#------------------------------------------------------------------------------
#$Date: 2020-07-08 04:13:36 +0300 (Wed, 08 Jul 2020) $
#$Revision: 254095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/85/1558529.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_1558529
loop_
_publ_author_name
'Leonhardt, Viktoria'
'Fimmel, Stefanie'
'Krause, Ana-Maria'
'Beuerle, Florian'
_publ_section_title
;
 A Covalent Organic Cage Compound Acting as a Supramolecular Shadow Mask
 for the Regioselective Functionalization of C60
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03131C
_journal_year                    2020
_chemical_formula_moiety
'C102 H28 O48, 2(C3 H13 Cu N O4), 2(C3 H9 Cu N O2), 4(H2 O), 10(C3 H7 N O)'
_chemical_formula_sum            'C144 H150 Cu4 N14 O74'
_chemical_formula_weight         3514.97
_chemical_name_common            MFF-4
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1npd0r
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-02 deposited with the CCDC.	2020-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                111.3080(10)
_cell_angle_beta                 101.2540(10)
_cell_angle_gamma                90.7360(10)
_cell_formula_units_Z            1
_cell_length_a                   12.8650(4)
_cell_length_b                   16.2889(5)
_cell_length_c                   20.1106(6)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.51
_cell_measurement_theta_min      2.92
_cell_volume                     3834.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50113
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.848
_diffrn_reflns_theta_min         2.414
_exptl_absorpt_coefficient_mu    1.561
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       plate
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.023
_refine_diff_density_max         2.287
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1131
_refine_ls_number_reflns         15487
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0649
_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)+(0.1209P)²+7.6280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1916
_refine_ls_wR_factor_ref         0.2064
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12217
_reflns_number_total             15487
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03131c2.cif
_cod_data_source_block           11AK61a
_cod_database_code               1558529
_shelx_shelxl_version_number     2014/7
_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.
;
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
C01 C 0.2663(2) 0.5235(2) 0.88378(17) 0.0155(6) Uani 1 1 d . . . . .
C02 C 0.2645(2) 0.4323(2) 0.86382(17) 0.0160(6) Uani 1 1 d . . . . .
C03 C 0.3379(2) 0.3842(2) 0.82335(17) 0.0159(6) Uani 1 1 d . . . . .
C04 C 0.4172(3) 0.4301(2) 0.80859(17) 0.0165(6) Uani 1 1 d . . . . .
C05 C 0.4193(3) 0.5238(2) 0.82845(17) 0.0159(6) Uani 1 1 d . . . . .
C06 C 0.3471(2) 0.5698(2) 0.86793(17) 0.0158(6) Uani 1 1 d . . . . .
C07 C 0.3794(3) 0.6539(2) 0.93008(17) 0.0162(6) Uani 1 1 d . . . . .
C08 C 0.3189(3) 0.6590(2) 0.98360(18) 0.0167(6) Uani 1 1 d . . . . .
C09 C 0.2368(2) 0.5818(2) 0.95208(18) 0.0158(6) Uani 1 1 d . . . . .
C10 C 0.2151(2) 0.5363(2) 1.00636(17) 0.0156(6) Uani 1 1 d . . . . .
C11 C 0.2275(2) 0.4394(2) 0.98245(17) 0.0151(6) Uani 1 1 d . . . . .
C12 C 0.2446(2) 0.3901(2) 0.91411(17) 0.0149(6) Uani 1 1 d . . . . .
C13 C 0.3070(2) 0.31639(19) 0.90397(17) 0.0154(6) Uani 1 1 d . . . . .
C14 C 0.3577(2) 0.3040(2) 0.84121(17) 0.0152(6) Uani 1 1 d . . . . .
C15 C 0.4759(2) 0.2772(2) 0.84993(17) 0.0158(6) Uani 1 1 d . . . . .
C16 C 0.5557(3) 0.3364(2) 0.83947(17) 0.0163(6) Uani 1 1 d . . . . .
C17 C 0.5264(3) 0.4061(2) 0.81672(17) 0.0159(6) Uani 1 1 d . . . . .
C18 C 0.5961(3) 0.4849(2) 0.84236(17) 0.0160(6) Uani 1 1 d . . . . .
C19 C 0.5314(3) 0.5598(2) 0.84214(17) 0.0159(6) Uani 1 1 d . . . . .
C20 C 0.5665(3) 0.6510(2) 0.90933(17) 0.0162(6) Uani 1 1 d . . . . .
C21 C 0.4849(3) 0.69013(19) 0.95151(17) 0.0154(6) Uani 1 1 d . . . . .
C22 C 0.5339(3) 0.72647(19) 1.02731(18) 0.0154(6) Uani 1 1 d . . . . .
C23 C 0.4757(2) 0.73100(19) 1.07961(17) 0.0157(6) Uani 1 1 d . . . . .
C24 C 0.3677(3) 0.6946(2) 1.05737(18) 0.0166(6) Uani 1 1 d . . . . .
C25 C 0.3483(2) 0.6518(2) 1.10745(17) 0.0153(6) Uani 1 1 d . . . . .
C26 C 0.2797(2) 0.5754(2) 1.08254(17) 0.0164(6) Uani 1 1 d . . . . .
C27 C 0.3101(3) 0.5051(2) 1.10644(17) 0.0158(6) Uani 1 1 d . . . . .
C28 C 0.2776(2) 0.4204(2) 1.04426(17) 0.0155(6) Uani 1 1 d . . . . .
C29 C 0.3387(2) 0.3490(2) 1.03500(17) 0.0153(6) Uani 1 1 d . . . . .
C30 C 0.3554(2) 0.29747(19) 0.96422(18) 0.0157(6) Uani 1 1 d . . . . .
C31 C 0.1273(2) 0.5751(2) 0.96890(18) 0.0165(6) Uani 1 1 d . . . . .
C32 C 0.3849(2) 0.2154(2) 0.79250(18) 0.0167(6) Uani 1 1 d . . . . .
C33 C 0.5715(3) 0.6418(2) 0.83229(17) 0.0170(6) Uani 1 1 d . . . . .
O01 O -0.0030(2) 0.44935(16) 0.91833(16) 0.0293(6) Uani 1 1 d . . . . .
C34 C 0.0409(3) 0.5090(2) 0.91053(19) 0.0222(7) Uani 1 1 d . . . . .
O02 O 0.0198(2) 0.52729(17) 0.84968(14) 0.0275(5) Uani 1 1 d . . . . .
C35 C -0.0685(3) 0.4708(3) 0.7952(2) 0.0328(9) Uani 1 1 d . . . . .
H35A H -0.0970 0.5005 0.7612 0.039 Uiso 1 1 calc R U . . .
H35B H -0.1257 0.4640 0.8198 0.039 Uiso 1 1 calc R U . . .
C36 C -0.0409(4) 0.3794(3) 0.7509(3) 0.0406(10) Uani 1 1 d . . . . .
O03 O -0.1105(3) 0.3254(3) 0.7090(3) 0.0809(16) Uani 1 1 d . . . . .
O04 O 0.0580(3) 0.3662(2) 0.76239(19) 0.0493(9) Uani 1 1 d . . . . .
H04 H 0.0668(7) 0.305(5) 0.733(2) 0.074 Uiso 1 1 calc R U . . .
O05 O 0.13588(19) 0.71073(15) 1.07199(13) 0.0220(5) Uani 1 1 d . . . . .
C37 C 0.0861(3) 0.6583(2) 1.01494(18) 0.0174(6) Uani 1 1 d . . . . .
O06 O -0.01336(18) 0.66459(14) 0.98319(13) 0.0188(5) Uani 1 1 d . . . . .
C38 C -0.0616(3) 0.7393(2) 1.0265(2) 0.0208(7) Uani 1 1 d . . . . .
H38A H -0.0565 0.7373 1.0757 0.025 Uiso 1 1 calc R U . . .
H38B H -0.1380 0.7342 1.0036 0.025 Uiso 1 1 calc R U . . .
C39 C -0.0103(3) 0.8279(2) 1.03476(19) 0.0191(6) Uani 1 1 d . . . . .
O07 O 0.0479(2) 0.83297(15) 0.99426(14) 0.0224(5) Uani 1 1 d . . . . .
O08 O -0.0378(2) 0.89114(15) 1.08601(13) 0.0216(5) Uani 1 1 d . . . . .
O09 O 0.4054(2) 0.25241(16) 0.69061(13) 0.0264(5) Uani 1 1 d . . . . .
C40 C 0.3806(3) 0.1984(2) 0.71331(18) 0.0201(7) Uani 1 1 d . . . . .
O10 O 0.3479(2) 0.11405(17) 0.67292(14) 0.0305(6) Uani 1 1 d . . . . .
C41 C 0.3527(4) 0.0877(3) 0.5973(2) 0.0350(9) Uani 1 1 d . . . . .
H41A H 0.3457 0.0222 0.5749 0.042 Uiso 1 1 calc R U . . .
H41B H 0.4235 0.1088 0.5943 0.042 Uiso 1 1 calc R U . . .
C42 C 0.2676(4) 0.1224(3) 0.5531(2) 0.0331(9) Uani 1 1 d . . . . .
O11 O 0.1882(3) 0.1529(2) 0.57459(17) 0.0414(7) Uani 1 1 d . . . . .
O12 O 0.2904(3) 0.11426(19) 0.49174(15) 0.0367(7) Uani 1 1 d . . . . .
O13 O 0.4080(2) 0.08975(17) 0.82852(15) 0.0282(6) Uani 1 1 d . . . . .
C43 C 0.3487(3) 0.1352(2) 0.80703(18) 0.0190(6) Uani 1 1 d . . . . .
O14 O 0.2433(2) 0.12430(16) 0.79339(15) 0.0251(5) Uani 1 1 d . . . . .
C44 C 0.1981(3) 0.0506(2) 0.8050(2) 0.0272(8) Uani 1 1 d . . . . .
H44A H 0.2002 0.0668 0.8577 0.033 Uiso 1 1 calc R U . . .
H44B H 0.2409 -0.0004 0.7892 0.033 Uiso 1 1 calc R U . . .
C45 C 0.0843(3) 0.0246(2) 0.7624(2) 0.0247(7) Uani 1 1 d . . . . .
O15 O 0.0459(2) 0.05949(19) 0.71810(16) 0.0334(6) Uani 1 1 d . . . . .
O16 O 0.0367(2) -0.03462(16) 0.77543(14) 0.0255(5) Uani 1 1 d . . . . .
O17 O 0.4064(2) 0.70141(19) 0.80479(15) 0.0298(6) Uani 1 1 d . . . . .
C46 C 0.4924(3) 0.6858(2) 0.79332(19) 0.0217(7) Uani 1 1 d . . . . .
O18 O 0.5345(2) 0.70435(19) 0.74417(15) 0.0314(6) Uani 1 1 d . . . . .
C47 C 0.4653(3) 0.7446(3) 0.7019(2) 0.0359(9) Uani 1 1 d . . . . .
H47A H 0.5081 0.7752 0.6805 0.043 Uiso 1 1 calc R U . . .
H47B H 0.4269 0.7890 0.7341 0.043 Uiso 1 1 calc R U . . .
C48 C 0.3866(4) 0.6755(3) 0.6420(3) 0.0420(10) Uani 1 1 d . . . . .
O19 O 0.3842(4) 0.5975(2) 0.6318(2) 0.0590(10) Uani 1 1 d . . . . .
O20 O 0.3248(3) 0.7107(3) 0.6019(2) 0.0604(10) Uani 1 1 d . . . . .
H20 H 0.286(3) 0.656(4) 0.546(4) 0.091 Uiso 1 1 calc R U . . .
O21 O 0.7168(2) 0.58402(15) 0.77418(14) 0.0242(5) Uani 1 1 d . . . . .
C49 C 0.6818(3) 0.6439(2) 0.81636(18) 0.0183(6) Uani 1 1 d . . . . .
O22 O 0.73288(19) 0.72371(15) 0.85654(13) 0.0214(5) Uani 1 1 d . . . . .
C50 C 0.8325(3) 0.7414(2) 0.8397(2) 0.0232(7) Uani 1 1 d . . . . .
H50A H 0.8247 0.7226 0.7862 0.028 Uiso 1 1 calc R U . . .
H50B H 0.8879 0.7085 0.8579 0.028 Uiso 1 1 calc R U . . .
C51 C 0.8634(3) 0.8402(2) 0.87668(19) 0.0214(7) Uani 1 1 d . . . . .
O23 O 0.8283(2) 0.88529(16) 0.92979(14) 0.0246(5) Uani 1 1 d . . . . .
O24 O 0.9290(2) 0.86671(15) 0.84653(14) 0.0234(5) Uani 1 1 d . . . . .
Cu1 Cu 0.19576(5) 0.13433(4) 0.41427(3) 0.03265(16) Uani 1 1 d . . . . .
Cu2 Cu 0.97776(4) 0.98953(3) 0.88274(3) 0.01977(14) Uani 1 1 d . . . . .
O25 O 0.1488(3) 0.0071(2) 0.36914(17) 0.0385(7) Uani 1 1 d G . . . .
H25A H 0.1592 -0.0333 0.3941 0.064(18) Uiso 1 1 d G . . . .
H25B H 0.0831 -0.0157 0.3341 0.063(18) Uiso 1 1 d G . . . .
O26 O 0.3424(3) 0.1480(3) 0.37622(19) 0.0527(9) Uani 1 1 d G . . . .
H26A H 0.4000 0.1909 0.4077 0.14(4) Uiso 1 1 d G . . . .
H26B H 0.3238 0.1635 0.3340 0.09(2) Uiso 1 1 d G . . . .
O27 O 0.1020(3) 0.1514(2) 0.33412(17) 0.0404(7) Uani 1 1 d G . . . .
H27A H 0.0574 0.1033 0.2953 0.031(12) Uiso 1 1 d G . . . .
H27B H 0.0548 0.1962 0.3496 0.07(2) Uiso 1 1 d G . . . .
O28 O 0.3007(3) 0.1489(3) 0.2411(2) 0.0513(9) Uani 1 1 d G . . . .
H28A H 0.3455 0.1249 0.2071 0.077 Uiso 1 1 d G U . . .
H28B H 0.2388 0.1073 0.2229 0.077 Uiso 1 1 d G U . . .
O29 O 1.0929(2) 0.96868(15) 0.95420(13) 0.0221(5) Uani 1 1 d G . . . .
H29A H 1.0799 0.9274 0.9762 0.070(19) Uiso 1 1 d G . . . .
H29B H 1.1265 1.0208 0.9945 0.041(13) Uiso 1 1 d G . . . .
O30 O 0.1131(3) 0.2123(2) 0.6980(2) 0.0458(8) Uani 1 1 d G . . . .
H30A H 0.1330 0.1926 0.6515 0.069 Uiso 1 1 d G U . . .
H30B H 0.0916 0.1590 0.7034 0.069 Uiso 1 1 d G U . . .
O31 O 0.2197(4) 0.5897(3) 0.4855(2) 0.0787(14) Uani 1 1 d . . . . .
C52 C 0.2719(6) 0.5242(5) 0.4651(3) 0.0703(17) Uani 1 1 d . . . . .
H52 H 0.3402 0.5260 0.4942 0.084 Uiso 1 1 calc R U . . .
N01 N 0.2386(4) 0.4536(3) 0.4062(2) 0.0587(12) Uani 1 1 d . . . . .
C53 C 0.1383(5) 0.4477(5) 0.3601(3) 0.0709(18) Uani 1 1 d . . . . .
H53A H 0.0862 0.4118 0.3701 0.106 Uiso 1 1 calc R U . . .
H53B H 0.1440 0.4201 0.3089 0.106 Uiso 1 1 calc R U . . .
H53C H 0.1151 0.5072 0.3692 0.106 Uiso 1 1 calc R U . . .
C54 C 0.2998(7) 0.3780(4) 0.3859(3) 0.0727(19) Uani 1 1 d . . . . .
H54A H 0.3211 0.3710 0.3401 0.109 Uiso 1 1 calc R U . . .
H54B H 0.2565 0.3247 0.3794 0.109 Uiso 1 1 calc R U . . .
H54C H 0.3635 0.3872 0.4245 0.109 Uiso 1 1 calc R U . . .
O32 O 0.1875(3) 0.2630(2) 0.46778(16) 0.0393(7) Uani 1 1 d . . . . .
C55 C 0.2300(4) 0.3049(3) 0.5330(2) 0.0372(9) Uani 1 1 d . . . . .
H55 H 0.2866 0.2801 0.5551 0.045 Uiso 1 1 calc R U . . .
N02 N 0.2018(4) 0.3807(3) 0.5734(2) 0.0450(9) Uani 1 1 d . . . . .
C56 C 0.1169(5) 0.4240(4) 0.5451(3) 0.0600(15) Uani 1 1 d . . . . .
H56A H 0.0904 0.3902 0.4928 0.090 Uiso 1 1 calc R U . . .
H56B H 0.1438 0.4839 0.5524 0.090 Uiso 1 1 calc R U . . .
H56C H 0.0589 0.4273 0.5708 0.090 Uiso 1 1 calc R U . . .
C57 C 0.2529(5) 0.4230(3) 0.6502(3) 0.0556(14) Uani 1 1 d . . . . .
H57A H 0.3032 0.3843 0.6641 0.083 Uiso 1 1 calc R U . . .
H57B H 0.1987 0.4337 0.6798 0.083 Uiso 1 1 calc R U . . .
H57C H 0.2912 0.4794 0.6585 0.083 Uiso 1 1 calc R U . . .
O33A O 0.2273(8) -0.0982(8) 0.4446(7) 0.052(3) Uani 0.411(11) 1 d G U P A 1
C58A C 0.1855(8) -0.1551(6) 0.4591(7) 0.056(4) Uani 0.411(11) 1 d G U P A 1
H58A H 0.2111 -0.2229 0.4433 0.067 Uiso 0.411(11) 1 d G U P A 1
N03A N 0.1046(8) -0.1451(7) 0.4953(7) 0.054(4) Uani 0.411(11) 1 d G U P A 1
C59A C 0.0598(10) -0.0606(8) 0.5207(9) 0.070(5) Uani 0.411(11) 1 d G U P A 1
H59A H 0.1014 -0.0138 0.5055 0.106 Uiso 0.411(11) 1 d G U P A 1
H59B H 0.0690 -0.0351 0.5801 0.106 Uiso 0.411(11) 1 d G U P A 1
H59C H -0.0251 -0.0675 0.4957 0.106 Uiso 0.411(11) 1 d G U P A 1
C60A C 0.0601(16) -0.2175(11) 0.5100(14) 0.172(16) Uani 0.411(11) 1 d G U P A 1
H60A H -0.0248 -0.2332 0.4845 0.258 Uiso 0.411(11) 1 d G U P A 1
H60B H 0.1010 -0.2765 0.4881 0.258 Uiso 0.411(11) 1 d G U P A 1
H60C H 0.0691 -0.2008 0.5688 0.258 Uiso 0.411(11) 1 d G U P A 1
O33B O 0.1870(8) -0.0719(5) 0.4616(4) 0.065(3) Uani 0.589(11) 1 d G . P A 2
C58B C 0.1338(7) -0.1394(4) 0.4514(3) 0.059(3) Uani 0.589(11) 1 d G . P A 2
H58B H 0.0940 -0.1849 0.3959 0.071 Uiso 0.589(11) 1 d G U P A 2
N03B N 0.1158(6) -0.1684(4) 0.5041(4) 0.062(3) Uani 0.589(11) 1 d G . P A 2
C59B C 0.1615(14) -0.1176(9) 0.5807(4) 0.117(7) Uani 0.589(11) 1 d G . P A 2
H59D H 0.2074 -0.0588 0.5848 0.175 Uiso 0.589(11) 1 d G U P A 2
H59E H 0.2139 -0.1568 0.6046 0.175 Uiso 0.589(11) 1 d G U P A 2
H59F H 0.0988 -0.0977 0.6116 0.175 Uiso 0.589(11) 1 d G U P A 2
C60B C 0.0510(9) -0.2501(6) 0.4862(7) 0.077(4) Uani 0.589(11) 1 d G U P A 2
H60D H -0.0179 -0.2378 0.5119 0.116 Uiso 0.589(11) 1 d G U P A 2
H60E H 0.0221 -0.2811 0.4272 0.116 Uiso 0.589(11) 1 d G U P A 2
H60F H 0.0970 -0.2968 0.5048 0.116 Uiso 0.589(11) 1 d G U P A 2
O34 O 0.4575(4) 0.2963(4) 0.4833(3) 0.0812(14) Uani 1 1 d . U . . .
C61 C 0.5271(5) 0.2775(6) 0.5274(4) 0.0750(19) Uani 1 1 d . U . . .
H61 H 0.5524 0.2205 0.5125 0.090 Uiso 1 1 calc R U . . .
N04 N 0.5660(4) 0.3358(5) 0.5947(3) 0.0723(16) Uani 1 1 d . U . . .
C62 C 0.6466(8) 0.3138(11) 0.6436(5) 0.163(6) Uani 1 1 d . U . . .
H62A H 0.6398 0.2497 0.6316 0.244 Uiso 1 1 calc R U . . .
H62B H 0.6385 0.3446 0.6939 0.244 Uiso 1 1 calc R U . . .
H62C H 0.7168 0.3318 0.6388 0.244 Uiso 1 1 calc R U . . .
C63 C 0.5301(7) 0.4213(6) 0.6259(4) 0.093(2) Uani 1 1 d . U . . .
H63A H 0.4903 0.4383 0.5868 0.140 Uiso 1 1 calc R U . . .
H63B H 0.5916 0.4646 0.6534 0.140 Uiso 1 1 calc R U . . .
H63C H 0.4838 0.4196 0.6588 0.140 Uiso 1 1 calc R U . . .
O35 O 0.4305(4) 0.0944(3) 0.1447(3) 0.0715(12) Uani 1 1 d . . . . .
C64 C 0.4050(5) 0.0880(5) 0.0815(4) 0.0682(17) Uani 1 1 d . . . . .
H64 H 0.4018 0.1409 0.0718 0.082 Uiso 1 1 calc R U . . .
N05 N 0.3807(3) 0.0093(3) 0.0233(2) 0.0400(8) Uani 1 1 d . . . . .
C65 C 0.3476(5) 0.0066(7) -0.0500(4) 0.096(3) Uani 1 1 d . . . . .
H65A H 0.2699 -0.0033 -0.0649 0.144 Uiso 1 1 calc R U . . .
H65B H 0.3792 -0.0416 -0.0831 0.144 Uiso 1 1 calc R U . . .
H65C H 0.3712 0.0630 -0.0519 0.144 Uiso 1 1 calc R U . . .
C66 C 0.3730(6) -0.0709(4) 0.0369(4) 0.0680(17) Uani 1 1 d . . . . .
H66A H 0.4230 -0.0645 0.0824 0.102 Uiso 1 1 calc R U . . .
H66B H 0.3905 -0.1201 -0.0037 0.102 Uiso 1 1 calc R U . . .
H66C H 0.3004 -0.0829 0.0414 0.102 Uiso 1 1 calc R U . . .
O36 O -0.0291(3) 0.2763(2) 0.33281(19) 0.0563(10) Uani 1 1 d . . . . .
C67 C -0.0655(4) 0.2494(3) 0.2667(3) 0.0448(11) Uani 1 1 d . . . . .
H67 H -0.0512 0.1915 0.2384 0.054 Uiso 1 1 calc R U . . .
N06 N -0.1226(3) 0.2932(3) 0.2315(2) 0.0393(8) Uani 1 1 d . . . . .
C68 C -0.1484(5) 0.3829(3) 0.2692(3) 0.0535(13) Uani 1 1 d . . . . .
H68A H -0.2258 0.3841 0.2617 0.080 Uiso 1 1 calc R U . . .
H68B H -0.1192 0.4230 0.2496 0.080 Uiso 1 1 calc R U . . .
H68C H -0.1174 0.4019 0.3216 0.080 Uiso 1 1 calc R U . . .
C69 C -0.1593(5) 0.2564(4) 0.1529(3) 0.0559(14) Uani 1 1 d . . . . .
H69A H -0.1358 0.1970 0.1332 0.084 Uiso 1 1 calc R U . . .
H69B H -0.1298 0.2944 0.1316 0.084 Uiso 1 1 calc R U . . .
H69C H -0.2372 0.2529 0.1405 0.084 Uiso 1 1 calc R U . . .
O37 O 0.8385(2) 1.01772(17) 0.83461(15) 0.0288(6) Uani 1 1 d . . . . .
C70 C 0.8379(3) 1.0772(3) 0.8081(2) 0.0316(8) Uani 1 1 d . . . . .
H70 H 0.9047 1.1037 0.8093 0.038 Uiso 1 1 calc R U . . .
N07 N 0.7522(3) 1.1051(2) 0.7793(2) 0.0367(8) Uani 1 1 d . . . . .
C71 C 0.6452(4) 1.0722(4) 0.7772(4) 0.0587(14) Uani 1 1 d . . . . .
H71A H 0.6065 1.0441 0.7262 0.088 Uiso 1 1 calc R U . . .
H71B H 0.6074 1.1216 0.8031 0.088 Uiso 1 1 calc R U . . .
H71C H 0.6496 1.0288 0.8007 0.088 Uiso 1 1 calc R U . . .
C72 C 0.7610(5) 1.1721(3) 0.7486(3) 0.0482(12) Uani 1 1 d . . . . .
H72A H 0.7242 1.2230 0.7732 0.072 Uiso 1 1 calc R U . . .
H72B H 0.7284 1.1476 0.6962 0.072 Uiso 1 1 calc R U . . .
H72C H 0.8362 1.1910 0.7554 0.072 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 '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'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.201703709 2017
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
_geom_angle_publ_flag
C02 C01 C06 119.6(3) . . ?
C02 C01 C09 122.5(3) . . ?
C06 C01 C09 109.1(3) . . ?
C01 C02 C03 120.5(3) . . ?
C01 C02 C12 120.8(3) . . ?
C03 C02 C12 108.5(3) . . ?
C04 C03 C02 119.3(3) . . ?
C04 C03 C14 122.2(3) . . ?
C02 C03 C14 108.8(3) . . ?
C03 C04 C05 120.4(3) . . ?
C03 C04 C17 120.9(3) . . ?
C05 C04 C17 108.6(3) . . ?
C06 C05 C04 119.4(3) . . ?
C06 C05 C19 122.5(3) . . ?
C04 C05 C19 108.2(3) . . ?
C05 C06 C01 120.5(3) . . ?
C05 C06 C07 121.7(3) . . ?
C01 C06 C07 107.6(3) . . ?
C21 C07 C08 120.3(3) . . ?
C21 C07 C06 120.5(3) . . ?
C08 C07 C06 108.9(3) . . ?
C24 C08 C07 119.8(3) . . ?
C24 C08 C09 122.6(3) . . ?
C07 C08 C09 108.1(3) . . ?
C01 C09 C08 105.1(3) . . ?
C01 C09 C31 123.7(3) . . ?
C08 C09 C31 128.5(3) . . ?
C01 C09 C10 116.4(3) . . ?
C08 C09 C10 116.0(3) . . ?
C31 C09 C10 58.0(2) . . ?
C26 C10 C11 105.0(3) . . ?
C26 C10 C31 128.6(3) . . ?
C11 C10 C31 123.5(3) . . ?
C26 C10 C09 116.1(3) . . ?
C11 C10 C09 115.8(3) . . ?
C31 C10 C09 58.8(2) . . ?
C12 C11 C28 120.1(3) . . ?
C12 C11 C10 122.4(3) . . ?
C28 C11 C10 108.8(3) . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 C02 121.4(3) . . ?
C13 C12 C02 107.7(3) . . ?
C30 C13 C12 119.5(3) . . ?
C30 C13 C14 122.6(3) . . ?
C12 C13 C14 109.1(3) . . ?
C13 C14 C03 104.9(3) . . ?
C13 C14 C32 123.8(3) . . ?
C03 C14 C32 127.9(3) . . ?
C13 C14 C15 116.1(3) . . ?
C03 C14 C15 117.0(3) . . ?
C32 C14 C15 58.88(19) . . ?
C23 C15 C16 104.6(3) 2_667 . ?
C23 C15 C32 125.0(3) 2_667 . ?
C16 C15 C32 127.7(3) . . ?
C23 C15 C14 116.6(3) 2_667 . ?
C16 C15 C14 115.7(3) . . ?
C32 C15 C14 58.2(2) . . ?
C17 C16 C25 119.2(3) . 2_667 ?
C17 C16 C15 122.3(3) . . ?
C25 C16 C15 108.8(3) 2_667 . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 C04 121.5(3) . . ?
C18 C17 C04 108.3(3) . . ?
C27 C18 C17 120.0(3) 2_667 . ?
C27 C18 C19 122.6(3) 2_667 . ?
C17 C18 C19 108.6(3) . . ?
C05 C19 C18 105.1(3) . . ?
C05 C19 C33 127.8(3) . . ?
C18 C19 C33 124.1(3) . . ?
C05 C19 C20 115.7(3) . . ?
C18 C19 C20 116.7(3) . . ?
C33 C19 C20 58.38(19) . . ?
C21 C20 C29 105.1(3) . 2_667 ?
C21 C20 C33 128.6(3) . . ?
C29 C20 C33 123.4(3) 2_667 . ?
C21 C20 C19 116.9(3) . . ?
C29 C20 C19 115.5(3) 2_667 . ?
C33 C20 C19 58.50(19) . . ?
C07 C21 C22 119.2(3) . . ?
C07 C21 C20 122.3(3) . . ?
C22 C21 C20 108.9(3) . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 C30 120.7(3) . 2_667 ?
C21 C22 C30 108.1(3) . 2_667 ?
C22 C23 C24 119.8(3) . . ?
C22 C23 C15 122.4(3) . 2_667 ?
C24 C23 C15 109.2(3) . 2_667 ?
C08 C24 C23 120.1(3) . . ?
C08 C24 C25 121.1(3) . . ?
C23 C24 C25 108.1(3) . . ?
C26 C25 C16 121.0(3) . 2_667 ?
C26 C25 C24 120.9(3) . . ?
C16 C25 C24 108.2(3) 2_667 . ?
C25 C26 C27 119.1(3) . . ?
C25 C26 C10 122.8(3) . . ?
C27 C26 C10 108.4(3) . . ?
C18 C27 C26 120.5(3) 2_667 . ?
C18 C27 C28 120.1(3) 2_667 . ?
C26 C27 C28 108.6(3) . . ?
C29 C28 C11 119.9(3) . . ?
C29 C28 C27 121.6(3) . . ?
C11 C28 C27 108.0(3) . . ?
C28 C29 C30 120.0(3) . . ?
C28 C29 C20 122.7(3) . 2_667 ?
C30 C29 C20 108.9(3) . 2_667 ?
C13 C30 C29 120.0(3) . . ?
C13 C30 C22 121.0(3) . 2_667 ?
C29 C30 C22 107.9(3) . 2_667 ?
C37 C31 C10 118.0(3) . . ?
C37 C31 C34 113.8(3) . . ?
C10 C31 C34 116.0(3) . . ?
C37 C31 C09 118.4(3) . . ?
C10 C31 C09 63.2(2) . . ?
C34 C31 C09 118.4(3) . . ?
C40 C32 C14 119.1(3) . . ?
C40 C32 C15 118.8(3) . . ?
C14 C32 C15 62.9(2) . . ?
C40 C32 C43 114.5(3) . . ?
C14 C32 C43 116.0(3) . . ?
C15 C32 C43 116.1(3) . . ?
C46 C33 C20 118.8(3) . . ?
C46 C33 C49 114.1(3) . . ?
C20 C33 C49 116.3(3) . . ?
C46 C33 C19 117.9(3) . . ?
C20 C33 C19 63.1(2) . . ?
C49 C33 C19 117.4(3) . . ?
O01 C34 O02 124.5(3) . . ?
O01 C34 C31 124.3(3) . . ?
O02 C34 C31 111.2(3) . . ?
C34 O02 C35 113.0(3) . . ?
O02 C35 C36 114.6(3) . . ?
O02 C35 H35A 108.6 . . ?
C36 C35 H35A 108.6 . . ?
O02 C35 H35B 108.6 . . ?
C36 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
O03 C36 O04 124.8(5) . . ?
O03 C36 C35 119.4(4) . . ?
O04 C36 C35 115.9(4) . . ?
C36 O04 H04 109.5 . . ?
O05 C37 O06 125.4(3) . . ?
O05 C37 C31 124.5(3) . . ?
O06 C37 C31 110.1(3) . . ?
C37 O06 C38 113.6(3) . . ?
O06 C38 C39 113.4(3) . . ?
O06 C38 H38A 108.9 . . ?
C39 C38 H38A 108.9 . . ?
O06 C38 H38B 108.9 . . ?
C39 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
O07 C39 O08 127.7(3) . . ?
O07 C39 C38 121.2(3) . . ?
O08 C39 C38 111.2(3) . . ?
C39 O08 Cu2 122.3(2) . 2_677 ?
O09 C40 O10 125.3(3) . . ?
O09 C40 C32 124.8(3) . . ?
O10 C40 C32 109.8(3) . . ?
C40 O10 C41 114.7(3) . . ?
O10 C41 C42 114.2(4) . . ?
O10 C41 H41A 108.7 . . ?
C42 C41 H41A 108.7 . . ?
O10 C41 H41B 108.7 . . ?
C42 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
O11 C42 O12 126.1(4) . . ?
O11 C42 C41 123.1(4) . . ?
O12 C42 C41 110.9(4) . . ?
C42 O12 Cu1 124.4(3) . . ?
O13 C43 O14 125.6(3) . . ?
O13 C43 C32 124.1(3) . . ?
O14 C43 C32 110.3(3) . . ?
C43 O14 C44 116.1(3) . . ?
O14 C44 C45 110.6(3) . . ?
O14 C44 H44A 109.5 . . ?
C45 C44 H44A 109.5 . . ?
O14 C44 H44B 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
O15 C45 O16 125.8(3) . . ?
O15 C45 C44 120.5(3) . . ?
O16 C45 C44 113.7(3) . . ?
C45 O16 Cu2 124.3(2) . 1_445 ?
O17 C46 O18 125.5(3) . . ?
O17 C46 C33 125.1(3) . . ?
O18 C46 C33 109.4(3) . . ?
C46 O18 C47 114.7(3) . . ?
O18 C47 C48 110.2(4) . . ?
O18 C47 H47A 109.6 . . ?
C48 C47 H47A 109.6 . . ?
O18 C47 H47B 109.6 . . ?
C48 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
O19 C48 O20 125.4(5) . . ?
O19 C48 C47 123.5(4) . . ?
O20 C48 C47 111.0(4) . . ?
C48 O20 H20 109.5 . . ?
O21 C49 O22 125.7(3) . . ?
O21 C49 C33 125.6(3) . . ?
O22 C49 C33 108.8(3) . . ?
C49 O22 C50 115.8(3) . . ?
O22 C50 C51 107.4(3) . . ?
O22 C50 H50A 110.2 . . ?
C51 C50 H50A 110.2 . . ?
O22 C50 H50B 110.2 . . ?
C51 C50 H50B 110.2 . . ?
H50A C50 H50B 108.5 . . ?
O23 C51 O24 127.1(3) . . ?
O23 C51 C50 121.1(3) . . ?
O24 C51 C50 111.8(3) . . ?
C51 O24 Cu2 119.5(2) . . ?
O12 Cu1 O27 178.19(14) . . ?
O12 Cu1 O25 89.64(13) . . ?
O27 Cu1 O25 89.09(13) . . ?
O12 Cu1 O32 96.83(13) . . ?
O27 Cu1 O32 84.81(13) . . ?
O25 Cu1 O32 157.89(14) . . ?
O12 Cu1 O26 84.16(14) . . ?
O27 Cu1 O26 94.92(15) . . ?
O25 Cu1 O26 104.87(15) . . ?
O32 Cu1 O26 96.83(15) . . ?
O08 Cu2 O24 174.34(11) 2_677 . ?
O08 Cu2 O29 89.74(10) 2_677 . ?
O24 Cu2 O29 88.79(10) . . ?
O08 Cu2 O37 91.70(11) 2_677 . ?
O24 Cu2 O37 91.30(11) . . ?
O29 Cu2 O37 163.01(11) . . ?
O08 Cu2 O16 86.19(10) 2_677 1_665 ?
O24 Cu2 O16 89.11(10) . 1_665 ?
O29 Cu2 O16 108.80(10) . 1_665 ?
O37 Cu2 O16 88.19(11) . 1_665 ?
Cu1 O25 H25A 124.5 . . ?
Cu1 O25 H25B 122.3 . . ?
H25A O25 H25B 104.5 . . ?
Cu1 O26 H26A 120.4 . . ?
Cu1 O26 H26B 108.3 . . ?
H26A O26 H26B 104.5 . . ?
Cu1 O27 H27A 122.0 . . ?
Cu1 O27 H27B 113.2 . . ?
H27A O27 H27B 104.4 . . ?
H28A O28 H28B 104.5 . . ?
Cu2 O29 H29A 120.1 . . ?
Cu2 O29 H29B 115.1 . . ?
H29A O29 H29B 104.5 . . ?
H30A O30 H30B 104.5 . . ?
O31 C52 N01 124.2(6) . . ?
O31 C52 H52 117.9 . . ?
N01 C52 H52 117.9 . . ?
C52 N01 C53 120.4(6) . . ?
C52 N01 C54 122.5(6) . . ?
C53 N01 C54 117.1(6) . . ?
N01 C53 H53A 109.5 . . ?
N01 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N01 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N01 C54 H54A 109.5 . . ?
N01 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N01 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 O32 Cu1 124.8(3) . . ?
O32 C55 N02 124.4(4) . . ?
O32 C55 H55 117.8 . . ?
N02 C55 H55 117.8 . . ?
C55 N02 C56 122.2(4) . . ?
C55 N02 C57 120.6(4) . . ?
C56 N02 C57 117.2(4) . . ?
N02 C56 H56A 109.5 . . ?
N02 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N02 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N02 C57 H57A 109.5 . . ?
N02 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N02 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O33A C58A N03A 126.0 . . ?
O33A C58A H58A 121.9 . . ?
N03A C58A H58A 112.2 . . ?
C58A N03A C60A 121.8 . . ?
C58A N03A C59A 120.5 . . ?
C60A N03A C59A 117.7 . . ?
N03A C59A H59A 108.6 . . ?
N03A C59A H59B 110.7 . . ?
H59A C59A H59B 109.2 . . ?
N03A C59A H59C 110.6 . . ?
H59A C59A H59C 109.2 . . ?
H59B C59A H59C 108.5 . . ?
N03A C60A H60A 111.1 . . ?
N03A C60A H60B 109.8 . . ?
H60A C60A H60B 108.3 . . ?
N03A C60A H60C 111.0 . . ?
H60A C60A H60C 108.2 . . ?
H60B C60A H60C 108.3 . . ?
O33B C58B N03B 126.0 . . ?
O33B C58B H58B 121.9 . . ?
N03B C58B H58B 112.2 . . ?
C58B N03B C60B 121.8 . . ?
C58B N03B C59B 120.5 . . ?
C60B N03B C59B 117.7 . . ?
N03B C59B H59D 108.6 . . ?
N03B C59B H59E 110.6 . . ?
H59D C59B H59E 109.2 . . ?
N03B C59B H59F 110.7 . . ?
H59D C59B H59F 109.2 . . ?
H59E C59B H59F 108.5 . . ?
N03B C60B H60D 111.1 . . ?
N03B C60B H60E 109.8 . . ?
H60D C60B H60E 108.3 . . ?
N03B C60B H60F 111.0 . . ?
H60D C60B H60F 108.2 . . ?
H60E C60B H60F 108.3 . . ?
O34 C61 N04 121.5(8) . . ?
O34 C61 H61 119.3 . . ?
N04 C61 H61 119.3 . . ?
C61 N04 C62 120.6(8) . . ?
C61 N04 C63 125.1(6) . . ?
C62 N04 C63 114.2(7) . . ?
N04 C62 H62A 109.5 . . ?
N04 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N04 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N04 C63 H63A 109.5 . . ?
N04 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N04 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O35 C64 N05 124.1(6) . . ?
O35 C64 H64 118.0 . . ?
N05 C64 H64 118.0 . . ?
C64 N05 C66 118.8(5) . . ?
C64 N05 C65 121.1(6) . . ?
C66 N05 C65 119.5(6) . . ?
N05 C65 H65A 109.5 . . ?
N05 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N05 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N05 C66 H66A 109.5 . . ?
N05 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N05 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O36 C67 N06 126.0(5) . . ?
O36 C67 H67 117.0 . . ?
N06 C67 H67 117.0 . . ?
C67 N06 C69 121.8(4) . . ?
C67 N06 C68 121.8(4) . . ?
C69 N06 C68 116.4(4) . . ?
N06 C68 H68A 109.5 . . ?
N06 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N06 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N06 C69 H69A 109.5 . . ?
N06 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N06 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C70 O37 Cu2 119.3(3) . . ?
O37 C70 N07 125.0(4) . . ?
O37 C70 H70 117.5 . . ?
N07 C70 H70 117.5 . . ?
C70 N07 C72 120.3(4) . . ?
C70 N07 C71 122.6(4) . . ?
C72 N07 C71 117.1(4) . . ?
N07 C71 H71A 109.5 . . ?
N07 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N07 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N07 C72 H72A 109.5 . . ?
N07 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N07 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C01 C02 1.389(4) . ?
C01 C06 1.426(4) . ?
C01 C09 1.483(5) . ?
C02 C03 1.423(5) . ?
C02 C12 1.471(4) . ?
C03 C04 1.396(4) . ?
C03 C14 1.488(4) . ?
C04 C05 1.428(4) . ?
C04 C17 1.457(5) . ?
C05 C06 1.389(5) . ?
C05 C19 1.485(4) . ?
C06 C07 1.467(4) . ?
C07 C21 1.393(4) . ?
C07 C08 1.426(5) . ?
C08 C24 1.390(5) . ?
C08 C09 1.492(4) . ?
C09 C31 1.523(4) . ?
C09 C10 1.589(4) . ?
C10 C26 1.491(4) . ?
C10 C11 1.494(4) . ?
C10 C31 1.509(4) . ?
C11 C12 1.379(5) . ?
C11 C28 1.424(4) . ?
C12 C13 1.428(4) . ?
C13 C30 1.390(5) . ?
C13 C14 1.483(4) . ?
C14 C32 1.511(4) . ?
C14 C15 1.582(4) . ?
C15 C23 1.487(4) 2_667 ?
C15 C16 1.495(4) . ?
C15 C32 1.522(4) . ?
C16 C17 1.401(4) . ?
C16 C25 1.426(4) 2_667 ?
C17 C18 1.423(4) . ?
C18 C27 1.390(5) 2_667 ?
C18 C19 1.486(4) . ?
C19 C33 1.518(4) . ?
C19 C20 1.588(4) . ?
C20 C21 1.484(5) . ?
C20 C29 1.485(4) 2_667 ?
C20 C33 1.516(4) . ?
C21 C22 1.425(4) . ?
C22 C23 1.387(5) . ?
C22 C30 1.476(4) 2_667 ?
C23 C24 1.423(4) . ?
C23 C15 1.487(4) 2_667 ?
C24 C25 1.471(4) . ?
C25 C26 1.388(4) . ?
C25 C16 1.425(4) 2_667 ?
C26 C27 1.427(4) . ?
C27 C18 1.390(5) 2_667 ?
C27 C28 1.473(4) . ?
C28 C29 1.389(4) . ?
C29 C30 1.426(5) . ?
C29 C20 1.485(4) 2_667 ?
C30 C22 1.476(4) 2_667 ?
C31 C37 1.507(4) . ?
C31 C34 1.522(4) . ?
C32 C40 1.504(5) . ?
C32 C43 1.525(4) . ?
C33 C46 1.510(5) . ?
C33 C49 1.517(5) . ?
O01 C34 1.190(5) . ?
C34 O02 1.341(5) . ?
O02 C35 1.447(4) . ?
C35 C36 1.520(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 O03 1.196(6) . ?
C36 O04 1.284(6) . ?
O04 H04 0.98(7) . ?
O05 C37 1.201(4) . ?
C37 O06 1.337(4) . ?
O06 C38 1.444(4) . ?
C38 C39 1.518(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 O07 1.232(4) . ?
C39 O08 1.276(4) . ?
O08 Cu2 1.911(2) 2_677 ?
O09 C40 1.194(4) . ?
C40 O10 1.329(4) . ?
O10 C41 1.436(5) . ?
C41 C42 1.519(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O11 1.228(6) . ?
C42 O12 1.285(5) . ?
O12 Cu1 1.912(3) . ?
O13 C43 1.198(4) . ?
C43 O14 1.326(4) . ?
O14 C44 1.439(4) . ?
C44 C45 1.513(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O15 1.250(5) . ?
C45 O16 1.268(4) . ?
O16 Cu2 2.327(3) 1_445 ?
O17 C46 1.186(5) . ?
C46 O18 1.335(4) . ?
O18 C47 1.438(5) . ?
C47 C48 1.501(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 O19 1.210(6) . ?
C48 O20 1.307(6) . ?
O20 H20 1.16(8) . ?
O21 C49 1.197(4) . ?
C49 O22 1.335(4) . ?
O22 C50 1.439(4) . ?
C50 C51 1.517(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 O23 1.230(4) . ?
C51 O24 1.283(4) . ?
O24 Cu2 1.912(2) . ?
Cu1 O27 1.925(3) . ?
Cu1 O25 1.968(3) . ?
Cu1 O32 1.994(3) . ?
Cu1 O26 2.208(4) . ?
Cu2 O08 1.911(2) 2_677 ?
Cu2 O29 1.978(3) . ?
Cu2 O37 2.006(3) . ?
Cu2 O16 2.327(3) 1_665 ?
O25 H25A 0.9584 . ?
O25 H25B 0.9584 . ?
O26 H26A 0.9584 . ?
O26 H26B 0.9583 . ?
O27 H27A 0.9586 . ?
O27 H27B 0.9584 . ?
O28 H28A 0.9584 . ?
O28 H28B 0.9584 . ?
O29 H29A 0.9584 . ?
O29 H29B 0.9584 . ?
O30 H30A 0.9584 . ?
O30 H30B 0.9584 . ?
O31 C52 1.251(8) . ?
C52 N01 1.307(8) . ?
C52 H52 0.9500 . ?
N01 C53 1.415(8) . ?
N01 C54 1.444(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O32 C55 1.243(5) . ?
C55 N02 1.309(6) . ?
C55 H55 0.9500 . ?
N02 C56 1.444(7) . ?
N02 C57 1.453(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
O33A C58A 1.2164 . ?
C58A N03A 1.3624 . ?
C58A H58A 1.1055 . ?
N03A C60A 1.4503 . ?
N03A C59A 1.4533 . ?
C59A H59A 1.0879 . ?
C59A H59B 1.0950 . ?
C59A H59C 1.0951 . ?
C60A H60A 1.0953 . ?
C60A H60B 1.0909 . ?
C60A H60C 1.0953 . ?
O33B C58B 1.2164 . ?
C58B N03B 1.3625 . ?
C58B H58B 1.1055 . ?
N03B C60B 1.4503 . ?
N03B C59B 1.4533 . ?
C59B H59D 1.0878 . ?
C59B H59E 1.0950 . ?
C59B H59F 1.0951 . ?
C60B H60D 1.0952 . ?
C60B H60E 1.0910 . ?
C60B H60F 1.0953 . ?
O34 C61 1.256(8) . ?
C61 N04 1.331(9) . ?
C61 H61 0.9500 . ?
N04 C62 1.427(10) . ?
N04 C63 1.429(11) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
O35 C64 1.215(8) . ?
C64 N05 1.366(8) . ?
C64 H64 0.9500 . ?
N05 C66 1.435(7) . ?
N05 C65 1.437(7) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O36 C67 1.227(6) . ?
C67 N06 1.314(6) . ?
C67 H67 0.9500 . ?
N06 C69 1.448(6) . ?
N06 C68 1.458(6) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
O37 C70 1.263(5) . ?
C70 N07 1.309(5) . ?
C70 H70 0.9500 . ?
N07 C72 1.449(6) . ?
N07 C71 1.459(7) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
