#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:56:23 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180281 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/67/7116746.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_7116746
loop_
_publ_author_name
'Valentina Brega'
'Matthias Zeller'
'Yufan He'
'H. Peter Lu'
'Jeremy K. Klosterman'
_publ_section_title
;
 Multi-responsive metal-organic lantern cages in solution
;
_journal_name_full               Chem.Commun.
_journal_page_first              5077
_journal_paper_doi               10.1039/C5cc00698H
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety
'C137.18 H142.36 Cu4 N4 O24, 1.82(C4 H9 N O), 6.07(C H4 O), 2.14(H2 O)'
_chemical_formula_sum            'C150.55 H187.34 Cu4 N5.82 O34.04'
_chemical_formula_weight         2877.26
_chemical_name_common            Decyloxycage
_chemical_name_systematic        'Cage 2'
_chemical_properties_physical    Efflorescent
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-12-09 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.078(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.2648(11)
_cell_length_b                   27.0741(17)
_cell_length_c                   16.6959(9)
_cell_measurement_reflns_used    9439
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.9402
_cell_measurement_theta_min      5.5409
_cell_volume                     7754.4(8)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2014)'
_computing_data_collection       'Apex2 v2014.1-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_structure_refinement
;  
SHELXL-2013 (Sheldrick, 2013), 
SHELXLE Rev645 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker AXS Prospector CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34555
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.882
_diffrn_reflns_theta_min         5.156
_diffrn_source                   'I-mu-S microsource X-ray tube'
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.6379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2014.1-0 (Bruker, 2014)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       block
_exptl_crystal_F_000             3039.3
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DMA/MeOH'
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1267
_refine_ls_number_reflns         13282
_refine_ls_number_restraints     971
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0744P)²+9.3369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1459
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11546
_reflns_number_total             13282
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc00698h2-6.cif
_cod_data_source_block           Prosp14mz029_0m
_cod_database_code               7116746
#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   0.785
_shelx_estimated_absorpt_t_max   0.839
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.14494(14) 0.53020(9) 0.42676(15) 0.0268(5) Uani 1 1 d . . . . .
C2 C 0.10087(14) 0.48245(9) 0.40732(16) 0.0287(5) Uani 1 1 d . . . . .
C3 C 0.02425(16) 0.48084(11) 0.4064(2) 0.0418(7) Uani 1 1 d . . . . .
H3 H -0.0005 0.5102 0.4151 0.050 Uiso 1 1 calc R U . . .
C4 C -0.01556(19) 0.43662(12) 0.3928(3) 0.0641(11) Uani 1 1 d . . . . .
H4 H -0.0671 0.4353 0.3943 0.077 Uiso 1 1 calc R U . . .
C5 C 0.01942(18) 0.39404(12) 0.3770(3) 0.0601(10) Uani 1 1 d . . . . .
H5 H -0.0087 0.3638 0.3663 0.072 Uiso 1 1 calc R U . . .
C6 C 0.09593(16) 0.39534(10) 0.3766(2) 0.0397(7) Uani 1 1 d . . . . .
C7 C 0.13661(15) 0.43981(9) 0.39347(17) 0.0299(5) Uani 1 1 d . . . . .
H7 H 0.1892 0.4409 0.3955 0.036 Uiso 1 1 calc R U . . .
C8 C 0.13276(16) 0.35078(11) 0.3637(2) 0.0433(7) Uani 1 1 d . . . . .
C9 C 0.16153(17) 0.31229(11) 0.3551(2) 0.0442(7) Uani 1 1 d . . . . .
C10 C 0.19738(17) 0.26602(10) 0.3501(2) 0.0414(7) Uani 1 1 d . . . . .
C14 C 0.31228(15) 0.21820(10) 0.3625(2) 0.0370(6) Uani 1 1 d . . . . .
C15 C 0.27771(16) 0.26440(10) 0.3631(2) 0.0390(6) Uani 1 1 d . . . . .
C16 C 0.39480(16) 0.21564(10) 0.3793(2) 0.0369(6) Uani 1 1 d . . . . .
C17 C 0.46368(16) 0.21617(10) 0.3964(2) 0.0369(6) Uani 1 1 d . . . . .
C18 C 0.54685(15) 0.21681(10) 0.41629(19) 0.0338(6) Uani 1 1 d . . . . .
C19 C 0.58601(16) 0.17530(10) 0.4017(2) 0.0386(6) Uani 1 1 d . . . . .
H19 H 0.5577 0.1460 0.3796 0.046 Uiso 1 1 calc R U . . .
C20 C 0.66596(16) 0.17663(10) 0.4194(2) 0.0384(6) Uani 1 1 d . . . . .
H20 H 0.6919 0.1484 0.4083 0.046 Uiso 1 1 calc R U . . .
C21 C 0.70802(15) 0.21876(10) 0.45310(18) 0.0334(6) Uani 1 1 d . . . . .
H21 H 0.7628 0.2194 0.4655 0.040 Uiso 1 1 calc R U . . .
C22 C 0.66982(15) 0.26042(10) 0.46889(18) 0.0316(6) Uani 1 1 d . . . . .
C23 C 0.58965(15) 0.25920(10) 0.45047(18) 0.0322(6) Uani 1 1 d . . . . .
H23 H 0.5637 0.2875 0.4612 0.039 Uiso 1 1 calc R U . . .
C24 C 0.71448(14) 0.30710(10) 0.50221(18) 0.0330(6) Uani 1 1 d . . . . .
C11 C 0.1516(10) 0.2252(4) 0.3292(11) 0.035(3) Uani 0.634(5) 1 d D U P A 1
H11 H 0.0968 0.2277 0.3158 0.041 Uiso 0.634(5) 1 calc R U P A 1
C12 C 0.1858(6) 0.1801(4) 0.3276(8) 0.033(2) Uani 0.634(5) 1 d D U P A 1
C13 C 0.2658(6) 0.1775(5) 0.3423(10) 0.031(3) Uani 0.634(5) 1 d D U P A 1
H13 H 0.2884 0.1465 0.3380 0.037 Uiso 0.634(5) 1 calc R U P A 1
O3 O 0.1472(4) 0.1354(3) 0.3121(5) 0.0410(16) Uani 0.634(5) 1 d D . P A 1
C25 C 0.0667(3) 0.13595(17) 0.3070(4) 0.0451(14) Uani 0.634(5) 1 d D U P A 1
H25A H 0.0347 0.1549 0.2564 0.054 Uiso 0.634(5) 1 calc R U P A 1
H25B H 0.0618 0.1515 0.3586 0.054 Uiso 0.634(5) 1 calc R U P A 1
C26 C 0.0400(3) 0.08272(16) 0.3001(3) 0.0416(12) Uani 0.634(5) 1 d D U P A 1
H26A H 0.0547 0.0660 0.2550 0.050 Uiso 0.634(5) 1 calc R U P A 1
H26B H -0.0175 0.0818 0.2829 0.050 Uiso 0.634(5) 1 calc R U P A 1
C27 C 0.0752(4) 0.0548(2) 0.3831(5) 0.0485(17) Uani 0.634(5) 1 d D U P A 1
H27A H 0.0585 0.0709 0.4273 0.058 Uiso 0.634(5) 1 calc R U P A 1
H27B H 0.1327 0.0573 0.4015 0.058 Uiso 0.634(5) 1 calc R U P A 1
C28 C 0.0525(3) 0.0005(2) 0.3777(5) 0.0513(14) Uani 0.634(5) 1 d D U P A 1
H28A H 0.0686 -0.0153 0.3329 0.062 Uiso 0.634(5) 1 calc R U P A 1
H28B H 0.0822 -0.0155 0.4326 0.062 Uiso 0.634(5) 1 calc R U P A 1
C29 C -0.0326(5) -0.0095(4) 0.3586(8) 0.050(2) Uani 0.634(5) 1 d D U P A 1
H29A H -0.0616 0.0007 0.2991 0.060 Uiso 0.634(5) 1 calc R U P A 1
H29B H -0.0512 0.0112 0.3966 0.060 Uiso 0.634(5) 1 calc R U P A 1
C30 C -0.0519(5) -0.0636(4) 0.3696(8) 0.049(2) Uani 0.634(5) 1 d D U P A 1
H30A H -0.0313 -0.0840 0.3328 0.059 Uiso 0.634(5) 1 calc R U P A 1
H30B H -0.0231 -0.0732 0.4293 0.059 Uiso 0.634(5) 1 calc R U P A 1
C31 C -0.1369(6) -0.0770(3) 0.3496(6) 0.0506(18) Uani 0.634(5) 1 d D U P A 1
H31A H -0.1653 -0.0712 0.2882 0.061 Uiso 0.634(5) 1 calc R U P A 1
H31B H -0.1595 -0.0549 0.3822 0.061 Uiso 0.634(5) 1 calc R U P A 1
C32 C -0.1498(4) -0.1305(2) 0.3705(5) 0.0541(15) Uani 0.634(5) 1 d D U P A 1
H32A H -0.1306 -0.1526 0.3348 0.065 Uiso 0.634(5) 1 calc R U P A 1
H32B H -0.1182 -0.1370 0.4309 0.065 Uiso 0.634(5) 1 calc R U P A 1
C33 C -0.2345(4) -0.1437(2) 0.3568(5) 0.0620(17) Uani 0.634(5) 1 d D U P A 1
H33A H -0.2387 -0.1800 0.3611 0.074 Uiso 0.634(5) 1 calc R U P A 1
H33B H -0.2671 -0.1339 0.2982 0.074 Uiso 0.634(5) 1 calc R U P A 1
C34 C -0.2672(5) -0.1191(3) 0.4203(6) 0.067(2) Uani 0.634(5) 1 d D U P A 1
H34A H -0.2671 -0.0831 0.4135 0.101 Uiso 0.634(5) 1 calc R U P A 1
H34B H -0.2347 -0.1279 0.4786 0.101 Uiso 0.634(5) 1 calc R U P A 1
H34C H -0.3207 -0.1305 0.4093 0.101 Uiso 0.634(5) 1 calc R U P A 1
C11B C 0.1559(17) 0.2173(7) 0.348(2) 0.037(5) Uani 0.366(5) 1 d D U P A 2
H11B H 0.1030 0.2176 0.3445 0.045 Uiso 0.366(5) 1 calc R U P A 2
C12B C 0.1926(10) 0.1729(6) 0.3505(15) 0.035(4) Uani 0.366(5) 1 d D U P A 2
C13B C 0.2719(11) 0.1706(10) 0.3619(19) 0.033(5) Uani 0.366(5) 1 d D U P A 2
H13B H 0.2988 0.1399 0.3690 0.040 Uiso 0.366(5) 1 calc R U P A 2
O3B O 0.1565(6) 0.1279(5) 0.3446(9) 0.044(3) Uani 0.366(5) 1 d D . P A 2
C25B C 0.0865(5) 0.1276(3) 0.3662(7) 0.0382(19) Uani 0.366(5) 1 d D U P A 2
H25C H 0.0426 0.1418 0.3188 0.046 Uiso 0.366(5) 1 calc R U P A 2
H25D H 0.0942 0.1478 0.4179 0.046 Uiso 0.366(5) 1 calc R U P A 2
C26B C 0.0686(7) 0.0744(3) 0.3823(7) 0.036(2) Uani 0.366(5) 1 d D U P A 2
H26C H 0.0248 0.0745 0.4046 0.043 Uiso 0.366(5) 1 calc R U P A 2
H26D H 0.1146 0.0605 0.4273 0.043 Uiso 0.366(5) 1 calc R U P A 2
C27B C 0.0474(4) 0.0405(2) 0.3051(5) 0.0341(18) Uani 0.366(5) 1 d D U P A 2
H27C H 0.0917 0.0392 0.2838 0.041 Uiso 0.366(5) 1 calc R U P A 2
H27D H 0.0022 0.0546 0.2593 0.041 Uiso 0.366(5) 1 calc R U P A 2
C28B C 0.0275(5) -0.0120(3) 0.3236(6) 0.0367(18) Uani 0.366(5) 1 d D U P A 2
H28C H 0.0250 -0.0335 0.2747 0.044 Uiso 0.366(5) 1 calc R U P A 2
H28D H 0.0696 -0.0246 0.3744 0.044 Uiso 0.366(5) 1 calc R U P A 2
C29B C -0.0486(8) -0.0151(7) 0.3390(13) 0.043(4) Uani 0.366(5) 1 d D U P A 2
H29C H -0.0899 -0.0004 0.2896 0.052 Uiso 0.366(5) 1 calc R U P A 2
H29D H -0.0448 0.0049 0.3899 0.052 Uiso 0.366(5) 1 calc R U P A 2
C30B C -0.0725(9) -0.0680(7) 0.3525(14) 0.054(4) Uani 0.366(5) 1 d D U P A 2
H30C H -0.0776 -0.0880 0.3013 0.065 Uiso 0.366(5) 1 calc R U P A 2
H30D H -0.0313 -0.0830 0.4016 0.065 Uiso 0.366(5) 1 calc R U P A 2
C31B C -0.1491(10) -0.0685(6) 0.3690(15) 0.074(5) Uani 0.366(5) 1 d D U P A 2
H31C H -0.1428 -0.0488 0.4208 0.089 Uiso 0.366(5) 1 calc R U P A 2
H31D H -0.1891 -0.0520 0.3206 0.089 Uiso 0.366(5) 1 calc R U P A 2
C32B C -0.1788(10) -0.1193(6) 0.3805(15) 0.105(5) Uani 0.366(5) 1 d D U P A 2
H32C H -0.1405 -0.1350 0.4312 0.126 Uiso 0.366(5) 1 calc R U P A 2
H32D H -0.1818 -0.1398 0.3303 0.126 Uiso 0.366(5) 1 calc R U P A 2
C33B C -0.2582(13) -0.1198(9) 0.391(2) 0.140(8) Uani 0.366(5) 1 d D U P A 2
H33C H -0.2581 -0.0940 0.4332 0.168 Uiso 0.366(5) 1 calc R U P A 2
H33D H -0.2976 -0.1101 0.3360 0.168 Uiso 0.366(5) 1 calc R U P A 2
C34B C -0.2840(14) -0.1663(9) 0.4184(18) 0.187(10) Uani 0.366(5) 1 d D U P A 2
H34D H -0.3377 -0.1627 0.4174 0.281 Uiso 0.366(5) 1 calc R U P A 2
H34E H -0.2499 -0.1744 0.4765 0.281 Uiso 0.366(5) 1 calc R U P A 2
H34F H -0.2817 -0.1930 0.3796 0.281 Uiso 0.366(5) 1 calc R U P A 2
C35 C 0.19038(15) 0.61872(9) 0.30078(18) 0.0311(6) Uani 1 1 d . . . . .
C36 C 0.17043(14) 0.61667(9) 0.20607(17) 0.0303(5) Uani 1 1 d . . . . .
C37 C 0.11122(16) 0.64589(10) 0.15196(19) 0.0347(6) Uani 1 1 d . . . . .
H37 H 0.0837 0.6682 0.1752 0.042 Uiso 1 1 calc R U . . .
C38 C 0.09226(17) 0.64261(11) 0.06425(19) 0.0398(6) Uani 1 1 d . . . . .
H38 H 0.0524 0.6630 0.0278 0.048 Uiso 1 1 calc R U . . .
C39 C 0.13125(16) 0.60965(11) 0.02951(18) 0.0376(6) Uani 1 1 d . . . . .
H39 H 0.1178 0.6074 -0.0306 0.045 Uiso 1 1 calc R U . . .
C40 C 0.19062(16) 0.57954(10) 0.08316(18) 0.0335(6) Uani 1 1 d . . . . .
C41 C 0.21012(15) 0.58372(9) 0.17097(18) 0.0311(6) Uani 1 1 d . . . . .
H41 H 0.2509 0.5640 0.2076 0.037 Uiso 1 1 calc R U . . .
C42 C 0.23201(16) 0.54604(11) 0.04736(18) 0.0367(6) Uani 1 1 d . . . . .
C43 C 0.26747(16) 0.51986(11) 0.01540(18) 0.0374(6) Uani 1 1 d . . . . .
C44 C 0.31321(16) 0.49110(10) -0.02184(18) 0.0340(6) Uani 1 1 d . . . . .
C45 C 0.28586(15) 0.48167(10) -0.10952(17) 0.0324(6) Uani 1 1 d . . . . .
H45 H 0.2354 0.4927 -0.1438 0.039 Uiso 1 1 calc R U . . .
C46 C 0.33170(15) 0.45649(10) -0.14655(17) 0.0324(6) Uani 1 1 d . . . . .
C47 C 0.40521(15) 0.43947(10) -0.09530(18) 0.0330(6) Uani 1 1 d . . . . .
H47 H 0.4364 0.4216 -0.1205 0.040 Uiso 1 1 calc R U . . .
C48 C 0.43318(16) 0.44838(10) -0.00813(18) 0.0336(6) Uani 1 1 d . . . . .
C49 C 0.38784(16) 0.47495(10) 0.03054(18) 0.0355(6) Uani 1 1 d . . . . .
C50 C 0.50887(17) 0.43182(10) 0.04401(18) 0.0369(6) Uani 1 1 d . . . . .
C51 C 0.57245(17) 0.42003(10) 0.09094(18) 0.0376(6) Uani 1 1 d . . . . .
C52 C 0.64925(16) 0.40740(10) 0.14694(18) 0.0341(6) Uani 1 1 d . . . . .
C53 C 0.70654(18) 0.39305(11) 0.11349(19) 0.0418(7) Uani 1 1 d . . . . .
H53 H 0.6942 0.3908 0.0535 0.050 Uiso 1 1 calc R U . . .
C54 C 0.78106(19) 0.38213(13) 0.1677(2) 0.0474(8) Uani 1 1 d . . . . .
H54 H 0.8201 0.3732 0.1447 0.057 Uiso 1 1 calc R U . . .
C55 C 0.79925(17) 0.38403(11) 0.25508(19) 0.0390(6) Uani 1 1 d . . . . .
H55 H 0.8504 0.3760 0.2918 0.047 Uiso 1 1 calc R U . . .
C56 C 0.74242(14) 0.39781(9) 0.28967(17) 0.0293(5) Uani 1 1 d . . . . .
C57 C 0.66800(15) 0.40987(9) 0.23478(17) 0.0309(5) Uani 1 1 d . . . . .
H57 H 0.6295 0.4199 0.2578 0.037 Uiso 1 1 calc R U . . .
C58 C 0.76041(14) 0.39767(9) 0.38355(17) 0.0301(5) Uani 1 1 d . . . . .
O8 O 0.3117(9) 0.4427(4) -0.2306(10) 0.0338(19) Uani 0.637(2) 1 d D . P B 1
C59 C 0.2326(8) 0.4532(6) -0.2838(8) 0.032(2) Uani 0.637(2) 1 d D U P B 1
H59A H 0.2232 0.4892 -0.2859 0.039 Uiso 0.637(2) 1 calc R U P B 1
H59B H 0.1959 0.4371 -0.2600 0.039 Uiso 0.637(2) 1 calc R U P B 1
C60 C 0.2192(9) 0.4339(3) -0.3727(7) 0.049(2) Uani 0.637(2) 1 d D U P B 1
H60A H 0.2552 0.4512 -0.3961 0.058 Uiso 0.637(2) 1 calc R U P B 1
H60B H 0.1654 0.4423 -0.4093 0.058 Uiso 0.637(2) 1 calc R U P B 1
C61 C 0.2307(3) 0.3781(2) -0.3787(4) 0.0515(14) Uani 0.637(2) 1 d D U P B 1
H61A H 0.2130 0.3616 -0.3357 0.062 Uiso 0.637(2) 1 calc R U P B 1
H61B H 0.1963 0.3667 -0.4355 0.062 Uiso 0.637(2) 1 calc R U P B 1
C62 C 0.3111(3) 0.3610(2) -0.3661(4) 0.0664(15) Uani 0.637(2) 1 d D U P B 1
H62A H 0.3454 0.3699 -0.3078 0.080 Uiso 0.637(2) 1 calc R U P B 1
H62B H 0.3305 0.3784 -0.4070 0.080 Uiso 0.637(2) 1 calc R U P B 1
C63 C 0.3159(4) 0.3061(3) -0.3782(5) 0.0700(17) Uani 0.637(2) 1 d D U P B 1
H63A H 0.2825 0.2977 -0.4372 0.084 Uiso 0.637(2) 1 calc R U P B 1
H63B H 0.2937 0.2891 -0.3391 0.084 Uiso 0.637(2) 1 calc R U P B 1
C64 C 0.3981(5) 0.2852(3) -0.3627(6) 0.082(2) Uani 0.637(2) 1 d D U P B 1
H64A H 0.4230 0.3047 -0.3964 0.099 Uiso 0.637(2) 1 calc R U P B 1
H64B H 0.4298 0.2894 -0.3017 0.099 Uiso 0.637(2) 1 calc R U P B 1
C65 C 0.3989(5) 0.2314(3) -0.3858(6) 0.093(2) Uani 0.637(2) 1 d D U P B 1
H65A H 0.3658 0.2269 -0.4462 0.112 Uiso 0.637(2) 1 calc R U P B 1
H65B H 0.3756 0.2118 -0.3506 0.112 Uiso 0.637(2) 1 calc R U P B 1
C66 C 0.4818(6) 0.2106(4) -0.3730(5) 0.108(3) Uani 0.637(2) 1 d D U P B 1
H66A H 0.4749 0.1777 -0.4004 0.129 Uiso 0.637(2) 1 calc R U P B 1
H66B H 0.5054 0.2322 -0.4054 0.129 Uiso 0.637(2) 1 calc R U P B 1
C67 C 0.5399(6) 0.2051(4) -0.2856(6) 0.119(3) Uani 0.637(2) 1 d D U P B 1
H67A H 0.5857 0.2255 -0.2800 0.179 Uiso 0.637(2) 1 calc R U P B 1
H67B H 0.5558 0.1704 -0.2755 0.179 Uiso 0.637(2) 1 calc R U P B 1
H67C H 0.5166 0.2157 -0.2435 0.179 Uiso 0.637(2) 1 calc R U P B 1
O15 O 0.5139(4) 0.6142(4) 0.6016(9) 0.131(5) Uani 0.410(3) 1 d . . P C 1
H15 H 0.4895 0.5885 0.5797 0.196 Uiso 0.410(3) 1 calc DR U P C 1
C85 C 0.5099(8) 0.6211(7) 0.6847(10) 0.121(6) Uani 0.410(3) 1 d . . P C 1
H85A H 0.5324 0.5922 0.7201 0.182 Uiso 0.410(3) 1 calc R U P C 1
H85B H 0.4553 0.6249 0.6804 0.182 Uiso 0.410(3) 1 calc R U P C 1
H85C H 0.5392 0.6507 0.7106 0.182 Uiso 0.410(3) 1 calc R U P C 1
O8B O 0.3107(17) 0.4536(9) -0.2351(19) 0.0338(19) Uani 0.363(2) 1 d D . P B 2
C59B C 0.2303(15) 0.4578(12) -0.2901(16) 0.053(6) Uani 0.363(2) 1 d D U P B 2
H59C H 0.2121 0.4923 -0.2914 0.063 Uiso 0.363(2) 1 calc R U P B 2
H59D H 0.1967 0.4364 -0.2692 0.063 Uiso 0.363(2) 1 calc R U P B 2
C60B C 0.2268(18) 0.4417(7) -0.3780(15) 0.068(6) Uani 0.363(2) 1 d D U P B 2
H60C H 0.1714 0.4404 -0.4156 0.081 Uiso 0.363(2) 1 calc R U P B 2
H60D H 0.2530 0.4670 -0.4014 0.081 Uiso 0.363(2) 1 calc R U P B 2
C61B C 0.2638(11) 0.3922(6) -0.3809(13) 0.126(6) Uani 0.363(2) 1 d D U P B 2
H61C H 0.3156 0.4006 -0.3839 0.152 Uiso 0.363(2) 1 calc R U P B 2
H61D H 0.2744 0.3784 -0.3230 0.152 Uiso 0.363(2) 1 calc R U P B 2
C62B C 0.2401(10) 0.3514(5) -0.4345(9) 0.120(5) Uani 0.363(2) 1 d D U P B 2
H62C H 0.2367 0.3629 -0.4920 0.144 Uiso 0.363(2) 1 calc R U P B 2
H62D H 0.1860 0.3441 -0.4377 0.144 Uiso 0.363(2) 1 calc R U P B 2
C63B C 0.2813(11) 0.3029(6) -0.4216(11) 0.113(5) Uani 0.363(2) 1 d D U P B 2
H63C H 0.2645 0.2851 -0.4767 0.135 Uiso 0.363(2) 1 calc R U P B 2
H63D H 0.2644 0.2831 -0.3812 0.135 Uiso 0.363(2) 1 calc R U P B 2
C64B C 0.3705(12) 0.3054(8) -0.3879(19) 0.154(7) Uani 0.363(2) 1 d D U P B 2
H64C H 0.3862 0.3232 -0.3328 0.184 Uiso 0.363(2) 1 calc R U P B 2
H64D H 0.3862 0.3264 -0.4279 0.184 Uiso 0.363(2) 1 calc R U P B 2
C65B C 0.4195(12) 0.2577(9) -0.3738(18) 0.167(8) Uani 0.363(2) 1 d D U P B 2
H65C H 0.3985 0.2350 -0.3405 0.200 Uiso 0.363(2) 1 calc R U P B 2
H65D H 0.4086 0.2423 -0.4305 0.200 Uiso 0.363(2) 1 calc R U P B 2
C66B C 0.5075(12) 0.2583(9) -0.3306(17) 0.197(9) Uani 0.363(2) 1 d D U P B 2
H66C H 0.5238 0.2911 -0.3447 0.236 Uiso 0.363(2) 1 calc R U P B 2
H66D H 0.5157 0.2593 -0.2689 0.236 Uiso 0.363(2) 1 calc R U P B 2
C67B C 0.5682(14) 0.2238(8) -0.3378(15) 0.166(8) Uani 0.363(2) 1 d D U P B 2
H67D H 0.5546 0.1899 -0.3276 0.248 Uiso 0.363(2) 1 calc R U P B 2
H67E H 0.6187 0.2326 -0.2955 0.248 Uiso 0.363(2) 1 calc R U P B 2
H67F H 0.5713 0.2261 -0.3951 0.248 Uiso 0.363(2) 1 calc R U P B 2
O15B O 0.4959(8) 0.6609(5) 0.7338(8) 0.128(7) Uani 0.359(12) 1 d D . P D 2
H15A H 0.4722 0.6511 0.6833 0.192 Uiso 0.359(12) 1 d DR U P D 2
H15B H 0.5165 0.6352 0.7621 0.192 Uiso 0.359(12) 1 d DR U P D 2
C68 C -0.0330(2) 0.64178(16) 0.3970(4) 0.0958(19) Uani 1 1 d . . . . .
H68A H -0.0261 0.6121 0.3667 0.144 Uiso 1 1 calc R U . . .
H68B H -0.0741 0.6625 0.3584 0.144 Uiso 1 1 calc R U . . .
H68C H -0.0478 0.6322 0.4460 0.144 Uiso 1 1 calc R U . . .
C69 C -0.0882(3) 0.74878(17) 0.4717(4) 0.103(2) Uani 1 1 d . . . . .
H69A H -0.1112 0.7193 0.4876 0.154 Uiso 1 1 calc R U . . .
H69B H -0.1083 0.7526 0.4095 0.154 Uiso 1 1 calc R U . . .
H69C H -0.1020 0.7780 0.4982 0.154 Uiso 1 1 calc R U . . .
O14 O 0.0331(2) 0.73010(16) 0.6682(3) 0.0664(13) Uani 0.683(6) 1 d D . P E 1
C70 C 0.0937(3) 0.73202(16) 0.7419(4) 0.0535(14) Uani 0.683(6) 1 d D . P E 1
C71 C 0.0772(5) 0.7322(2) 0.8226(4) 0.0626(16) Uani 0.683(6) 1 d D . P E 1
H71A H 0.1134 0.7099 0.8636 0.094 Uiso 0.683(6) 1 calc R U P E 1
H71B H 0.0236 0.7211 0.8117 0.094 Uiso 0.683(6) 1 calc R U P E 1
H71C H 0.0836 0.7658 0.8460 0.094 Uiso 0.683(6) 1 calc R U P E 1
N3 N 0.1640(3) 0.73532(15) 0.7383(3) 0.0549(12) Uani 0.683(6) 1 d D . P E 1
C72 C 0.1755(3) 0.73219(17) 0.6586(4) 0.0528(14) Uani 0.683(6) 1 d D . P E 1
H72A H 0.1424 0.7060 0.6241 0.079 Uiso 0.683(6) 1 calc R U P E 1
H72B H 0.2303 0.7246 0.6680 0.079 Uiso 0.683(6) 1 calc R U P E 1
H72C H 0.1618 0.7638 0.6285 0.079 Uiso 0.683(6) 1 calc R U P E 1
C73 C 0.2308(4) 0.7442(2) 0.8156(4) 0.0655(16) Uani 0.683(6) 1 d D . P E 1
H73A H 0.2130 0.7471 0.8645 0.098 Uiso 0.683(6) 1 calc R U P E 1
H73B H 0.2569 0.7748 0.8093 0.098 Uiso 0.683(6) 1 calc R U P E 1
H73C H 0.2675 0.7165 0.8250 0.098 Uiso 0.683(6) 1 calc R U P E 1
O16 O 0.1020(16) 0.7307(4) 0.6743(10) 0.172(12) Uani 0.317(6) 1 d D . P E 2
H16A H 0.1353 0.7360 0.6499 0.258 Uiso 0.317(6) 1 d DR U P E 2
H16B H 0.0848 0.7020 0.6603 0.258 Uiso 0.317(6) 1 d DR U P E 2
O17 O 0.0438(6) 0.7555(4) 0.7896(6) 0.070(3) Uani 0.317(6) 1 d . . P E 2
H17 H 0.0728 0.7487 0.7614 0.105 Uiso 0.317(6) 1 calc R U P E 2
C74 C 0.0341(11) 0.7139(6) 0.8329(11) 0.087(5) Uani 0.317(6) 1 d . . P E 2
H74A H 0.0807 0.7089 0.8833 0.131 Uiso 0.317(6) 1 calc R U P E 2
H74B H 0.0261 0.6850 0.7954 0.131 Uiso 0.317(6) 1 calc R U P E 2
H74C H -0.0113 0.7183 0.8507 0.131 Uiso 0.317(6) 1 calc R U P E 2
O18 O 0.5814(6) 0.5353(3) 0.4748(6) 0.051(3) Uani 0.229(5) 1 d D U P F 1
C76 C 0.5498(8) 0.5435(5) 0.3920(8) 0.053(3) Uani 0.229(5) 1 d D U P F 1
C77 C 0.5652(14) 0.5092(7) 0.3291(10) 0.059(5) Uani 0.229(5) 1 d D U P F 1
H77A H 0.5749 0.5285 0.2841 0.088 Uiso 0.229(5) 1 calc R U P F 1
H77B H 0.5198 0.4879 0.3039 0.088 Uiso 0.229(5) 1 calc R U P F 1
H77C H 0.6109 0.4888 0.3583 0.088 Uiso 0.229(5) 1 calc R U P F 1
N4 N 0.5119(9) 0.5844(5) 0.3639(9) 0.073(4) Uani 0.229(5) 1 d D U P F 1
C78 C 0.5027(14) 0.6183(8) 0.4276(13) 0.111(8) Uani 0.229(5) 1 d D U P F 1
H78A H 0.4640 0.6050 0.4505 0.167 Uiso 0.229(5) 1 calc R U P F 1
H78B H 0.4852 0.6505 0.4012 0.167 Uiso 0.229(5) 1 calc R U P F 1
H78C H 0.5528 0.6221 0.4740 0.167 Uiso 0.229(5) 1 calc R U P F 1
C79 C 0.4833(12) 0.5894(8) 0.2710(11) 0.088(6) Uani 0.229(5) 1 d D U P F 1
H79A H 0.4620 0.5577 0.2449 0.133 Uiso 0.229(5) 1 calc R U P F 1
H79B H 0.5264 0.5992 0.2521 0.133 Uiso 0.229(5) 1 calc R U P F 1
H79C H 0.4423 0.6146 0.2538 0.133 Uiso 0.229(5) 1 calc R U P F 1
C75 C 0.4629(5) 0.5827(4) 0.5185(8) 0.059(3) Uani 0.363(2) 1 d . . P B 3
H75A H 0.4576 0.6076 0.5588 0.088 Uiso 0.363(2) 1 calc R U P B 3
H75B H 0.4734 0.5992 0.4712 0.088 Uiso 0.363(2) 1 calc R U P B 3
H75C H 0.5062 0.5605 0.5477 0.088 Uiso 0.363(2) 1 calc R U P B 3
C82 C 0.3423(6) 0.4286(4) 0.3669(8) 0.097(4) Uani 0.518(7) 1 d . . P G 3
H82A H 0.3750 0.4068 0.3466 0.146 Uiso 0.518(7) 1 calc R U P G 3
H82B H 0.2942 0.4114 0.3637 0.146 Uiso 0.518(7) 1 calc R U P G 3
H82C H 0.3706 0.4381 0.4262 0.146 Uiso 0.518(7) 1 calc R U P G 3
O20 O 0.3241(3) 0.4705(2) 0.3166(4) 0.074(2) Uani 0.518(7) 1 d . . P G 3
H20A H 0.3148 0.4626 0.2654 0.111 Uiso 0.518(7) 1 calc R U P G 3
O21 O 0.3873(3) 0.5043(2) 0.3440(4) 0.061(2) Uani 0.395(5) 1 d D . P H 2
H21A H 0.3853 0.4861 0.3875 0.092 Uiso 0.395(5) 1 d DR U P H 2
H21B H 0.3772 0.4822 0.3047 0.092 Uiso 0.395(5) 1 d DR U P H 2
O22 O 0.5575(5) 0.5314(4) 0.2748(7) 0.104(3) Uani 0.395(5) 1 d . . P H 2
H22 H 0.5232 0.5529 0.2706 0.156 Uiso 0.395(5) 1 calc DR U P H 2
C80 C 0.5781(12) 0.5088(9) 0.3542(13) 0.104(3) Uani 0.395(5) 1 d . . P H 2
H80A H 0.6242 0.4881 0.3631 0.156 Uiso 0.395(5) 1 calc R U P H 2
H80B H 0.5348 0.4882 0.3567 0.156 Uiso 0.395(5) 1 calc R U P H 2
H80C H 0.5898 0.5341 0.3988 0.156 Uiso 0.395(5) 1 calc R U P H 2
O23 O 0.4230(5) 0.5762(3) 0.2490(6) 0.088(3) Uani 0.395(5) 1 d D . P H 2
H23O H 0.4078 0.5505 0.2666 0.08(3) Uiso 0.395(5) 1 calc R . P H 2
C81 C 0.4158(12) 0.6198(7) 0.3027(9) 0.150(10) Uani 0.395(5) 1 d . . P H 2
H81A H 0.4605 0.6204 0.3560 0.225 Uiso 0.395(5) 1 calc R U P H 2
H81B H 0.3675 0.6168 0.3157 0.225 Uiso 0.395(5) 1 calc R U P H 2
H81C H 0.4146 0.6505 0.2712 0.225 Uiso 0.395(5) 1 calc R U P H 2
C83 C 0.4062(7) 0.5083(5) 0.5542(8) 0.037(3) Uani 0.227(3) 1 d . U P B 4
H83A H 0.4490 0.5164 0.6069 0.055 Uiso 0.227(3) 1 calc R U P B 4
H83B H 0.4194 0.4784 0.5290 0.055 Uiso 0.227(3) 1 calc R U P B 4
H83C H 0.3585 0.5025 0.5672 0.055 Uiso 0.227(3) 1 calc R U P B 4
N1 N 0.32157(15) 0.30695(9) 0.3778(2) 0.0523(7) Uani 1 1 d . . . . .
H1A H 0.3719 0.3054 0.3870 0.063 Uiso 1 1 calc R U . . .
H1B H 0.2993 0.3357 0.3781 0.063 Uiso 1 1 calc R U . . .
N2 N 0.41604(16) 0.48512(11) 0.11676(16) 0.0499(7) Uani 1 1 d . . . . .
H2A H 0.4629 0.4750 0.1483 0.060 Uiso 1 1 calc R U . . .
H2B H 0.3872 0.5017 0.1402 0.060 Uiso 1 1 calc R U . . .
O1 O 0.10450(10) 0.56867(6) 0.41929(12) 0.0318(4) Uani 1 1 d . . . . .
O2 O 0.21825(10) 0.52807(6) 0.44836(12) 0.0307(4) Uani 1 1 d . . . . .
O4 O 0.67621(10) 0.34364(7) 0.51289(13) 0.0374(4) Uani 1 1 d . . . . .
O5 O 0.78705(10) 0.30619(7) 0.51553(13) 0.0348(4) Uani 1 1 d . . . . .
O6 O 0.14497(10) 0.64220(7) 0.32916(12) 0.0345(4) Uani 1 1 d . . . . .
O7 O 0.25125(10) 0.59582(7) 0.34527(12) 0.0327(4) Uani 1 1 d . . . . .
O9 O 0.70736(10) 0.41259(7) 0.41014(12) 0.0356(4) Uani 1 1 d . . . . .
O10 O 0.82649(9) 0.38162(7) 0.42954(11) 0.0318(4) Uani 1 1 d . . . . .
O11 O 0.03764(10) 0.66859(7) 0.42585(14) 0.0391(5) Uani 1 1 d D . . . .
H11O H 0.042(2) 0.6905(11) 0.462(2) 0.059 Uiso 1 1 d D U . . .
O12 O 0.39216(12) 0.55481(10) 0.48582(17) 0.0602(7) Uani 1 1 d D . . . .
H12A H 0.3826 0.5413 0.5265 0.090 Uiso 0.363(2) 1 d R U P B 3
H12B H 0.3991 0.5449 0.4413 0.090 Uiso 0.227(3) 1 d R U P B 4
H12C H 0.385(2) 0.5326(17) 0.445(2) 0.090 Uiso 0.410(3) 1 d D U P C 1
H12D H 0.4045(12) 0.5348(8) 0.5293(16) 0.090 Uiso 0.410(3) 1 d D U P C 1
O13 O -0.00440(18) 0.74362(10) 0.5006(2) 0.0779(8) Uani 1 1 d . . . . .
H13A H 0.0130 0.7411 0.5540 0.117 Uiso 1 1 calc R U . . .
Cu1 Cu 0.14925(2) 0.63425(2) 0.44873(2) 0.02593(11) Uani 1 1 d . . . . .
Cu2 Cu 0.28065(2) 0.58891(2) 0.46888(2) 0.02677(11) Uani 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
O1 C1 O2 126.5(2) . .
O1 C1 C2 116.1(2) . .
O2 C1 C2 117.4(2) . .
C7 C2 C3 120.1(2) . .
C7 C2 C1 120.4(2) . .
C3 C2 C1 119.4(2) . .
C4 C3 C2 120.0(3) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.1(3) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C4 C5 C6 120.4(3) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C7 C6 C5 119.1(3) . .
C7 C6 C8 120.9(2) . .
C5 C6 C8 120.0(3) . .
C2 C7 C6 120.4(2) . .
C2 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C9 C8 C6 176.6(3) . .
C8 C9 C10 176.7(4) . .
C11 C10 C15 122.1(6) . .
C11 C10 C9 118.3(6) . .
C15 C10 C9 119.5(3) . .
C15 C10 C11B 117.5(10) . .
C9 C10 C11B 122.0(10) . .
C13 C14 C15 118.7(6) . .
C13 C14 C16 122.2(6) . .
C15 C14 C16 119.1(2) . .
C15 C14 C13B 123.5(10) . .
C16 C14 C13B 116.4(9) . .
N1 C15 C14 120.8(2) . .
N1 C15 C10 120.9(3) . .
C14 C15 C10 118.3(2) . .
C17 C16 C14 175.8(3) . .
C16 C17 C18 179.5(3) . .
C23 C18 C19 119.0(2) . .
C23 C18 C17 120.2(2) . .
C19 C18 C17 120.9(2) . .
C20 C19 C18 120.4(2) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C21 C20 C19 120.3(2) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C20 C21 C22 119.9(2) . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C23 C22 C21 119.7(2) . .
C23 C22 C24 119.9(2) . .
C21 C22 C24 120.3(2) . .
C22 C23 C18 120.7(2) . .
C22 C23 H23 119.7 . .
C18 C23 H23 119.7 . .
O4 C24 O5 126.1(2) . .
O4 C24 C22 117.1(2) . .
O5 C24 C22 116.8(2) . .
C10 C11 C12 119.0(12) . .
C10 C11 H11 120.5 . .
C12 C11 H11 120.5 . .
C11 C12 O3 125.2(9) . .
C11 C12 C13 119.6(9) . .
O3 C12 C13 115.2(8) . .
C14 C13 C12 122.0(10) . .
C14 C13 H13 119.0 . .
C12 C13 H13 119.0 . .
C12 O3 C25 116.5(7) . .
O3 C25 C26 106.9(4) . .
O3 C25 H25A 110.3 . .
C26 C25 H25A 110.3 . .
O3 C25 H25B 110.3 . .
C26 C25 H25B 110.3 . .
H25A C25 H25B 108.6 . .
C25 C26 C27 112.4(5) . .
C25 C26 H26A 109.1 . .
C27 C26 H26A 109.1 . .
C25 C26 H26B 109.1 . .
C27 C26 H26B 109.1 . .
H26A C26 H26B 107.9 . .
C26 C27 C28 114.0(5) . .
C26 C27 H27A 108.8 . .
C28 C27 H27A 108.8 . .
C26 C27 H27B 108.8 . .
C28 C27 H27B 108.8 . .
H27A C27 H27B 107.7 . .
C29 C28 C27 115.2(6) . .
C29 C28 H28A 108.5 . .
C27 C28 H28A 108.5 . .
C29 C28 H28B 108.5 . .
C27 C28 H28B 108.5 . .
H28A C28 H28B 107.5 . .
C28 C29 C30 114.1(7) . .
C28 C29 H29A 108.7 . .
C30 C29 H29A 108.7 . .
C28 C29 H29B 108.7 . .
C30 C29 H29B 108.7 . .
H29A C29 H29B 107.6 . .
C31 C30 C29 117.5(7) . .
C31 C30 H30A 107.9 . .
C29 C30 H30A 107.9 . .
C31 C30 H30B 107.9 . .
C29 C30 H30B 107.9 . .
H30A C30 H30B 107.2 . .
C30 C31 C32 113.8(7) . .
C30 C31 H31A 108.8 . .
C32 C31 H31A 108.8 . .
C30 C31 H31B 108.8 . .
C32 C31 H31B 108.8 . .
H31A C31 H31B 107.7 . .
C33 C32 C31 114.6(6) . .
C33 C32 H32A 108.6 . .
C31 C32 H32A 108.6 . .
C33 C32 H32B 108.6 . .
C31 C32 H32B 108.6 . .
H32A C32 H32B 107.6 . .
C32 C33 C34 114.1(6) . .
C32 C33 H33A 108.7 . .
C34 C33 H33A 108.7 . .
C32 C33 H33B 108.7 . .
C34 C33 H33B 108.7 . .
H33A C33 H33B 107.6 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C12B C11B C10 122.0(19) . .
C12B C11B H11B 119.0 . .
C10 C11B H11B 119.0 . .
C11B C12B O3B 124.1(15) . .
C11B C12B C13B 121.1(15) . .
O3B C12B C13B 114.8(14) . .
C12B C13B C14 116.8(17) . .
C12B C13B H13B 121.6 . .
C14 C13B H13B 121.6 . .
C12B O3B C25B 115.5(13) . .
O3B C25B C26B 108.2(8) . .
O3B C25B H25C 110.1 . .
C26B C25B H25C 110.1 . .
O3B C25B H25D 110.1 . .
C26B C25B H25D 110.1 . .
H25C C25B H25D 108.4 . .
C25B C26B C27B 115.5(8) . .
C25B C26B H26C 108.4 . .
C27B C26B H26C 108.4 . .
C25B C26B H26D 108.4 . .
C27B C26B H26D 108.4 . .
H26C C26B H26D 107.5 . .
C26B C27B C28B 113.6(7) . .
C26B C27B H27C 108.8 . .
C28B C27B H27C 108.8 . .
C26B C27B H27D 108.8 . .
C28B C27B H27D 108.8 . .
H27C C27B H27D 107.7 . .
C29B C28B C27B 112.7(8) . .
C29B C28B H28C 109.0 . .
C27B C28B H28C 109.0 . .
C29B C28B H28D 109.0 . .
C27B C28B H28D 109.0 . .
H28C C28B H28D 107.8 . .
C28B C29B C30B 113.8(12) . .
C28B C29B H29C 108.8 . .
C30B C29B H29C 108.8 . .
C28B C29B H29D 108.8 . .
C30B C29B H29D 108.8 . .
H29C C29B H29D 107.7 . .
C31B C30B C29B 111.3(13) . .
C31B C30B H30C 109.4 . .
C29B C30B H30C 109.4 . .
C31B C30B H30D 109.4 . .
C29B C30B H30D 109.4 . .
H30C C30B H30D 108.0 . .
C32B C31B C30B 115.2(13) . .
C32B C31B H31C 108.5 . .
C30B C31B H31C 108.5 . .
C32B C31B H31D 108.5 . .
C30B C31B H31D 108.5 . .
H31C C31B H31D 107.5 . .
C31B C32B C33B 114.9(14) . .
C31B C32B H32C 108.5 . .
C33B C32B H32C 108.5 . .
C31B C32B H32D 108.5 . .
C33B C32B H32D 108.5 . .
H32C C32B H32D 107.5 . .
C34B C33B C32B 117.7(19) . .
C34B C33B H33C 107.9 . .
C32B C33B H33C 107.9 . .
C34B C33B H33D 107.9 . .
C32B C33B H33D 107.9 . .
H33C C33B H33D 107.2 . .
C33B C34B H34D 109.5 . .
C33B C34B H34E 109.5 . .
H34D C34B H34E 109.5 . .
C33B C34B H34F 109.5 . .
H34D C34B H34F 109.5 . .
H34E C34B H34F 109.5 . .
O6 C35 O7 125.8(3) . .
O6 C35 C36 117.6(2) . .
O7 C35 C36 116.6(2) . .
C37 C36 C41 119.3(3) . .
C37 C36 C35 121.1(2) . .
C41 C36 C35 119.5(2) . .
C38 C37 C36 120.3(3) . .
C38 C37 H37 119.8 . .
C36 C37 H37 119.8 . .
C39 C38 C37 120.3(3) . .
C39 C38 H38 119.8 . .
C37 C38 H38 119.8 . .
C38 C39 C40 120.1(3) . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C41 C40 C39 119.2(2) . .
C41 C40 C42 120.7(3) . .
C39 C40 C42 120.1(3) . .
C40 C41 C36 120.8(3) . .
C40 C41 H41 119.6 . .
C36 C41 H41 119.6 . .
C43 C42 C40 176.9(3) . .
C42 C43 C44 176.4(3) . .
C45 C44 C49 120.9(2) . .
C45 C44 C43 120.1(3) . .
C49 C44 C43 118.9(3) . .
C46 C45 C44 120.4(2) . .
C46 C45 H45 119.8 . .
C44 C45 H45 119.8 . .
O8 C46 C45 127.0(7) . .
C45 C46 O8B 120.9(13) . .
O8 C46 C47 113.4(7) . .
C45 C46 C47 119.4(3) . .
O8B C46 C47 119.1(13) . .
C48 C47 C46 121.0(2) . .
C48 C47 H47 119.5 . .
C46 C47 H47 119.5 . .
C47 C48 C49 120.4(2) . .
C47 C48 C50 121.0(3) . .
C49 C48 C50 118.6(3) . .
N2 C49 C48 120.8(3) . .
N2 C49 C44 121.3(3) . .
C48 C49 C44 117.9(3) . .
C51 C50 C48 176.3(3) . .
C50 C51 C52 178.3(3) . .
C57 C52 C53 119.2(3) . .
C57 C52 C51 120.6(3) . .
C53 C52 C51 120.2(3) . .
C54 C53 C52 120.0(3) . .
C54 C53 H53 120.0 . .
C52 C53 H53 120.0 . .
C55 C54 C53 120.6(3) . .
C55 C54 H54 119.7 . .
C53 C54 H54 119.7 . .
C54 C55 C56 120.1(3) . .
C54 C55 H55 119.9 . .
C56 C55 H55 119.9 . .
C57 C56 C55 119.0(3) . .
C57 C56 C58 120.5(2) . .
C55 C56 C58 120.5(2) . .
C52 C57 C56 121.0(2) . .
C52 C57 H57 119.5 . .
C56 C57 H57 119.5 . .
O9 C58 O10 125.7(3) . .
O9 C58 C56 116.8(2) . .
O10 C58 C56 117.4(2) . .
C46 O8 C59 115.8(13) . .
O8 C59 C60 109.1(8) . .
O8 C59 H59A 109.9 . .
C60 C59 H59A 109.9 . .
O8 C59 H59B 109.9 . .
C60 C59 H59B 109.9 . .
H59A C59 H59B 108.3 . .
C59 C60 C61 115.1(8) . .
C59 C60 H60A 108.5 . .
C61 C60 H60A 108.5 . .
C59 C60 H60B 108.5 . .
C61 C60 H60B 108.5 . .
H60A C60 H60B 107.5 . .
C62 C61 C60 116.6(7) . .
C62 C61 H61A 108.1 . .
C60 C61 H61A 108.1 . .
C62 C61 H61B 108.1 . .
C60 C61 H61B 108.1 . .
H61A C61 H61B 107.3 . .
C61 C62 C63 112.8(5) . .
C61 C62 H62A 109.0 . .
C63 C62 H62A 109.0 . .
C61 C62 H62B 109.0 . .
C63 C62 H62B 109.0 . .
H62A C62 H62B 107.8 . .
C62 C63 C64 115.9(6) . .
C62 C63 H63A 108.3 . .
C64 C63 H63A 108.3 . .
C62 C63 H63B 108.3 . .
C64 C63 H63B 108.3 . .
H63A C63 H63B 107.4 . .
C65 C64 C63 113.9(7) . .
C65 C64 H64A 108.8 . .
C63 C64 H64A 108.8 . .
C65 C64 H64B 108.8 . .
C63 C64 H64B 108.8 . .
H64A C64 H64B 107.7 . .
C64 C65 C66 114.0(8) . .
C64 C65 H65A 108.7 . .
C66 C65 H65A 108.7 . .
C64 C65 H65B 108.7 . .
C66 C65 H65B 108.7 . .
H65A C65 H65B 107.6 . .
C67 C66 C65 120.2(8) . .
C67 C66 H66A 107.3 . .
C65 C66 H66A 107.3 . .
C67 C66 H66B 107.3 . .
C65 C66 H66B 107.3 . .
H66A C66 H66B 106.9 . .
C66 C67 H67A 109.5 . .
C66 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C66 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C85 O15 H15 109.5 . .
O15 C85 H85A 109.5 . .
O15 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
O15 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C46 O8B C59B 121(3) . .
O8B C59B C60B 106.8(17) . .
O8B C59B H59C 110.4 . .
C60B C59B H59C 110.4 . .
O8B C59B H59D 110.4 . .
C60B C59B H59D 110.4 . .
H59C C59B H59D 108.6 . .
C61B C60B C59B 114.6(16) . .
C61B C60B H60C 108.6 . .
C59B C60B H60C 108.6 . .
C61B C60B H60D 108.6 . .
C59B C60B H60D 108.6 . .
H60C C60B H60D 107.6 . .
C62B C61B C60B 132.8(15) . .
C62B C61B H61C 104.0 . .
C60B C61B H61C 104.0 . .
C62B C61B H61D 104.0 . .
C60B C61B H61D 104.0 . .
H61C C61B H61D 105.5 . .
C61B C62B C63B 125.0(12) . .
C61B C62B H62C 106.1 . .
C63B C62B H62C 106.1 . .
C61B C62B H62D 106.1 . .
C63B C62B H62D 106.1 . .
H62C C62B H62D 106.3 . .
C62B C63B C64B 115.7(14) . .
C62B C63B H63C 108.4 . .
C64B C63B H63C 108.4 . .
C62B C63B H63D 108.4 . .
C64B C63B H63D 108.4 . .
H63C C63B H63D 107.4 . .
C63B C64B C65B 120.5(16) . .
C63B C64B H64C 107.2 . .
C65B C64B H64C 107.2 . .
C63B C64B H64D 107.2 . .
C65B C64B H64D 107.2 . .
H64C C64B H64D 106.8 . .
C66B C65B C64B 121.9(18) . .
C66B C65B H65C 106.9 . .
C64B C65B H65C 106.9 . .
C66B C65B H65D 106.9 . .
C64B C65B H65D 106.9 . .
H65C C65B H65D 106.7 . .
C67B C66B C65B 130.7(19) . .
C67B C66B H66C 104.6 . .
C65B C66B H66C 104.6 . .
C67B C66B H66D 104.6 . .
C65B C66B H66D 104.6 . .
H66C C66B H66D 105.7 . .
C66B C67B H67D 109.5 . .
C66B C67B H67E 109.5 . .
H67D C67B H67E 109.5 . .
C66B C67B H67F 109.5 . .
H67D C67B H67F 109.5 . .
H67E C67B H67F 109.5 . .
H15A O15B H15B 105.8 . .
O11 C68 H68A 109.5 . .
O11 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
O11 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
O13 C69 H69A 109.5 . .
O13 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
O13 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
N3 C70 O14 118.2(5) . .
N3 C70 C71 123.5(6) . .
O14 C70 C71 118.3(5) . .
C70 C71 H71A 109.5 . .
C70 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C70 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C70 N3 C72 120.2(5) . .
C70 N3 C73 120.4(5) . .
C72 N3 C73 119.4(5) . .
N3 C72 H72A 109.5 . .
N3 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
N3 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
N3 C73 H73A 109.5 . .
N3 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
N3 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
H16A O16 H16B 106.3 . .
C74 O17 H17 109.5 . .
O17 C74 H74A 109.5 . .
O17 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
O17 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
N4 C76 O18 120.5(12) . .
N4 C76 C77 118.5(12) . .
O18 C76 C77 120.6(12) . .
C76 C77 H77A 109.5 . .
C76 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C76 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C76 N4 C78 116.8(14) . .
C76 N4 C79 114.3(13) . .
C78 N4 C79 128.9(14) . .
N4 C78 H78A 109.5 . .
N4 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
N4 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
N4 C79 H79A 109.5 . .
N4 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
N4 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
O12 C75 H75A 109.5 . .
O12 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
O12 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
O20 C82 H82A 109.5 . .
O20 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
O20 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C82 O20 H20A 109.5 . .
H21A O21 H21B 100.3 . .
C80 O22 H22 109.5 . .
O22 C80 H80A 109.5 . .
O22 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
O22 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C81 O23 H23O 109.5 . .
O23 C81 H81A 109.5 . .
O23 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
O23 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
O12 C83 H83A 109.5 . .
O12 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
O12 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C15 N1 H1A 120.0 . .
C15 N1 H1B 120.0 . .
H1A N1 H1B 120.0 . .
C49 N2 H2A 120.0 . .
C49 N2 H2B 120.0 . .
H2A N2 H2B 120.0 . .
C1 O1 Cu1 123.31(16) . .
C1 O2 Cu2 120.41(16) . .
C24 O4 Cu2 122.56(16) . 3_666
C24 O5 Cu1 120.92(17) . 3_666
C35 O6 Cu1 121.36(18) . .
C35 O7 Cu2 122.24(17) . .
C58 O9 Cu2 121.95(17) . 3_666
C58 O10 Cu1 122.03(17) . 3_666
C68 O11 Cu1 122.5(2) . .
C68 O11 H11O 118(3) . .
Cu1 O11 H11O 109(3) . .
C75 O12 Cu2 120.7(4) . .
C83 O12 Cu2 109.2(4) . .
C75 O12 H12A 109.4 . .
Cu2 O12 H12A 81.0 . .
C83 O12 H12B 109.5 . .
Cu2 O12 H12B 116.2 . .
Cu2 O12 H12C 108.3(19) . .
Cu2 O12 H12D 109.7(17) . .
H12C O12 H12D 98(3) . .
C69 O13 H13A 109.5 . .
O1 Cu1 O5 169.31(7) . 3_666
O1 Cu1 O10 89.30(8) . 3_666
O5 Cu1 O10 88.03(8) 3_666 3_666
O1 Cu1 O6 88.67(8) . .
O5 Cu1 O6 91.80(8) 3_666 .
O10 Cu1 O6 168.00(7) 3_666 .
O1 Cu1 O11 93.40(7) . .
O5 Cu1 O11 97.22(7) 3_666 .
O10 Cu1 O11 98.10(8) 3_666 .
O6 Cu1 O11 93.83(8) . .
O1 Cu1 Cu2 83.77(5) . .
O5 Cu1 Cu2 85.66(5) 3_666 .
O10 Cu1 Cu2 83.89(5) 3_666 .
O6 Cu1 Cu2 84.13(5) . .
O11 Cu1 Cu2 176.53(6) . .
O7 Cu2 O9 170.05(7) . 3_666
O7 Cu2 O2 87.91(8) . .
O9 Cu2 O2 90.87(8) 3_666 .
O7 Cu2 O4 91.42(8) . 3_666
O9 Cu2 O4 87.86(9) 3_666 3_666
O2 Cu2 O4 168.78(7) . 3_666
O7 Cu2 O12 94.82(9) . .
O9 Cu2 O12 95.13(9) 3_666 .
O2 Cu2 O12 97.39(9) . .
O4 Cu2 O12 93.83(9) 3_666 .
O7 Cu2 Cu1 84.94(5) . .
O9 Cu2 Cu1 85.12(5) 3_666 .
O2 Cu2 Cu1 85.37(5) . .
O4 Cu2 Cu1 83.41(5) 3_666 .
O12 Cu2 Cu1 177.22(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.258(3) .
C1 O2 1.263(3) .
C1 C2 1.498(4) .
C2 C7 1.384(4) .
C2 C3 1.395(4) .
C3 C4 1.379(4) .
C3 H3 0.9500 .
C4 C5 1.387(4) .
C4 H4 0.9500 .
C5 C6 1.400(4) .
C5 H5 0.9500 .
C6 C7 1.392(4) .
C6 C8 1.434(4) .
C7 H7 0.9500 .
C8 C9 1.198(4) .
C9 C10 1.429(4) .
C10 C11 1.358(16) .
C10 C15 1.408(4) .
C10 C11B 1.51(3) .
C14 C13 1.360(14) .
C14 C15 1.403(4) .
C14 C16 1.437(4) .
C14 C13B 1.48(2) .
C15 N1 1.376(4) .
C16 C17 1.191(4) .
C17 C18 1.439(4) .
C18 C23 1.396(4) .
C18 C19 1.397(4) .
C19 C20 1.388(4) .
C19 H19 0.9500 .
C20 C21 1.382(4) .
C20 H20 0.9500 .
C21 C22 1.398(4) .
C21 H21 0.9500 .
C22 C23 1.389(4) .
C22 C24 1.504(4) .
C23 H23 0.9500 .
C24 O4 1.259(3) .
C24 O5 1.267(3) .
C11 C12 1.376(8) .
C11 H11 0.9500 .
C12 O3 1.379(8) .
C12 C13 1.399(8) .
C13 H13 0.9500 .
O3 C25 1.442(7) .
C25 C26 1.514(6) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.514(8) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.523(8) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.501(8) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.533(9) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.517(9) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.527(8) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.526(8) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.535(9) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C11B C12B 1.369(13) .
C11B H11B 0.9500 .
C12B O3B 1.374(12) .
C12B C13B 1.398(12) .
C13B H13B 0.9500 .
O3B C25B 1.442(11) .
C25B C26B 1.521(10) .
C25B H25C 0.9900 .
C25B H25D 0.9900 .
C26B C27B 1.522(10) .
C26B H26C 0.9900 .
C26B H26D 0.9900 .
C27B C28B 1.524(9) .
C27B H27C 0.9900 .
C27B H27D 0.9900 .
C28B C29B 1.500(13) .
C28B H28C 0.9900 .
C28B H28D 0.9900 .
C29B C30B 1.536(13) .
C29B H29C 0.9900 .
C29B H29D 0.9900 .
C30B C31B 1.515(14) .
C30B H30C 0.9900 .
C30B H30D 0.9900 .
C31B C32B 1.515(14) .
C31B H31C 0.9900 .
C31B H31D 0.9900 .
C32B C33B 1.519(16) .
C32B H32C 0.9900 .
C32B H32D 0.9900 .
C33B C34B 1.471(18) .
C33B H33C 0.9900 .
C33B H33D 0.9900 .
C34B H34D 0.9800 .
C34B H34E 0.9800 .
C34B H34F 0.9800 .
C35 O6 1.259(3) .
C35 O7 1.267(3) .
C35 C36 1.497(4) .
C36 C37 1.393(4) .
C36 C41 1.399(4) .
C37 C38 1.387(4) .
C37 H37 0.9500 .
C38 C39 1.387(4) .
C38 H38 0.9500 .
C39 C40 1.406(4) .
C39 H39 0.9500 .
C40 C41 1.389(4) .
C40 C42 1.436(4) .
C41 H41 0.9500 .
C42 C43 1.202(4) .
C43 C44 1.431(4) .
C44 C45 1.398(4) .
C44 C49 1.413(4) .
C45 C46 1.380(4) .
C45 H45 0.9500 .
C46 O8 1.374(17) .
C46 O8B 1.40(3) .
C46 C47 1.399(4) .
C47 C48 1.388(4) .
C47 H47 0.9500 .
C48 C49 1.410(4) .
C48 C50 1.430(4) .
C49 N2 1.380(4) .
C50 C51 1.200(4) .
C51 C52 1.435(4) .
C52 C57 1.388(4) .
C52 C53 1.400(4) .
C53 C54 1.383(4) .
C53 H53 0.9500 .
C54 C55 1.381(4) .
C54 H54 0.9500 .
C55 C56 1.401(4) .
C55 H55 0.9500 .
C56 C57 1.392(4) .
C56 C58 1.487(4) .
C57 H57 0.9500 .
C58 O9 1.263(3) .
C58 O10 1.265(3) .
O8 C59 1.441(8) .
C59 C60 1.512(8) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.534(9) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C62 1.482(8) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.507(8) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.541(10) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.509(10) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.559(11) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 C67 1.489(11) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
O15 C85 1.426(17) .
O15 H15 0.8400 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
O8B C59B 1.445(14) .
C59B C60B 1.512(14) .
C59B H59C 0.9900 .
C59B H59D 0.9900 .
C60B C61B 1.511(11) .
C60B H60C 0.9900 .
C60B H60D 0.9900 .
C61B C62B 1.393(12) .
C61B H61C 0.9900 .
C61B H61D 0.9900 .
C62B C63B 1.493(13) .
C62B H62C 0.9900 .
C62B H62D 0.9900 .
C63B C64B 1.531(15) .
C63B H63C 0.9900 .
C63B H63D 0.9900 .
C64B C65B 1.544(15) .
C64B H64C 0.9900 .
C64B H64D 0.9900 .
C65B C66B 1.518(15) .
C65B H65C 0.9900 .
C65B H65D 0.9900 .
C66B C67B 1.485(15) .
C66B H66C 0.9900 .
C66B H66D 0.9900 .
C67B H67D 0.9800 .
C67B H67E 0.9800 .
C67B H67F 0.9800 .
O15B H15A 0.8472 .
O15B H15B 0.8513 .
C68 O11 1.413(4) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 O13 1.445(6) .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
O14 C70 1.343(8) .
C70 N3 1.309(7) .
C70 C71 1.478(7) .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
N3 C72 1.419(7) .
N3 C73 1.461(7) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
O16 H16A 0.8517 .
O16 H16B 0.8429 .
O17 C74 1.382(19) .
O17 H17 0.8400 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
O18 C76 1.320(14) .
C76 N4 1.305(14) .
C76 C77 1.499(16) .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
N4 C78 1.457(16) .
N4 C79 1.463(16) .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C75 O12 1.434(9) .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C82 O20 1.382(12) .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
O20 H20A 0.8400 .
O21 H21A 0.8889 .
O21 H21B 0.8600 .
O22 C80 1.390(19) .
O22 H22 0.8400 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
O23 C81 1.52(2) .
O23 H23O 0.8400 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C83 O12 1.661(13) .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
N1 H1A 0.8800 .
N1 H1B 0.8800 .
N2 H2A 0.8800 .
N2 H2B 0.8800 .
O1 Cu1 1.9457(17) .
O2 Cu2 1.9651(17) .
O4 Cu2 1.9708(18) 3_666
O5 Cu1 1.9580(18) 3_666
O6 Cu1 1.9826(19) .
O7 Cu2 1.9549(19) .
O9 Cu2 1.9560(19) 3_666
O10 Cu1 1.9731(19) 3_666
O11 Cu1 2.1521(18) .
O11 H11O 0.827(19) .
O12 Cu2 2.164(2) .
O12 H12A 0.8400 .
O12 H12B 0.8400 .
O12 H12C 0.88(2) .
O12 H12D 0.870(17) .
O13 H13A 0.8400 .
Cu1 O5 1.9580(18) 3_666
Cu1 O10 1.9731(19) 3_666
Cu1 Cu2 2.6126(5) .
Cu2 O9 1.9559(19) 3_666
Cu2 O4 1.9706(18) 3_666
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
O1 C1 C2 C7 164.4(2) .
O2 C1 C2 C7 -15.2(4) .
O1 C1 C2 C3 -18.0(4) .
O2 C1 C2 C3 162.4(3) .
C7 C2 C3 C4 0.9(5) .
C1 C2 C3 C4 -176.8(3) .
C2 C3 C4 C5 -2.3(6) .
C3 C4 C5 C6 1.5(7) .
C4 C5 C6 C7 0.8(6) .
C4 C5 C6 C8 177.5(4) .
C3 C2 C7 C6 1.5(4) .
C1 C2 C7 C6 179.1(3) .
C5 C6 C7 C2 -2.3(5) .
C8 C6 C7 C2 -178.9(3) .
C13 C14 C15 N1 -175.9(8) .
C16 C14 C15 N1 1.3(5) .
C13B C14 C15 N1 169.1(14) .
C13 C14 C15 C10 5.4(9) .
C16 C14 C15 C10 -177.3(3) .
C13B C14 C15 C10 -9.6(14) .
C11 C10 C15 N1 175.0(8) .
C9 C10 C15 N1 -2.1(5) .
C11B C10 C15 N1 -170.8(13) .
C11 C10 C15 C14 -6.3(9) .
C9 C10 C15 C14 176.5(3) .
C11B C10 C15 C14 7.9(14) .
C23 C18 C19 C20 -1.3(5) .
C17 C18 C19 C20 178.6(3) .
C18 C19 C20 C21 1.2(5) .
C19 C20 C21 C22 -0.5(5) .
C20 C21 C22 C23 -0.1(4) .
C20 C21 C22 C24 -177.5(3) .
C21 C22 C23 C18 0.0(4) .
C24 C22 C23 C18 177.4(3) .
C19 C18 C23 C22 0.7(4) .
C17 C18 C23 C22 -179.2(3) .
C23 C22 C24 O4 0.7(4) .
C21 C22 C24 O4 178.2(3) .
C23 C22 C24 O5 -178.1(3) .
C21 C22 C24 O5 -0.7(4) .
C15 C10 C11 C12 5.6(16) .
C9 C10 C11 C12 -177.3(9) .
C11B C10 C11 C12 -68(7) .
C10 C11 C12 O3 176.3(12) .
C10 C11 C12 C13 -3.9(18) .
C15 C14 C13 C12 -4.1(16) .
C16 C14 C13 C12 178.7(9) .
C13B C14 C13 C12 110(7) .
C11 C12 C13 C14 3.4(19) .
O3 C12 C13 C14 -176.8(11) .
C11 C12 O3 C25 -7.5(15) .
C13 C12 O3 C25 172.7(9) .
C12 O3 C25 C26 -173.6(7) .
O3 C25 C26 C27 72.0(7) .
C25 C26 C27 C28 -177.4(5) .
C26 C27 C28 C29 -64.0(9) .
C27 C28 C29 C30 -169.4(8) .
C28 C29 C30 C31 -178.7(10) .
C29 C30 C31 C32 -174.4(8) .
C30 C31 C32 C33 175.9(8) .
C31 C32 C33 C34 -69.1(9) .
C11 C10 C11B C12B 108(8) .
C15 C10 C11B C12B -6(3) .
C9 C10 C11B C12B -174.2(16) .
C10 C11B C12B O3B -177(2) .
C10 C11B C12B C13B 5(3) .
C11B C12B C13B C14 -6(3) .
O3B C12B C13B C14 175.8(19) .
C13 C14 C13B C12B -65(6) .
C15 C14 C13B C12B 8(3) .
C16 C14 C13B C12B 176.4(16) .
C11B C12B O3B C25B -22(3) .
C13B C12B O3B C25B 156.6(17) .
C12B O3B C25B C26B -163.2(13) .
O3B C25B C26B C27B -65.6(12) .
C25B C26B C27B C28B -178.2(7) .
C26B C27B C28B C29B 70.2(13) .
C27B C28B C29B C30B 176.6(12) .
C28B C29B C30B C31B 179.2(17) .
C29B C30B C31B C32B 178.2(17) .
C30B C31B C32B C33B -176(2) .
C31B C32B C33B C34B -169(2) .
O6 C35 C36 C37 10.0(4) .
O7 C35 C36 C37 -171.1(2) .
O6 C35 C36 C41 -168.0(2) .
O7 C35 C36 C41 11.0(3) .
C41 C36 C37 C38 -0.5(4) .
C35 C36 C37 C38 -178.4(2) .
C36 C37 C38 C39 1.0(4) .
C37 C38 C39 C40 -0.3(4) .
C38 C39 C40 C41 -0.8(4) .
C38 C39 C40 C42 -178.9(3) .
C39 C40 C41 C36 1.3(4) .
C42 C40 C41 C36 179.4(2) .
C37 C36 C41 C40 -0.7(4) .
C35 C36 C41 C40 177.3(2) .
C49 C44 C45 C46 -0.3(4) .
C43 C44 C45 C46 176.1(3) .
C44 C45 C46 O8 177.0(7) .
C44 C45 C46 O8B -169.8(14) .
C44 C45 C46 C47 1.4(4) .
O8 C46 C47 C48 -177.4(7) .
C45 C46 C47 C48 -1.2(4) .
O8B C46 C47 C48 170.1(13) .
C46 C47 C48 C49 -0.1(4) .
C46 C47 C48 C50 -178.8(3) .
C47 C48 C49 N2 -178.2(3) .
C50 C48 C49 N2 0.5(4) .
C47 C48 C49 C44 1.2(4) .
C50 C48 C49 C44 179.9(2) .
C45 C44 C49 N2 178.4(3) .
C43 C44 C49 N2 2.0(4) .
C45 C44 C49 C48 -1.0(4) .
C43 C44 C49 C48 -177.5(2) .
C57 C52 C53 C54 -0.8(4) .
C51 C52 C53 C54 178.3(3) .
C52 C53 C54 C55 1.6(5) .
C53 C54 C55 C56 -1.0(5) .
C54 C55 C56 C57 -0.5(4) .
C54 C55 C56 C58 177.1(3) .
C53 C52 C57 C56 -0.7(4) .
C51 C52 C57 C56 -179.8(2) .
C55 C56 C57 C52 1.4(4) .
C58 C56 C57 C52 -176.3(2) .
C57 C56 C58 O9 -5.4(3) .
C55 C56 C58 O9 177.0(2) .
C57 C56 C58 O10 173.0(2) .
C55 C56 C58 O10 -4.6(4) .
C45 C46 O8 C59 -4.2(15) .
O8B C46 O8 C59 -69(9) .
C47 C46 O8 C59 171.6(9) .
C46 O8 C59 C60 -177.6(10) .
O8 C59 C60 C61 60.3(15) .
C59 C60 C61 C62 -87.1(11) .
C60 C61 C62 C63 -176.6(7) .
C61 C62 C63 C64 -177.7(6) .
C62 C63 C64 C65 -172.9(7) .
C63 C64 C65 C66 178.1(7) .
C64 C65 C66 C67 68.3(12) .
O8 C46 O8B C59B 97(10) .
C45 C46 O8B C59B -26(3) .
C47 C46 O8B C59B 163(2) .
C46 O8B C59B C60B -167.5(19) .
O8B C59B C60B C61B 52(3) .
C59B C60B C61B C62B 135(3) .
C60B C61B C62B C63B -173(3) .
C61B C62B C63B C64B -38(3) .
C62B C63B C64B C65B -179(2) .
C63B C64B C65B C66B -173(3) .
C64B C65B C66B C67B -154(3) .
O14 C70 N3 C72 -5.8(6) .
C71 C70 N3 C72 176.6(5) .
O14 C70 N3 C73 171.8(5) .
C71 C70 N3 C73 -5.8(7) .
O18 C76 N4 C78 -3(2) .
C77 C76 N4 C78 -176.0(19) .
O18 C76 N4 C79 177.3(15) .
C77 C76 N4 C79 5(2) .
O2 C1 O1 Cu1 -4.8(4) .
C2 C1 O1 Cu1 175.58(16) .
O1 C1 O2 Cu2 -3.0(3) .
C2 C1 O2 Cu2 176.57(16) .
O5 C24 O4 Cu2 12.6(4) 3_666
C22 C24 O4 Cu2 -166.07(18) 3_666
O4 C24 O5 Cu1 -3.0(4) 3_666
C22 C24 O5 Cu1 175.70(18) 3_666
O7 C35 O6 Cu1 -14.2(4) .
C36 C35 O6 Cu1 164.65(16) .
O6 C35 O7 Cu2 5.0(4) .
C36 C35 O7 Cu2 -173.78(15) .
O10 C58 O9 Cu2 -1.9(4) 3_666
C56 C58 O9 Cu2 176.34(16) 3_666
O9 C58 O10 Cu1 11.5(4) 3_666
C56 C58 O10 Cu1 -166.68(16) 3_666
