#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:52:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179940 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/35/7023590.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_7023590
loop_
_publ_author_name
'Clegg, Jack K.'
'Li, Feng'
'Jolliffe, Katrina A.'
'Lindoy, Leonard F.'
'Meehan, George V.'
'Parsons, Simon'
'Tasker, Peter A.'
'White, Fraser J.'
_publ_section_title
;
 Hierarchical assembly of discrete copper(II) metallo-structures from
 pre-assembled dinuclear (bis-β-diketonato)metallocycles and flexible
 difunctional co-ligands.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14315
_journal_page_last               14323
_journal_paper_doi               10.1039/c3dt51531a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C50 H72 Cu2 N4 O8, C10 H24 N4'
_chemical_formula_sum            'C60 H96 Cu2 N8 O8'
_chemical_formula_weight         1184.52
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                93.828(4)
_cell_angle_beta                 103.808(3)
_cell_angle_gamma                118.268(3)
_cell_formula_units_Z            1
_cell_length_a                   10.3419(7)
_cell_length_b                   10.8858(7)
_cell_length_c                   16.9362(11)
_cell_measurement_reflns_used    9754
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      37.425
_cell_measurement_theta_min      2.274
_cell_volume                     1594.32(19)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 1995)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997), WINGX-32 (Farrugia, 1999)'
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'ω + π'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            60175
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        32.500
_diffrn_reflns_theta_max         40.142
_diffrn_reflns_theta_min         2.173
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2006)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       prism
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.61
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         18307
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0563
_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)+(0.0876P)²+0.3744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1730
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11818
_reflns_number_total             18307
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3dt51531a.txt
_cod_data_source_block           sp7012
_cod_database_code               7023590
#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.
;
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_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
C1A C 0.2921(9) 0.8659(9) 0.1441(7) 0.0487(4) Uani 0.25 1 d D . P A 1
H1A1 H 0.2368 0.9071 0.1114 0.073 Uiso 0.25 1 calc R U P A 1
H1A2 H 0.3399 0.8347 0.1101 0.073 Uiso 0.25 1 calc R U P A 1
H1A3 H 0.3724 0.9380 0.1931 0.073 Uiso 0.25 1 calc R U P A 1
C2A C 0.0845(10) 0.7686(9) 0.2125(5) 0.0487(4) Uani 0.25 1 d D . P A 1
H2A1 H 0.1371 0.8016 0.2725 0.073 Uiso 0.25 1 calc R U P A 1
H2A2 H -0.0150 0.6811 0.2020 0.073 Uiso 0.25 1 calc R U P A 1
H2A3 H 0.0676 0.8424 0.1902 0.073 Uiso 0.25 1 calc R U P A 1
C3A C 0.0853(10) 0.6294(7) 0.0884(4) 0.0487(4) Uani 0.25 1 d D . P A 1
H3A1 H 0.0031 0.5425 0.0975 0.073 Uiso 0.25 1 calc R U P A 1
H3A2 H 0.1529 0.6062 0.0670 0.073 Uiso 0.25 1 calc R U P A 1
H3A3 H 0.0396 0.6694 0.0481 0.073 Uiso 0.25 1 calc R U P A 1
C1 C 0.2487(5) 0.9015(4) 0.1894(2) 0.0487(4) Uani 0.5 1 d D . P A 2
H1A H 0.3601 0.9490 0.1983 0.073 Uiso 0.5 1 calc R U P A 2
H1B H 0.2293 0.9307 0.2393 0.073 Uiso 0.5 1 calc R U P A 2
H1C H 0.2004 0.9285 0.1419 0.073 Uiso 0.5 1 calc R U P A 2
C2 C 0.0079(4) 0.6772(4) 0.1661(3) 0.0487(4) Uani 0.5 1 d D . P A 2
H2A H -0.0381 0.7181 0.1266 0.073 Uiso 0.5 1 calc R U P A 2
H2B H 0.0004 0.7009 0.2211 0.073 Uiso 0.5 1 calc R U P A 2
H2C H -0.0473 0.5733 0.1472 0.073 Uiso 0.5 1 calc R U P A 2
C3 C 0.1894(5) 0.6948(4) 0.0871(2) 0.0487(4) Uani 0.5 1 d D . P A 2
H3A H 0.2969 0.7254 0.0912 0.073 Uiso 0.5 1 calc R U P A 2
H3B H 0.1509 0.7393 0.0466 0.073 Uiso 0.5 1 calc R U P A 2
H3C H 0.1263 0.5908 0.0690 0.073 Uiso 0.5 1 calc R U P A 2
C1B C 0.3083(9) 0.8510(9) 0.1422(7) 0.0487(4) Uani 0.25 1 d D . P A 3
H1B1 H 0.3532 0.8052 0.1155 0.073 Uiso 0.25 1 calc R U P A 3
H1B2 H 0.3885 0.9259 0.1901 0.073 Uiso 0.25 1 calc R U P A 3
H1B3 H 0.2650 0.8932 0.1023 0.073 Uiso 0.25 1 calc R U P A 3
C2B C 0.0219(7) 0.6277(7) 0.1211(5) 0.0487(4) Uani 0.25 1 d D . P A 3
H2B1 H 0.0266 0.5764 0.0731 0.073 Uiso 0.25 1 calc R U P A 3
H2B2 H -0.0396 0.6722 0.1018 0.073 Uiso 0.25 1 calc R U P A 3
H2B3 H -0.0259 0.5607 0.1552 0.073 Uiso 0.25 1 calc R U P A 3
C3B C 0.1501(11) 0.8254(9) 0.2365(4) 0.0487(4) Uani 0.25 1 d D . P A 3
H3B1 H 0.0944 0.8691 0.2072 0.073 Uiso 0.25 1 calc R U P A 3
H3B2 H 0.2489 0.9001 0.2755 0.073 Uiso 0.25 1 calc R U P A 3
H3B3 H 0.0883 0.7603 0.2672 0.073 Uiso 0.25 1 calc R U P A 3
C4 C 0.18030(17) 0.73965(15) 0.17157(9) 0.0335(3) Uani 1 1 d D . . . .
C5 C 0.25517(17) 0.67724(15) 0.23320(8) 0.0326(3) Uani 1 1 d . . . . .
C6 C 0.3840(2) 0.76752(16) 0.30164(10) 0.0509(5) Uani 1 1 d . . . . .
H6 H 0.4367 0.8662 0.3009 0.061 Uiso 1 1 calc R U . B 1
C7A C 0.4768(4) 0.7120(3) 0.35379(18) 0.0258(5) Uani 0.5 1 d . . P C 2
C8 C 0.5715(3) 0.8333(2) 0.44195(14) 0.0239(4) Uani 0.5 1 d . . P C 1
C9 C 0.6347(4) 0.7848(4) 0.5057(2) 0.0201(5) Uani 0.5 1 d . . P C 1
H9 H 0.5933 0.6850 0.5015 0.024 Uiso 0.5 1 calc R U P C 1
C10 C 0.7569(3) 0.8784(2) 0.57566(14) 0.0228(4) Uani 0.5 1 d . . P C 1
C11 C 0.8173(4) 1.0257(3) 0.58153(19) 0.0422(8) Uani 0.5 1 d . . P C 1
H11 H 0.9029 1.0915 0.6277 0.051 Uiso 0.5 1 calc R U P C 1
C12 C 0.7516(5) 1.0753(3) 0.5198(2) 0.0623(14) Uani 0.5 1 d . . P C 1
H12 H 0.7895 1.1748 0.5253 0.075 Uiso 0.5 1 calc R U P C 1
C13 C 0.6316(5) 0.9810(3) 0.4502(2) 0.0543(11) Uani 0.5 1 d . . P C 1
H13 H 0.5894 1.0165 0.4078 0.065 Uiso 0.5 1 calc R U P C 1
C7 C 0.4404(3) 0.7265(3) 0.36906(17) 0.0214(4) Uani 0.5 1 d . . P C 1
C8A C 0.6259(3) 0.8162(3) 0.41891(16) 0.0273(4) Uani 0.5 1 d . . P C 2
C9A C 0.6664(5) 0.7754(4) 0.4932(2) 0.0244(6) Uani 0.5 1 d . . P C 2
H9A H 0.5974 0.6849 0.5017 0.029 Uiso 0.5 1 calc R U P C 2
C10A C 0.8061(3) 0.8649(3) 0.55520(17) 0.0266(4) Uani 0.5 1 d . . P C 2
C11A C 0.9074(4) 0.9975(3) 0.54132(18) 0.0361(6) Uani 0.5 1 d . . P C 2
H11A H 1.0031 1.0599 0.5828 0.043 Uiso 0.5 1 calc R U P C 2
C12A C 0.8684(4) 1.0384(3) 0.4671(2) 0.0402(7) Uani 0.5 1 d . . P C 2
H12A H 0.9388 1.1278 0.4581 0.048 Uiso 0.5 1 calc R U P C 2
C13A C 0.7281(4) 0.9501(3) 0.40637(18) 0.0346(6) Uani 0.5 1 d . . P C 2
H13A H 0.7013 0.9798 0.3566 0.041 Uiso 0.5 1 calc R U P C 2
C14 C 0.82736(18) 0.81585(14) 0.63860(8) 0.0353(3) Uani 1 1 d . . . . .
C15 C 0.9645(2) 0.90376(15) 0.70277(10) 0.0428(4) Uani 1 1 d . . . . .
H15 H 1.0276 0.9986 0.6975 0.051 Uiso 1 1 calc R U . . .
C16 C 1.01513(15) 0.86135(13) 0.77438(8) 0.0265(2) Uani 1 1 d . . . . .
C17 C 1.16275(17) 0.96825(15) 0.84474(9) 0.0364(3) Uani 1 1 d . . . . .
C18 C 1.2566(3) 0.8990(3) 0.87291(17) 0.0669(7) Uani 1 1 d . . . D 1
H18A H 1.2987 0.8856 0.8291 0.100 Uiso 1 1 calc R U . D 1
H18B H 1.1909 0.8062 0.8844 0.100 Uiso 1 1 calc R U . D 1
H18C H 1.3415 0.9602 0.9236 0.100 Uiso 1 1 calc R U . D 1
C19 C 1.1092(3) 0.9965(3) 0.91920(15) 0.0754(8) Uani 1 1 d . . . E 1
H19A H 1.0646 0.9096 0.9410 0.113 Uiso 1 1 calc R U . E 1
H19B H 1.0315 1.0242 0.9002 0.113 Uiso 1 1 calc R U . E 1
H19C H 1.1980 1.0735 0.9631 0.113 Uiso 1 1 calc R U . E 1
C20 C 1.2545(3) 1.1111(3) 0.82377(18) 0.0866(11) Uani 1 1 d . . . F 1
H20A H 1.3414 1.1758 0.8728 0.130 Uiso 1 1 calc R U . F 1
H20B H 1.1881 1.1516 0.8065 0.130 Uiso 1 1 calc R U . F 1
H20C H 1.2936 1.0985 0.7784 0.130 Uiso 1 1 calc R U . F 1
C21 C 0.4573(2) 0.5082(2) 0.16622(12) 0.0474(4) Uani 1 1 d . . . . .
H21A H 0.5096 0.6045 0.2019 0.057 Uiso 1 1 calc R U . . .
H21B H 0.3669 0.4966 0.1227 0.057 Uiso 1 1 calc R U . . .
C22 C 0.5680(2) 0.4966(2) 0.12500(12) 0.0474(4) Uani 1 1 d . . . . .
H22A H 0.5958 0.5672 0.0891 0.057 Uiso 1 1 calc R U . . .
H22B H 0.6637 0.5188 0.1683 0.057 Uiso 1 1 calc R U . . .
C23 C 0.4538(2) 0.2491(2) 0.12716(11) 0.0458(4) Uani 1 1 d . . . . .
H23A H 0.5465 0.2668 0.1713 0.055 Uiso 1 1 calc R U . . .
H23B H 0.4057 0.1521 0.0931 0.055 Uiso 1 1 calc R U . . .
C24 C 0.3405(2) 0.2583(2) 0.16650(11) 0.0452(4) Uani 1 1 d . . . . .
H24A H 0.2453 0.2345 0.1221 0.054 Uiso 1 1 calc R U . . .
H24B H 0.3124 0.1871 0.2020 0.054 Uiso 1 1 calc R U . . .
C25 C 0.6058(2) 0.3426(3) 0.03660(12) 0.0503(4) Uani 1 1 d . . . . .
H25A H 0.6345 0.4128 0.0013 0.075 Uiso 1 1 calc R U . . .
H25B H 0.5564 0.2464 0.0027 0.075 Uiso 1 1 calc R U . . .
H25C H 0.6984 0.3613 0.0801 0.075 Uiso 1 1 calc R U . . .
C26 C 0.7740(5) 0.5863(5) 0.4220(3) 0.0444(8) Uani 0.5 1 d D . P G 1
H26A H 0.8115 0.5980 0.4831 0.053 Uiso 0.5 1 calc R U P G 1
H26B H 0.7594 0.6676 0.4103 0.053 Uiso 0.5 1 calc R U P G 1
C27 C 0.8913(4) 0.5840(4) 0.3831(3) 0.0401(6) Uani 0.5 1 d . . P G 1
H27A H 0.8546 0.5750 0.3223 0.048 Uiso 0.5 1 calc R U P G 1
H27B H 0.9908 0.6747 0.4062 0.048 Uiso 0.5 1 calc R U P G 1
C28 C 0.7799(3) 0.3263(2) 0.36376(14) 0.0609(6) Uani 0.5 1 d D . P G 1
H28A H 0.8000 0.2493 0.3789 0.073 Uiso 0.5 1 calc R U P G 1
H28B H 0.7431 0.3113 0.3024 0.073 Uiso 0.5 1 calc R U P G 1
C29 C 0.6540(4) 0.3359(4) 0.4075(2) 0.0408(7) Uani 0.5 1 d D . P G 1
H29A H 0.5542 0.2450 0.3871 0.049 Uiso 0.5 1 calc R U P G 1
H29B H 0.6938 0.3496 0.4686 0.049 Uiso 0.5 1 calc R U P G 1
C30 C 1.0238(4) 0.4615(5) 0.3610(2) 0.0461(8) Uani 0.5 1 d . . P G 1
H30A H 0.9801 0.4418 0.3004 0.069 Uiso 0.5 1 calc R U P G 1
H30B H 1.0453 0.3865 0.3767 0.069 Uiso 0.5 1 calc R U P G 1
H30C H 1.1198 0.5540 0.3796 0.069 Uiso 0.5 1 calc R U P G 1
N3 N 0.6298(3) 0.4542(3) 0.38757(17) 0.0355(5) Uani 0.5 1 d D . P G 1
H2N H 0.5534(15) 0.4520(14) 0.4047(18) 0.053 Uiso 0.5 1 d D U P H 1
N4 N 0.9139(3) 0.4647(3) 0.40005(15) 0.0313(4) Uani 0.5 1 d . . P G 1
C27A C 0.7799(3) 0.3263(2) 0.36376(14) 0.0609(6) Uani 0.5 1 d D . P I 2
H27C H 0.7526 0.2391 0.3253 0.073 Uiso 0.5 1 calc R U P I 2
H27D H 0.8095 0.3123 0.4210 0.073 Uiso 0.5 1 calc R U P I 2
C30A C 0.5370(5) 0.2035(4) 0.3622(3) 0.0513(8) Uani 0.5 1 d . . P I 2
H30D H 0.4472 0.2134 0.3611 0.077 Uiso 0.5 1 calc R U P I 2
H30E H 0.5731 0.1814 0.4154 0.077 Uiso 0.5 1 calc R U P I 2
H30F H 0.5080 0.1262 0.3165 0.077 Uiso 0.5 1 calc R U P I 2
N3A N 0.9683(5) 0.5779(4) 0.4117(3) 0.0541(8) Uani 0.5 1 d D . P I 2
H3N H 1.0454(17) 0.6586(10) 0.4067(19) 0.081 Uiso 0.5 1 d D U P J 2
N4A N 0.6586(3) 0.3352(3) 0.35301(16) 0.0363(5) Uani 0.5 1 d D . P I 2
C28A C 0.7002(4) 0.4568(4) 0.4170(2) 0.0441(8) Uani 0.5 1 d D . P I 2
H28C H 0.7298 0.4376 0.4729 0.053 Uiso 0.5 1 calc R U P I 2
H28D H 0.6099 0.4692 0.4117 0.053 Uiso 0.5 1 calc R U P I 2
C26A C 0.9268(5) 0.4542(5) 0.3512(3) 0.0490(8) Uani 0.5 1 d D . P I 2
H26C H 1.0125 0.4340 0.3607 0.059 Uiso 0.5 1 calc R U P I 2
H26D H 0.9031 0.4705 0.2940 0.059 Uiso 0.5 1 calc R U P I 2
C29A C 0.8315(6) 0.5903(5) 0.4082(4) 0.0577(12) Uani 0.5 1 d D . P I 2
H29C H 0.7976 0.6138 0.3544 0.069 Uiso 0.5 1 calc R U P I 2
H29D H 0.8600 0.6698 0.4532 0.069 Uiso 0.5 1 calc R U P I 2
N1 N 0.40398(16) 0.40065(17) 0.21697(8) 0.0395(3) Uani 1 1 d D . . . .
H1N H 0.484(2) 0.409(3) 0.2537(13) 0.059 Uiso 1 1 d D U . . .
N2 N 0.49863(17) 0.35356(18) 0.07492(8) 0.0406(3) Uani 1 1 d . . . . .
O1 O 0.19256(13) 0.54234(11) 0.21611(6) 0.0351(2) Uani 1 1 d . . . . .
O2 O 0.41677(16) 0.58961(12) 0.36313(8) 0.0550(4) Uani 1 1 d . . . . .
O3 O 0.73327(11) 0.68685(10) 0.63566(6) 0.02798(18) Uani 1 1 d . . . . .
O4 O 0.94460(12) 0.73837(11) 0.78873(6) 0.0339(2) Uani 1 1 d . . . . .
Cu1 Cu 0.24673(2) 0.42403(2) 0.28179(2) 0.03110(6) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
Cu Cu 0.3201 1.2651 '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
C4 C1A H1A1 109.5 . .
C4 C1A H1A2 109.5 . .
H1A1 C1A H1A2 109.5 . .
C4 C1A H1A3 109.5 . .
H1A1 C1A H1A3 109.5 . .
H1A2 C1A H1A3 109.5 . .
C4 C2A H2A1 109.5 . .
C4 C2A H2A2 109.5 . .
H2A1 C2A H2A2 109.5 . .
C4 C2A H2A3 109.5 . .
H2A1 C2A H2A3 109.5 . .
H2A2 C2A H2A3 109.5 . .
C4 C3A H3A1 109.5 . .
C4 C3A H3A2 109.5 . .
H3A1 C3A H3A2 109.5 . .
C4 C3A H3A3 109.5 . .
H3A1 C3A H3A3 109.5 . .
H3A2 C3A H3A3 109.5 . .
C4 C1 H1A 109.5 . .
C4 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C4 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C4 C2 H2A 109.5 . .
C4 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C4 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C3 H3A 109.5 . .
C4 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C4 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C4 C1B H1B1 109.5 . .
C4 C1B H1B2 109.5 . .
H1B1 C1B H1B2 109.5 . .
C4 C1B H1B3 109.5 . .
H1B1 C1B H1B3 109.5 . .
H1B2 C1B H1B3 109.5 . .
C4 C2B H2B1 109.5 . .
C4 C2B H2B2 109.5 . .
H2B1 C2B H2B2 109.5 . .
C4 C2B H2B3 109.5 . .
H2B1 C2B H2B3 109.5 . .
H2B2 C2B H2B3 109.5 . .
C4 C3B H3B1 109.5 . .
C4 C3B H3B2 109.5 . .
H3B1 C3B H3B2 109.5 . .
C4 C3B H3B3 109.5 . .
H3B1 C3B H3B3 109.5 . .
H3B2 C3B H3B3 109.5 . .
C2A C4 C1A 114.5(5) . .
C2B C4 C1B 128.5(5) . .
C3 C4 C1 108.2(2) . .
C2A C4 C5 104.5(3) . .
C2B C4 C5 110.6(3) . .
C1A C4 C5 114.9(3) . .
C3 C4 C5 106.68(16) . .
C1B C4 C5 106.8(3) . .
C1 C4 C5 117.76(17) . .
C2A C4 C3A 112.9(5) . .
C1A C4 C3A 101.5(6) . .
C5 C4 C3A 108.8(3) . .
C3 C4 C2 108.8(2) . .
C1 C4 C2 104.7(2) . .
C5 C4 C2 110.50(16) . .
C2B C4 C3B 102.7(5) . .
C1B C4 C3B 106.3(5) . .
C5 C4 C3B 97.4(3) . .
O1 C5 C6 124.65(12) . .
O1 C5 C4 115.14(12) . .
C6 C5 C4 120.20(13) . .
C7 C6 C5 125.70(17) . .
C5 C6 C7A 120.94(17) . .
C7 C6 H6 117.1 . .
C5 C6 H6 117.1 . .
O2 C7A C8A 115.9(2) . .
O2 C7A C6 121.4(3) . .
C8A C7A C6 118.9(2) . .
C9 C8 C13 118.3(2) . .
C9 C8 C7 118.8(2) . .
C13 C8 C7 122.9(2) . .
C8 C9 C10 121.9(3) . .
C8 C9 H9 119.0 . .
C10 C9 H9 119.0 . .
C9 C10 C11 118.7(2) . .
C9 C10 C14 118.0(2) . .
C11 C10 C14 123.1(2) . .
C12 C11 C10 120.0(2) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C13 C12 C11 120.6(3) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 C8 120.5(2) . .
C12 C13 H13 119.7 . .
C8 C13 H13 119.7 . .
C6 C7 O2 120.8(2) . .
C6 C7 C8 121.3(2) . .
O2 C7 C8 114.6(2) . .
C9A C8A C13A 119.3(3) . .
C9A C8A C7A 118.3(3) . .
C13A C8A C7A 122.3(2) . .
C10A C9A C8A 121.4(3) . .
C10A C9A H9A 119.3 . .
C8A C9A H9A 119.3 . .
C9A C10A C11A 118.5(3) . .
C9A C10A C14 116.1(2) . .
C11A C10A C14 125.0(2) . .
C12A C11A C10A 120.5(3) . .
C12A C11A H11A 119.8 . .
C10A C11A H11A 119.8 . .
C13A C12A C11A 120.7(3) . .
C13A C12A H12A 119.6 . .
C11A C12A H12A 119.6 . .
C12A C13A C8A 119.6(2) . .
C12A C13A H13A 120.2 . .
C8A C13A H13A 120.2 . .
O3 C14 C15 125.34(12) . .
O3 C14 C10 111.91(14) . .
C15 C14 C10 121.07(14) . .
O3 C14 C10A 115.05(13) . .
C15 C14 C10A 117.84(15) . .
C14 C15 C16 124.32(13) . .
C14 C15 H15 117.8 . .
C16 C15 H15 117.8 . .
O4 C16 C15 124.56(12) . .
O4 C16 C17 114.55(11) . .
C15 C16 C17 120.84(12) . .
C18 C17 C20 113.1(2) . .
C18 C17 C16 109.10(13) . .
C20 C17 C16 114.16(13) . .
C18 C17 C19 106.91(19) . .
C20 C17 C19 106.8(2) . .
C16 C17 C19 106.30(15) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N1 C21 C22 112.46(17) . .
N1 C21 H21A 109.1 . .
C22 C21 H21A 109.1 . .
N1 C21 H21B 109.1 . .
C22 C21 H21B 109.1 . .
H21A C21 H21B 107.8 . .
N2 C22 C21 111.12(15) . .
N2 C22 H22A 109.4 . .
C21 C22 H22A 109.4 . .
N2 C22 H22B 109.4 . .
C21 C22 H22B 109.4 . .
H22A C22 H22B 108.0 . .
N2 C23 C24 110.57(16) . .
N2 C23 H23A 109.5 . .
C24 C23 H23A 109.5 . .
N2 C23 H23B 109.5 . .
C24 C23 H23B 109.5 . .
H23A C23 H23B 108.1 . .
N1 C24 C23 112.29(15) . .
N1 C24 H24A 109.1 . .
C23 C24 H24A 109.1 . .
N1 C24 H24B 109.1 . .
C23 C24 H24B 109.1 . .
H24A C24 H24B 107.9 . .
N2 C25 H25A 109.5 . .
N2 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N2 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N3 C26 C27 108.9(3) . .
N3 C26 H26A 109.9 . .
C27 C26 H26A 109.9 . .
N3 C26 H26B 109.9 . .
C27 C26 H26B 109.9 . .
H26A C26 H26B 108.3 . .
N4 C27 C26 110.4(3) . .
N4 C27 H27A 109.6 . .
C26 C27 H27A 109.6 . .
N4 C27 H27B 109.6 . .
C26 C27 H27B 109.6 . .
H27A C27 H27B 108.1 . .
N4 C28 C29 101.1(2) . .
N4 C28 H28A 111.6 . .
C29 C28 H28A 111.6 . .
N4 C28 H28B 111.6 . .
C29 C28 H28B 111.6 . .
H28A C28 H28B 109.4 . .
N3 C29 C28 111.2(2) . .
N3 C29 H29A 109.4 . .
C28 C29 H29A 109.4 . .
N3 C29 H29B 109.4 . .
C28 C29 H29B 109.4 . .
H29A C29 H29B 108.0 . .
N4 C30 H30A 109.5 . .
N4 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N4 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C26 N3 C29 108.7(3) . .
C26 N3 H2N 113.3(12) . .
C29 N3 H2N 111.2(11) . .
C28 N4 C30 102.4(3) . .
C28 N4 C27 114.7(2) . .
C30 N4 C27 110.0(3) . .
N4A C30A H30D 109.5 . .
N4A C30A H30E 109.5 . .
H30D C30A H30E 109.5 . .
N4A C30A H30F 109.5 . .
H30D C30A H30F 109.5 . .
H30E C30A H30F 109.5 . .
C26A N3A C29A 110.2(4) . .
C26A N3A H3N 113.3(12) . .
C29A N3A H3N 111.5(12) . .
C30A N4A C28A 111.9(3) . .
N4A C28A C29A 110.5(4) . .
N4A C28A H28C 109.5 . .
C29A C28A H28C 109.5 . .
N4A C28A H28D 109.5 . .
C29A C28A H28D 109.5 . .
H28C C28A H28D 108.1 . .
N3A C26A H26C 110.5 . .
N3A C26A H26D 110.5 . .
H26C C26A H26D 108.7 . .
N3A C29A C28A 112.8(4) . .
N3A C29A H29C 109.0 . .
C28A C29A H29C 109.0 . .
N3A C29A H29D 109.0 . .
C28A C29A H29D 109.0 . .
H29C C29A H29D 107.8 . .
C24 N1 C21 109.39(14) . .
C24 N1 Cu1 115.14(10) . .
C21 N1 Cu1 112.19(12) . .
C24 N1 H1N 100.9(18) . .
C21 N1 H1N 108.7(19) . .
Cu1 N1 H1N 109.8(18) . .
C25 N2 C23 110.15(16) . .
C25 N2 C22 110.84(15) . .
C23 N2 C22 109.47(14) . .
C5 O1 Cu1 127.26(9) . .
C7A O2 Cu1 126.33(15) . .
C7 O2 Cu1 124.91(14) . .
C14 O3 Cu1 126.49(8) . 2_666
C16 O4 Cu1 127.49(8) . 2_666
O4 Cu1 O2 170.22(7) 2_666 .
O4 Cu1 O3 91.76(4) 2_666 2_666
O2 Cu1 O3 86.48(4) . 2_666
O4 Cu1 O1 87.19(4) 2_666 .
O2 Cu1 O1 91.89(5) . .
O3 Cu1 O1 164.22(5) 2_666 .
O4 Cu1 N1 97.06(5) 2_666 .
O2 Cu1 N1 92.70(7) . .
O3 Cu1 N1 96.39(5) 2_666 .
O1 Cu1 N1 99.36(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C4 1.510(6) .
C1A H1A1 0.9800 .
C1A H1A2 0.9800 .
C1A H1A3 0.9800 .
C2A C4 1.468(6) .
C2A H2A1 0.9800 .
C2A H2A2 0.9800 .
C2A H2A3 0.9800 .
C3A C4 1.544(6) .
C3A H3A1 0.9800 .
C3A H3A2 0.9800 .
C3A H3A3 0.9800 .
C1 C4 1.531(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C4 1.554(4) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.519(4) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C1B C4 1.531(6) .
C1B H1B1 0.9800 .
C1B H1B2 0.9800 .
C1B H1B3 0.9800 .
C2B C4 1.483(6) .
C2B H2B1 0.9800 .
C2B H2B2 0.9800 .
C2B H2B3 0.9800 .
C3B C4 1.575(6) .
C3B H3B1 0.9800 .
C3B H3B2 0.9800 .
C3B H3B3 0.9800 .
C4 C5 1.5355(18) .
C5 O1 1.2699(17) .
C5 C6 1.398(2) .
C6 C7 1.357(3) .
C6 C7A 1.510(3) .
C6 H6 0.9500 .
C7A O2 1.216(3) .
C7A C8A 1.498(4) .
C8 C9 1.392(4) .
C8 C13 1.405(3) .
C8 C7 1.493(3) .
C9 C10 1.394(4) .
C9 H9 0.9500 .
C10 C11 1.405(3) .
C10 C14 1.525(3) .
C11 C12 1.389(4) .
C11 H11 0.9500 .
C12 C13 1.384(4) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C7 O2 1.383(3) .
C8A C9A 1.398(5) .
C8A C13A 1.406(4) .
C9A C10A 1.394(5) .
C9A H9A 0.9500 .
C10A C11A 1.403(4) .
C10A C14 1.547(3) .
C11A C12A 1.393(4) .
C11A H11A 0.9500 .
C12A C13A 1.387(4) .
C12A H12A 0.9500 .
C13A H13A 0.9500 .
C14 O3 1.2627(16) .
C14 C15 1.3957(19) .
C15 C16 1.3997(18) .
C15 H15 0.9500 .
C16 O4 1.2595(16) .
C16 C17 1.5390(18) .
C17 C18 1.502(2) .
C17 C20 1.510(3) .
C17 C19 1.560(3) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 N1 1.471(2) .
C21 C22 1.523(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 N2 1.461(3) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 N2 1.456(2) .
C23 C24 1.517(3) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 N1 1.468(3) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 N2 1.456(3) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 N3 1.440(5) .
C26 C27 1.521(6) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 N4 1.459(4) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 N4 1.435(3) .
C28 C29 1.683(4) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 N3 1.470(4) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 N4 1.457(4) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
N3 H2N 0.895(9) .
C30A N4A 1.441(5) .
C30A H30D 0.9800 .
C30A H30E 0.9800 .
C30A H30F 0.9800 .
N3A C26A 1.451(5) .
N3A C29A 1.471(7) .
N3A H3N 0.891(10) .
N4A C28A 1.470(4) .
C28A C29A 1.496(7) .
C28A H28C 0.9900 .
C28A H28D 0.9900 .
C26A H26C 0.9900 .
C26A H26D 0.9900 .
C29A H29C 0.9900 .
C29A H29D 0.9900 .
N1 Cu1 2.2630(16) .
N1 H1N 0.871(10) .
O1 Cu1 1.9461(10) .
O2 Cu1 1.9362(11) .
O3 Cu1 1.9437(9) 2_666
O4 Cu1 1.9349(10) 2_666
Cu1 O4 1.9349(10) 2_666
Cu1 O3 1.9437(9) 2_666
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
N1 H1N N3 0.871(10) 2.273(16) 3.067(3) 151(2)
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_4
C2A C4 C5 O1 100.7(4) .
C2B C4 C5 O1 18.6(4) .
C1A C4 C5 O1 -133.1(5) .
C3 C4 C5 O1 -59.2(2) .
C1B C4 C5 O1 -125.3(5) .
C1 C4 C5 O1 179.0(2) .
C3A C4 C5 O1 -20.2(4) .
C2 C4 C5 O1 58.9(2) .
C3B C4 C5 O1 125.2(4) .
C2A C4 C5 C6 -80.0(4) .
C2B C4 C5 C6 -162.1(4) .
C1A C4 C5 C6 46.2(6) .
C3 C4 C5 C6 120.1(2) .
C1B C4 C5 C6 54.0(5) .
C1 C4 C5 C6 -1.7(3) .
C3A C4 C5 C6 159.1(4) .
C2 C4 C5 C6 -121.9(2) .
C3B C4 C5 C6 -55.6(4) .
O1 C5 C6 C7 -15.6(4) .
C4 C5 C6 C7 165.2(2) .
O1 C5 C6 C7A 10.5(3) .
C4 C5 C6 C7A -168.6(2) .
C7 C6 C7A O2 78.2(5) .
C5 C6 C7A O2 -31.2(4) .
C7 C6 C7A C8A -79.1(5) .
C5 C6 C7A C8A 171.6(2) .
C13 C8 C9 C10 -1.6(5) .
C7 C8 C9 C10 -179.8(3) .
C8 C9 C10 C11 0.1(5) .
C8 C9 C10 C14 -174.8(3) .
C9 C10 C11 C12 2.2(6) .
C14 C10 C11 C12 176.9(4) .
C10 C11 C12 C13 -3.1(8) .
C11 C12 C13 C8 1.5(8) .
C9 C8 C13 C12 0.8(7) .
C7 C8 C13 C12 179.0(4) .
C5 C6 C7 O2 26.5(4) .
C7A C6 C7 O2 -58.7(4) .
C5 C6 C7 C8 -175.1(3) .
C7A C6 C7 C8 99.7(6) .
C9 C8 C7 C6 -173.7(3) .
C13 C8 C7 C6 8.1(5) .
C9 C8 C7 O2 -14.0(4) .
C13 C8 C7 O2 167.8(4) .
O2 C7A C8A C9A -14.3(5) .
C6 C7A C8A C9A 144.2(3) .
O2 C7A C8A C13A 163.1(3) .
C6 C7A C8A C13A -38.5(5) .
C13A C8A C9A C10A 0.1(5) .
C7A C8A C9A C10A 177.6(3) .
C8A C9A C10A C11A -0.6(5) .
C8A C9A C10A C14 172.2(3) .
C9A C10A C11A C12A 0.0(5) .
C14 C10A C11A C12A -172.1(3) .
C10A C11A C12A C13A 1.1(6) .
C11A C12A C13A C8A -1.7(6) .
C9A C8A C13A C12A 1.1(5) .
C7A C8A C13A C12A -176.3(3) .
C9 C10 C14 O3 -24.3(3) .
C11 C10 C14 O3 161.0(3) .
C9 C10 C14 C15 169.7(3) .
C11 C10 C14 C15 -4.9(4) .
C9 C10 C14 C10A 78.2(3) .
C11 C10 C14 C10A -96.5(4) .
C9A C10A C14 O3 15.5(4) .
C11A C10A C14 O3 -172.2(3) .
C9A C10A C14 C15 -178.8(3) .
C11A C10A C14 C15 -6.5(4) .
C9A C10A C14 C10 -74.4(4) .
C11A C10A C14 C10 97.9(4) .
O3 C14 C15 C16 -1.6(3) .
C10 C14 C15 C16 162.4(2) .
C10A C14 C15 C16 -165.7(2) .
C14 C15 C16 O4 1.3(3) .
C14 C15 C16 C17 -175.99(18) .
O4 C16 C17 C18 46.9(2) .
C15 C16 C17 C18 -135.5(2) .
O4 C16 C17 C20 174.5(2) .
C15 C16 C17 C20 -7.9(3) .
O4 C16 C17 C19 -68.0(2) .
C15 C16 C17 C19 109.6(2) .
N1 C21 C22 N2 55.9(2) .
N2 C23 C24 N1 -58.36(19) .
N3 C26 C27 N4 -59.6(4) .
N4 C28 C29 N3 58.9(3) .
C27 C26 N3 C29 60.9(4) .
C28 C29 N3 C26 -62.6(3) .
C29 C28 N4 C30 -178.1(2) .
C29 C28 N4 C27 -59.0(3) .
C26 C27 N4 C28 64.0(4) .
C26 C27 N4 C30 178.7(3) .
C30A N4A C28A C29A 177.3(3) .
C26A N3A C29A C28A 53.6(6) .
N4A C28A C29A N3A -56.6(5) .
C23 C24 N1 C21 54.40(19) .
C23 C24 N1 Cu1 -178.20(11) .
C22 C21 N1 C24 -53.1(2) .
C22 C21 N1 Cu1 177.86(12) .
C24 C23 N2 C25 -179.27(16) .
C24 C23 N2 C22 58.61(19) .
C21 C22 N2 C25 -179.23(15) .
C21 C22 N2 C23 -57.5(2) .
C6 C5 O1 Cu1 4.3(3) .
C4 C5 O1 Cu1 -176.43(10) .
C8A C7A O2 C7 96.3(5) .
C6 C7A O2 C7 -61.6(5) .
C8A C7A O2 Cu1 -168.0(2) .
C6 C7A O2 Cu1 34.1(4) .
C6 C7 O2 C7A 76.5(5) .
C8 C7 O2 C7A -83.3(5) .
C6 C7 O2 Cu1 -25.6(4) .
C8 C7 O2 Cu1 174.55(18) .
C15 C14 O3 Cu1 -0.3(3) 2_666
C10 C14 O3 Cu1 -165.58(15) 2_666
C10A C14 O3 Cu1 164.12(16) 2_666
C15 C16 O4 Cu1 0.8(2) 2_666
C17 C16 O4 Cu1 178.30(10) 2_666
