# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_C20UB217_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1820975'
_audit_update_record             
;
2018-04-04 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H44 Cu N2 O8, C36 H42 Cu N2 O7'
_chemical_formula_sum            'C72 H86 Cu2 N4 O15'
_chemical_formula_weight         1374.52

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   52.0046(17)
_cell_length_b                   5.9991(2)
_cell_length_c                   21.5105(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.359(2)
_cell_angle_gamma                90
_cell_volume                     6710.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5901
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      25.93

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             2896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    0.704
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6123
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
The isolated crystals were very thin ,
being poorly diffracting. Other attempts of crystallization were 
done, but no single crystals of better quality were obtained.

;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14428
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.350
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.671
_diffrn_measured_fraction_theta_full 0.657
_diffrn_reflns_Laue_measured_fraction_max 0.671
_diffrn_reflns_Laue_measured_fraction_full 0.657
_diffrn_reflns_point_group_measured_fraction_max 0.671
_diffrn_reflns_point_group_measured_fraction_full 0.657
_reflns_number_total             4433
_reflns_number_gt                3034
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0534P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4433
_refine_ls_number_parameters     439
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1338
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cu1A Cu 0.2500 0.7500 0.5000 0.0089(2) Uani 1 2 d S . P . .
O1A O 0.28045(5) 0.5780(5) 0.52821(14) 0.0121(7) Uani 1 1 d . . . . .
O2A O 0.30889(6) 0.8555(5) 0.53844(15) 0.0160(7) Uani 1 1 d . . . . .
O3A O 0.42441(6) -0.0534(5) 0.65137(16) 0.0193(7) Uani 1 1 d . . . . .
H3AO H 0.4311 -0.0173 0.6855 0.029 Uiso 1 1 calc R U . . .
O4A O 0.23377(6) 0.3918(5) 0.46305(16) 0.0129(7) Uani 1 1 d D . . . .
H4AA H 0.2194(4) 0.452(6) 0.458(2) 0.016 Uiso 1 1 d D U . . .
H4AB H 0.2290(8) 0.259(3) 0.466(2) 0.016 Uiso 1 1 d D U . . .
N1A N 0.23372(7) 0.7118(6) 0.58414(18) 0.0135(8) Uani 1 1 d . . . . .
C1A C 0.30308(8) 0.6528(7) 0.53971(19) 0.0104(9) Uani 1 1 d . . . . .
C2A C 0.32269(7) 0.4846(7) 0.55529(19) 0.0118(9) Uani 1 1 d . . . . .
H2A H 0.3193 0.3326 0.5459 0.014 Uiso 1 1 calc R U . . .
C3A C 0.34501(8) 0.5382(7) 0.5821(2) 0.0131(10) Uani 1 1 d . . . . .
H3A H 0.3478 0.6917 0.5907 0.016 Uiso 1 1 calc R U . . .
C4A C 0.36564(8) 0.3850(7) 0.5997(2) 0.0114(9) Uani 1 1 d . . . . .
C5A C 0.36771(8) 0.1699(8) 0.5745(2) 0.0150(9) Uani 1 1 d . . . . .
H5A H 0.3554 0.1205 0.5448 0.018 Uiso 1 1 calc R U . . .
C6A C 0.38734(8) 0.0299(7) 0.5922(2) 0.0142(10) Uani 1 1 d . . . . .
H6A H 0.3885 -0.1142 0.5741 0.017 Uiso 1 1 calc R U . . .
C7A C 0.40557(8) 0.0959(7) 0.6363(2) 0.0136(10) Uani 1 1 d . . . . .
C8A C 0.40423(8) 0.3079(7) 0.6608(2) 0.0151(10) Uani 1 1 d . . . . .
H8A H 0.4167 0.3564 0.6902 0.018 Uiso 1 1 calc R U . . .
C9A C 0.38445(8) 0.4511(7) 0.6423(2) 0.0131(10) Uani 1 1 d . . . . .
H9A H 0.3838 0.5972 0.6593 0.016 Uiso 1 1 calc R U . . .
C10A C 0.21953(8) 0.8745(7) 0.6102(2) 0.0128(10) Uani 1 1 d . . . . .
H10A H 0.2180 1.0130 0.5891 0.015 Uiso 1 1 calc R U . . .
C11A C 0.20722(8) 0.8479(7) 0.6662(2) 0.0145(9) Uani 1 1 d . . . . .
H11A H 0.1975 0.9681 0.6827 0.017 Uiso 1 1 calc R U . . .
C12A C 0.20870(8) 0.6482(7) 0.6991(2) 0.0109(9) Uani 1 1 d . . . . .
C13A C 0.22379(8) 0.4837(8) 0.6724(2) 0.0189(11) Uani 1 1 d . . . . .
H13A H 0.2258 0.3442 0.6927 0.023 Uiso 1 1 calc R U . . .
C14A C 0.23597(8) 0.5210(7) 0.6163(2) 0.0142(9) Uani 1 1 d . . . . .
H14A H 0.2464 0.4058 0.5998 0.017 Uiso 1 1 calc R U . . .
C15A C 0.19515(9) 0.6191(7) 0.7615(2) 0.0190(12) Uani 1 1 d . . . . .
C16A C 0.21087(11) 0.7381(9) 0.8103(2) 0.0273(12) Uani 1 1 d . . . . .
H16 H 0.2276 0.6647 0.8148 0.041 Uiso 1 1 calc R U . . .
H15B H 0.2018 0.7335 0.8501 0.041 Uiso 1 1 calc R U . . .
H15C H 0.2134 0.8936 0.7978 0.041 Uiso 1 1 calc R U . . .
C17A C 0.19274(11) 0.3724(8) 0.7792(3) 0.0286(14) Uani 1 1 d . . . . .
H17 H 0.1828 0.2937 0.7471 0.043 Uiso 1 1 calc R U . . .
H16B H 0.1839 0.3596 0.8192 0.043 Uiso 1 1 calc R U . . .
H16C H 0.2099 0.3062 0.7826 0.043 Uiso 1 1 calc R U . . .
C18A C 0.16786(9) 0.7199(8) 0.7584(2) 0.0214(11) Uani 1 1 d . . . . .
H18 H 0.1691 0.8828 0.7568 0.032 Uiso 1 1 calc R U . . .
H17B H 0.1582 0.6755 0.7954 0.032 Uiso 1 1 calc R U . . .
H17C H 0.1590 0.6654 0.7211 0.032 Uiso 1 1 calc R U . . .
Cu1B Cu 0.5000 0.58196(11) 0.2500 0.00866(19) Uani 1 2 d S T P . .
O1B O 0.46555(5) 0.6052(5) 0.28672(14) 0.0139(7) Uani 1 1 d . . . . .
O2B O 0.45771(5) 0.9413(5) 0.24400(15) 0.0153(7) Uani 1 1 d . . . . .
O3B O 0.31956(6) 1.1223(5) 0.44004(17) 0.0201(8) Uani 1 1 d . . . . .
H3BO H 0.3165(6) 1.023(8) 0.466(3) 0.030 Uiso 1 1 calc R U . . .
O4B O 0.5000 0.2138(7) 0.2500 0.0157(10) Uani 1 2 d S T P . .
H4BA H 0.5138(9) 0.136(8) 0.257(3) 0.024 Uiso 1 1 d . U . . .
N1B N 0.51445(6) 0.6099(5) 0.33625(16) 0.0092(8) Uani 1 1 d . . . . .
C1B C 0.45184(8) 0.7806(7) 0.2793(2) 0.0148(10) Uani 1 1 d . . . . .
C2B C 0.42716(8) 0.7862(7) 0.3138(2) 0.0165(10) Uani 1 1 d . . . . .
H2B H 0.4219 0.6581 0.3363 0.020 Uiso 1 1 calc R U . . .
C3B C 0.41227(8) 0.9671(8) 0.3137(2) 0.0179(10) Uani 1 1 d . . . . .
H3B H 0.4178 1.0882 0.2886 0.021 Uiso 1 1 calc R U . . .
C4B C 0.38827(8) 0.9999(8) 0.3480(2) 0.0147(9) Uani 1 1 d . . . . .
C5B C 0.37798(8) 0.8416(8) 0.3877(2) 0.0174(10) Uani 1 1 d . . . . .
H5B H 0.3869 0.7046 0.3934 0.021 Uiso 1 1 calc R U . . .
C6B C 0.35525(9) 0.8761(7) 0.4194(2) 0.0178(10) Uani 1 1 d . . . . .
H6B H 0.3487 0.7646 0.4463 0.021 Uiso 1 1 calc R U . . .
C7B C 0.34209(8) 1.0773(7) 0.4112(2) 0.0165(10) Uani 1 1 d . . . . .
C8B C 0.35213(9) 1.2406(7) 0.3719(2) 0.0189(11) Uani 1 1 d . . . . .
H8B H 0.3434 1.3781 0.3664 0.023 Uiso 1 1 calc R U . . .
C9B C 0.37495(9) 1.2010(7) 0.3410(2) 0.0174(10) Uani 1 1 d . . . . .
H9B H 0.3817 1.3128 0.3144 0.021 Uiso 1 1 calc R U . . .
C10B C 0.50884(8) 0.7865(7) 0.3724(2) 0.0136(10) Uani 1 1 d . . . . .
H10B H 0.4964 0.8900 0.3577 0.016 Uiso 1 1 calc R U . . .
C11B C 0.52013(9) 0.8247(7) 0.4290(2) 0.0162(10) Uani 1 1 d . . . . .
H11B H 0.5153 0.9521 0.4524 0.019 Uiso 1 1 calc R U . . .
C12B C 0.53858(7) 0.6790(7) 0.45252(19) 0.0087(8) Uani 1 1 d . . . . .
C13B C 0.54388(8) 0.4936(7) 0.41606(19) 0.0124(9) Uani 1 1 d . . . . .
H13B H 0.5558 0.3849 0.4304 0.015 Uiso 1 1 calc R U . . .
C14B C 0.53191(8) 0.4665(7) 0.3590(2) 0.0132(10) Uani 1 1 d . . . . .
H14B H 0.5363 0.3399 0.3347 0.016 Uiso 1 1 calc R U . . .
C15B C 0.55118(8) 0.7213(7) 0.5153(2) 0.0137(10) Uani 1 1 d . . . . .
C16B C 0.53252(9) 0.6456(8) 0.5666(2) 0.0226(11) Uani 1 1 d . . . . .
H15D H 0.5167 0.7341 0.5641 0.034 Uiso 1 1 calc R U . . .
H15E H 0.5406 0.6670 0.6074 0.034 Uiso 1 1 calc R U . . .
H15F H 0.5284 0.4876 0.5608 0.034 Uiso 1 1 calc R U . . .
C17B C 0.55720(9) 0.9697(7) 0.5227(2) 0.0189(10) Uani 1 1 d . . . . .
H17D H 0.5670 1.0215 0.4868 0.028 Uiso 1 1 calc R U . . .
H17E H 0.5673 0.9928 0.5607 0.028 Uiso 1 1 calc R U . . .
H17F H 0.5411 1.0539 0.5254 0.028 Uiso 1 1 calc R U . . .
C18B C 0.57645(9) 0.5898(7) 0.5227(2) 0.0177(10) Uani 1 1 d . . . . .
H16D H 0.5869 0.6077 0.4852 0.026 Uiso 1 1 calc R U . . .
H16E H 0.5726 0.4315 0.5289 0.026 Uiso 1 1 calc R U . . .
H16F H 0.5860 0.6464 0.5588 0.026 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu1A O1A 1.982(3) . ?
Cu1A O1A 1.982(3) 7_566 ?
Cu1A N1A 2.016(3) . ?
Cu1A N1A 2.016(3) 7_566 ?
Cu1A O4A 2.440(3) 7_566 ?
Cu1A O4A 2.440(3) . ?
O1A C1A 1.282(6) . ?
O2A C1A 1.253(5) . ?
O3A C7A 1.365(5) . ?
O3A H3AO 0.8400 . ?
O4A H4AA 0.837(10) . ?
O4A H4AB 0.834(10) . ?
N1A C14A 1.343(6) . ?
N1A C10A 1.347(5) . ?
C1A C2A 1.472(6) . ?
C2A C3A 1.332(6) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.461(6) . ?
C3A H3A 0.9500 . ?
C4A C9A 1.394(6) . ?
C4A C5A 1.404(6) . ?
C5A C6A 1.374(6) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.395(7) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.379(6) . ?
C8A C9A 1.396(6) . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.377(6) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.394(6) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.387(6) . ?
C12A C15A 1.530(5) . ?
C13A C14A 1.383(6) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.506(8) . ?
C15A C17A 1.534(6) . ?
C15A C18A 1.544(7) . ?
C16A H16 0.9800 . ?
C16A H15B 0.9800 . ?
C16A H15C 0.9800 . ?
C17A H17 0.9800 . ?
C17A H16B 0.9800 . ?
C17A H16C 0.9800 . ?
C18A H18 0.9800 . ?
C18A H17B 0.9800 . ?
C18A H17C 0.9800 . ?
Cu1B O1B 1.968(3) . ?
Cu1B O1B 1.968(3) 2_655 ?
Cu1B N1B 2.004(4) 2_655 ?
Cu1B N1B 2.004(4) . ?
Cu1B O4B 2.209(4) . ?
O1B C1B 1.280(5) . ?
O2B C1B 1.266(5) . ?
O3B C7B 1.356(5) . ?
O3B H3BO 0.83(6) . ?
O4B H4BA 0.87(5) . ?
N1B C14B 1.341(6) . ?
N1B C10B 1.347(5) . ?
C1B C2B 1.486(5) . ?
C2B C3B 1.334(6) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.467(5) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.387(6) . ?
C4B C9B 1.399(7) . ?
C5B C6B 1.383(6) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.399(6) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.397(6) . ?
C8B C9B 1.384(6) . ?
C8B H8B 0.9500 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.368(7) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.392(7) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.389(6) . ?
C12B C15B 1.518(6) . ?
C13B C14B 1.382(6) . ?
C13B H13B 0.9500 . ?
C14B H14B 0.9500 . ?
C15B C17B 1.531(6) . ?
C15B C18B 1.540(6) . ?
C15B C16B 1.542(6) . ?
C16B H15D 0.9800 . ?
C16B H15E 0.9800 . ?
C16B H15F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H16D 0.9800 . ?
C18B H16E 0.9800 . ?
C18B H16F 0.9800 . ?

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
O1A Cu1A O1A 180.00(10) . 7_566 ?
O1A Cu1A N1A 90.30(14) . . ?
O1A Cu1A N1A 89.70(14) 7_566 . ?
O1A Cu1A N1A 89.70(14) . 7_566 ?
O1A Cu1A N1A 90.30(14) 7_566 7_566 ?
N1A Cu1A N1A 180.0 . 7_566 ?
O1A Cu1A O4A 94.86(12) . 7_566 ?
O1A Cu1A O4A 85.14(12) 7_566 7_566 ?
N1A Cu1A O4A 87.36(13) . 7_566 ?
N1A Cu1A O4A 92.64(13) 7_566 7_566 ?
O1A Cu1A O4A 85.15(12) . . ?
O1A Cu1A O4A 94.85(12) 7_566 . ?
N1A Cu1A O4A 92.64(13) . . ?
N1A Cu1A O4A 87.36(13) 7_566 . ?
O4A Cu1A O4A 180.0 7_566 . ?
C1A O1A Cu1A 127.4(3) . . ?
C7A O3A H3AO 109.5 . . ?
Cu1A O4A H4AA 88(3) . . ?
Cu1A O4A H4AB 156(4) . . ?
H4AA O4A H4AB 99(3) . . ?
C14A N1A C10A 116.7(3) . . ?
C14A N1A Cu1A 121.6(3) . . ?
C10A N1A Cu1A 121.7(3) . . ?
O2A C1A O1A 123.8(4) . . ?
O2A C1A C2A 120.2(4) . . ?
O1A C1A C2A 116.0(4) . . ?
C3A C2A C1A 122.2(4) . . ?
C3A C2A H2A 118.9 . . ?
C1A C2A H2A 118.9 . . ?
C2A C3A C4A 126.6(4) . . ?
C2A C3A H3A 116.7 . . ?
C4A C3A H3A 116.7 . . ?
C9A C4A C5A 117.4(4) . . ?
C9A C4A C3A 120.2(4) . . ?
C5A C4A C3A 122.4(4) . . ?
C6A C5A C4A 120.9(5) . . ?
C6A C5A H5A 119.5 . . ?
C4A C5A H5A 119.5 . . ?
C5A C6A C7A 121.0(4) . . ?
C5A C6A H6A 119.5 . . ?
C7A C6A H6A 119.5 . . ?
O3A C7A C8A 123.5(5) . . ?
O3A C7A C6A 117.4(4) . . ?
C8A C7A C6A 119.1(4) . . ?
C7A C8A C9A 119.9(5) . . ?
C7A C8A H8A 120.1 . . ?
C9A C8A H8A 120.1 . . ?
C4A C9A C8A 121.7(4) . . ?
C4A C9A H9A 119.2 . . ?
C8A C9A H9A 119.2 . . ?
N1A C10A C11A 122.6(4) . . ?
N1A C10A H10A 118.7 . . ?
C11A C10A H10A 118.7 . . ?
C10A C11A C12A 121.3(4) . . ?
C10A C11A H11A 119.4 . . ?
C12A C11A H11A 119.4 . . ?
C13A C12A C11A 115.5(4) . . ?
C13A C12A C15A 123.2(4) . . ?
C11A C12A C15A 121.3(4) . . ?
C14A C13A C12A 120.6(4) . . ?
C14A C13A H13A 119.7 . . ?
C12A C13A H13A 119.7 . . ?
N1A C14A C13A 123.2(4) . . ?
N1A C14A H14A 118.4 . . ?
C13A C14A H14A 118.4 . . ?
C16A C15A C12A 107.9(4) . . ?
C16A C15A C17A 109.2(5) . . ?
C12A C15A C17A 111.5(3) . . ?
C16A C15A C18A 109.8(4) . . ?
C12A C15A C18A 110.2(4) . . ?
C17A C15A C18A 108.2(4) . . ?
C15A C16A H16 109.5 . . ?
C15A C16A H15B 109.5 . . ?
H16 C16A H15B 109.5 . . ?
C15A C16A H15C 109.5 . . ?
H16 C16A H15C 109.5 . . ?
H15B C16A H15C 109.5 . . ?
C15A C17A H17 109.5 . . ?
C15A C17A H16B 109.5 . . ?
H17 C17A H16B 109.5 . . ?
C15A C17A H16C 109.5 . . ?
H17 C17A H16C 109.5 . . ?
H16B C17A H16C 109.5 . . ?
C15A C18A H18 109.5 . . ?
C15A C18A H17B 109.5 . . ?
H18 C18A H17B 109.5 . . ?
C15A C18A H17C 109.5 . . ?
H18 C18A H17C 109.5 . . ?
H17B C18A H17C 109.5 . . ?
O1B Cu1B O1B 171.86(17) . 2_655 ?
O1B Cu1B N1B 91.64(13) . 2_655 ?
O1B Cu1B N1B 87.68(13) 2_655 2_655 ?
O1B Cu1B N1B 87.69(13) . . ?
O1B Cu1B N1B 91.63(13) 2_655 . ?
N1B Cu1B N1B 170.40(18) 2_655 . ?
O1B Cu1B O4B 94.07(8) . . ?
O1B Cu1B O4B 94.07(8) 2_655 . ?
N1B Cu1B O4B 94.80(9) 2_655 . ?
N1B Cu1B O4B 94.80(9) . . ?
C1B O1B Cu1B 121.1(2) . . ?
C7B O3B H3BO 109.5 . . ?
Cu1B O4B H4BA 122(3) . . ?
C14B N1B C10B 116.3(4) . . ?
C14B N1B Cu1B 122.3(3) . . ?
C10B N1B Cu1B 121.2(3) . . ?
O2B C1B O1B 124.4(3) . . ?
O2B C1B C2B 119.6(4) . . ?
O1B C1B C2B 116.0(4) . . ?
C3B C2B C1B 121.4(4) . . ?
C3B C2B H2B 119.3 . . ?
C1B C2B H2B 119.3 . . ?
C2B C3B C4B 127.1(4) . . ?
C2B C3B H3B 116.4 . . ?
C4B C3B H3B 116.4 . . ?
C5B C4B C9B 117.7(4) . . ?
C5B C4B C3B 123.5(4) . . ?
C9B C4B C3B 118.9(4) . . ?
C6B C5B C4B 122.3(4) . . ?
C6B C5B H5B 118.8 . . ?
C4B C5B H5B 118.8 . . ?
C5B C6B C7B 119.1(4) . . ?
C5B C6B H6B 120.4 . . ?
C7B C6B H6B 120.4 . . ?
O3B C7B C8B 117.7(4) . . ?
O3B C7B C6B 122.5(4) . . ?
C8B C7B C6B 119.8(4) . . ?
C9B C8B C7B 119.7(4) . . ?
C9B C8B H8B 120.2 . . ?
C7B C8B H8B 120.2 . . ?
C8B C9B C4B 121.4(4) . . ?
C8B C9B H9B 119.3 . . ?
C4B C9B H9B 119.3 . . ?
N1B C10B C11B 123.5(4) . . ?
N1B C10B H10B 118.2 . . ?
C11B C10B H10B 118.2 . . ?
C10B C11B C12B 120.6(4) . . ?
C10B C11B H11B 119.7 . . ?
C12B C11B H11B 119.7 . . ?
C13B C12B C11B 115.9(4) . . ?
C13B C12B C15B 123.4(4) . . ?
C11B C12B C15B 120.7(4) . . ?
C14B C13B C12B 120.3(4) . . ?
C14B C13B H13B 119.8 . . ?
C12B C13B H13B 119.8 . . ?
N1B C14B C13B 123.3(4) . . ?
N1B C14B H14B 118.3 . . ?
C13B C14B H14B 118.3 . . ?
C12B C15B C17B 110.0(4) . . ?
C12B C15B C18B 111.7(4) . . ?
C17B C15B C18B 108.3(4) . . ?
C12B C15B C16B 108.5(4) . . ?
C17B C15B C16B 109.9(4) . . ?
C18B C15B C16B 108.4(4) . . ?
C15B C16B H15D 109.5 . . ?
C15B C16B H15E 109.5 . . ?
H15D C16B H15E 109.5 . . ?
C15B C16B H15F 109.5 . . ?
H15D C16B H15F 109.5 . . ?
H15E C16B H15F 109.5 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C15B C18B H16D 109.5 . . ?
C15B C18B H16E 109.5 . . ?
H16D C18B H16E 109.5 . . ?
C15B C18B H16F 109.5 . . ?
H16D C18B H16F 109.5 . . ?
H16E C18B H16F 109.5 . . ?

_refine_diff_density_max         0.829
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.104

_shelxl_version_number           2012-9

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_C20TB194_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1820977'
_audit_update_record             
;
2018-04-04 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H32 Cu N2 O6, 2(C H4 O)'
_chemical_formula_sum            'C42 H40 Cu N2 O8'
_chemical_formula_weight         764.30

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.7498(5)
_cell_length_b                   10.8664(5)
_cell_length_c                   15.2007(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.000(2)
_cell_angle_gamma                90
_cell_volume                     1874.66(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.42

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             798
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.397
_exptl_crystal_size_mid          0.373
_exptl_crystal_size_min          0.284
_exptl_absorpt_coefficient_mu    0.639
_shelx_estimated_absorpt_T_min   0.786
_shelx_estimated_absorpt_T_max   0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6782
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22324
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.536
_diffrn_reflns_theta_max         26.424
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3801
_reflns_number_gt                3391
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0464P)²+1.3582P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3801
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cu1 Cu 0.000000 0.500000 0.500000 0.01466(10) Uani 1 2 d S . P . .
O1 O 0.06627(10) 0.38052(11) 0.42988(8) 0.0189(3) Uani 1 1 d . . . . .
O2 O 0.10145(13) 0.22226(12) 0.52751(10) 0.0289(3) Uani 1 1 d . . . . .
O3 O 0.53763(11) 0.13383(12) 0.13770(9) 0.0221(3) Uani 1 1 d . . . . .
H3A H 0.5515(17) 0.1951(19) 0.1033(16) 0.033 Uiso 1 1 calc R U . . .
N1 N 0.16242(12) 0.56382(13) 0.55441(10) 0.0169(3) Uani 1 1 d . . . . .
C1 C 0.11291(15) 0.27792(16) 0.45738(12) 0.0189(4) Uani 1 1 d . . . . .
C2 C 0.18925(16) 0.22002(17) 0.40495(13) 0.0226(4) Uani 1 1 d . . . . .
H2 H 0.217302 0.138670 0.419799 0.027 Uiso 1 1 calc R U . . .
C3 C 0.21936(15) 0.27916(17) 0.33772(12) 0.0200(4) Uani 1 1 d . . . . .
H3 H 0.183852 0.357388 0.321901 0.024 Uiso 1 1 calc R U . . .
C4 C 0.30068(15) 0.23817(17) 0.28518(12) 0.0191(4) Uani 1 1 d . . . . .
C5 C 0.32413(16) 0.31651(17) 0.21921(12) 0.0211(4) Uani 1 1 d . . . . .
H5 H 0.285211 0.393808 0.208542 0.025 Uiso 1 1 calc R U . . .
C6 C 0.40292(16) 0.28454(17) 0.16862(12) 0.0209(4) Uani 1 1 d . . . . .
H6 H 0.417524 0.339326 0.124074 0.025 Uiso 1 1 calc R U . . .
C7 C 0.46013(15) 0.17121(16) 0.18410(12) 0.0189(4) Uani 1 1 d . . . . .
C8 C 0.43669(16) 0.09068(16) 0.24924(12) 0.0202(4) Uani 1 1 d . . . . .
H8 H 0.474687 0.012856 0.259325 0.024 Uiso 1 1 calc R U . . .
C9 C 0.35880(15) 0.12420(16) 0.29850(12) 0.0194(4) Uani 1 1 d . . . . .
H9 H 0.343900 0.068927 0.342643 0.023 Uiso 1 1 calc R U . . .
C10 C 0.19820(15) 0.59536(17) 0.64268(12) 0.0204(4) Uani 1 1 d . . . . .
H10 H 0.148206 0.578732 0.681369 0.024 Uiso 1 1 calc R U . . .
C11 C 0.30578(16) 0.65135(19) 0.67880(13) 0.0251(4) Uani 1 1 d . . . . .
H11 H 0.330183 0.670883 0.741814 0.030 Uiso 1 1 calc R U . . .
C12 C 0.37759(16) 0.67866(18) 0.62220(13) 0.0244(4) Uani 1 1 d . . . . .
H12 H 0.450649 0.719473 0.645726 0.029 Uiso 1 1 calc R U . . .
C13 C 0.34202(15) 0.64587(17) 0.53033(12) 0.0192(4) Uani 1 1 d . . . . .
C14 C 0.23434(14) 0.58636(16) 0.50041(12) 0.0168(3) Uani 1 1 d . . . . .
H14 H 0.210296 0.560277 0.438714 0.020 Uiso 1 1 calc R U . . .
C15 C 0.41413(15) 0.67537(18) 0.46619(13) 0.0225(4) Uani 1 1 d . . . . .
C16 C 0.46950(17) 0.7907(2) 0.47147(14) 0.0296(4) Uani 1 1 d . . . . .
H16 H 0.460449 0.848865 0.515817 0.036 Uiso 1 1 calc R U . . .
C17 C 0.53748(19) 0.8199(2) 0.41198(15) 0.0374(5) Uani 1 1 d . . . . .
H17 H 0.575409 0.897668 0.416067 0.045 Uiso 1 1 calc R U . . .
C18 C 0.55000(19) 0.7358(2) 0.34678(16) 0.0384(5) Uani 1 1 d . . . . .
H18 H 0.596738 0.755737 0.306292 0.046 Uiso 1 1 calc R U . . .
C19 C 0.49430(19) 0.6221(2) 0.34046(15) 0.0347(5) Uani 1 1 d . . . . .
H19 H 0.502522 0.564787 0.295311 0.042 Uiso 1 1 calc R U . . .
C20 C 0.42649(17) 0.59194(19) 0.40007(13) 0.0261(4) Uani 1 1 d . . . . .
H20 H 0.388578 0.514118 0.395516 0.031 Uiso 1 1 calc R U . . .
O4 O 0.23541(17) 0.03167(18) 0.62257(15) 0.0507(5) Uani 1 1 d . . . . .
H4O H 0.2037(16) 0.088(3) 0.588(2) 0.076 Uiso 1 1 calc R U . . .
C21 C 0.1520(3) -0.0605(2) 0.6236(3) 0.0679(10) Uani 1 1 d . . . . .
H21A H 0.141626 -0.112087 0.569169 0.102 Uiso 1 1 calc R U . . .
H21B H 0.076559 -0.022356 0.624041 0.102 Uiso 1 1 calc R U . . .
H21C H 0.179496 -0.111416 0.678156 0.102 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu1 O1 1.9640(12) . ?
Cu1 O1 1.9640(12) 3_566 ?
Cu1 N1 1.9975(14) . ?
Cu1 N1 1.9975(14) 3_566 ?
O1 C1 1.265(2) . ?
O2 C1 1.263(2) . ?
O3 C7 1.351(2) . ?
O3 H3A 0.89(3) . ?
N1 C10 1.342(2) . ?
N1 C14 1.344(2) . ?
C1 C2 1.485(2) . ?
C2 C3 1.330(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.464(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(3) . ?
C4 C9 1.403(3) . ?
C5 C6 1.392(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.401(3) . ?
C8 C9 1.373(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.382(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(2) . ?
C13 C15 1.483(2) . ?
C14 H14 0.9500 . ?
C15 C20 1.389(3) . ?
C15 C16 1.405(3) . ?
C16 C17 1.389(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
O4 C21 1.404(3) . ?
O4 H4O 0.83(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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
O1 Cu1 O1 180.0 . 3_566 ?
O1 Cu1 N1 89.07(5) . . ?
O1 Cu1 N1 90.93(5) 3_566 . ?
O1 Cu1 N1 90.93(5) . 3_566 ?
O1 Cu1 N1 89.07(5) 3_566 3_566 ?
N1 Cu1 N1 180.0 . 3_566 ?
C1 O1 Cu1 127.03(11) . . ?
C7 O3 H3A 109.5 . . ?
C10 N1 C14 118.69(15) . . ?
C10 N1 Cu1 121.40(12) . . ?
C14 N1 Cu1 119.64(11) . . ?
O2 C1 O1 124.71(16) . . ?
O2 C1 C2 117.47(16) . . ?
O1 C1 C2 117.80(16) . . ?
C3 C2 C1 121.68(17) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 127.79(17) . . ?
C2 C3 H3 116.1 . . ?
C4 C3 H3 116.1 . . ?
C5 C4 C9 117.55(16) . . ?
C5 C4 C3 118.96(16) . . ?
C9 C4 C3 123.48(17) . . ?
C6 C5 C4 121.85(17) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 119.21(17) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
O3 C7 C6 122.59(16) . . ?
O3 C7 C8 117.62(16) . . ?
C6 C7 C8 119.79(16) . . ?
C9 C8 C7 120.02(17) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C4 121.57(17) . . ?
C8 C9 H9 119.2 . . ?
C4 C9 H9 119.2 . . ?
N1 C10 C11 121.81(16) . . ?
N1 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C12 119.30(17) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 119.61(17) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 117.25(16) . . ?
C14 C13 C15 120.84(16) . . ?
C12 C13 C15 121.90(16) . . ?
N1 C14 C13 123.26(16) . . ?
N1 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
C20 C15 C16 119.34(18) . . ?
C20 C15 C13 121.29(17) . . ?
C16 C15 C13 119.37(18) . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.1(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 120.2(2) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C21 O4 H4O 109.5 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         0.360
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.076

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_C20VB27_0m_b1
_database_code_depnum_ccdc_archive 'CCDC 1820978'
_audit_update_record             
;
2018-04-04 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C80 H64 Cu2 N4 O12, C40 H32 Cu N2 O6, 1.5(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C121.50 H106 Cu3 N6 O21.50'
_chemical_formula_weight         2184.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.9562(6)
_cell_length_b                   15.7183(7)
_cell_length_c                   16.1429(7)
_cell_angle_alpha                78.243(2)
_cell_angle_beta                 71.856(2)
_cell_angle_gamma                66.888(2)
_cell_volume                     2860.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      24.39

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.772
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    0.623
_shelx_estimated_absorpt_T_min   0.645
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6937
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66591
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.589
_diffrn_reflns_theta_max         26.405
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11678
_reflns_number_gt                7793
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
 We have eliminated all potential causes of this alert, but the minimum and maximum
 residual electron density still remains more negative and positive than normally expected,
 the names of the nearest atoms to this minimum and their distances from the minimum are :
Highest peak    1.75  at  0.3797  0.8338  0.4805  [  0.85 A from C4 ]
 Deepest hole   -1.98  at  0.3380  0.8449  0.4487  [  0.06 A from C4 ]
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1267P)²+10.3452P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11678
_refine_ls_number_parameters     698
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0832
_refine_ls_wR_factor_ref         0.2534
_refine_ls_wR_factor_gt          0.2201
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cu1 Cu 0.53110(6) 0.44267(4) 0.59617(4) 0.02947(19) Uani 1 1 d . . . . .
O1 O 0.6608(4) 0.4231(3) 0.6422(2) 0.0429(10) Uani 1 1 d . . . . .
O2 O 0.6212(4) 0.3164(3) 0.7469(3) 0.0440(10) Uani 1 1 d . . . . .
O3 O 0.4079(3) 0.4717(2) 0.5370(2) 0.0299(8) Uani 1 1 d . . . . .
O4 O 0.3310(5) 0.3832(4) 0.6429(3) 0.0630(15) Uani 1 1 d . . . . .
O5 O 1.2597(4) 0.2130(3) 0.8676(3) 0.0552(12) Uani 1 1 d . . . . .
H5O H 1.300527 0.239463 0.831644 0.066 Uiso 1 1 calc R U . . .
O6 O -0.0748(5) 0.3565(4) 0.3357(3) 0.0737(17) Uani 1 1 d . . . . .
H6O H -0.041351 0.357815 0.283425 0.088 Uiso 1 1 calc R U . . .
N1 N 0.6161(4) 0.3178(3) 0.5479(3) 0.0326(10) Uani 1 1 d . . . . .
N2 N 0.4383(4) 0.5557(3) 0.6613(3) 0.0328(10) Uani 1 1 d . . . . .
C1 C 0.7113(6) 0.3066(5) 0.4817(5) 0.0609(9) Uani 1 1 d . . . . .
H1 H 0.732692 0.358160 0.457912 0.073 Uiso 1 1 calc R U . . .
C2 C 0.7793(6) 0.2242(4) 0.4466(5) 0.0609(9) Uani 1 1 d . . . . .
H2 H 0.843951 0.221304 0.399749 0.073 Uiso 1 1 calc R U . . .
C3 C 0.7527(6) 0.1465(5) 0.4800(5) 0.0609(9) Uani 1 1 d . . . . .
C4 C 0.6623(6) 0.1558(5) 0.5546(5) 0.0609(9) Uani 1 1 d . . . . .
H4 H 0.649619 0.103179 0.587256 0.073 Uiso 1 1 calc R U . . .
C5 C 0.5902(6) 0.2429(4) 0.5813(5) 0.0609(9) Uani 1 1 d . . . . .
H5 H 0.521217 0.248601 0.624353 0.073 Uiso 1 1 calc R U . . .
C6 C 0.8085(8) 0.0646(5) 0.4236(6) 0.047(3) Uani 0.5 1 d G . P A 1
C7 C 0.9280(9) 0.0279(7) 0.4128(7) 0.056(4) Uani 0.5 1 d G . P A 1
H7 H 0.963402 0.056477 0.434761 0.067 Uiso 0.5 1 calc R U P A 1
C8 C 0.9947(8) -0.0514(8) 0.3691(8) 0.075(7) Uani 0.5 1 d G . P A 1
H8 H 1.074652 -0.075938 0.361825 0.090 Uiso 0.5 1 calc R U P A 1
C9 C 0.9418(12) -0.0941(6) 0.3362(8) 0.086(6) Uani 0.5 1 d G . P A 1
H9 H 0.986432 -0.147166 0.306985 0.103 Uiso 0.5 1 calc R U P A 1
C10 C 0.8223(12) -0.0574(7) 0.3471(7) 0.093(6) Uani 0.5 1 d G . P A 1
H10A H 0.786960 -0.085980 0.325082 0.111 Uiso 0.5 1 calc R U P A 1
C11 C 0.7557(8) 0.0219(7) 0.3908(7) 0.064(4) Uani 0.5 1 d G . P A 1
H11 H 0.675708 0.046435 0.398018 0.077 Uiso 0.5 1 calc R U P A 1
C6' C 0.8396(6) 0.0504(4) 0.4600(5) 0.027(2) Uani 0.5 1 d G . P A 2
C7' C 0.8667(7) -0.0250(5) 0.5218(3) 0.039(3) Uani 0.5 1 d G . P A 2
H7' H 0.834425 -0.017351 0.581175 0.047 Uiso 0.5 1 calc R U P A 2
C8' C 0.9419(7) -0.1118(4) 0.4950(4) 0.046(3) Uani 0.5 1 d G . P A 2
H8' H 0.959993 -0.162163 0.536349 0.056 Uiso 0.5 1 calc R U P A 2
C9' C 0.9901(7) -0.1232(4) 0.4063(5) 0.046(3) Uani 0.5 1 d G . P A 2
H9' H 1.040429 -0.181222 0.388310 0.056 Uiso 0.5 1 calc R U P A 2
C10' C 0.9631(8) -0.0478(5) 0.3444(4) 0.041(4) Uani 0.5 1 d G . P A 2
H10' H 0.995296 -0.055468 0.285097 0.050 Uiso 0.5 1 calc R U P A 2
C11' C 0.8878(8) 0.0389(4) 0.3713(4) 0.036(2) Uani 0.5 1 d G . P A 2
H11' H 0.869728 0.089345 0.329922 0.043 Uiso 0.5 1 calc R U P A 2
C12 C 0.4818(5) 0.6231(4) 0.6534(3) 0.0351(12) Uani 1 1 d . . . . .
H12 H 0.555995 0.615553 0.617589 0.042 Uiso 1 1 calc R U . . .
C13 C 0.4213(5) 0.7022(4) 0.6960(3) 0.0347(12) Uani 1 1 d . . . . .
H13 H 0.454154 0.747347 0.687507 0.042 Uiso 1 1 calc R U . . .
C14 C 0.3113(5) 0.7155(4) 0.7517(3) 0.0318(12) Uani 1 1 d . . . . .
C15 C 0.2661(5) 0.6458(4) 0.7585(3) 0.0364(13) Uani 1 1 d . . . . .
H15 H 0.192074 0.651684 0.793793 0.044 Uiso 1 1 calc R U . . .
C16 C 0.3306(5) 0.5694(4) 0.7133(3) 0.0369(13) Uani 1 1 d . . . . .
H16 H 0.298332 0.524436 0.718678 0.044 Uiso 1 1 calc R U . . .
C17 C 0.2455(5) 0.7968(4) 0.8024(3) 0.0333(12) Uani 1 1 d . . . . .
C18 C 0.3025(6) 0.8420(4) 0.8272(4) 0.0470(15) Uani 1 1 d . . . . .
H18 H 0.382995 0.823059 0.808570 0.056 Uiso 1 1 calc R U . . .
C19 C 0.2410(7) 0.9148(5) 0.8792(5) 0.064(2) Uani 1 1 d . . . . .
H19 H 0.280486 0.943385 0.896677 0.077 Uiso 1 1 calc R U . . .
C20 C 0.1223(7) 0.9452(5) 0.9051(5) 0.064(2) Uani 1 1 d . . . . .
H20 H 0.080914 0.996029 0.937805 0.076 Uiso 1 1 calc R U . . .
C21 C 0.0660(6) 0.9012(6) 0.8830(5) 0.065(2) Uani 1 1 d . . . . .
H21 H -0.014539 0.920653 0.902339 0.079 Uiso 1 1 calc R U . . .
C22 C 0.1260(6) 0.8269(5) 0.8315(5) 0.060(2) Uani 1 1 d . . . . .
H22 H 0.085393 0.797404 0.816743 0.072 Uiso 1 1 calc R U . . .
C23 C 0.6845(5) 0.3619(4) 0.7051(4) 0.0393(13) Uani 1 1 d . . . . .
C24 C 0.7958(5) 0.3491(4) 0.7247(4) 0.0395(13) Uani 1 1 d . . . . .
H24 H 0.838405 0.385158 0.689847 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8374(5) 0.2916(4) 0.7865(4) 0.0393(13) Uani 1 1 d . . . . .
H25 H 0.793504 0.256553 0.821350 0.047 Uiso 1 1 calc R U . . .
C26 C 0.9465(5) 0.2762(4) 0.8070(4) 0.0403(13) Uani 1 1 d . . . . .
C27 C 0.9888(7) 0.2022(5) 0.8648(5) 0.0594(19) Uani 1 1 d . . . . .
H27 H 0.945783 0.163966 0.891465 0.071 Uiso 1 1 calc R U . . .
C28 C 1.0908(7) 0.1830(5) 0.8845(5) 0.0586(19) Uani 1 1 d . . . . .
H28 H 1.116255 0.132338 0.923840 0.070 Uiso 1 1 calc R U . . .
C29 C 1.1564(6) 0.2379(5) 0.8464(4) 0.0457(14) Uani 1 1 d . . . . .
C30 C 1.1164(5) 0.3145(5) 0.7906(4) 0.0425(14) Uani 1 1 d . . . . .
H30 H 1.159004 0.353292 0.765812 0.051 Uiso 1 1 calc R U . . .
C31 C 1.0115(5) 0.3335(4) 0.7715(3) 0.0393(13) Uani 1 1 d . . . . .
H31 H 0.984319 0.385654 0.734056 0.047 Uiso 1 1 calc R U . . .
C32 C 0.3338(5) 0.4299(4) 0.5711(4) 0.0399(14) Uani 1 1 d . . . . .
C33 C 0.2564(5) 0.4390(4) 0.5175(4) 0.0396(14) Uani 1 1 d . . . . .
H33 H 0.253971 0.481887 0.468342 0.048 Uiso 1 1 calc R U . . .
C34 C 0.1895(5) 0.3878(5) 0.5371(4) 0.0488(17) Uani 1 1 d . . . . .
H34 H 0.185378 0.352074 0.590746 0.059 Uiso 1 1 calc R U . . .
C35 C 0.1223(6) 0.3825(6) 0.4824(4) 0.0599(8) Uani 1 1 d . . . . .
C36 C 0.1333(6) 0.4179(6) 0.3963(4) 0.0599(8) Uani 1 1 d . . . . .
H36 H 0.184781 0.449549 0.371442 0.072 Uiso 1 1 calc R U . . .
C37 C 0.0720(6) 0.4087(6) 0.3456(4) 0.0599(8) Uani 1 1 d . . . . .
H37 H 0.085086 0.431005 0.286728 0.072 Uiso 1 1 calc R U . . .
C38 C -0.0096(6) 0.3662(6) 0.3818(4) 0.0599(8) Uani 1 1 d . . . . .
C39 C -0.0275(6) 0.3359(6) 0.4679(4) 0.0599(8) Uani 1 1 d . . . . .
H39 H -0.084404 0.309674 0.493908 0.072 Uiso 1 1 calc R U . . .
C40 C 0.0374(6) 0.3433(6) 0.5178(4) 0.0599(8) Uani 1 1 d . . . . .
H40 H 0.023660 0.321293 0.576692 0.072 Uiso 1 1 calc R U . . .
Cu2 Cu 0.000000 0.500000 0.000000 0.0352(3) Uani 1 2 d S . P . .
O7 O 0.0828(3) 0.3704(3) 0.0299(3) 0.0404(9) Uani 1 1 d . . . . .
O8 O -0.0069(4) 0.4017(3) 0.1678(3) 0.0489(11) Uani 1 1 d . . . . .
O9 O 0.4058(4) -0.2014(3) 0.1153(3) 0.0608(13) Uani 1 1 d . . . . .
H9O H 0.386317 -0.226288 0.164412 0.073 Uiso 1 1 calc R U . . .
N3 N 0.1442(4) 0.5273(3) -0.0166(3) 0.0344(10) Uani 1 1 d . . . . .
C41 C 0.1414(5) 0.6079(4) 0.0024(4) 0.0372(12) Uani 1 1 d . . . . .
H41 H 0.070208 0.650496 0.028507 0.045 Uiso 1 1 calc R U . . .
C42 C 0.2395(5) 0.6300(4) -0.0150(3) 0.0363(12) Uani 1 1 d . . . . .
H42 H 0.233294 0.686250 -0.000137 0.044 Uiso 1 1 calc R U . . .
C43 C 0.3480(5) 0.5686(4) -0.0548(3) 0.0340(12) Uani 1 1 d . . . . .
C44 C 0.3496(5) 0.4858(4) -0.0728(4) 0.0380(13) Uani 1 1 d . . . . .
H44 H 0.419725 0.441802 -0.098559 0.046 Uiso 1 1 calc R U . . .
C45 C 0.2482(5) 0.4678(4) -0.0530(4) 0.0378(13) Uani 1 1 d . . . . .
H45 H 0.252594 0.411127 -0.065689 0.045 Uiso 1 1 calc R U . . .
C46 C 0.4546(5) 0.5930(4) -0.0797(3) 0.0324(12) Uani 1 1 d . . . . .
C47 C 0.5547(5) 0.5427(5) -0.1394(4) 0.0470(16) Uani 1 1 d . . . . .
H47 H 0.555297 0.492561 -0.162008 0.056 Uiso 1 1 calc R U . . .
C48 C 0.6527(6) 0.5670(6) -0.1651(4) 0.0559(18) Uani 1 1 d . . . . .
H48 H 0.718612 0.532876 -0.204651 0.067 Uiso 1 1 calc R U . . .
C49 C 0.6534(6) 0.6413(5) -0.1325(4) 0.0497(16) Uani 1 1 d . . . . .
H49 H 0.718712 0.658319 -0.151057 0.060 Uiso 1 1 calc R U . . .
C50 C 0.5551(5) 0.6907(4) -0.0715(5) 0.0488(16) Uani 1 1 d . . . . .
H50 H 0.555125 0.740442 -0.048554 0.059 Uiso 1 1 calc R U . . .
C51 C 0.4574(5) 0.6657(4) -0.0450(4) 0.0432(14) Uani 1 1 d . . . . .
H51 H 0.392885 0.698088 -0.003354 0.052 Uiso 1 1 calc R U . . .
C52 C 0.0601(5) 0.3462(4) 0.1126(4) 0.0401(14) Uani 1 1 d . . . . .
C53 C 0.1137(5) 0.2470(4) 0.1426(4) 0.0451(15) Uani 1 1 d . . . . .
H53 H 0.095424 0.226830 0.201833 0.054 Uiso 1 1 calc R U . . .
C54 C 0.1870(5) 0.1877(5) 0.0858(4) 0.0440(15) Uani 1 1 d . . . . .
H54 H 0.205487 0.212915 0.028161 0.053 Uiso 1 1 calc R U . . .
C55 C 0.2444(5) 0.0852(4) 0.1013(4) 0.0454(15) Uani 1 1 d . . . . .
C56 C 0.2146(6) 0.0323(5) 0.1785(5) 0.0568(17) Uani 1 1 d . . . . .
H56 H 0.157850 0.061553 0.225929 0.068 Uiso 1 1 calc R U . . .
C57 C 0.2686(6) -0.0641(5) 0.1860(4) 0.0540(17) Uani 1 1 d . . . . .
H57 H 0.248391 -0.098709 0.238377 0.065 Uiso 1 1 calc R U . . .
C58 C 0.3523(6) -0.1083(4) 0.1154(4) 0.0474(15) Uani 1 1 d . . . . .
C59 C 0.3821(6) -0.0549(5) 0.0385(5) 0.0546(17) Uani 1 1 d . . . . .
H59 H 0.439207 -0.083550 -0.009093 0.065 Uiso 1 1 calc R U . . .
C60 C 0.3277(6) 0.0401(5) 0.0321(5) 0.0523(16) Uani 1 1 d . . . . .
H60 H 0.347889 0.074603 -0.020317 0.063 Uiso 1 1 calc R U . . .
O10 O 0.5057(15) 0.0231(11) 0.6870(11) 0.056(2) Uani 0.25 1 d D . P B 1
H10 H 0.550445 -0.024990 0.664918 0.067 Uiso 0.25 1 calc R U P B 1
C61 C 0.490(2) 0.0082(17) 0.7837(12) 0.056(2) Uani 0.25 1 d D . P B 1
H61A H 0.409(3) 0.023(9) 0.8109(17) 0.084 Uiso 0.25 1 d D U P C 1
H61B H 0.520(11) 0.048(7) 0.799(2) 0.084 Uiso 0.25 1 d D U P D 1
H61C H 0.533(10) -0.056(3) 0.798(2) 0.084 Uiso 0.25 1 d D U P E 1
O11 O 0.4322(14) 0.1262(11) 0.3883(12) 0.056(2) Uani 0.25 1 d D . P F 1
H11O H 0.492817 0.116334 0.349349 0.067 Uiso 0.25 1 calc R U P F 1
C62 C 0.3344(18) 0.1777(17) 0.3506(18) 0.056(2) Uani 0.25 1 d D . P F 1
H62A H 0.357815 0.170399 0.289174 0.084 Uiso 0.25 1 calc R U P F 1
H62B H 0.308363 0.242355 0.358905 0.084 Uiso 0.25 1 calc R U P F 1
H62C H 0.272371 0.154522 0.378928 0.084 Uiso 0.25 1 calc R U P F 1
O12 O 0.3755(15) 0.1817(11) 0.6265(12) 0.056(2) Uani 0.25 1 d D . P G 1
H12O H 0.431549 0.145755 0.644410 0.067 Uiso 0.25 1 calc R U P G 1
C63 C 0.370(2) 0.1456(16) 0.5503(14) 0.056(2) Uani 0.25 1 d D . P G 1
H63A H 0.417(11) 0.081(3) 0.551(6) 0.084 Uiso 0.25 1 d D U P H 1
H63B H 0.400(12) 0.179(7) 0.4983(13) 0.084 Uiso 0.25 1 d D U P I 1
H63C H 0.291(3) 0.155(10) 0.556(5) 0.084 Uiso 0.25 1 d D U P J 1
O1W O 0.6216(4) 0.6753(4) 0.2043(4) 0.0666(14) Uani 1 1 d D . . . .
H1WA H 0.555(3) 0.677(6) 0.210(4) 0.080 Uiso 1 1 d D U . . .
H1WB H 0.625(6) 0.668(6) 0.256(2) 0.080 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu1 O1 1.937(4) . ?
Cu1 O3 1.967(3) . ?
Cu1 N2 2.002(4) . ?
Cu1 N1 2.016(4) . ?
Cu1 O3 2.378(3) 2_666 ?
O1 C23 1.270(7) . ?
O2 C23 1.247(7) . ?
O3 C32 1.294(6) . ?
O4 C32 1.236(7) . ?
O5 C29 1.370(7) . ?
O5 H5O 0.8200 . ?
O6 C38 1.353(8) . ?
O6 H6O 0.8200 . ?
N1 C5 1.314(7) . ?
N1 C1 1.334(8) . ?
N2 C16 1.344(7) . ?
N2 C12 1.350(6) . ?
C1 C2 1.366(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.360(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(9) . ?
C3 C6' 1.514(8) . ?
C3 C6 1.531(10) . ?
C4 C5 1.385(9) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 C11 1.3900 . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 C10 1.3900 . ?
C9 H9 0.9300 . ?
C10 C11 1.3900 . ?
C10 H10A 0.9300 . ?
C11 H11 0.9300 . ?
C6' C7' 1.3900 . ?
C6' C11' 1.3900 . ?
C7' C8' 1.3900 . ?
C7' H7' 0.9300 . ?
C8' C9' 1.3900 . ?
C8' H8' 0.9300 . ?
C9' C10' 1.3900 . ?
C9' H9' 0.9300 . ?
C10' C11' 1.3900 . ?
C10' H10' 0.9300 . ?
C11' H11' 0.9300 . ?
C12 C13 1.371(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.405(7) . ?
C14 C17 1.471(7) . ?
C15 C16 1.365(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.380(8) . ?
C17 C18 1.385(8) . ?
C18 C19 1.382(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.368(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.339(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.392(9) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.501(8) . ?
C24 C25 1.298(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.469(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.378(9) . ?
C26 C31 1.391(8) . ?
C27 C28 1.359(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.371(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.374(9) . ?
C30 C31 1.391(8) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.468(8) . ?
C33 C34 1.332(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.452(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.373(10) . ?
C35 C40 1.384(8) . ?
C36 C37 1.366(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.385(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.353(10) . ?
C39 C40 1.380(9) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
Cu2 O7 1.934(4) . ?
Cu2 O7 1.934(4) 2_565 ?
Cu2 N3 2.004(4) . ?
Cu2 N3 2.004(4) 2_565 ?
O7 C52 1.285(7) . ?
O8 C52 1.244(8) . ?
O9 C58 1.352(8) . ?
O9 H9O 0.8200 . ?
N3 C45 1.334(7) . ?
N3 C41 1.348(7) . ?
C41 C42 1.377(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.395(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.382(8) . ?
C43 C46 1.491(7) . ?
C44 C45 1.380(7) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C51 1.388(8) . ?
C46 C47 1.401(8) . ?
C47 C48 1.385(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.379(9) . ?
C48 H48 0.9300 . ?
C49 C50 1.397(9) . ?
C49 H49 0.9300 . ?
C50 C51 1.387(8) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53 1.483(8) . ?
C53 C54 1.314(9) . ?
C53 H53 0.9300 . ?
C54 C55 1.491(9) . ?
C54 H54 0.9300 . ?
C55 C60 1.374(10) . ?
C55 C56 1.386(9) . ?
C56 C57 1.396(9) . ?
C56 H56 0.9300 . ?
C57 C58 1.385(9) . ?
C57 H57 0.9300 . ?
C58 C59 1.388(9) . ?
C59 C60 1.376(10) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
O10 C61 1.492(9) . ?
O10 H10 0.8200 . ?
C61 H61A 0.954(9) . ?
C61 H61B 0.954(9) . ?
C61 H61C 0.955(9) . ?
O11 C62 1.451(10) . ?
O11 H11O 0.8200 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
O12 C63 1.484(9) . ?
O12 H12O 0.8200 . ?
C63 H63A 0.957(9) . ?
C63 H63B 0.954(9) . ?
C63 H63C 0.957(9) . ?
O1W H1WA 0.83(2) . ?
O1W H1WB 0.84(2) . ?

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
O1 Cu1 O3 172.88(16) . . ?
O1 Cu1 N2 89.88(18) . . ?
O3 Cu1 N2 90.25(16) . . ?
O1 Cu1 N1 89.30(18) . . ?
O3 Cu1 N1 91.64(16) . . ?
N2 Cu1 N1 171.17(17) . . ?
O1 Cu1 O3 96.19(15) . 2_666 ?
O3 Cu1 O3 76.70(13) . 2_666 ?
N2 Cu1 O3 93.96(15) . 2_666 ?
N1 Cu1 O3 94.87(15) . 2_666 ?
C23 O1 Cu1 121.5(4) . . ?
C32 O3 Cu1 116.5(4) . . ?
C32 O3 Cu1 138.9(4) . 2_666 ?
Cu1 O3 Cu1 103.30(13) . 2_666 ?
C29 O5 H5O 109.5 . . ?
C38 O6 H6O 109.5 . . ?
C5 N1 C1 116.2(5) . . ?
C5 N1 Cu1 124.7(4) . . ?
C1 N1 Cu1 118.9(4) . . ?
C16 N2 C12 116.9(5) . . ?
C16 N2 Cu1 122.5(3) . . ?
C12 N2 Cu1 120.6(4) . . ?
N1 C1 C2 124.2(6) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C3 C2 C1 120.1(6) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 115.4(6) . . ?
C2 C3 C6' 121.8(6) . . ?
C4 C3 C6' 119.0(6) . . ?
C2 C3 C6 117.6(6) . . ?
C4 C3 C6 125.9(6) . . ?
C3 C4 C5 120.6(6) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 122.1(6) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C7 C6 C11 120.0 . . ?
C7 C6 C3 110.6(7) . . ?
C11 C6 C3 129.2(7) . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C6 120.0 . . ?
C10 C11 H11 120.0 . . ?
C6 C11 H11 120.0 . . ?
C7' C6' C11' 120.0 . . ?
C7' C6' C3 125.3(5) . . ?
C11' C6' C3 114.6(5) . . ?
C6' C7' C8' 120.0 . . ?
C6' C7' H7' 120.0 . . ?
C8' C7' H7' 120.0 . . ?
C9' C8' C7' 120.0 . . ?
C9' C8' H8' 120.0 . . ?
C7' C8' H8' 120.0 . . ?
C10' C9' C8' 120.0 . . ?
C10' C9' H9' 120.0 . . ?
C8' C9' H9' 120.0 . . ?
C9' C10' C11' 120.0 . . ?
C9' C10' H10' 120.0 . . ?
C11' C10' H10' 120.0 . . ?
C10' C11' C6' 120.0 . . ?
C10' C11' H11' 120.0 . . ?
C6' C11' H11' 120.0 . . ?
N2 C12 C13 122.8(5) . . ?
N2 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C14 120.6(5) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 116.1(5) . . ?
C13 C14 C17 122.6(5) . . ?
C15 C14 C17 121.2(5) . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
N2 C16 C15 123.3(5) . . ?
N2 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C22 C17 C18 117.8(5) . . ?
C22 C17 C14 121.4(5) . . ?
C18 C17 C14 120.7(5) . . ?
C19 C18 C17 120.8(6) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 120.3(6) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 119.6(6) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 121.1(6) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C21 120.4(6) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
O2 C23 O1 123.3(5) . . ?
O2 C23 C24 122.9(5) . . ?
O1 C23 C24 113.8(5) . . ?
C25 C24 C23 125.2(6) . . ?
C25 C24 H24 117.4 . . ?
C23 C24 H24 117.4 . . ?
C24 C25 C26 126.9(6) . . ?
C24 C25 H25 116.6 . . ?
C26 C25 H25 116.6 . . ?
C27 C26 C31 116.7(6) . . ?
C27 C26 C25 120.0(6) . . ?
C31 C26 C25 123.4(5) . . ?
C28 C27 C26 122.5(6) . . ?
C28 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C27 C28 C29 120.3(6) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
O5 C29 C28 117.1(6) . . ?
O5 C29 C30 123.4(6) . . ?
C28 C29 C30 119.5(6) . . ?
C29 C30 C31 119.5(6) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C26 C31 C30 121.4(6) . . ?
C26 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
O4 C32 O3 122.1(5) . . ?
O4 C32 C33 122.4(5) . . ?
O3 C32 C33 115.4(5) . . ?
C34 C33 C32 121.9(6) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 126.0(6) . . ?
C33 C34 H34 117.0 . . ?
C35 C34 H34 117.0 . . ?
C36 C35 C40 115.8(6) . . ?
C36 C35 C34 124.3(5) . . ?
C40 C35 C34 119.8(6) . . ?
C37 C36 C35 122.9(6) . . ?
C37 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C36 C37 C38 120.0(6) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
O6 C38 C39 118.6(5) . . ?
O6 C38 C37 123.0(6) . . ?
C39 C38 C37 118.3(6) . . ?
C38 C39 C40 121.0(6) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C39 C40 C35 121.7(6) . . ?
C39 C40 H40 119.1 . . ?
C35 C40 H40 119.1 . . ?
O7 Cu2 O7 180.0 . 2_565 ?
O7 Cu2 N3 89.52(17) . . ?
O7 Cu2 N3 90.48(17) 2_565 . ?
O7 Cu2 N3 90.48(17) . 2_565 ?
O7 Cu2 N3 89.52(17) 2_565 2_565 ?
N3 Cu2 N3 180.0 . 2_565 ?
C52 O7 Cu2 113.4(4) . . ?
C58 O9 H9O 109.5 . . ?
C45 N3 C41 116.6(5) . . ?
C45 N3 Cu2 120.6(4) . . ?
C41 N3 Cu2 122.7(4) . . ?
N3 C41 C42 122.9(5) . . ?
N3 C41 H41 118.5 . . ?
C42 C41 H41 118.5 . . ?
C41 C42 C43 120.5(5) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 115.9(5) . . ?
C44 C43 C46 122.3(5) . . ?
C42 C43 C46 121.8(5) . . ?
C45 C44 C43 120.6(6) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
N3 C45 C44 123.4(6) . . ?
N3 C45 H45 118.3 . . ?
C44 C45 H45 118.3 . . ?
C51 C46 C47 118.4(5) . . ?
C51 C46 C43 121.3(5) . . ?
C47 C46 C43 120.3(5) . . ?
C48 C47 C46 120.6(6) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C49 C48 C47 120.6(6) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C48 C49 C50 119.4(5) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
C51 C50 C49 120.0(6) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C46 121.0(6) . . ?
C50 C51 H51 119.5 . . ?
C46 C51 H51 119.5 . . ?
O8 C52 O7 122.9(5) . . ?
O8 C52 C53 119.1(6) . . ?
O7 C52 C53 118.0(6) . . ?
C54 C53 C52 120.1(6) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 128.6(6) . . ?
C53 C54 H54 115.7 . . ?
C55 C54 H54 115.7 . . ?
C60 C55 C56 118.3(6) . . ?
C60 C55 C54 117.0(6) . . ?
C56 C55 C54 124.6(6) . . ?
C55 C56 C57 120.9(7) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C58 C57 C56 119.9(6) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
O9 C58 C57 124.2(6) . . ?
O9 C58 C59 116.9(6) . . ?
C57 C58 C59 118.9(6) . . ?
C60 C59 C58 120.4(7) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C55 C60 C59 121.6(6) . . ?
C55 C60 H60 119.2 . . ?
C59 C60 H60 119.2 . . ?
C61 O10 H10 109.5 . . ?
O10 C61 H61A 107.8(11) . . ?
O10 C61 H61B 107.7(11) . . ?
H61A C61 H61B 111.2(13) . . ?
O10 C61 H61C 107.6(11) . . ?
H61A C61 H61C 111.2(13) . . ?
H61B C61 H61C 111.2(13) . . ?
C62 O11 H11O 109.5 . . ?
O11 C62 H62A 109.5 . . ?
O11 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O11 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C63 O12 H12O 109.5 . . ?
O12 C63 H63A 108.0(11) . . ?
O12 C63 H63B 108.2(11) . . ?
H63A C63 H63B 111.0(13) . . ?
O12 C63 H63C 108.0(11) . . ?
H63A C63 H63C 110.6(13) . . ?
H63B C63 H63C 111.0(13) . . ?
H1WA O1W H1WB 102(3) . . ?

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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 1.7(12) . . . . ?
Cu1 N1 C1 C2 176.5(7) . . . . ?
N1 C1 C2 C3 -1.0(14) . . . . ?
C1 C2 C3 C4 -6.2(13) . . . . ?
C1 C2 C3 C6' -164.1(8) . . . . ?
C1 C2 C3 C6 162.8(8) . . . . ?
C2 C3 C4 C5 12.8(13) . . . . ?
C6' C3 C4 C5 171.3(8) . . . . ?
C6 C3 C4 C5 -155.2(9) . . . . ?
C1 N1 C5 C4 5.2(11) . . . . ?
Cu1 N1 C5 C4 -169.3(6) . . . . ?
C3 C4 C5 N1 -12.9(13) . . . . ?
C2 C3 C6 C7 66.0(10) . . . . ?
C4 C3 C6 C7 -126.3(9) . . . . ?
C2 C3 C6 C11 -119.4(9) . . . . ?
C4 C3 C6 C11 48.4(13) . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C3 C6 C7 C8 175.2(8) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C6 0.0 . . . . ?
C7 C6 C11 C10 0.0 . . . . ?
C3 C6 C11 C10 -174.2(10) . . . . ?
C2 C3 C6' C7' 130.6(8) . . . . ?
C4 C3 C6' C7' -26.5(11) . . . . ?
C2 C3 C6' C11' -53.8(10) . . . . ?
C4 C3 C6' C11' 149.0(7) . . . . ?
C11' C6' C7' C8' 0.0 . . . . ?
C3 C6' C7' C8' 175.3(8) . . . . ?
C6' C7' C8' C9' 0.0 . . . . ?
C7' C8' C9' C10' 0.0 . . . . ?
C8' C9' C10' C11' 0.0 . . . . ?
C9' C10' C11' C6' 0.0 . . . . ?
C7' C6' C11' C10' 0.0 . . . . ?
C3 C6' C11' C10' -175.8(7) . . . . ?
C16 N2 C12 C13 0.4(8) . . . . ?
Cu1 N2 C12 C13 179.4(4) . . . . ?
N2 C12 C13 C14 1.5(9) . . . . ?
C12 C13 C14 C15 -2.3(8) . . . . ?
C12 C13 C14 C17 176.7(5) . . . . ?
C13 C14 C15 C16 1.5(8) . . . . ?
C17 C14 C15 C16 -177.6(5) . . . . ?
C12 N2 C16 C15 -1.3(8) . . . . ?
Cu1 N2 C16 C15 179.8(4) . . . . ?
C14 C15 C16 N2 0.3(9) . . . . ?
C13 C14 C17 C22 156.5(6) . . . . ?
C15 C14 C17 C22 -24.5(8) . . . . ?
C13 C14 C17 C18 -27.7(8) . . . . ?
C15 C14 C17 C18 151.3(6) . . . . ?
C22 C17 C18 C19 -0.2(10) . . . . ?
C14 C17 C18 C19 -176.1(6) . . . . ?
C17 C18 C19 C20 -1.8(12) . . . . ?
C18 C19 C20 C21 3.0(13) . . . . ?
C19 C20 C21 C22 -2.2(13) . . . . ?
C18 C17 C22 C21 1.0(11) . . . . ?
C14 C17 C22 C21 176.9(7) . . . . ?
C20 C21 C22 C17 0.2(13) . . . . ?
Cu1 O1 C23 O2 -6.9(8) . . . . ?
Cu1 O1 C23 C24 173.1(3) . . . . ?
O2 C23 C24 C25 -0.9(9) . . . . ?
O1 C23 C24 C25 179.1(6) . . . . ?
C23 C24 C25 C26 179.2(5) . . . . ?
C24 C25 C26 C27 -169.2(7) . . . . ?
C24 C25 C26 C31 11.4(9) . . . . ?
C31 C26 C27 C28 -2.4(11) . . . . ?
C25 C26 C27 C28 178.1(7) . . . . ?
C26 C27 C28 C29 0.0(12) . . . . ?
C27 C28 C29 O5 -178.4(7) . . . . ?
C27 C28 C29 C30 2.2(11) . . . . ?
O5 C29 C30 C31 178.7(6) . . . . ?
C28 C29 C30 C31 -1.9(9) . . . . ?
C27 C26 C31 C30 2.7(9) . . . . ?
C25 C26 C31 C30 -177.9(5) . . . . ?
C29 C30 C31 C26 -0.6(9) . . . . ?
Cu1 O3 C32 O4 8.8(7) . . . . ?
Cu1 O3 C32 O4 173.5(4) 2_666 . . . ?
Cu1 O3 C32 C33 -169.2(4) . . . . ?
Cu1 O3 C32 C33 -4.4(8) 2_666 . . . ?
O4 C32 C33 C34 -9.3(9) . . . . ?
O3 C32 C33 C34 168.7(5) . . . . ?
C32 C33 C34 C35 -171.2(6) . . . . ?
C33 C34 C35 C36 11.4(12) . . . . ?
C33 C34 C35 C40 -165.8(7) . . . . ?
C40 C35 C36 C37 -5.3(12) . . . . ?
C34 C35 C36 C37 177.4(8) . . . . ?
C35 C36 C37 C38 3.3(13) . . . . ?
C36 C37 C38 O6 178.7(8) . . . . ?
C36 C37 C38 C39 1.0(12) . . . . ?
O6 C38 C39 C40 179.3(8) . . . . ?
C37 C38 C39 C40 -2.8(13) . . . . ?
C38 C39 C40 C35 0.6(13) . . . . ?
C36 C35 C40 C39 3.4(12) . . . . ?
C34 C35 C40 C39 -179.2(7) . . . . ?
C45 N3 C41 C42 0.7(8) . . . . ?
Cu2 N3 C41 C42 -174.9(4) . . . . ?
N3 C41 C42 C43 0.6(9) . . . . ?
C41 C42 C43 C44 -1.4(8) . . . . ?
C41 C42 C43 C46 176.0(5) . . . . ?
C42 C43 C44 C45 0.9(8) . . . . ?
C46 C43 C44 C45 -176.5(5) . . . . ?
C41 N3 C45 C44 -1.3(8) . . . . ?
Cu2 N3 C45 C44 174.5(4) . . . . ?
C43 C44 C45 N3 0.4(9) . . . . ?
C44 C43 C46 C51 -165.7(5) . . . . ?
C42 C43 C46 C51 17.0(8) . . . . ?
C44 C43 C46 C47 14.5(8) . . . . ?
C42 C43 C46 C47 -162.8(5) . . . . ?
C51 C46 C47 C48 -2.0(9) . . . . ?
C43 C46 C47 C48 177.8(6) . . . . ?
C46 C47 C48 C49 -0.2(11) . . . . ?
C47 C48 C49 C50 1.6(11) . . . . ?
C48 C49 C50 C51 -0.8(10) . . . . ?
C49 C50 C51 C46 -1.4(10) . . . . ?
C47 C46 C51 C50 2.7(9) . . . . ?
C43 C46 C51 C50 -177.0(5) . . . . ?
Cu2 O7 C52 O8 -1.4(6) . . . . ?
Cu2 O7 C52 C53 176.5(4) . . . . ?
O8 C52 C53 C54 -178.3(5) . . . . ?
O7 C52 C53 C54 3.7(8) . . . . ?
C52 C53 C54 C55 -176.0(5) . . . . ?
C53 C54 C55 C60 -172.9(6) . . . . ?
C53 C54 C55 C56 11.1(10) . . . . ?
C60 C55 C56 C57 0.5(10) . . . . ?
C54 C55 C56 C57 176.5(6) . . . . ?
C55 C56 C57 C58 -0.7(11) . . . . ?
C56 C57 C58 O9 -177.1(6) . . . . ?
C56 C57 C58 C59 1.0(10) . . . . ?
O9 C58 C59 C60 177.0(6) . . . . ?
C57 C58 C59 C60 -1.2(10) . . . . ?
C56 C55 C60 C59 -0.8(10) . . . . ?
C54 C55 C60 C59 -177.0(6) . . . . ?
C58 C59 C60 C55 1.1(11) . . . . ?

_refine_diff_density_max         1.755
_refine_diff_density_min         -1.985
_refine_diff_density_rms         0.112

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_C20TB146_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1820976'
_audit_update_record             
;
2018-04-04 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H28 Cu N2 O8'
_chemical_formula_sum            'C32 H28 Cu N2 O8'
_chemical_formula_weight         632.10

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4342(3)
_cell_length_b                   8.6978(3)
_cell_length_c                   18.9953(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.953(2)
_cell_angle_gamma                90
_cell_volume                     1383.23(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      30.50

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             654
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.144
_exptl_absorpt_coefficient_mu    0.848
_shelx_estimated_absorpt_T_min   0.780
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7069
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44501
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.539
_diffrn_reflns_theta_max         30.601
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4253
_reflns_number_gt                3571
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+0.9277P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4253
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0760
_refine_ls_wR_factor_gt          0.0715
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cu1 Cu 0.500000 0.500000 0.500000 0.00902(6) Uani 1 2 d S . P . .
O1 O 0.47680(11) 0.40003(11) 0.58877(5) 0.01179(18) Uani 1 1 d . . . . .
O2 O 0.62658(13) 0.19300(12) 0.57315(5) 0.0197(2) Uani 1 1 d . . . . .
O3 O 0.27203(14) 0.13446(13) 0.99229(5) 0.0197(2) Uani 1 1 d . . . . .
H3A H 0.228(2) 0.204(2) 1.0092(6) 0.030 Uiso 1 1 calc R U . . .
O4 O 0.86795(13) 1.06753(12) 0.72408(5) 0.0206(2) Uani 1 1 d . . . . .
N1 N 0.64160(13) 0.66370(12) 0.55406(5) 0.0107(2) Uani 1 1 d . . . . .
C1 C 0.53752(16) 0.26980(15) 0.60803(6) 0.0115(2) Uani 1 1 d . . . . .
C2 C 0.49901(16) 0.20706(15) 0.67667(7) 0.0132(2) Uani 1 1 d . . . . .
H2 H 0.543528 0.111116 0.692708 0.016 Uiso 1 1 calc R U . . .
C3 C 0.40373(15) 0.28131(15) 0.71654(7) 0.0122(2) Uani 1 1 d . . . . .
H3 H 0.354838 0.372658 0.696965 0.015 Uiso 1 1 calc R U . . .
C4 C 0.36632(15) 0.23735(15) 0.78716(6) 0.0120(2) Uani 1 1 d . . . . .
C5 C 0.26594(16) 0.33193(16) 0.82145(7) 0.0145(3) Uani 1 1 d . . . . .
H5 H 0.218509 0.419026 0.797138 0.017 Uiso 1 1 calc R U . . .
C6 C 0.23347(16) 0.30205(17) 0.89035(7) 0.0152(3) Uani 1 1 d . . . . .
H6 H 0.166228 0.368878 0.912936 0.018 Uiso 1 1 calc R U . . .
C7 C 0.30059(17) 0.17337(16) 0.92561(7) 0.0144(3) Uani 1 1 d . . . . .
C8 C 0.40156(17) 0.07703(16) 0.89253(7) 0.0153(3) Uani 1 1 d . . . . .
H8 H 0.448236 -0.010296 0.916931 0.018 Uiso 1 1 calc R U . . .
C9 C 0.43366(16) 0.10860(15) 0.82430(7) 0.0134(2) Uani 1 1 d . . . . .
H9 H 0.502245 0.042279 0.802189 0.016 Uiso 1 1 calc R U . . .
C10 C 0.63303(16) 0.69147(15) 0.62329(6) 0.0120(2) Uani 1 1 d . . . . .
H10 H 0.568118 0.626636 0.648109 0.014 Uiso 1 1 calc R U . . .
C11 C 0.71520(16) 0.81090(15) 0.65974(7) 0.0124(2) Uani 1 1 d . . . . .
H11 H 0.706202 0.826890 0.708568 0.015 Uiso 1 1 calc R U . . .
C12 C 0.81083(15) 0.90710(15) 0.62440(7) 0.0117(2) Uani 1 1 d . . . . .
C13 C 0.82491(16) 0.87422(16) 0.55374(7) 0.0139(2) Uani 1 1 d . . . . .
H13 H 0.892411 0.934836 0.528287 0.017 Uiso 1 1 calc R U . . .
C14 C 0.73998(16) 0.75267(16) 0.52080(7) 0.0134(2) Uani 1 1 d . . . . .
H14 H 0.751566 0.731042 0.472668 0.016 Uiso 1 1 calc R U . . .
C15 C 0.89258(16) 1.04187(16) 0.66351(7) 0.0144(3) Uani 1 1 d . . . . .
C16 C 1.00199(18) 1.14228(17) 0.62648(8) 0.0190(3) Uani 1 1 d . . . . .
H16A H 1.083485 1.078418 0.608132 0.029 Uiso 1 1 calc R U . . .
H16B H 1.053866 1.217531 0.660112 0.029 Uiso 1 1 calc R U . . .
H16C H 0.939834 1.196254 0.587072 0.029 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu1 O1 1.9280(9) . ?
Cu1 O1 1.9280(9) 3_666 ?
Cu1 N1 2.0521(11) 3_666 ?
Cu1 N1 2.0521(11) . ?
O1 C1 1.2782(16) . ?
O2 C1 1.2529(16) . ?
O3 C7 1.3603(15) . ?
O3 H3A 0.80(2) . ?
O4 C15 1.2143(17) . ?
N1 C14 1.3466(17) . ?
N1 C10 1.3476(16) . ?
C1 C2 1.4851(17) . ?
C2 C3 1.3355(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.4656(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.3969(18) . ?
C4 C9 1.4062(18) . ?
C5 C6 1.3936(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.3971(19) . ?
C8 C9 1.3834(18) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.3866(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.3900(18) . ?
C11 H11 0.9500 . ?
C12 C13 1.3914(18) . ?
C12 C15 1.5092(19) . ?
C13 C14 1.3834(19) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.505(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

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
O1 Cu1 O1 180.0 . 3_666 ?
O1 Cu1 N1 90.58(4) . 3_666 ?
O1 Cu1 N1 89.42(4) 3_666 3_666 ?
O1 Cu1 N1 89.42(4) . . ?
O1 Cu1 N1 90.58(4) 3_666 . ?
N1 Cu1 N1 180.00(5) 3_666 . ?
C1 O1 Cu1 124.79(8) . . ?
C7 O3 H3A 109.5 . . ?
C14 N1 C10 117.63(11) . . ?
C14 N1 Cu1 121.22(9) . . ?
C10 N1 Cu1 121.06(9) . . ?
O2 C1 O1 124.48(12) . . ?
O2 C1 C2 118.50(12) . . ?
O1 C1 C2 117.03(11) . . ?
C3 C2 C1 122.05(12) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 127.15(12) . . ?
C2 C3 H3 116.4 . . ?
C4 C3 H3 116.4 . . ?
C5 C4 C9 117.77(12) . . ?
C5 C4 C3 118.88(12) . . ?
C9 C4 C3 123.25(12) . . ?
C6 C5 C4 121.81(13) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C7 C6 C5 119.22(12) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
O3 C7 C6 122.79(12) . . ?
O3 C7 C8 117.12(13) . . ?
C6 C7 C8 120.09(12) . . ?
C9 C8 C7 120.10(13) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C4 121.01(12) . . ?
C8 C9 H9 119.5 . . ?
C4 C9 H9 119.5 . . ?
N1 C10 C11 122.61(12) . . ?
N1 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C10 C11 C12 119.60(12) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 117.67(12) . . ?
C11 C12 C15 119.15(12) . . ?
C13 C12 C15 123.18(12) . . ?
C14 C13 C12 119.56(12) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
N1 C14 C13 122.80(12) . . ?
N1 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
O4 C15 C16 121.40(13) . . ?
O4 C15 C12 119.26(13) . . ?
C16 C15 C12 119.34(12) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_refine_diff_density_max         0.524
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.070

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_C20UB24_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1820979'
_audit_update_record             
;
2018-04-04 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C71 H56 Cu2 N4 O9'
_chemical_formula_sum            'C71 H56 Cu2 N4 O9'
_chemical_formula_weight         1236.27

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.6289(6)
_cell_length_b                   25.4524(13)
_cell_length_c                   34.1595(17)
_cell_angle_alpha                90
_cell_angle_beta                 92.4530(10)
_cell_angle_gamma                90
_cell_volume                     11838.7(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9682
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.11

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             5120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.783
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7068
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            156209
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.111
_diffrn_reflns_theta_max         26.448
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12168
_reflns_number_gt                8982
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+24.5869P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12168
_refine_ls_number_parameters     777
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0769
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Cu1 Cu 0.71954(2) 0.77487(2) 0.45510(2) 0.01355(7) Uani 1 1 d . . . . .
O1 O 0.83968(11) 0.76488(6) 0.48870(5) 0.0170(4) Uani 1 1 d . . . . .
N1 N 0.70125(13) 0.84758(7) 0.47708(5) 0.0153(4) Uani 1 1 d . . . . .
C1 C 0.75673(17) 0.88898(10) 0.46819(7) 0.0213(5) Uani 1 1 d . . . . .
H1 H 0.805502 0.884684 0.449389 0.026 Uiso 1 1 calc R U . . .
Cu2 Cu -0.03311(2) 0.77813(2) 0.29151(2) 0.01330(7) Uani 1 1 d . . . . .
O2 O 0.91500(12) 0.80224(7) 0.44013(5) 0.0234(4) Uani 1 1 d . . . . .
N2 N 0.73632(13) 0.70597(7) 0.42654(5) 0.0150(4) Uani 1 1 d . . . . .
C2 C 0.74577(18) 0.93758(10) 0.48527(8) 0.0242(6) Uani 1 1 d . . . . .
H2 H 0.786548 0.966026 0.478221 0.029 Uiso 1 1 calc R U . . .
O3 O 1.45702(11) 0.82448(7) 0.56877(5) 0.0239(4) Uani 1 1 d . . . . .
H3 H 1.458956 0.809182 0.590574 0.036 Uiso 1 1 calc R U . . .
N3 N -0.05811(13) 0.84546(7) 0.32238(6) 0.0153(4) Uani 1 1 d . . . . .
C3 C 0.67457(17) 0.94488(9) 0.51296(7) 0.0196(5) Uani 1 1 d . . . . .
O4 O 0.59139(11) 0.78169(6) 0.42885(4) 0.0164(3) Uani 1 1 d . . . . .
N4 N -0.16325(13) 0.74450(7) 0.29930(5) 0.0144(4) Uani 1 1 d . . . . .
C4 C 0.61481(17) 0.90252(9) 0.52058(7) 0.0190(5) Uani 1 1 d . . . . .
H4 H 0.563430 0.906135 0.538322 0.023 Uiso 1 1 calc R U . . .
O5 O 0.65034(11) 0.83798(6) 0.38572(5) 0.0190(4) Uani 1 1 d . . . . .
C5 C 0.62986(17) 0.85519(9) 0.50244(7) 0.0179(5) Uani 1 1 d . . . . .
H5 H 0.587962 0.826589 0.508077 0.021 Uiso 1 1 calc R U . . .
O6 O 0.08375(10) 0.80610(6) 0.26856(4) 0.0139(3) Uani 1 1 d . . . . .
C6 C 0.66634(19) 0.99440(10) 0.53544(7) 0.0241(6) Uani 1 1 d . . . . .
C7 C 0.7514(2) 1.01976(11) 0.54940(8) 0.0331(7) Uani 1 1 d . . . . .
H7 H 0.813792 1.006995 0.542456 0.040 Uiso 1 1 calc R U . . .
O7 O 0.02946(11) 0.70708(6) 0.29553(5) 0.0170(4) Uani 1 1 d . . . . .
C8 C 0.7455(2) 1.06342(11) 0.57331(9) 0.0372(7) Uani 1 1 d . . . . .
H8 H 0.803832 1.079992 0.583279 0.045 Uiso 1 1 calc R U . . .
O8 O 0.02081(11) 0.71722(6) 0.36015(5) 0.0167(3) Uani 1 1 d . . . . .
C9 C 0.6554(2) 1.08285(11) 0.58266(9) 0.0372(7) Uani 1 1 d . . . . .
H9 H 0.651469 1.112796 0.599120 0.045 Uiso 1 1 calc R U . . .
O9 O 0.17252(12) 0.38474(6) 0.31846(5) 0.0217(4) Uani 1 1 d . . . . .
H9A H 0.164(2) 0.3729(5) 0.3403(8) 0.033 Uiso 1 1 calc R U . . .
C10 C 0.5713(2) 1.05914(11) 0.56830(8) 0.0337(7) Uani 1 1 d . . . . .
H10 H 0.509089 1.073486 0.573939 0.040 Uiso 1 1 calc R U . . .
C12 C 0.81220(16) 0.69463(9) 0.40417(7) 0.0149(5) Uani 1 1 d . . . . .
H12 H 0.863582 0.719653 0.402517 0.018 Uiso 1 1 calc R U . . .
C11 C 0.5765(2) 1.01435(10) 0.54559(8) 0.0272(6) Uani 1 1 d . . . . .
H11 H 0.517751 0.997087 0.536868 0.033 Uiso 1 1 calc R U . . .
C14 C 0.74632(16) 0.60994(9) 0.38528(7) 0.0155(5) Uani 1 1 d . . . . .
C13 C 0.81890(16) 0.64833(9) 0.38348(7) 0.0164(5) Uani 1 1 d . . . . .
H13 H 0.873766 0.642514 0.367794 0.020 Uiso 1 1 calc R U . . .
C16 C 0.66577(17) 0.66923(10) 0.42851(7) 0.0206(5) Uani 1 1 d . . . . .
H16 H 0.611250 0.676285 0.444116 0.025 Uiso 1 1 calc R U . . .
C15 C 0.66855(17) 0.62198(10) 0.40909(7) 0.0209(5) Uani 1 1 d . . . . .
H15 H 0.617081 0.597272 0.411890 0.025 Uiso 1 1 calc R U . . .
C17 C 0.75023(17) 0.55954(9) 0.36366(7) 0.0171(5) Uani 1 1 d . . . . .
C18 C 0.83832(18) 0.54028(10) 0.35011(7) 0.0235(6) Uani 1 1 d . . . . .
H18 H 0.896964 0.559882 0.354796 0.028 Uiso 1 1 calc R U . . .
C19 C 0.84211(19) 0.49314(10) 0.32994(8) 0.0269(6) Uani 1 1 d . . . . .
H19 H 0.903012 0.480708 0.321073 0.032 Uiso 1 1 calc R U . . .
C20 C 0.75779(19) 0.46425(10) 0.32273(8) 0.0264(6) Uani 1 1 d . . . . .
H20 H 0.760355 0.431686 0.309223 0.032 Uiso 1 1 calc R U . . .
C25 C 1.09002(18) 0.80406(10) 0.48858(8) 0.0230(6) Uani 1 1 d . . . . .
H25 H 1.088328 0.819047 0.463092 0.028 Uiso 1 1 calc R U . . .
C24 C 1.00786(17) 0.78230(9) 0.49941(7) 0.0201(5) Uani 1 1 d . . . . .
H24 H 1.006340 0.765304 0.524138 0.024 Uiso 1 1 calc R U . . .
C23 C 0.91716(16) 0.78393(9) 0.47345(7) 0.0162(5) Uani 1 1 d . . . . .
C22 C 0.66599(19) 0.52965(10) 0.35582(8) 0.0275(6) Uani 1 1 d . . . . .
H22 H 0.604828 0.541565 0.364786 0.033 Uiso 1 1 calc R U . . .
C21 C 0.6698(2) 0.48304(11) 0.33527(8) 0.0315(7) Uani 1 1 d . . . . .
H21 H 0.611173 0.463753 0.329738 0.038 Uiso 1 1 calc R U . . .
C27 C 1.19813(18) 0.79082(10) 0.54984(8) 0.0258(6) Uani 1 1 d . . . . .
H27 H 1.144836 0.775327 0.562676 0.031 Uiso 1 1 calc R U . . .
C26 C 1.18413(18) 0.80799(10) 0.51113(7) 0.0221(6) Uani 1 1 d . . . . .
C28 C 1.28887(17) 0.79598(10) 0.56999(7) 0.0216(6) Uani 1 1 d . . . . .
H28 H 1.297282 0.784020 0.596267 0.026 Uiso 1 1 calc R U . . .
C29 C 1.36663(17) 0.81870(9) 0.55133(7) 0.0201(5) Uani 1 1 d . . . . .
C30 C 1.35269(18) 0.83679(11) 0.51291(8) 0.0272(6) Uani 1 1 d . . . . .
H30 H 1.405309 0.853070 0.500157 0.033 Uiso 1 1 calc R U . . .
C31 C 1.26289(18) 0.83106(10) 0.49356(8) 0.0265(6) Uani 1 1 d . . . . .
H31 H 1.254662 0.843285 0.467349 0.032 Uiso 1 1 calc R U . . .
C32 C 0.58147(16) 0.81179(9) 0.39899(7) 0.0145(5) Uani 1 1 d . . . . .
C33 C 0.48113(16) 0.81132(9) 0.38064(7) 0.0171(5) Uani 1 1 d . . . . .
H33 H 0.430568 0.796747 0.395561 0.020 Uiso 1 1 calc R U . . .
C34 C 0.45529(16) 0.82939(9) 0.34525(7) 0.0168(5) Uani 1 1 d . . . . .
H34 H 0.504272 0.846958 0.331222 0.020 Uiso 1 1 calc R U . . .
C35 C 0.35773(16) 0.82454(9) 0.32601(7) 0.0149(5) Uani 1 1 d . . . . .
C36 C 0.27589(16) 0.80733(9) 0.34586(7) 0.0167(5) Uani 1 1 d . . . . .
H36 H 0.283193 0.799867 0.373082 0.020 Uiso 1 1 calc R U . . .
C37 C 0.18526(16) 0.80090(9) 0.32719(7) 0.0152(5) Uani 1 1 d . . . . .
H37 H 0.131523 0.789125 0.341686 0.018 Uiso 1 1 calc R U . . .
C38 C 0.17104(15) 0.81152(8) 0.28697(7) 0.0128(5) Uani 1 1 d . . . . .
C39 C 0.25233(16) 0.82942(9) 0.26688(7) 0.0148(5) Uani 1 1 d . . . . .
H39 H 0.244978 0.837479 0.239757 0.018 Uiso 1 1 calc R U . . .
C40 C 0.34324(16) 0.83548(9) 0.28618(7) 0.0161(5) Uani 1 1 d . . . . .
H40 H 0.397167 0.847418 0.271859 0.019 Uiso 1 1 calc R U . . .
C41 C -0.04307(17) 0.84417(9) 0.36182(7) 0.0192(5) Uani 1 1 d . . . . .
H41 H -0.027295 0.811511 0.373990 0.023 Uiso 1 1 calc R U . . .
C42 C -0.04963(17) 0.88805(10) 0.38501(7) 0.0202(5) Uani 1 1 d . . . . .
H42 H -0.036422 0.885410 0.412475 0.024 Uiso 1 1 calc R U . . .
C43 C -0.07553(16) 0.93635(9) 0.36848(7) 0.0189(5) Uani 1 1 d . . . . .
C44 C -0.09247(17) 0.93709(10) 0.32789(8) 0.0221(6) Uani 1 1 d . . . . .
H44 H -0.111356 0.968916 0.315140 0.027 Uiso 1 1 calc R U . . .
C45 C -0.08191(17) 0.89174(9) 0.30608(7) 0.0202(5) Uani 1 1 d . . . . .
H45 H -0.091982 0.893584 0.278423 0.024 Uiso 1 1 calc R U . . .
C46 C -0.08367(18) 0.98377(10) 0.39345(8) 0.0240(6) Uani 1 1 d . . . . .
C47 C -0.02620(19) 0.98917(11) 0.42783(8) 0.0283(6) Uani 1 1 d . . . . .
H47 H 0.018847 0.962161 0.435388 0.034 Uiso 1 1 calc R U . . .
C48 C -0.0336(2) 1.03342(11) 0.45132(9) 0.0366(7) Uani 1 1 d . . . . .
H48 H 0.007038 1.036742 0.474477 0.044 Uiso 1 1 calc R U . . .
C49 C -0.0995(2) 1.07231(12) 0.44115(10) 0.0466(9) Uani 1 1 d . . . . .
H49 H -0.105120 1.102401 0.457349 0.056 Uiso 1 1 calc R U . . .
C50 C -0.1576(3) 1.06746(12) 0.40716(11) 0.0511(9) Uani 1 1 d . . . . .
H50 H -0.203496 1.094287 0.400104 0.061 Uiso 1 1 calc R U . . .
C51 C -0.1495(2) 1.02374(11) 0.38331(9) 0.0355(7) Uani 1 1 d . . . . .
H51 H -0.189188 1.021072 0.359850 0.043 Uiso 1 1 calc R U . . .
C52 C -0.23382(17) 0.76223(9) 0.32220(7) 0.0187(5) Uani 1 1 d . . . . .
H52 H -0.220717 0.792408 0.337933 0.022 Uiso 1 1 calc R U . . .
C53 C -0.32441(17) 0.73849(10) 0.32380(7) 0.0215(6) Uani 1 1 d . . . . .
H53 H -0.372369 0.752810 0.340128 0.026 Uiso 1 1 calc R U . . .
C54 C -0.34623(17) 0.69386(10) 0.30181(7) 0.0192(5) Uani 1 1 d . . . . .
C55 C -0.27225(17) 0.67530(10) 0.27858(7) 0.0224(6) Uani 1 1 d . . . . .
H55 H -0.282817 0.644531 0.263227 0.027 Uiso 1 1 calc R U . . .
C56 C -0.18382(17) 0.70137(10) 0.27775(7) 0.0203(5) Uani 1 1 d . . . . .
H56 H -0.135140 0.688281 0.261211 0.024 Uiso 1 1 calc R U . . .
C57 C -0.44337(17) 0.66756(11) 0.30352(7) 0.0245(6) Uani 1 1 d . . . . .
C58 C -0.4527(2) 0.61444(11) 0.29800(10) 0.0390(8) Uani 1 1 d . . . . .
H58 H -0.396878 0.594050 0.292041 0.047 Uiso 1 1 calc R U . . .
C59 C -0.5438(2) 0.59020(13) 0.30110(11) 0.0551(10) Uani 1 1 d . . . . .
H59 H -0.549537 0.553330 0.297330 0.066 Uiso 1 1 calc R U . . .
C60 C -0.6251(2) 0.61911(14) 0.30955(10) 0.0474(9) Uani 1 1 d . . . . .
H60 H -0.686586 0.602228 0.312269 0.057 Uiso 1 1 calc R U . . .
C61 C -0.6173(2) 0.67203(15) 0.31401(10) 0.0464(9) Uani 1 1 d . . . . .
H61 H -0.673817 0.692316 0.319129 0.056 Uiso 1 1 calc R U . . .
C62 C -0.52719(19) 0.69638(13) 0.31111(9) 0.0382(7) Uani 1 1 d . . . . .
H62 H -0.522462 0.733379 0.314350 0.046 Uiso 1 1 calc R U . . .
C63 C 0.03892(16) 0.69014(9) 0.33054(7) 0.0159(5) Uani 1 1 d . . . . .
C64 C 0.07064(17) 0.63469(9) 0.33689(8) 0.0208(5) Uani 1 1 d . . . . .
H64 H 0.084330 0.623290 0.363041 0.025 Uiso 1 1 calc R U . . .
C65 C 0.08084(16) 0.60048(10) 0.30836(7) 0.0201(5) Uani 1 1 d . . . . .
H65 H 0.071449 0.613432 0.282383 0.024 Uiso 1 1 calc R U . . .
C66 C 0.10529(17) 0.54423(10) 0.31248(7) 0.0204(5) Uani 1 1 d . . . . .
C67 C 0.10383(18) 0.51755(10) 0.34809(8) 0.0236(6) Uani 1 1 d . . . . .
H67 H 0.087379 0.536192 0.370990 0.028 Uiso 1 1 calc R U . . .
C68 C 0.12585(17) 0.46434(10) 0.35089(7) 0.0221(6) Uani 1 1 d . . . . .
H68 H 0.124189 0.446995 0.375479 0.027 Uiso 1 1 calc R U . . .
C69 C 0.15023(16) 0.43661(9) 0.31777(7) 0.0187(5) Uani 1 1 d . . . . .
C70 C 0.1520(2) 0.46267(10) 0.28201(8) 0.0286(6) Uani 1 1 d . . . . .
H70 H 0.168954 0.444080 0.259150 0.034 Uiso 1 1 calc R U . . .
C71 C 0.1291(2) 0.51556(10) 0.27962(8) 0.0291(6) Uani 1 1 d . . . . .
H71 H 0.129714 0.532672 0.254922 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu1 O4 1.9365(15) . ?
Cu1 O1 1.9755(15) . ?
Cu1 N1 2.0166(19) . ?
Cu1 N2 2.0246(19) . ?
Cu1 O1 2.3438(16) 7_666 ?
O1 C23 1.292(3) . ?
N1 C1 1.339(3) . ?
N1 C5 1.344(3) . ?
C1 C2 1.379(3) . ?
C1 H1 0.9500 . ?
Cu2 O6 1.9402(15) . ?
Cu2 N4 1.9975(18) . ?
Cu2 O7 2.0016(15) . ?
Cu2 N3 2.0484(19) . ?
Cu2 O6 2.2521(15) 2 ?
Cu2 Cu2 3.0124(6) 2 ?
O2 C23 1.229(3) . ?
N2 C12 1.343(3) . ?
N2 C16 1.345(3) . ?
C2 C3 1.396(3) . ?
C2 H2 0.9500 . ?
O3 C29 1.353(3) . ?
O3 H3 0.8400 . ?
N3 C45 1.337(3) . ?
N3 C41 1.354(3) . ?
C3 C4 1.383(3) . ?
C3 C6 1.482(3) . ?
O4 C32 1.278(3) . ?
N4 C52 1.343(3) . ?
N4 C56 1.345(3) . ?
C4 C5 1.374(3) . ?
C4 H4 0.9500 . ?
O5 C32 1.252(3) . ?
C5 H5 0.9500 . ?
O6 C38 1.329(3) . ?
C6 C11 1.384(4) . ?
C6 C7 1.393(4) . ?
C7 C8 1.384(4) . ?
C7 H7 0.9500 . ?
O7 C63 1.272(3) . ?
C8 C9 1.375(4) . ?
C8 H8 0.9500 . ?
O8 C63 1.257(3) . ?
C9 C10 1.368(4) . ?
C9 H9 0.9500 . ?
O9 C69 1.355(3) . ?
O9 H9A 0.82(3) . ?
C10 C11 1.382(4) . ?
C10 H10 0.9500 . ?
C12 C13 1.379(3) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C14 C13 1.394(3) . ?
C14 C15 1.397(3) . ?
C14 C17 1.482(3) . ?
C13 H13 0.9500 . ?
C16 C15 1.374(3) . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C17 C22 1.394(3) . ?
C17 C18 1.394(3) . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(4) . ?
C20 H20 0.9500 . ?
C25 C24 1.316(3) . ?
C25 C26 1.471(3) . ?
C25 H25 0.9500 . ?
C24 C23 1.491(3) . ?
C24 H24 0.9500 . ?
C22 C21 1.381(4) . ?
C22 H22 0.9500 . ?
C21 H21 0.9500 . ?
C27 C28 1.396(3) . ?
C27 C26 1.398(4) . ?
C27 H27 0.9500 . ?
C26 C31 1.383(4) . ?
C28 C29 1.386(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(4) . ?
C30 C31 1.374(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.480(3) . ?
C33 C34 1.327(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.463(3) . ?
C34 H34 0.9500 . ?
C35 C40 1.395(3) . ?
C35 C36 1.400(3) . ?
C36 C37 1.375(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.406(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.404(3) . ?
C39 C40 1.387(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.374(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.392(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.396(4) . ?
C43 C46 1.485(3) . ?
C44 C45 1.385(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C51 1.390(4) . ?
C46 C47 1.391(4) . ?
C47 C48 1.389(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.371(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.383(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.386(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.378(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.387(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.392(3) . ?
C54 C57 1.487(3) . ?
C55 C56 1.377(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.370(4) . ?
C57 C62 1.391(4) . ?
C58 C59 1.394(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.371(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.359(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.383(4) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.489(3) . ?
C64 C65 1.319(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.475(3) . ?
C65 H65 0.9500 . ?
C66 C71 1.389(4) . ?
C66 C67 1.394(3) . ?
C67 C68 1.389(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.386(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.391(4) . ?
C70 C71 1.383(4) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?

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
O4 Cu1 O1 171.58(7) . . ?
O4 Cu1 N1 88.10(7) . . ?
O1 Cu1 N1 90.82(7) . . ?
O4 Cu1 N2 88.44(7) . . ?
O1 Cu1 N2 93.47(7) . . ?
N1 Cu1 N2 173.06(8) . . ?
O4 Cu1 O1 94.73(6) . 7_666 ?
O1 Cu1 O1 76.96(6) . 7_666 ?
N1 Cu1 O1 92.22(7) . 7_666 ?
N2 Cu1 O1 94.06(7) . 7_666 ?
C23 O1 Cu1 112.88(14) . . ?
C23 O1 Cu1 143.95(14) . 7_666 ?
Cu1 O1 Cu1 103.04(6) . 7_666 ?
C1 N1 C5 117.6(2) . . ?
C1 N1 Cu1 123.88(16) . . ?
C5 N1 Cu1 118.47(16) . . ?
N1 C1 C2 122.5(2) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
O6 Cu2 N4 163.74(7) . . ?
O6 Cu2 O7 90.26(6) . . ?
N4 Cu2 O7 88.96(7) . . ?
O6 Cu2 N3 93.36(7) . . ?
N4 Cu2 N3 96.99(8) . . ?
O7 Cu2 N3 143.15(7) . . ?
O6 Cu2 O6 74.98(7) . 2 ?
N4 Cu2 O6 91.01(6) . 2 ?
O7 Cu2 O6 117.46(6) . 2 ?
N3 Cu2 O6 98.83(7) . 2 ?
O6 Cu2 Cu2 48.36(4) . 2 ?
N4 Cu2 Cu2 115.40(5) . 2 ?
O7 Cu2 Cu2 85.45(5) . 2 ?
N3 Cu2 Cu2 123.22(5) . 2 ?
O6 Cu2 Cu2 40.08(4) 2 2 ?
C12 N2 C16 116.7(2) . . ?
C12 N2 Cu1 124.45(15) . . ?
C16 N2 Cu1 118.84(15) . . ?
C1 C2 C3 119.8(2) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C29 O3 H3 109.5 . . ?
C45 N3 C41 117.3(2) . . ?
C45 N3 Cu2 124.42(16) . . ?
C41 N3 Cu2 118.07(15) . . ?
C4 C3 C2 117.1(2) . . ?
C4 C3 C6 120.5(2) . . ?
C2 C3 C6 122.3(2) . . ?
C32 O4 Cu1 119.05(14) . . ?
C52 N4 C56 117.1(2) . . ?
C52 N4 Cu2 126.55(16) . . ?
C56 N4 Cu2 116.26(15) . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 122.9(2) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C38 O6 Cu2 125.50(14) . . ?
C38 O6 Cu2 134.20(14) . 2 ?
Cu2 O6 Cu2 91.56(6) . 2 ?
C11 C6 C7 118.5(2) . . ?
C11 C6 C3 122.0(2) . . ?
C7 C6 C3 119.4(2) . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C63 O7 Cu2 113.36(14) . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C69 O9 H9A 109.5 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
N2 C12 C13 123.0(2) . . ?
N2 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C10 C11 C6 120.7(3) . . ?
C10 C11 H11 119.6 . . ?
C6 C11 H11 119.6 . . ?
C13 C14 C15 115.4(2) . . ?
C13 C14 C17 123.0(2) . . ?
C15 C14 C17 121.6(2) . . ?
C12 C13 C14 120.9(2) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
N2 C16 C15 123.3(2) . . ?
N2 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C22 C17 C18 117.3(2) . . ?
C22 C17 C14 121.4(2) . . ?
C18 C17 C14 121.3(2) . . ?
C19 C18 C17 121.4(2) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 119.3(2) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C24 C25 C26 127.9(2) . . ?
C24 C25 H25 116.0 . . ?
C26 C25 H25 116.0 . . ?
C25 C24 C23 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
O2 C23 O1 121.9(2) . . ?
O2 C23 C24 123.2(2) . . ?
O1 C23 C24 114.9(2) . . ?
C21 C22 C17 121.2(2) . . ?
C21 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?
C20 C21 C22 120.6(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C28 C27 C26 121.3(2) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C31 C26 C27 117.8(2) . . ?
C31 C26 C25 118.5(2) . . ?
C27 C26 C25 123.7(2) . . ?
C29 C28 C27 119.4(2) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
O3 C29 C28 122.9(2) . . ?
O3 C29 C30 117.5(2) . . ?
C28 C29 C30 119.6(2) . . ?
C31 C30 C29 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C26 121.9(2) . . ?
C30 C31 H31 119.1 . . ?
C26 C31 H31 119.1 . . ?
O5 C32 O4 123.6(2) . . ?
O5 C32 C33 123.0(2) . . ?
O4 C32 C33 113.4(2) . . ?
C34 C33 C32 126.0(2) . . ?
C34 C33 H33 117.0 . . ?
C32 C33 H33 117.0 . . ?
C33 C34 C35 125.5(2) . . ?
C33 C34 H34 117.3 . . ?
C35 C34 H34 117.3 . . ?
C40 C35 C36 116.9(2) . . ?
C40 C35 C34 120.6(2) . . ?
C36 C35 C34 122.4(2) . . ?
C37 C36 C35 122.1(2) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C38 120.9(2) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
O6 C38 C39 120.8(2) . . ?
O6 C38 C37 121.7(2) . . ?
C39 C38 C37 117.49(19) . . ?
C40 C39 C38 120.8(2) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C35 121.9(2) . . ?
C39 C40 H40 119.1 . . ?
C35 C40 H40 119.1 . . ?
N3 C41 C42 122.9(2) . . ?
N3 C41 H41 118.6 . . ?
C42 C41 H41 118.6 . . ?
C41 C42 C43 120.4(2) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C44 116.3(2) . . ?
C42 C43 C46 120.6(2) . . ?
C44 C43 C46 123.1(2) . . ?
C45 C44 C43 120.4(2) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
N3 C45 C44 122.6(2) . . ?
N3 C45 H45 118.7 . . ?
C44 C45 H45 118.7 . . ?
C51 C46 C47 118.2(2) . . ?
C51 C46 C43 121.0(2) . . ?
C47 C46 C43 120.8(2) . . ?
C48 C47 C46 121.0(3) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C49 C48 C47 120.1(3) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C50 119.6(3) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C49 C50 C51 120.5(3) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C50 C51 C46 120.5(3) . . ?
C50 C51 H51 119.7 . . ?
C46 C51 H51 119.7 . . ?
N4 C52 C53 122.7(2) . . ?
N4 C52 H52 118.6 . . ?
C53 C52 H52 118.6 . . ?
C52 C53 C54 120.6(2) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C55 116.3(2) . . ?
C53 C54 C57 121.2(2) . . ?
C55 C54 C57 122.5(2) . . ?
C56 C55 C54 120.3(2) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
N4 C56 C55 123.0(2) . . ?
N4 C56 H56 118.5 . . ?
C55 C56 H56 118.5 . . ?
C58 C57 C62 118.3(2) . . ?
C58 C57 C54 121.1(2) . . ?
C62 C57 C54 120.6(2) . . ?
C57 C58 C59 120.2(3) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C60 C59 C58 120.6(3) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C61 C60 C59 119.7(3) . . ?
C61 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C60 C61 C62 120.1(3) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C61 C62 C57 121.0(3) . . ?
C61 C62 H62 119.5 . . ?
C57 C62 H62 119.5 . . ?
O8 C63 O7 123.7(2) . . ?
O8 C63 C64 117.9(2) . . ?
O7 C63 C64 118.4(2) . . ?
C65 C64 C63 123.8(2) . . ?
C65 C64 H64 118.1 . . ?
C63 C64 H64 118.1 . . ?
C64 C65 C66 126.9(2) . . ?
C64 C65 H65 116.5 . . ?
C66 C65 H65 116.5 . . ?
C71 C66 C67 117.5(2) . . ?
C71 C66 C65 119.5(2) . . ?
C67 C66 C65 123.0(2) . . ?
C68 C67 C66 121.6(2) . . ?
C68 C67 H67 119.2 . . ?
C66 C67 H67 119.2 . . ?
C69 C68 C67 119.9(2) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
O9 C69 C68 122.9(2) . . ?
O9 C69 C70 117.9(2) . . ?
C68 C69 C70 119.2(2) . . ?
C71 C70 C69 120.2(2) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C70 C71 C66 121.6(2) . . ?
C70 C71 H71 119.2 . . ?
C66 C71 H71 119.2 . . ?

_refine_diff_density_max         0.727
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.067

