.054 Uiso 1 1 calc R
C4 C 0.3617(3) 0.2076(3) 0.4728(3) 0.0447(13) Uani 1 1 d .
H4A H 0.2999 0.1478 0.4216 0.054 Uiso 1 1 calc R
C5 C 0.3626(3) 0.3115(4) 0.4951(3) 0.0469(13) Uani 1 1 d .
H5A H 0.3008 0.3195 0.4591 0.056 Uiso 1 1 calc R
C6 C 0.4534(3) 0.4053(3) 0.5700(3) 0.0432(12) Uani 1 1 d .
H6A H 0.4540 0.4754 0.5849 0.052 Uiso 1 1 calc R
C7 C 0.5420(3) 0.3876(3) 0.6204(3) 0.0326(10) Uani 1 1 d .
C8 C 0.6786(3) 0.5798(3) 0.7461(3) 0.0369(11) Uani 1 1 d .
H8A H 0.6930 0.6182 0.7012 0.044 Uiso 1 1 calc R
H8B H 0.7486 0.6103 0.8024 0.044 Uiso 1 1 calc R
C9 C 0.5900(3) 0.6017(3) 0.7817(3) 0.0401(12) Uani 1 1 d .
C10 C 0.5575(4) 0.6824(4) 0.7608(4) 0.0609(16) Uani 1 1 d .
H10A H 0.5861 0.7177 0.7211 0.073 Uiso 1 1 calc R
C11 C 0.4816(4) 0.7089(5) 0.8007(6) 0.093(2) Uani 1 1 d .
H11A H 0.4590 0.7620 0.7866 0.111 Uiso 1 1 calc R
C12 C 0.4397(5) 0.6590(5) 0.8597(5) 0.097(2) Uani 1 1 d .
H12A H 0.3890 0.6781 0.8854 0.116 Uiso 1 1 calc R
C13 C 0.4717(5) 0.5811(5) 0.8813(5) 0.083(2) Uani 1 1 d .
H13A H 0.4438 0.5477 0.9223 0.100 Uiso 1 1 calc R
C14 C 0.5472(4) 0.5514(4) 0.8413(4) 0.0569(15) Uani 1 1 d .
H14A H 0.5683 0.4975 0.8553 0.068 Uiso 1 1 calc R
C15 C 1.1054(3) 0.6882(3) 0.8422(3) 0.0282(9) Uani 1 1 d .
C16 C 1.2460(3) 0.8505(3) 0.9075(3) 0.0316(10) Uani 1 1 d .
C17 C 1.3373(3) 0.9537(3) 0.9701(3) 0.0406(11) Uani 1 1 d .
H17 H 1.3681 0.9718 1.0381 0.049 Uiso 1 1 calc R
C18 C 1.3782(3) 1.0258(3) 0.9255(4) 0.0498(13) Uani 1 1 d .
H18A H 1.4386 1.0942 0.9647 0.060 Uiso 1 1 calc R
C19 C 1.3327(4) 1.0005(4) 0.8232(3) 0.0529(13) Uani 1 1 d .
H19A H 1.3623 1.0527 0.7965 0.064 Uiso 1 1 calc R
C20 C 1.2451(3) 0.8999(3) 0.7620(3) 0.0475(12) Uani 1 1 d .
H20A H 1.2152 0.8823 0.6940 0.057 Uiso 1 1 calc R
C21 C 1.2033(3) 0.8261(3) 0.8051(3) 0.0390(11) Uani 1 1 d .
C22 C 1.0556(3) 0.6540(3) 0.6589(3) 0.0394(11) Uani 1 1 d .
H22A H 1.0364 0.6999 0.6246 0.047 Uiso 1 1 calc R
H22B H 0.9853 0.5939 0.6491 0.047 Uiso 1 1 calc R
C23 C 1.1252(3) 0.6066(4) 0.6143(3) 0.0461(13) Uani 1 1 d .
C24 C 1.1389(5) 0.5174(4) 0.6258(4) 0.0750(17) Uani 1 1 d .
H24A H 1.1029 0.4832 0.6628 0.090 Uiso 1 1 calc R
C25 C 1.2048(5) 0.4750(5) 0.5844(4) 0.0824(17) Uani 1 1 d .
H25A H 1.2174 0.4164 0.5967 0.099 Uiso 1 1 calc R
C26 C 1.2524(4) 0.5232(5) 0.5228(4) 0.0724(18) Uani 1 1 d .
H26A H 1.2945 0.4941 0.4922 0.087 Uiso 1 1 calc R
C27 C 1.2379(5) 0.6102(5) 0.5078(5) 0.0852(19) Uani 1 1 d .
H27 H 1.2719 0.6429 0.4691 0.102 Uiso 1 1 calc R
C28 C 1.1711(4) 0.6516(4) 0.5510(4) 0.0730(16) Uani 1 1 d .
H28A H 1.1571 0.7091 0.5378 0.088 Uiso 1 1 calc R
C29 C 1.0179(3) 0.3426(3) 0.9107(3) 0.0296(10) Uani 1 1 d .
C30 C 1.0285(3) 0.2281(3) 0.9866(3) 0.0350(10) Uani 1 1 d .
C31 C 1.0141(3) 0.1577(3) 1.0393(3) 0.0440(11) Uani 1 1 d .
H31A H 0.9503 0.1355 1.0570 0.053 Uiso 1 1 calc R
C32 C 1.0984(4) 0.1221(4) 1.0643(3) 0.0537(13) Uani 1 1 d .
H32A H 1.0923 0.0770 1.1014 0.064 Uiso 1 1 calc R
C33 C 1.1925(4) 0.1523(3) 1.0350(3) 0.0515(13) Uani 1 1 d .
H33A H 1.2461 0.1246 1.0512 0.062 Uiso 1 1 calc R
C34 C 1.2082(3) 0.2210(3) 0.9836(3) 0.0472(13) Uani 1 1 d .
H34A H 1.2709 0.2407 0.9642 0.057 Uiso 1 1 calc R
C35 C 1.1252(3) 0.2607(3) 0.9612(3) 0.0349(11) Uani 1 1 d .
C36 C 1.1955(3) 0.3719(3) 0.8638(3) 0.0421(12) Uani 1 1 d .
H36A H 1.2726 0.3974 0.9085 0.051 Uiso 1 1 calc R
H36B H 1.1882 0.4349 0.8502 0.051 Uiso 1 1 calc R
C37 C 1.1761(3) 0.2851(3) 0.7679(3) 0.0413(11) Uani 1 1 d .
C38 C 1.0735(4) 0.2386(4) 0.6892(4) 0.0602(15) Uani 1 1 d .
H38A H 1.0142 0.2565 0.6972 0.072 Uiso 1 1 calc R
C39 C 1.0598(5) 0.1668(6) 0.6006(4) 0.087(2) Uani 1 1 d .
H39A H 0.9918 0.1380 0.5476 0.105 Uiso 1 1 calc R
C40 C 1.1451(5) 0.1362(5) 0.5881(4) 0.087(2) Uani 1 1 d .
H40A H 1.1338 0.0853 0.5277 0.104 Uiso 1 1 calc R
C41 C 1.2482(4) 0.1817(4) 0.6661(4) 0.0707(16) Uani 1 1 d .
H41A H 1.3067 0.1621 0.6583 0.085 Uiso 1 1 calc R
C42 C 1.2622(3) 0.2551(4) 0.7535(4) 0.0506(13) Uani 1 1 d .
H42A H 1.3315 0.2863 0.8054 0.061 Uiso 1 1 calc R
C43 C 0.8258(3) 0.4453(3) 0.7750(3) 0.0304(10) Uani 1 1 d .
C44 C 0.8632(3) 0.3787(3) 0.8206(3) 0.0333(10) Uani 1 1 d .
C45 C 0.9790(3) 0.4144(3) 0.8699(3) 0.0292(10) Uani 1 1 d .
C46 C 1.0551(3) 0.5174(3) 0.8788(3) 0.0261(9) Uani 1 1 d .
H46A H 1.1313 0.5437 0.9168 0.031 Uiso 1 1 calc R
C47 C 1.0204(3) 0.5817(3) 0.8326(3) 0.0277(9) Uani 1 1 d .
C48 C 0.9041(3) 0.5438(3) 0.7793(3) 0.0315(10) Uani 1 1 d .
H48 H 0.8797 0.5854 0.7467 0.038 Uiso 1 1 calc R
O1 O 0.7877(2) 0.2823(2) 0.8178(2) 0.0389(7) Uani 1 1 d .
O11 O 0.5283(3) 0.0789(3) 0.6986(2) 0.0659(11) Uani 1 1 d D
N7 N 0.7202(3) 0.1118(3) 0.5128(3) 0.0507(10) Uani 1 1 d .
N8 N 0.7554(3) 0.0317(3) 0.7729(3) 0.0473(10) Uani 1 1 d .
N9 N 0.6195(3) 0.3038(3) 0.9137(3) 0.0462(10) Uani 1 1 d .
O2 O 0.6321(2) 0.0845(2) 0.5369(2) 0.0522(9) Uani 1 1 d .
O3 O 0.8085(3) 0.1887(3) 0.5752(3) 0.0645(11) Uani 1 1 d .
O4 O 0.7143(4) 0.0608(3) 0.4305(3) 0.0970(14) Uani 1 1 d .
O5 O 0.7258(3) 0.0673(2) 0.8408(2) 0.0607(10) Uani 1 1 d .
O6 O 0.7540(3) 0.0666(2) 0.7024(2) 0.0548(9) Uani 1 1 d .
O7 O 0.7810(3) -0.0468(3) 0.7675(3) 0.0823(12) Uani 1 1 d .
O8 O 0.6386(2) 0.2181(2) 0.9110(2) 0.0394(7) Uani 1 1 d .
O9 O 0.6988(3) 0.3969(2) 0.9505(3) 0.0601(11) Uani 1 1 d .
O10 O 0.5216(3) 0.2898(3) 0.8781(3) 0.0741(13) Uani 1 1 d .
N10 N 0.8964(3) 0.7744(3) 0.6916(3) 0.0608(13) Uani 1 1 d .
C49 C 0.9459(4) 0.8657(4) 0.7108(4) 0.0565(14) Uani 1 1 d .
C50 C 1.0120(5) 0.9847(5) 0.7382(7) 0.113(3) Uani 1 1 d .
H50A H 1.0569 1.0174 0.8077 0.170 Uiso 1 1 calc R
H50B H 0.9614 1.0190 0.7243 0.170 Uiso 1 1 calc R
H50C H 1.0611 0.9956 0.7006 0.170 Uiso 1 1 calc R
H2 H 0.514(2) 0.0033(7) 0.6977(19) 0.136 Uiso 1 1 d D
H1 H 0.4637(13) 0.044(2) 0.6357(11) 0.136 Uiso 1 1 d D
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'
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'
Cu Cu -1.9646 0.5888 '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
N5 Cu1 N3 96.44(13) . 2_767
N5 Cu1 O1 86.07(12) . .
N3 Cu1 O1 169.20(12) 2_767 .
N5 Cu1 O8 172.61(13) . .
N3 Cu1 O8 90.63(12) 2_767 .
O1 Cu1 O8 86.58(12) . .
N5 Cu1 O5 97.94(13) . .
N3 Cu1 O5 102.14(12) 2_767 .
O1 Cu1 O5 87.86(12) . .
O8 Cu1 O5 82.63(13) . .
O1 Cu2 N1 86.82(12) . .
O1 Cu2 O6 90.93(12) . .
N1 Cu2 O6 170.46(14) . .
O1 Cu2 O2 160.37(13) . .
N1 Cu2 O2 93.46(14) . .
O6 Cu2 O2 85.55(13) . .
O1 Cu2 O11 106.01(12) . .
N1 Cu2 O11 95.61(14) . .
O6 Cu2 O11 93.92(14) . .
O2 Cu2 O11 93.50(13) . .
C1 N1 C2 107.0(3) . .
C1 N1 Cu2 124.0(3) . .
C2 N1 Cu2 128.6(2) . .
C1 N2 C7 106.8(3) . .
C1 N2 C8 128.8(3) . .
C7 N2 C8 124.2(3) . .
C15 N3 C16 106.2(3) . .
C15 N3 Cu1 126.4(3) . 2_767
C16 N3 Cu1 127.2(2) . 2_767
C15 N4 C21 107.3(3) . .
C15 N4 C22 127.6(3) . .
C21 N4 C22 124.3(3) . .
C29 N5 C30 106.5(3) . .
C29 N5 Cu1 124.0(3) . .
C30 N5 Cu1 128.1(3) . .
C29 N6 C35 106.9(3) . .
C29 N6 C36 130.2(4) . .
C35 N6 C36 122.3(3) . .
N1 C1 N2 111.5(3) . .
N1 C1 C43 122.7(4) . .
N2 C1 C43 125.3(3) . .
N1 C2 C7 108.8(3) . .
N1 C2 C3 131.5(4) . .
C7 C2 C3 119.7(4) . .
C4 C3 C2 117.6(4) . .
C4 C3 H3A 121.2 . .
C2 C3 H3A 121.2 . .
C3 C4 C5 121.8(3) . .
C3 C4 H4A 119.1 . .
C5 C4 H4A 119.1 . .
C4 C5 C6 122.1(4) . .
C4 C5 H5A 118.9 . .
C6 C5 H5A 118.9 . .
C7 C6 C5 115.9(4) . .
C7 C6 H6A 122.0 . .
C5 C6 H6A 122.0 . .
C6 C7 C2 122.8(3) . .
C6 C7 N2 131.3(4) . .
C2 C7 N2 105.9(3) . .
N2 C8 C9 113.6(3) . .
N2 C8 H8A 108.8 . .
C9 C8 H8A 108.8 . .
N2 C8 H8B 108.8 . .
C9 C8 H8B 108.8 . .
H8A C8 H8B 107.7 . .
C14 C9 C10 119.5(5) . .
C14 C9 C8 121.5(4) . .
C10 C9 C8 118.8(4) . .
C11 C10 C9 118.7(6) . .
C11 C10 H10A 120.6 . .
C9 C10 H10A 120.6 . .
C12 C11 C10 121.5(7) . .
C12 C11 H11A 119.2 . .
C10 C11 H11A 119.2 . .
C11 C12 C13 120.2(6) . .
C11 C12 H12A 119.9 . .
C13 C12 H12A 119.9 . .
C12 C13 C14 119.8(6) . .
C12 C13 H13A 120.1 . .
C14 C13 H13A 120.1 . .
C9 C14 C13 120.3(5) . .
C9 C14 H14A 119.8 . .
C13 C14 H14A 119.8 . .
N3 C15 N4 112.2(3) . .
N3 C15 C47 123.3(3) . .
N4 C15 C47 124.5(3) . .
N3 C16 C21 109.0(3) . .
N3 C16 C17 131.2(4) . .
C21 C16 C17 119.7(4) . .
C18 C17 C16 116.6(4) . .
C18 C17 H17 121.7 . .
C16 C17 H17 121.7 . .
C17 C18 C19 122.7(4) . .
C17 C18 H18A 118.7 . .
C19 C18 H18A 118.7 . .
C20 C19 C18 120.9(4) . .
C20 C19 H19A 119.6 . .
C18 C19 H19A 119.6 . .
C19 C20 C21 117.4(4) . .
C19 C20 H20A 121.3 . .
C21 C20 H20A 121.3 . .
C20 C21 N4 131.9(4) . .
C20 C21 C16 122.7(3) . .
N4 C21 C16 105.3(3) . .
N4 C22 C23 113.1(3) . .
N4 C22 H22A 109.0 . .
C23 C22 H22A 109.0 . .
N4 C22 H22B 109.0 . .
C23 C22 H22B 109.0 . .
H22A C22 H22B 107.8 . .
C24 C23 C28 118.7(5) . .
C24 C23 C22 122.9(5) . .
C28 C23 C22 118.3(5) . .
C23 C24 C25 122.0(6) . .
C23 C24 H24A 119.0 . .
C25 C24 H24A 119.0 . .
C24 C25 C26 118.1(6) . .
C24 C25 H25A 120.9 . .
C26 C25 H25A 120.9 . .
C27 C26 C25 121.1(6) . .
C27 C26 H26A 119.4 . .
C25 C26 H26A 119.4 . .
C26 C27 C28 119.4(6) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
C27 C28 C23 120.4(6) . .
C27 C28 H28A 119.8 . .
C23 C28 H28A 119.8 . .
N5 C29 N6 111.6(4) . .
N5 C29 C45 123.5(3) . .
N6 C29 C45 124.8(4) . .
C31 C30 C35 120.3(4) . .
C31 C30 N5 131.6(4) . .
C35 C30 N5 108.1(4) . .
C32 C31 C30 117.4(4) . .
C32 C31 H31A 121.3 . .
C30 C31 H31A 121.3 . .
C31 C32 C33 121.5(5) . .
C31 C32 H32A 119.2 . .
C33 C32 H32A 119.2 . .
C34 C33 C32 122.0(5) . .
C34 C33 H33A 119.0 . .
C32 C33 H33A 119.0 . .
C33 C34 C35 116.8(4) . .
C33 C34 H34A 121.6 . .
C35 C34 H34A 121.6 . .
N6 C35 C30 106.9(3) . .
N6 C35 C34 131.1(4) . .
C30 C35 C34 122.0(4) . .
N6 C36 C37 113.6(3) . .
N6 C36 H36A 108.8 . .
C37 C36 H36A 108.8 . .
N6 C36 H36B 108.8 . .
C37 C36 H36B 108.8 . .
H36A C36 H36B 107.7 . .
C42 C37 C38 118.3(4) . .
C42 C37 C36 121.2(3) . .
C38 C37 C36 120.4(4) . .
C39 C38 C37 120.0(5) . .
C39 C38 H38A 120.0 . .
C37 C38 H38A 120.0 . .
C38 C39 C40 121.0(5) . .
C38 C39 H39A 119.5 . .
C40 C39 H39A 119.5 . .
C39 C40 C41 119.8(5) . .
C39 C40 H40A 120.1 . .
C41 C40 H40A 120.1 . .
C42 C41 C40 118.9(6) . .
C42 C41 H41A 120.6 . .
C40 C41 H41A 120.6 . .
C41 C42 C37 122.0(4) . .
C41 C42 H42A 119.0 . .
C37 C42 H42A 119.0 . .
C48 C43 C44 119.9(3) . .
C48 C43 C1 121.6(4) . .
C44 C43 C1 118.0(3) . .
O1 C44 C45 119.9(4) . .
O1 C44 C43 120.8(3) . .
C45 C44 C43 119.3(3) . .
C46 C45 C44 119.5(4) . .
C46 C45 C29 121.4(3) . .
C44 C45 C29 119.2(3) . .
C47 C46 C45 121.8(3) . .
C47 C46 H46A 119.1 . .
C45 C46 H46A 119.1 . .
C46 C47 C48 118.8(3) . .
C46 C47 C15 119.2(3) . .
C48 C47 C15 122.0(4) . .
C43 C48 C47 120.6(4) . .
C43 C48 H48 119.7 . .
C47 C48 H48 119.7 . .
C44 O1 Cu2 115.0(2) . .
C44 O1 Cu1 120.6(2) . .
Cu2 O1 Cu1 123.37(13) . .
Cu2 O11 H2 117(2) . .
Cu2 O11 H1 112.2(14) . .
H2 O11 H1 87.4(14) . .
O4 N7 O3 122.7(4) . .
O4 N7 O2 119.4(4) . .
O3 N7 O2 117.9(4) . .
O5 N8 O7 119.8(4) . .
O5 N8 O6 123.1(4) . .
O7 N8 O6 116.9(4) . .
O10 N9 O9 121.8(4) . .
O10 N9 O8 117.9(3) . .
O9 N9 O8 120.3(3) . .
N7 O2 Cu2 105.6(2) . .
N8 O5 Cu1 123.8(3) . .
N8 O6 Cu2 123.1(3) . .
N9 O8 Cu1 114.1(2) . .
N10 C49 C50 178.6(7) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N5 1.980(3) .
Cu1 N3 1.981(3) 2_767
Cu1 O1 1.983(3) .
Cu1 O8 2.001(3) .
Cu1 O5 2.231(3) .
Cu2 O1 1.975(2) .
Cu2 N1 1.990(4) .
Cu2 O6 2.013(3) .
Cu2 O2 2.020(3) .
Cu2 O11 2.181(3) .
N1 C1 1.328(4) .
N1 C2 1.383(5) .
N2 C1 1.367(5) .
N2 C7 1.403(4) .
N2 C8 1.467(5) .
N3 C15 1.329(4) .
N3 C16 1.374(5) .
N3 Cu1 1.981(3) 2_767
N4 C15 1.346(5) .
N4 C21 1.390(4) .
N4 C22 1.476(5) .
N5 C29 1.324(5) .
N5 C30 1.405(5) .
N6 C29 1.376(5) .
N6 C35 1.382(6) .
N6 C36 1.454(6) .
C1 C43 1.463(5) .
C2 C7 1.399(6) .
C2 C3 1.406(5) .
C3 C4 1.367(6) .
C3 H3A 0.9300 .
C4 C5 1.377(7) .
C4 H4A 0.9300 .
C5 C6 1.397(5) .
C5 H5A 0.9300 .
C6 C7 1.375(6) .
C6 H6A 0.9300 .
C8 C9 1.494(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C14 1.376(7) .
C9 C10 1.400(7) .
C10 C11 1.393(8) .
C10 H10A 0.9300 .
C11 C12 1.361(11) .
C11 H11A 0.9300 .
C12 C13 1.364(10) .
C12 H12A 0.9300 .
C13 C14 1.406(8) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C15 C47 1.470(5) .
C16 C21 1.403(6) .
C16 C17 1.412(5) .
C17 C18 1.371(7) .
C17 H17 0.9300 .
C18 C19 1.402(7) .
C18 H18A 0.9300 .
C19 C20 1.370(5) .
C19 H19A 0.9300 .
C20 C21 1.374(6) .
C20 H20A 0.9300 .
C22 C23 1.487(7) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.348(8) .
C23 C28 1.405(8) .
C24 C25 1.384(9) .
C24 H24A 0.9300 .
C25 C26 1.415(9) .
C25 H25A 0.9300 .
C26 C27 1.340(9) .
C26 H26A 0.9300 .
C27 C28 1.400(9) .
C27 H27 0.9300 .
C28 H28A 0.9300 .
C29 C45 1.457(6) .
C30 C31 1.390(6) .
C30 C35 1.397(6) .
C31 C32 1.385(7) .
C31 H31A 0.9300 .
C32 C33 1.397(7) .
C32 H32A 0.9300 .
C33 C34 1.358(7) .
C33 H33A 0.9300 .
C34 C35 1.402(6) .
C34 H34A 0.9300 .
C36 C37 1.509(6) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C42 1.389(7) .
C37 C38 1.390(6) .
C38 C39 1.359(8) .
C38 H38A 0.9300 .
C39 C40 1.377(10) .
C39 H39A 0.9300 .
C40 C41 1.390(7) .
C40 H40A 0.9300 .
C41 C42 1.355(7) .
C41 H41A 0.9300 .
C42 H42A 0.9300 .
C43 C48 1.384(5) .
C43 C44 1.422(6) .
C44 O1 1.356(5) .
C44 C45 1.394(5) .
C45 C46 1.392(5) .
C46 C47 1.382(6) .
C46 H46A 0.9300 .
C47 C48 1.407(5) .
C48 H48 0.9300 .
O11 H2 0.990(9) .
O11 H1 0.981(9) .
N7 O4 1.216(5) .
N7 O3 1.231(4) .
N7 O2 1.278(5) .
N8 O5 1.220(5) .
N8 O7 1.226(5) .
N8 O6 1.264(5) .
N9 O10 1.217(5) .
N9 O9 1.232(4) .
N9 O8 1.282(5) .
N10 C49 1.126(6) .
C49 C50 1.465(8) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
