# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_h94f
_database_code_depnum_ccdc_archive 'CCDC 1912946'
loop_
_audit_author_name
_audit_author_address
'Dmytro Nesterov'
;Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2020-03-13 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         ?
_chemical_formula_sum            'C28 H44 Cu N2 O6'
_chemical_formula_weight         568.19

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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   14.310(4)
_cell_length_b                   14.800(4)
_cell_length_c                   7.2165(18)
_cell_angle_alpha                90
_cell_angle_beta                 102.584(8)
_cell_angle_gamma                90
_cell_volume                     1491.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3594
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      23.84

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             606
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.773
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5518
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71103    7.225   14.807   14.326   90.030  102.656   90.022
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23639
_diffrn_reflns_av_unetI/netI     0.0922
_diffrn_reflns_av_R_equivalents  0.1620
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.752
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3075
_reflns_number_gt                1476
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0901P)²+0.9903P] 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         3075
_refine_ls_number_parameters     196
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1645
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.2069
_refine_ls_wR_factor_gt          0.1540
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.048
_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 0.0557(4) Uani 1 2 d S . P . .
O1 O 0.4975(3) 0.3858(2) 0.2608(5) 0.0674(11) Uani 1 1 d . . . . .
N1 N 0.3799(3) 0.4316(3) 0.5171(6) 0.0546(12) Uani 1 1 d . . . . .
C1 C 0.0832(6) 0.3290(5) 0.7264(13) 0.095(2) Uani 1 1 d . . . . .
H1A H 0.035555 0.293628 0.759452 0.114 Uiso 1 1 calc R U . . .
O2 O 0.5832(3) 0.4159(2) 0.6779(5) 0.0640(10) Uani 1 1 d . . . . .
C2 C 0.0625(5) 0.3798(6) 0.5650(13) 0.101(2) Uani 1 1 d . . . . .
H2A H 0.000745 0.380574 0.490200 0.121 Uiso 1 1 calc R U . . .
O3 O 0.4932(3) 0.3941(2) 0.8900(5) 0.0662(10) Uani 1 1 d . . . . .
C3 C 0.1341(5) 0.4303(4) 0.5133(10) 0.0851(19) Uani 1 1 d . . . . .
H3A H 0.120377 0.463382 0.401067 0.102 Uiso 1 1 calc R U . . .
C4 C 0.2256(4) 0.4324(4) 0.6251(8) 0.0626(14) Uani 1 1 d . . . . .
C5 C 0.2426(5) 0.3800(4) 0.7863(9) 0.0739(16) Uani 1 1 d . . . . .
H5A H 0.304032 0.378875 0.862276 0.089 Uiso 1 1 calc R U . . .
C6 C 0.1725(6) 0.3294(5) 0.8396(11) 0.091(2) Uani 1 1 d . . . . .
H6A H 0.186001 0.295848 0.951243 0.109 Uiso 1 1 calc R U . . .
C7 C 0.3053(4) 0.4885(3) 0.5738(8) 0.0663(15) Uani 1 1 d . . . . .
H7A H 0.278182 0.528828 0.470188 0.080 Uiso 1 1 calc R U . . .
H7B H 0.334817 0.525225 0.682133 0.080 Uiso 1 1 calc R U . . .
C8 C 0.3432(4) 0.3791(4) 0.3417(7) 0.0647(15) Uani 1 1 d . . . . .
H8A H 0.315436 0.419897 0.239136 0.078 Uiso 1 1 calc R U . . .
H8B H 0.293515 0.338064 0.361690 0.078 Uiso 1 1 calc R U . . .
C9 C 0.4229(5) 0.3266(3) 0.2887(8) 0.0689(16) Uani 1 1 d . . . . .
H9A H 0.448389 0.283706 0.388537 0.083 Uiso 1 1 calc R U . . .
H9B H 0.398423 0.292953 0.172933 0.083 Uiso 1 1 calc R U . . .
C10 C 0.5676(5) 0.3843(3) 0.8318(7) 0.0603(15) Uani 1 1 d . . . . .
C11A C 0.6471(5) 0.3275(6) 0.9477(9) 0.104(2) Uani 0.49(2) 1 d D . P A 1
H11A H 0.654762 0.348977 1.077123 0.125 Uiso 0.49(2) 1 calc R U P A 1
H11B H 0.620953 0.267008 0.946096 0.125 Uiso 0.49(2) 1 calc R U P A 1
C12A C 0.7463(7) 0.3156(10) 0.9181(19) 0.070(5) Uani 0.49(2) 1 d D . P A 1
H12A H 0.747331 0.319941 0.784472 0.084 Uiso 0.49(2) 1 calc R U P A 1
H12B H 0.772034 0.257320 0.965577 0.084 Uiso 0.49(2) 1 calc R U P A 1
C13A C 0.8027(10) 0.3913(13) 1.029(3) 0.101(9) Uani 0.49(2) 1 d D . P A 1
H13A H 0.771686 0.447576 0.981940 0.122 Uiso 0.49(2) 1 calc R U P A 1
H13B H 0.797427 0.385204 1.160034 0.122 Uiso 0.49(2) 1 calc R U P A 1
C14A C 0.9074(7) 0.4003(9) 1.0278(18) 0.185(5) Uani 0.49(2) 1 d D . P A 1
H14A H 0.933688 0.451173 1.103953 0.277 Uiso 0.49(2) 1 calc R U P A 1
H14B H 0.940497 0.346334 1.078854 0.277 Uiso 0.49(2) 1 calc R U P A 1
H14C H 0.914628 0.409016 0.899874 0.277 Uiso 0.49(2) 1 calc R U P A 1
C11B C 0.6471(5) 0.3275(6) 0.9477(9) 0.104(2) Uani 0.51(2) 1 d . . P A 2
H11C H 0.645140 0.267042 0.895294 0.125 Uiso 0.51(2) 1 calc R U P A 2
H11D H 0.639545 0.323195 1.077718 0.125 Uiso 0.51(2) 1 calc R U P A 2
C12B C 0.7457(11) 0.3742(16) 0.942(3) 0.100(8) Uani 0.51(2) 1 d D . P A 2
H12C H 0.752207 0.376269 0.810836 0.121 Uiso 0.51(2) 1 calc R U P A 2
H12D H 0.743734 0.436116 0.985049 0.121 Uiso 0.51(2) 1 calc R U P A 2
C13B C 0.8332(12) 0.3293(19) 1.059(3) 0.137(10) Uani 0.51(2) 1 d D . P A 2
H13C H 0.844889 0.270464 1.009122 0.164 Uiso 0.51(2) 1 calc R U P A 2
H13D H 0.830182 0.323967 1.191313 0.164 Uiso 0.51(2) 1 calc R U P A 2
C14B C 0.9074(7) 0.4003(9) 1.0278(18) 0.185(5) Uani 0.51(2) 1 d . . P A 2
H14D H 0.970048 0.382148 1.094812 0.277 Uiso 0.51(2) 1 calc R U P A 2
H14E H 0.906326 0.404973 0.894683 0.277 Uiso 0.51(2) 1 calc R U P A 2
H14F H 0.891804 0.457803 1.074585 0.277 Uiso 0.51(2) 1 calc R U P A 2
H1 H 0.403(3) 0.394(3) 0.605(7) 0.058(16) Uiso 1 1 d . . . . .
H2 H 0.503(3) 0.392(2) 0.136(6) 0.029(10) Uiso 1 1 d . . . . .


_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 O2 1.987(4) 3_666 ?
Cu1 O2 1.987(4) . ?
Cu1 N1 2.021(4) . ?
Cu1 N1 2.021(4) 3_666 ?
Cu1 O1 2.411(4) 3_666 ?
Cu1 O1 2.411(4) . ?
O1 C9 1.429(6) . ?
N1 C8 1.480(6) . ?
N1 C7 1.485(6) . ?
C1 C6 1.359(10) . ?
C1 C2 1.365(10) . ?
O2 C10 1.270(6) . ?
C2 C3 1.383(9) . ?
O3 C10 1.235(6) . ?
C3 C4 1.380(8) . ?
C4 C5 1.374(8) . ?
C4 C7 1.521(7) . ?
C5 C6 1.372(8) . ?
C8 C9 1.497(7) . ?
C10 C11B 1.511(8) . ?
C10 C11A 1.511(8) . ?
C11A C12A 1.491(7) . ?
C12A C13A 1.505(7) . ?
C13A C14A 1.505(5) . ?
C11B C12B 1.58(2) . ?
C12B C13B 1.505(7) . ?
C13B C14B 1.54(3) . ?

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
O2 Cu1 O2 180.0 3_666 . ?
O2 Cu1 N1 87.43(17) 3_666 . ?
O2 Cu1 N1 92.57(17) . . ?
O2 Cu1 N1 92.57(17) 3_666 3_666 ?
O2 Cu1 N1 87.43(17) . 3_666 ?
N1 Cu1 N1 180.0 . 3_666 ?
O2 Cu1 O1 86.37(14) 3_666 3_666 ?
O2 Cu1 O1 93.63(14) . 3_666 ?
N1 Cu1 O1 100.82(15) . 3_666 ?
N1 Cu1 O1 79.18(15) 3_666 3_666 ?
O2 Cu1 O1 93.63(14) 3_666 . ?
O2 Cu1 O1 86.37(14) . . ?
N1 Cu1 O1 79.18(15) . . ?
N1 Cu1 O1 100.82(15) 3_666 . ?
O1 Cu1 O1 180.0 3_666 . ?
C9 O1 Cu1 102.9(3) . . ?
C8 N1 C7 113.0(4) . . ?
C8 N1 Cu1 111.0(3) . . ?
C7 N1 Cu1 113.9(3) . . ?
C6 C1 C2 120.7(7) . . ?
C10 O2 Cu1 127.0(4) . . ?
C1 C2 C3 119.5(7) . . ?
C4 C3 C2 121.2(6) . . ?
C5 C4 C3 116.9(6) . . ?
C5 C4 C7 120.7(6) . . ?
C3 C4 C7 122.4(5) . . ?
C6 C5 C4 122.7(6) . . ?
C1 C6 C5 118.9(7) . . ?
N1 C7 C4 112.4(4) . . ?
N1 C8 C9 110.0(5) . . ?
O1 C9 C8 110.6(4) . . ?
O3 C10 O2 125.7(5) . . ?
O3 C10 C11B 118.6(5) . . ?
O2 C10 C11B 115.7(5) . . ?
O3 C10 C11A 118.6(5) . . ?
O2 C10 C11A 115.7(5) . . ?
C12A C11A C10 127.8(8) . . ?
C11A C12A C13A 104.6(9) . . ?
C14A C13A C12A 118.8(11) . . ?
C10 C11B C12B 108.1(7) . . ?
C13B C12B C11B 115.5(15) . . ?
C12B C13B C14B 97.6(15) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O3 0.85(5) 2.18(5) 2.877(6) 139(4) . yes
O1 H2 O3 0.92(4) 1.75(4) 2.666(5) 170(4) 1_554 yes

_refine_diff_density_max         0.514
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_apc
_database_code_depnum_ccdc_archive 'CCDC 1966765'
loop_
_audit_author_name
_audit_author_address
'Dmytro Nesterov'
;Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-03-13 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         ?
_chemical_formula_sum            'C7 H9 N O'
_chemical_formula_weight         123.15

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   7.5254(16)
_cell_length_b                   7.7391(15)
_cell_length_c                   22.763(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1325.7(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4612
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      29.89

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7394
_exptl_absorpt_correction_T_min  0.7099
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71073    7.510    7.719   22.746   90.014   90.007   90.002
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26838
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.580
_diffrn_reflns_theta_max         29.939
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1922
_reflns_number_gt                1534
_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-2014/15 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0584P)²+0.3910P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1922
_refine_ls_number_parameters     118
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1177
_refine_ls_wR_factor_gt          0.1067
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.029
_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
O1 O 0.43017(11) 0.23606(10) 0.50316(4) 0.0224(2) Uani 1 1 d . . . . .
N1 N 0.69077(13) 0.08233(12) 0.56559(4) 0.0199(2) Uani 1 1 d . . . . .
C2 C 0.58356(14) 0.20966(13) 0.59291(5) 0.0164(2) Uani 1 1 d . . . . .
C4 C 0.51551(15) 0.39703(15) 0.67619(5) 0.0209(2) Uani 1 1 d . . . . .
C3 C 0.61259(15) 0.26192(14) 0.65064(5) 0.0188(2) Uani 1 1 d . . . . .
C1 C 0.45308(14) 0.29368(13) 0.55944(5) 0.0173(2) Uani 1 1 d . . . . .
C5 C 0.38830(16) 0.48048(15) 0.64184(5) 0.0236(3) Uani 1 1 d . . . . .
C6 C 0.35643(15) 0.42887(15) 0.58412(5) 0.0223(3) Uani 1 1 d . . . . .
C7 C 0.54786(18) 0.44769(19) 0.73933(5) 0.0293(3) Uani 1 1 d D . . . .
H1 H 0.748(2) 0.018(2) 0.5929(7) 0.035(4) Uiso 1 1 d . . . . .
H2 H 0.632(2) 0.015(2) 0.5428(7) 0.033(4) Uiso 1 1 d . . . . .
H3 H 0.355(3) 0.309(3) 0.4838(8) 0.054(5) Uiso 1 1 d . . . . .
H3A H 0.7037(19) 0.203(2) 0.6729(6) 0.026(4) Uiso 1 1 d . . . . .
H5A H 0.320(2) 0.578(2) 0.6569(7) 0.037(4) Uiso 1 1 d . . . . .
H6A H 0.272(2) 0.491(2) 0.5601(7) 0.032(4) Uiso 1 1 d . . . . .
H7A H 0.451(2) 0.416(3) 0.7650(8) 0.077(7) Uiso 1 1 d D . . . .
H7B H 0.648(2) 0.379(2) 0.7550(9) 0.075(6) Uiso 1 1 d D . . . .
H7C H 0.577(3) 0.5681(19) 0.7442(9) 0.076(7) Uiso 1 1 d D . . . .


_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
O1 C1 1.3672(13) . ?
O1 H3 0.91(2) . ?
N1 C2 1.4173(13) . ?
N1 H1 0.905(17) . ?
N1 H2 0.856(17) . ?
C2 C3 1.3923(15) . ?
C2 C1 1.4026(15) . ?
C4 C5 1.3946(16) . ?
C4 C3 1.4018(15) . ?
C4 C7 1.5096(16) . ?
C3 H3A 0.966(14) . ?
C1 C6 1.3927(15) . ?
C5 C6 1.3941(16) . ?
C5 H5A 0.975(16) . ?
C6 H6A 0.968(16) . ?
C7 H7A 0.967(15) . ?
C7 H7B 0.990(15) . ?
C7 H7C 0.964(15) . ?

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
C1 O1 H3 109.1(12) . . ?
C2 N1 H1 110.6(10) . . ?
C2 N1 H2 113.2(11) . . ?
H1 N1 H2 109.4(15) . . ?
C3 C2 C1 119.20(10) . . ?
C3 C2 N1 121.79(10) . . ?
C1 C2 N1 118.85(9) . . ?
C5 C4 C3 118.07(10) . . ?
C5 C4 C7 121.61(11) . . ?
C3 C4 C7 120.31(10) . . ?
C2 C3 C4 121.77(10) . . ?
C2 C3 H3A 118.0(8) . . ?
C4 C3 H3A 120.2(8) . . ?
O1 C1 C6 123.86(10) . . ?
O1 C1 C2 116.48(9) . . ?
C6 C1 C2 119.65(10) . . ?
C6 C5 C4 120.92(10) . . ?
C6 C5 H5A 117.4(9) . . ?
C4 C5 H5A 121.6(9) . . ?
C1 C6 C5 120.38(11) . . ?
C1 C6 H6A 119.3(9) . . ?
C5 C6 H6A 120.2(9) . . ?
C4 C7 H7A 112.7(13) . . ?
C4 C7 H7B 109.0(12) . . ?
H7A C7 H7B 102.5(16) . . ?
C4 C7 H7C 113.4(13) . . ?
H7A C7 H7C 110.7(17) . . ?
H7B C7 H7C 107.9(17) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H3 N1 0.91(2) 1.87(2) 2.7696(13) 167.7(18) 4_456 yes
N1 H2 O1 0.856(17) 2.259(17) 3.0576(13) 155.5(14) 5_656 yes

_refine_diff_density_max         0.331
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.046


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
####################################################################### 
# 
# 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_h139f2
_database_code_depnum_ccdc_archive 'CCDC 1912947'
loop_
_audit_author_name
_audit_author_address
'Dmytro Nesterov'
;Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2020-03-13 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         ?
_chemical_formula_sum            'C36 H40 Cu N2 O6'
_chemical_formula_weight         660.24

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                   7.0928(16)
_cell_length_b                   15.026(4)
_cell_length_c                   16.003(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.895(9)
_cell_angle_gamma                90
_cell_volume                     1703.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9121
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      35.25

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             694
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.687
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_correction_T_min  0.6409
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71132    7.092   15.026   16.034   89.969   92.821   90.056
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89053
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.549
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4954
_reflns_number_gt                4073
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0555P)²+0.5908P] 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         4954
_refine_ls_number_parameters     213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1134
_refine_ls_wR_factor_gt          0.1060
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.003
_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 0.03661(9) Uani 1 2 d S . P . .
O1 O 0.27066(19) 0.38339(10) 0.50555(9) 0.0537(3) Uani 1 1 d . . . . .
N1 N 0.57328(17) 0.42454(9) 0.40174(8) 0.0367(3) Uani 1 1 d . . . . .
C1 C 0.3308(3) 0.32145(13) 0.44581(12) 0.0504(4) Uani 1 1 d . . . . .
H1A H 0.223997 0.285657 0.425805 0.060 Uiso 1 1 calc R U . . .
H1B H 0.424090 0.281926 0.472198 0.060 Uiso 1 1 calc R U . . .
O2 O 0.33868(16) 0.57032(9) 0.41769(8) 0.0485(3) Uani 1 1 d . . . . .
C2 C 0.4145(2) 0.36723(12) 0.37299(11) 0.0428(3) Uani 1 1 d . . . . .
H2A H 0.458412 0.323050 0.334293 0.051 Uiso 1 1 calc R U . . .
H2B H 0.318471 0.403009 0.343644 0.051 Uiso 1 1 calc R U . . .
O3 O 0.10699(18) 0.62019(12) 0.49350(9) 0.0648(4) Uani 1 1 d . . . . .
C3 C 0.6537(3) 0.47488(13) 0.33228(12) 0.0479(4) Uani 1 1 d . . . . .
H3A H 0.749350 0.515333 0.355328 0.058 Uiso 1 1 calc R U . . .
H3B H 0.554557 0.510439 0.304870 0.058 Uiso 1 1 calc R U . . .
C4 C 0.7403(2) 0.41655(13) 0.26794(10) 0.0457(4) Uani 1 1 d . . . . .
C5 C 0.9150(3) 0.37867(14) 0.28574(12) 0.0531(4) Uani 1 1 d . . . . .
H5A H 0.978864 0.391004 0.336608 0.064 Uiso 1 1 calc R U . . .
C6 C 0.9971(3) 0.32259(18) 0.22918(15) 0.0696(6) Uani 1 1 d . . . . .
H6A H 1.115562 0.298329 0.242151 0.084 Uiso 1 1 calc R U . . .
C7 C 0.9053(4) 0.3028(2) 0.15488(15) 0.0778(7) Uani 1 1 d . . . . .
H7A H 0.959730 0.264342 0.117508 0.093 Uiso 1 1 calc R U . . .
C8 C 0.7334(4) 0.3397(2) 0.13545(13) 0.0817(8) Uani 1 1 d . . . . .
H8A H 0.670960 0.326576 0.084441 0.098 Uiso 1 1 calc R U . . .
C9 C 0.6502(3) 0.39695(19) 0.19136(13) 0.0679(6) Uani 1 1 d . . . . .
H9A H 0.533237 0.422196 0.177133 0.081 Uiso 1 1 calc R U . . .
C10 C 0.1784(2) 0.60459(11) 0.42545(11) 0.0409(3) Uani 1 1 d . . . . .
C11 C 0.0652(2) 0.62738(12) 0.34750(11) 0.0455(4) Uani 1 1 d . . . . .
H11A H -0.042819 0.661608 0.352576 0.055 Uiso 1 1 calc R U . . .
C12 C 0.1075(3) 0.60247(12) 0.27215(12) 0.0493(4) Uani 1 1 d . . . . .
H12A H 0.221756 0.572864 0.267837 0.059 Uiso 1 1 calc R U . . .
C13 C -0.0061(3) 0.61626(12) 0.19365(12) 0.0552(5) Uani 1 1 d . . . . .
C14 C 0.0641(5) 0.58871(17) 0.11832(15) 0.0793(7) Uani 1 1 d . . . . .
H14A H 0.182097 0.561813 0.117961 0.095 Uiso 1 1 calc R U . . .
C15 C -0.0411(7) 0.6011(2) 0.04348(16) 0.1012(12) Uani 1 1 d . . . . .
H15A H 0.006663 0.582090 -0.006559 0.121 Uiso 1 1 calc R U . . .
C16 C -0.2126(7) 0.6407(2) 0.04312(19) 0.1061(12) Uani 1 1 d . . . . .
H16A H -0.282086 0.649216 -0.007078 0.127 Uiso 1 1 calc R U . . .
C17 C -0.2826(5) 0.6678(2) 0.1159(2) 0.1017(11) Uani 1 1 d . . . . .
H17A H -0.400650 0.694717 0.115246 0.122 Uiso 1 1 calc R U . . .
C18 C -0.1811(4) 0.65603(18) 0.19167(16) 0.0742(7) Uani 1 1 d . . . . .
H18A H -0.231600 0.675066 0.241127 0.089 Uiso 1 1 calc R U . . .
H2 H 0.655(3) 0.3936(15) 0.4210(14) 0.058(6) Uiso 1 1 d . . . . .
H1 H 0.166(4) 0.3873(16) 0.4975(15) 0.058(7) Uiso 1 1 d . . . . .


_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 O2 2.0021(12) 3_666 ?
Cu1 O2 2.0021(12) . ?
Cu1 N1 2.0275(13) . ?
Cu1 N1 2.0276(13) 3_666 ?
Cu1 O1 2.3955(15) 3_666 ?
Cu1 O1 2.3956(15) . ?
O1 C1 1.415(2) . ?
N1 C2 1.473(2) . ?
N1 C3 1.482(2) . ?
C1 C2 1.501(2) . ?
O2 C10 1.2600(19) . ?
O3 C10 1.246(2) . ?
C3 C4 1.507(2) . ?
C4 C9 1.385(3) . ?
C4 C5 1.380(3) . ?
C5 C6 1.386(3) . ?
C6 C7 1.359(3) . ?
C7 C8 1.361(4) . ?
C8 C9 1.394(4) . ?
C10 C11 1.489(2) . ?
C11 C12 1.312(3) . ?
C12 C13 1.472(3) . ?
C13 C18 1.377(3) . ?
C13 C14 1.390(3) . ?
C14 C15 1.391(4) . ?
C15 C16 1.354(6) . ?
C16 C17 1.352(5) . ?
C17 C18 1.390(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O2 180.00(6) 3_666 . ?
O2 Cu1 N1 93.14(6) 3_666 . ?
O2 Cu1 N1 86.86(6) . . ?
O2 Cu1 N1 86.86(6) 3_666 3_666 ?
O2 Cu1 N1 93.14(6) . 3_666 ?
N1 Cu1 N1 180.0 . 3_666 ?
O2 Cu1 O1 92.51(6) 3_666 3_666 ?
O2 Cu1 O1 87.49(6) . 3_666 ?
N1 Cu1 O1 100.32(5) . 3_666 ?
N1 Cu1 O1 79.68(5) 3_666 3_666 ?
O2 Cu1 O1 87.49(6) 3_666 . ?
O2 Cu1 O1 92.51(6) . . ?
N1 Cu1 O1 79.68(5) . . ?
N1 Cu1 O1 100.32(5) 3_666 . ?
O1 Cu1 O1 180.0 3_666 . ?
C1 O1 Cu1 103.16(10) . . ?
C2 N1 C3 112.40(13) . . ?
C2 N1 Cu1 110.32(9) . . ?
C3 N1 Cu1 114.81(11) . . ?
O1 C1 C2 111.56(15) . . ?
C10 O2 Cu1 129.75(12) . . ?
N1 C2 C1 110.58(14) . . ?
N1 C3 C4 113.66(15) . . ?
C9 C4 C5 117.67(18) . . ?
C9 C4 C3 122.85(19) . . ?
C5 C4 C3 119.46(16) . . ?
C6 C5 C4 121.20(19) . . ?
C7 C6 C5 120.4(2) . . ?
C6 C7 C8 119.7(2) . . ?
C7 C8 C9 120.5(2) . . ?
C4 C9 C8 120.5(2) . . ?
O3 C10 O2 124.85(16) . . ?
O3 C10 C11 117.60(14) . . ?
O2 C10 C11 117.54(15) . . ?
C12 C11 C10 124.48(16) . . ?
C11 C12 C13 127.13(18) . . ?
C18 C13 C14 118.1(2) . . ?
C18 C13 C12 122.3(2) . . ?
C14 C13 C12 119.6(2) . . ?
C15 C14 C13 120.5(3) . . ?
C16 C15 C14 120.3(3) . . ?
C17 C16 C15 119.8(3) . . ?
C16 C17 C18 121.2(3) . . ?
C13 C18 C17 120.1(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O3 0.75(3) 1.95(3) 2.680(2) 164(3) 3_566 yes
N1 H2 O3 0.79(2) 2.13(2) 2.8322(19) 148(2) 3_666 yes

_refine_diff_density_max         0.318
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_h133
_database_code_depnum_ccdc_archive 'CCDC 1912948'
loop_
_audit_author_name
_audit_author_address
'Dmytro Nesterov'
;Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2020-03-13 downloaded from the CCDC.
;

_vrf_PLAT201_h133                
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         10 Report
RESPONSE: The carbon atoms of the disordered aliphatic chains were refined
with isotropic displacement parameters.
;

_vrf_PLAT220_h133                
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: Large thermal motion of the aliphatic chains.
;

_vrf_PLAT230_h133                
;
PROBLEM:  Hirshfeld Test Diff for    C39      --C40      .        7.3 s.u.  
RESPONSE: Large thermal motion of the C39-C42 aliphatic chain.
;


_vrf_PLAT234_h133                
;
PROBLEM:  Large Hirshfeld Difference C68      --C69      .       0.26 Ang. 
RESPONSE: Large thermal motion of the C67-C70 aliphatic chain.
;

_vrf_PLAT241_h133                
;
PROBLEM:  High   'MainMol' Ueq as Compared to Neighbors of         O3 Check 
RESPONSE: Large thermal motion of the monodentatly coordinated carboxylate
group.
;

_vrf_PLAT242_h133                
;
PROBLEM:  Low    'MainMol' Ueq as Compared to Neighbors of        C13 Check 
RESPONSE: Large thermal motion of the aliphatic chains.
;

_vrf_PLAT306_h133                
;
PROBLEM:  Isolated Oxygen Atom (H-atoms Missing ?) .......        O25 Check 
RESPONSE: This is the water molecule which form numerous H-bonds. The respective 
H atoms were not localized.
;


_vrf_PLAT910_h133                
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min).         15 Note 
RESPONSE: Most likely these reflections were affected by the beamstop.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H84 Cu4 N4 O13'
_chemical_formula_weight         1275.43

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      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                   17.161(5)
_cell_length_b                   18.613(5)
_cell_length_c                   19.954(6)
_cell_angle_alpha                87.895(10)
_cell_angle_beta                 84.097(10)
_cell_angle_gamma                83.089(10)
_cell_volume                     6292(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9196
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.54

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             2672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.393
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5654
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71140   17.191   18.648   19.952   87.988   84.193   83.136
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            305943
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.273
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             28877
_reflns_number_gt                19070
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0800P)²+11.8160P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28877
_refine_ls_number_parameters     1381
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0665
_refine_ls_wR_factor_ref         0.2002
_refine_ls_wR_factor_gt          0.1733
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.006
_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 1.06266(3) 0.67025(3) 0.78821(3) 0.04637(14) Uani 1 1 d . . . . .
C1 C 1.0653(3) 0.8046(3) 0.8424(2) 0.0555(12) Uani 1 1 d . . . . .
H1A H 1.041367 0.853774 0.850603 0.067 Uiso 1 1 calc R U . . .
H1B H 1.121464 0.805234 0.830652 0.067 Uiso 1 1 calc R U . . .
O1 O 1.03115(17) 0.77514(16) 0.78964(15) 0.0432(7) Uani 1 1 d . . . . .
N1 N 1.0806(2) 0.6808(2) 0.8861(2) 0.0520(9) Uani 1 1 d . . . . .
H1C H 1.137731 0.674365 0.888892 0.062 Uiso 1 1 calc R U . . .
C2 C 1.0510(3) 0.7578(3) 0.9038(3) 0.0593(13) Uani 1 1 d . . . . .
H2A H 0.995128 0.762030 0.918807 0.071 Uiso 1 1 calc R U . . .
H2B H 1.078701 0.772879 0.939951 0.071 Uiso 1 1 calc R U . . .
Cu2 Cu 1.05522(3) 0.79095(3) 0.69286(3) 0.04791(14) Uani 1 1 d . . . . .
O2 O 1.0965(2) 0.56790(19) 0.7824(2) 0.0639(9) Uani 1 1 d . . . . .
N2 N 1.0974(2) 0.7829(2) 0.5949(2) 0.0566(10) Uani 1 1 d . . . . .
H2C H 1.152201 0.793797 0.590989 0.068 Uiso 1 1 calc R U . . .
Cu3 Cu 0.88748(3) 0.78152(3) 0.79582(3) 0.04568(14) Uani 1 1 d . . . . .
C3 C 1.0465(4) 0.6267(4) 0.9318(3) 0.0734(17) Uani 1 1 d . . . . .
H3A H 1.068463 0.579209 0.915931 0.088 Uiso 1 1 calc R U . . .
H3B H 0.990284 0.631373 0.927728 0.088 Uiso 1 1 calc R U . . .
O3 O 1.2131(3) 0.5836(3) 0.8094(4) 0.133(3) Uani 1 1 d . . . . .
N3 N 0.8460(2) 0.8871(2) 0.7834(2) 0.0507(9) Uani 1 1 d . . . . .
H3C H 0.788420 0.891125 0.792329 0.061 Uiso 1 1 calc R U . . .
Cu4 Cu 0.91509(3) 0.67956(3) 0.68725(3) 0.04749(14) Uani 1 1 d . . . . .
C4 C 1.0576(3) 0.6289(3) 1.0053(3) 0.0657(14) Uani 1 1 d . . . . .
O4 O 1.05485(16) 0.68473(16) 0.69041(14) 0.0417(6) Uani 1 1 d . . . . .
N4 N 0.8967(2) 0.5743(2) 0.6999(2) 0.0545(10) Uani 1 1 d . . . . .
H4A H 0.842012 0.570866 0.691477 0.065 Uiso 1 1 calc R U . . .
C5 C 1.0063(4) 0.5971(4) 1.0520(4) 0.091(2) Uani 1 1 d . . . . .
H5A H 0.964852 0.576042 1.037239 0.110 Uiso 1 1 calc R U . . .
Cu5 Cu 0.54858(3) 0.80597(3) 0.77239(3) 0.04233(13) Uani 1 1 d . . . . .
O5 O 1.0605(2) 0.8933(2) 0.6992(2) 0.0690(10) Uani 1 1 d . . . . .
N5 N 0.5683(2) 0.8255(2) 0.86838(19) 0.0471(9) Uani 1 1 d . . . . .
H5B H 0.623764 0.833587 0.867139 0.056 Uiso 1 1 calc R U . . .
Cu6 Cu 0.57270(3) 0.66061(3) 0.71987(3) 0.04515(14) Uani 1 1 d . . . . .
C6 C 1.0154(6) 0.5959(6) 1.1207(4) 0.118(3) Uani 1 1 d . . . . .
H6A H 0.981202 0.573269 1.151412 0.142 Uiso 1 1 calc R U . . .
O6 O 1.1877(3) 0.8766(3) 0.6778(4) 0.130(2) Uani 1 1 d . . . . .
N6 N 0.6172(2) 0.6372(2) 0.6248(2) 0.0558(10) Uani 1 1 d . . . . .
H6B H 0.674745 0.629223 0.624791 0.067 Uiso 1 1 calc R U . . .
Cu7 Cu 0.40788(3) 0.75792(3) 0.67541(3) 0.04553(14) Uani 1 1 d . . . . .
C7 C 1.0748(6) 0.6280(5) 1.1419(4) 0.105(3) Uani 1 1 d . . . . .
H7A H 1.080587 0.627843 1.187698 0.126 Uiso 1 1 calc R U . . .
O7 O 0.91460(17) 0.78532(16) 0.69751(15) 0.0424(7) Uani 1 1 d . . . . .
N7 N 0.3679(2) 0.8582(2) 0.6442(2) 0.0494(9) Uani 1 1 d . . . . .
H7B H 0.311559 0.858063 0.639901 0.059 Uiso 1 1 calc R U . . .
Cu8 Cu 0.39740(3) 0.71296(3) 0.81540(3) 0.04377(13) Uani 1 1 d . . . . .
C8 C 1.1261(5) 0.6605(4) 1.0979(4) 0.091(2) Uani 1 1 d . . . . .
H8A H 1.166567 0.682429 1.113334 0.109 Uiso 1 1 calc R U . . .
O8 O 0.8616(2) 0.7746(2) 0.89192(18) 0.0615(9) Uani 1 1 d . . . . .
N8 N 0.3754(2) 0.6137(2) 0.8478(2) 0.0487(9) Uani 1 1 d . . . . .
H8B H 0.317980 0.614097 0.852531 0.058 Uiso 1 1 calc R U . . .
O9 O 0.7386(3) 0.8045(6) 0.8843(3) 0.190(4) Uani 1 1 d . . . . .
C9 C 1.1173(4) 0.6605(4) 1.0300(3) 0.0721(16) Uani 1 1 d . . . . .
H9A H 1.152719 0.682527 0.999837 0.087 Uiso 1 1 calc R U . . .
C10 C 1.1673(3) 0.5458(3) 0.7938(3) 0.0651(14) Uani 1 1 d . . . . .
O10 O 0.91933(17) 0.67667(15) 0.78530(15) 0.0414(6) Uani 1 1 d . . . . .
C11 C 1.1899(5) 0.4659(4) 0.7821(5) 0.125(3) Uani 1 1 d D . . . .
H11A H 1.141700 0.443142 0.790282 0.149 Uiso 1 1 calc R U . . .
H11B H 1.207126 0.461071 0.734459 0.149 Uiso 1 1 calc R U . . .
O11 O 0.9121(2) 0.6844(2) 0.59102(19) 0.0686(10) Uani 1 1 d . . . . .
C12 C 1.2473(7) 0.4231(5) 0.8173(8) 0.181(6) Uani 1 1 d D . . . .
H12A H 1.231951 0.430978 0.864829 0.217 Uiso 1 1 calc R U . . .
H12B H 1.296243 0.444139 0.806473 0.217 Uiso 1 1 calc R U . . .
O12 O 0.7885(3) 0.6706(5) 0.6024(3) 0.145(3) Uani 1 1 d . . . . .
O13 O 0.54161(16) 0.70739(15) 0.80709(14) 0.0401(6) Uani 1 1 d . . . . .
C13 C 1.2668(8) 0.3459(5) 0.8104(8) 0.168(5) Uani 1 1 d . . . . .
H13A H 1.236869 0.322487 0.847035 0.201 Uiso 1 1 calc R U . . .
H13B H 1.247938 0.332840 0.768856 0.201 Uiso 1 1 calc R U . . .
C14 C 1.3448(10) 0.3163(11) 0.8099(11) 0.274(11) Uani 1 1 d . . . . .
H14A H 1.348442 0.264888 0.805036 0.411 Uiso 1 1 calc R U . . .
H14B H 1.375576 0.337014 0.772826 0.411 Uiso 1 1 calc R U . . .
H14C H 1.364451 0.326607 0.851407 0.411 Uiso 1 1 calc R U . . .
O14 O 0.5570(2) 0.90155(18) 0.73504(19) 0.0602(9) Uani 1 1 d . . . . .
C15 C 1.1107(3) 0.6583(3) 0.6380(3) 0.0614(13) Uani 1 1 d . . . . .
H15A H 1.104228 0.608573 0.629100 0.074 Uiso 1 1 calc R U . . .
H15B H 1.163661 0.659489 0.650628 0.074 Uiso 1 1 calc R U . . .
O15 O 0.6776(3) 0.8964(3) 0.7564(5) 0.169(4) Uani 1 1 d . . . . .
C16 C 1.0985(3) 0.7053(3) 0.5761(3) 0.0648(14) Uani 1 1 d . . . . .
H16A H 1.140938 0.692651 0.540980 0.078 Uiso 1 1 calc R U . . .
H16B H 1.049045 0.698148 0.559259 0.078 Uiso 1 1 calc R U . . .
O16 O 0.54980(17) 0.75935(16) 0.68369(15) 0.0423(6) Uani 1 1 d . . . . .
C17 C 1.0538(3) 0.8351(4) 0.5513(3) 0.0735(16) Uani 1 1 d . . . . .
H17A H 1.042264 0.880469 0.574823 0.088 Uiso 1 1 calc R U . . .
H17B H 1.003736 0.817723 0.546396 0.088 Uiso 1 1 calc R U . . .
O17 O 0.5980(2) 0.56514(19) 0.76017(19) 0.0610(9) Uani 1 1 d . . . . .
O18 O 0.7231(3) 0.5647(3) 0.7267(4) 0.157(3) Uani 1 1 d . . . . .
C18 C 1.0910(4) 0.8513(3) 0.4826(3) 0.0694(15) Uani 1 1 d . . . . .
C19 C 1.1667(4) 0.8261(4) 0.4587(3) 0.0828(19) Uani 1 1 d . . . . .
H19A H 1.196945 0.794295 0.485410 0.099 Uiso 1 1 calc R U . . .
O19 O 0.41059(16) 0.80246(15) 0.76349(15) 0.0414(6) Uani 1 1 d . . . . .
O20 O 0.4051(2) 0.7104(2) 0.59167(18) 0.0620(9) Uani 1 1 d . . . . .
C20 C 1.1995(5) 0.8471(4) 0.3947(4) 0.094(2) Uani 1 1 d . . . . .
H20A H 1.251028 0.829417 0.379460 0.113 Uiso 1 1 calc R U . . .
O21 O 0.2789(2) 0.7460(3) 0.5871(3) 0.1042(18) Uani 1 1 d . . . . .
C21 C 1.1562(7) 0.8929(5) 0.3556(4) 0.109(3) Uani 1 1 d . . . . .
H21A H 1.178475 0.908205 0.313825 0.131 Uiso 1 1 calc R U . . .
C22 C 1.0811(7) 0.9167(6) 0.3765(5) 0.129(4) Uani 1 1 d . . . . .
H22A H 1.050820 0.946350 0.348110 0.154 Uiso 1 1 calc R U . . .
O22 O 0.43048(17) 0.66781(15) 0.72761(15) 0.0424(7) Uani 1 1 d . . . . .
C23 C 1.0482(5) 0.8977(5) 0.4394(4) 0.115(3) Uani 1 1 d . . . . .
H23A H 0.996483 0.916079 0.453506 0.138 Uiso 1 1 calc R U . . .
O23 O 0.3631(2) 0.76406(19) 0.89828(18) 0.0592(9) Uani 1 1 d . . . . .
O24 O 0.2447(2) 0.7285(3) 0.9050(3) 0.1022(17) Uani 1 1 d . . . . .
C24 C 1.1279(4) 0.9150(3) 0.6915(4) 0.0802(19) Uani 1 1 d D . . . .
O25 O 0.2383(4) 0.7324(3) 0.7438(3) 0.1169(19) Uani 1 1 d . . . . .
O27 O 0.7340(3) 0.7335(3) 0.7441(3) 0.1035(16) Uani 1 1 d . . . . .
C29 C 0.8652(3) 0.8412(3) 0.6694(3) 0.0562(12) Uani 1 1 d . . . . .
H29A H 0.812272 0.827724 0.670225 0.067 Uiso 1 1 calc R U . . .
H29B H 0.884734 0.850734 0.622906 0.067 Uiso 1 1 calc R U . . .
C30 C 0.8646(3) 0.9078(2) 0.7108(3) 0.0517(11) Uani 1 1 d . . . . .
H30A H 0.915728 0.925762 0.704126 0.062 Uiso 1 1 calc R U . . .
H30B H 0.825161 0.945728 0.696983 0.062 Uiso 1 1 calc R U . . .
C31 C 0.8749(3) 0.9364(3) 0.8306(3) 0.0663(14) Uani 1 1 d . . . . .
H31A H 0.931857 0.933072 0.822216 0.080 Uiso 1 1 calc R U . . .
H31B H 0.862610 0.918548 0.876318 0.080 Uiso 1 1 calc R U . . .
C32 C 0.8423(3) 1.0148(3) 0.8266(3) 0.0573(12) Uani 1 1 d . . . . .
C33 C 0.8936(4) 1.0667(3) 0.8228(4) 0.0790(17) Uani 1 1 d . . . . .
H33A H 0.947580 1.052433 0.820772 0.095 Uiso 1 1 calc R U . . .
C34 C 0.8659(6) 1.1398(4) 0.8218(4) 0.105(3) Uani 1 1 d . . . . .
H34A H 0.901237 1.174178 0.819323 0.126 Uiso 1 1 calc R U . . .
C35 C 0.7878(7) 1.1610(5) 0.8243(5) 0.112(3) Uani 1 1 d . . . . .
H35A H 0.769204 1.210040 0.823252 0.135 Uiso 1 1 calc R U . . .
C36 C 0.7360(5) 1.1105(5) 0.8285(4) 0.107(3) Uani 1 1 d . . . . .
H36A H 0.682053 1.125068 0.830914 0.128 Uiso 1 1 calc R U . . .
C37 C 0.7638(4) 1.0372(4) 0.8290(3) 0.0786(17) Uani 1 1 d . . . . .
H37A H 0.728187 1.003126 0.831002 0.094 Uiso 1 1 calc R U . . .
C38 C 0.7917(3) 0.7878(3) 0.9168(3) 0.0621(14) Uani 1 1 d . . . . .
C39 C 0.7747(4) 0.7810(5) 0.9917(3) 0.087(2) Uani 1 1 d . . . . .
H39A H 0.738971 0.823065 1.006701 0.104 Uiso 1 1 calc R U . . .
H39B H 0.746832 0.738931 1.001677 0.104 Uiso 1 1 calc R U . . .
C40 C 0.8431(7) 0.7744(7) 1.0329(5) 0.142(4) Uani 1 1 d D . . . .
H40A H 0.825455 0.757902 1.077949 0.170 Uiso 1 1 calc R U . . .
H40B H 0.882621 0.737089 1.013675 0.170 Uiso 1 1 calc R U . . .
C41 C 0.8802(9) 0.8391(7) 1.0383(7) 0.184(6) Uani 1 1 d D . . . .
H41A H 0.841425 0.878693 1.054186 0.221 Uiso 1 1 calc R U . . .
H41B H 0.905381 0.853134 0.994797 0.221 Uiso 1 1 calc R U . . .
C42 C 0.9445(9) 0.8202(10) 1.0912(9) 0.249(10) Uani 1 1 d . . . . .
H42A H 0.970986 0.861948 1.096544 0.373 Uiso 1 1 calc R U . . .
H42B H 0.918754 0.806391 1.133909 0.373 Uiso 1 1 calc R U . . .
H42C H 0.982376 0.780965 1.074830 0.373 Uiso 1 1 calc R U . . .
C43 C 0.8765(3) 0.6207(3) 0.8138(3) 0.0562(12) Uani 1 1 d . . . . .
H43A H 0.820386 0.634229 0.811973 0.067 Uiso 1 1 calc R U . . .
H43B H 0.886454 0.611486 0.860459 0.067 Uiso 1 1 calc R U . . .
C44 C 0.9042(3) 0.5538(3) 0.7727(3) 0.0553(12) Uani 1 1 d . . . . .
H44A H 0.958672 0.536789 0.779167 0.066 Uiso 1 1 calc R U . . .
H44B H 0.872110 0.515466 0.786826 0.066 Uiso 1 1 calc R U . . .
C45 C 0.9482(4) 0.5248(3) 0.6534(4) 0.0769(17) Uani 1 1 d . . . . .
H45A H 1.002613 0.529114 0.660291 0.092 Uiso 1 1 calc R U . . .
H45B H 0.940614 0.541287 0.607630 0.092 Uiso 1 1 calc R U . . .
C46 C 0.9363(4) 0.4460(3) 0.6598(3) 0.0755(16) Uani 1 1 d . . . . .
C47 C 0.9986(5) 0.3950(4) 0.6700(5) 0.110(3) Uani 1 1 d . . . . .
H47A H 1.047796 0.409405 0.674467 0.132 Uiso 1 1 calc R U . . .
C48 C 0.9889(9) 0.3205(6) 0.6740(6) 0.147(4) Uani 1 1 d . . . . .
H48A H 1.031337 0.286191 0.681618 0.177 Uiso 1 1 calc R U . . .
C49 C 0.9175(11) 0.2994(6) 0.6665(7) 0.156(5) Uani 1 1 d . . . . .
H49A H 0.911395 0.250474 0.665462 0.187 Uiso 1 1 calc R U . . .
C50 C 0.8571(9) 0.3488(7) 0.6608(9) 0.187(7) Uani 1 1 d . . . . .
H50A H 0.807342 0.334639 0.658245 0.224 Uiso 1 1 calc R U . . .
C51 C 0.8663(6) 0.4213(5) 0.6584(6) 0.141(4) Uani 1 1 d . . . . .
H51A H 0.821838 0.454745 0.655796 0.169 Uiso 1 1 calc R U . . .
C52 C 0.8470(4) 0.6799(4) 0.5679(3) 0.0744(17) Uani 1 1 d D . . . .
C57 C 0.5843(3) 0.6939(3) 0.8638(2) 0.0529(11) Uani 1 1 d . . . . .
H57A H 0.640565 0.689976 0.850415 0.063 Uiso 1 1 calc R U . . .
H57B H 0.572061 0.649182 0.886806 0.063 Uiso 1 1 calc R U . . .
C58 C 0.5589(3) 0.7584(2) 0.9099(2) 0.0457(10) Uani 1 1 d . . . . .
H58A H 0.504417 0.758106 0.928336 0.055 Uiso 1 1 calc R U . . .
H58B H 0.591636 0.755882 0.946994 0.055 Uiso 1 1 calc R U . . .
C59 C 0.5206(3) 0.8899(3) 0.9008(3) 0.0569(12) Uani 1 1 d . . . . .
H59A H 0.465156 0.883410 0.903073 0.068 Uiso 1 1 calc R U . . .
H59B H 0.528672 0.932546 0.872769 0.068 Uiso 1 1 calc R U . . .
C60 C 0.5412(3) 0.9028(3) 0.9716(3) 0.0689(15) Uani 1 1 d . . . . .
C61 C 0.4988(5) 0.8774(5) 1.0278(4) 0.104(2) Uani 1 1 d . . . . .
H61A H 0.455378 0.853328 1.022613 0.125 Uiso 1 1 calc R U . . .
C62 C 0.5189(8) 0.8867(6) 1.0916(5) 0.136(4) Uani 1 1 d . . . . .
H62A H 0.489514 0.869010 1.129036 0.163 Uiso 1 1 calc R U . . .
C63 C 0.5801(8) 0.9208(7) 1.0992(6) 0.133(4) Uani 1 1 d . . . . .
H63A H 0.593662 0.926145 1.142538 0.159 Uiso 1 1 calc R U . . .
C64 C 0.6240(6) 0.9483(6) 1.0468(6) 0.126(4) Uani 1 1 d . . . . .
H64A H 0.666106 0.973383 1.053619 0.152 Uiso 1 1 calc R U . . .
C65 C 0.6042(4) 0.9379(4) 0.9809(4) 0.096(2) Uani 1 1 d . . . . .
H65A H 0.634442 0.955206 0.943753 0.116 Uiso 1 1 calc R U . . .
C66 C 0.6227(3) 0.9254(3) 0.7315(3) 0.0614(14) Uani 1 1 d . . . . .
C67 C 0.6298(5) 0.9963(4) 0.6935(5) 0.104(3) Uani 1 1 d . . . . .
H67A H 0.666321 1.021893 0.714851 0.125 Uiso 1 1 calc R U . . .
H67B H 0.653328 0.985606 0.648166 0.125 Uiso 1 1 calc R U . . .
C68 C 0.5553(7) 1.0467(6) 0.6884(9) 0.219(9) Uani 1 1 d . . . . .
H68A H 0.525440 1.024642 0.657712 0.263 Uiso 1 1 calc R U . . .
H68B H 0.525547 1.045201 0.732413 0.263 Uiso 1 1 calc R U . . .
C69 C 0.5523(10) 1.1184(7) 0.6693(12) 0.276(12) Uani 1 1 d . . . . .
H69A H 0.575090 1.123411 0.623112 0.331 Uiso 1 1 calc R U . . .
H69B H 0.581570 1.143738 0.698112 0.331 Uiso 1 1 calc R U . . .
C70 C 0.4703(13) 1.1477(14) 0.6757(16) 0.41(2) Uani 1 1 d . . . . .
H70A H 0.465773 1.198086 0.662708 0.618 Uiso 1 1 calc R U . . .
H70B H 0.442098 1.122157 0.646995 0.618 Uiso 1 1 calc R U . . .
H70C H 0.448547 1.142388 0.721639 0.618 Uiso 1 1 calc R U . . .
C71 C 0.5999(3) 0.7689(3) 0.6241(2) 0.0549(12) Uani 1 1 d . . . . .
H71A H 0.653073 0.772653 0.634753 0.066 Uiso 1 1 calc R U . . .
H71B H 0.581095 0.812809 0.600027 0.066 Uiso 1 1 calc R U . . .
C72 C 0.5988(3) 0.7034(3) 0.5813(3) 0.0553(12) Uani 1 1 d . . . . .
H72A H 0.547277 0.703464 0.565236 0.066 Uiso 1 1 calc R U . . .
H72B H 0.637834 0.704084 0.542546 0.066 Uiso 1 1 calc R U . . .
C73 C 0.5928(3) 0.5712(3) 0.5983(3) 0.0694(15) Uani 1 1 d . . . . .
H73A H 0.537386 0.580346 0.591217 0.083 Uiso 1 1 calc R U . . .
H73B H 0.598356 0.532611 0.632144 0.083 Uiso 1 1 calc R U . . .
C74 C 0.6387(4) 0.5456(4) 0.5334(4) 0.0815(18) Uani 1 1 d . . . . .
C75 C 0.7160(5) 0.5154(5) 0.5334(5) 0.114(3) Uani 1 1 d . . . . .
H75A H 0.739469 0.511955 0.573545 0.137 Uiso 1 1 calc R U . . .
C76 C 0.7602(8) 0.4896(6) 0.4739(7) 0.153(5) Uani 1 1 d . . . . .
H76A H 0.811893 0.468194 0.475115 0.183 Uiso 1 1 calc R U . . .
C77 C 0.7277(10) 0.4958(6) 0.4160(7) 0.160(5) Uani 1 1 d . . . . .
H77A H 0.757323 0.479961 0.376540 0.192 Uiso 1 1 calc R U . . .
C78 C 0.6519(10) 0.5251(6) 0.4141(5) 0.150(5) Uani 1 1 d . . . . .
H78A H 0.629643 0.527919 0.373372 0.180 Uiso 1 1 calc R U . . .
C79 C 0.6059(6) 0.5517(5) 0.4731(4) 0.118(3) Uani 1 1 d . . . . .
H79A H 0.554246 0.572835 0.471014 0.142 Uiso 1 1 calc R U . . .
C80 C 0.6692(3) 0.5394(3) 0.7588(4) 0.0740(17) Uani 1 1 d . . . . .
C81 C 0.6861(4) 0.4696(4) 0.7988(5) 0.113(3) Uani 1 1 d . . . . .
H81A H 0.720419 0.436591 0.769292 0.136 Uiso 1 1 calc R U . . .
H81B H 0.716561 0.480399 0.834743 0.136 Uiso 1 1 calc R U . . .
C82 C 0.6243(5) 0.4307(4) 0.8288(5) 0.117(3) Uani 1 1 d . . . . .
H82A H 0.588738 0.426635 0.794792 0.141 Uiso 1 1 calc R U . . .
H82B H 0.595098 0.460416 0.864045 0.141 Uiso 1 1 calc R U . . .
C83 C 0.6429(6) 0.3579(5) 0.8584(7) 0.149(4) Uani 1 1 d . . . . .
H83A H 0.677460 0.330072 0.824703 0.179 Uiso 1 1 calc R U . . .
H83B H 0.673675 0.363103 0.895666 0.179 Uiso 1 1 calc R U . . .
C84 C 0.5830(8) 0.3149(7) 0.8824(10) 0.239(10) Uani 1 1 d . . . . .
H84A H 0.606569 0.269449 0.899709 0.358 Uiso 1 1 calc R U . . .
H84B H 0.549037 0.339563 0.917654 0.358 Uiso 1 1 calc R U . . .
H84C H 0.552849 0.306294 0.846181 0.358 Uiso 1 1 calc R U . . .
C85 C 0.3599(3) 0.8672(3) 0.7661(3) 0.0549(12) Uani 1 1 d . . . . .
H85A H 0.370457 0.895887 0.803081 0.066 Uiso 1 1 calc R U . . .
H85B H 0.305515 0.857031 0.773465 0.066 Uiso 1 1 calc R U . . .
C86 C 0.3734(3) 0.9082(3) 0.7002(3) 0.0587(13) Uani 1 1 d . . . . .
H86A H 0.333944 0.949988 0.698086 0.070 Uiso 1 1 calc R U . . .
H86B H 0.425071 0.925069 0.696081 0.070 Uiso 1 1 calc R U . . .
C87 C 0.4034(3) 0.8834(3) 0.5783(3) 0.0628(13) Uani 1 1 d . . . . .
H87A H 0.406383 0.844641 0.546608 0.075 Uiso 1 1 calc R U . . .
H87B H 0.456985 0.892580 0.583145 0.075 Uiso 1 1 calc R U . . .
C88 C 0.3603(4) 0.9509(3) 0.5484(3) 0.0700(15) Uani 1 1 d . . . . .
C89 C 0.3917(6) 1.0151(4) 0.5430(4) 0.110(3) Uani 1 1 d . . . . .
H89A H 0.440767 1.018590 0.557777 0.132 Uiso 1 1 calc R U . . .
C90 C 0.3480(9) 1.0766(5) 0.5145(6) 0.143(4) Uani 1 1 d . . . . .
H90A H 0.366642 1.121614 0.513357 0.172 Uiso 1 1 calc R U . . .
C91 C 0.2791(10) 1.0693(6) 0.4889(6) 0.145(5) Uani 1 1 d . . . . .
H91A H 0.252253 1.108748 0.467858 0.174 Uiso 1 1 calc R U . . .
C92 C 0.2501(7) 1.0068(7) 0.4937(5) 0.136(4) Uani 1 1 d . . . . .
H92A H 0.202336 1.002917 0.476670 0.163 Uiso 1 1 calc R U . . .
C93 C 0.2894(5) 0.9471(5) 0.5235(4) 0.101(2) Uani 1 1 d . . . . .
H93A H 0.267514 0.903616 0.526702 0.121 Uiso 1 1 calc R U . . .
C94 C 0.3408(3) 0.7136(3) 0.5642(3) 0.0621(13) Uani 1 1 d . . . . .
C95 C 0.3468(5) 0.6744(5) 0.4987(4) 0.102(3) Uani 1 1 d . . . . .
H95A H 0.354503 0.622944 0.509443 0.122 Uiso 1 1 calc R U . . .
H95B H 0.295995 0.684225 0.480916 0.122 Uiso 1 1 calc R U . . .
C96 C 0.4032(7) 0.6878(8) 0.4474(5) 0.168(5) Uani 1 1 d . . . . .
H96A H 0.454420 0.673239 0.463371 0.202 Uiso 1 1 calc R U . . .
H96B H 0.399133 0.739817 0.439323 0.202 Uiso 1 1 calc R U . . .
C97 C 0.4027(9) 0.6529(9) 0.3802(6) 0.196(7) Uani 1 1 d D . . . .
H97A H 0.390124 0.603841 0.389503 0.235 Uiso 1 1 calc R U . . .
H97B H 0.359409 0.678486 0.358094 0.235 Uiso 1 1 calc R U . . .
C98 C 0.4721(10) 0.6488(15) 0.3321(9) 0.332(15) Uani 1 1 d D . . . .
H98A H 0.461985 0.625167 0.292397 0.499 Uiso 1 1 calc R U . . .
H98B H 0.484771 0.696745 0.320111 0.499 Uiso 1 1 calc R U . . .
H98C H 0.515668 0.621656 0.351706 0.499 Uiso 1 1 calc R U . . .
C99 C 0.3975(3) 0.6025(2) 0.7255(3) 0.0548(12) Uani 1 1 d . . . . .
H99A H 0.424340 0.573465 0.688787 0.066 Uiso 1 1 calc R U . . .
H99B H 0.342075 0.612139 0.718575 0.066 Uiso 1 1 calc R U . . .
C100 C 0.4071(3) 0.5630(3) 0.7918(3) 0.0611(14) Uani 1 1 d . . . . .
H10F H 0.462440 0.546771 0.795373 0.073 Uiso 1 1 calc R U . . .
H10G H 0.378557 0.520924 0.794813 0.073 Uiso 1 1 calc R U . . .
C101 C 0.4026(3) 0.5907(3) 0.9143(3) 0.0623(13) Uani 1 1 d . . . . .
H10H H 0.392380 0.631657 0.943898 0.075 Uiso 1 1 calc R U . . .
H10I H 0.459234 0.577170 0.908505 0.075 Uiso 1 1 calc R U . . .
C102 C 0.3647(4) 0.5286(3) 0.9480(3) 0.0693(15) Uani 1 1 d . . . . .
C103 C 0.2899(5) 0.5386(4) 0.9790(4) 0.102(2) Uani 1 1 d . . . . .
H10A H 0.261934 0.584504 0.977723 0.123 Uiso 1 1 calc R U . . .
C104 C 0.2542(6) 0.4833(6) 1.0120(5) 0.126(3) Uani 1 1 d . . . . .
H10B H 0.203172 0.491818 1.033035 0.152 Uiso 1 1 calc R U . . .
C105 C 0.2943(9) 0.4167(6) 1.0134(5) 0.136(4) Uani 1 1 d . . . . .
H10C H 0.271280 0.379554 1.037297 0.163 Uiso 1 1 calc R U . . .
C106 C 0.3654(9) 0.4030(5) 0.9817(5) 0.135(4) Uani 1 1 d . . . . .
H10D H 0.390482 0.355779 0.980650 0.162 Uiso 1 1 calc R U . . .
C107 C 0.4039(6) 0.4598(4) 0.9492(4) 0.103(3) Uani 1 1 d . . . . .
H10E H 0.455264 0.450640 0.928936 0.124 Uiso 1 1 calc R U . . .
C108 C 0.2924(3) 0.7653(3) 0.9233(3) 0.0583(13) Uani 1 1 d . . . . .
C25A C 1.1296(10) 0.9972(8) 0.6809(9) 0.129(6) Uiso 0.682(17) 1 d D . P A 1
H25A H 1.077922 1.022534 0.674794 0.154 Uiso 0.682(17) 1 calc R U P A 1
H25B H 1.167247 1.008895 0.643632 0.154 Uiso 0.682(17) 1 calc R U P A 1
C26A C 1.1575(17) 1.0119(15) 0.7510(12) 0.235(13) Uiso 0.682(17) 1 d D . P A 1
H26A H 1.117215 1.002121 0.786872 0.282 Uiso 0.682(17) 1 calc R U P A 1
H26B H 1.205426 0.980532 0.758089 0.282 Uiso 0.682(17) 1 calc R U P A 1
C27A C 1.172(3) 1.088(2) 0.752(4) 0.47(4) Uiso 0.682(17) 1 d D . P A 1
H27A H 1.165227 1.109347 0.707542 0.568 Uiso 0.682(17) 1 calc R U P A 1
H27B H 1.131811 1.112952 0.783401 0.568 Uiso 0.682(17) 1 calc R U P A 1
C28A C 1.2472(18) 1.1005(15) 0.7697(16) 0.269(15) Uiso 0.682(17) 1 d D . P A 1
H28A H 1.242654 1.146007 0.791766 0.403 Uiso 0.682(17) 1 calc R U P A 1
H28B H 1.283327 1.101726 0.729729 0.403 Uiso 0.682(17) 1 calc R U P A 1
H28C H 1.266348 1.062340 0.799577 0.403 Uiso 0.682(17) 1 calc R U P A 1
C25B C 1.1240(16) 0.9938(11) 0.7223(14) 0.093(8) Uiso 0.318(17) 1 d D . P A 2
H25C H 1.069708 1.015986 0.726314 0.111 Uiso 0.318(17) 1 calc R U P A 2
H25D H 1.141273 0.988707 0.767166 0.111 Uiso 0.318(17) 1 calc R U P A 2
C26B C 1.1738(14) 1.0424(12) 0.6805(12) 0.091(8) Uiso 0.318(17) 1 d D . P A 2
H26C H 1.153204 1.051051 0.637053 0.109 Uiso 0.318(17) 1 calc R U P A 2
H26D H 1.226937 1.017873 0.672644 0.109 Uiso 0.318(17) 1 calc R U P A 2
C27B C 1.178(3) 1.115(2) 0.712(3) 0.19(2) Uiso 0.318(17) 1 d D . P A 2
H27C H 1.198936 1.107486 0.755126 0.233 Uiso 0.318(17) 1 calc R U P A 2
H27D H 1.212266 1.143114 0.682897 0.233 Uiso 0.318(17) 1 calc R U P A 2
C28B C 1.097(4) 1.156(4) 0.722(6) 0.50(8) Uiso 0.318(17) 1 d D . P A 2
H28D H 1.100182 1.201972 0.741311 0.746 Uiso 0.318(17) 1 calc R U P A 2
H28E H 1.076356 1.164428 0.678637 0.746 Uiso 0.318(17) 1 calc R U P A 2
H28F H 1.063053 1.128874 0.750718 0.746 Uiso 0.318(17) 1 calc R U P A 2
C53A C 0.8438(12) 0.7072(14) 0.4951(8) 0.121(6) Uiso 0.552(19) 1 d D . P B 1
H53A H 0.881813 0.742035 0.489313 0.146 Uiso 0.552(19) 1 calc R U P B 1
H53B H 0.867192 0.666037 0.468519 0.146 Uiso 0.552(19) 1 calc R U P B 1
C54A C 0.7828(14) 0.7375(16) 0.4605(12) 0.165(10) Uiso 0.552(19) 1 d D . P B 1
H54A H 0.747819 0.769616 0.490467 0.198 Uiso 0.552(19) 1 calc R U P B 1
H54B H 0.753309 0.699193 0.449097 0.198 Uiso 0.552(19) 1 calc R U P B 1
C55A C 0.805(4) 0.780(4) 0.397(3) 0.56(6) Uiso 0.552(19) 1 d D . P B 1
H55A H 0.797683 0.832071 0.400150 0.677 Uiso 0.552(19) 1 calc R U P B 1
H55B H 0.854005 0.761916 0.371187 0.677 Uiso 0.552(19) 1 calc R U P B 1
C56A C 0.733(4) 0.746(5) 0.381(4) 0.47(5) Uiso 0.552(19) 1 d D . P B 1
H56A H 0.721236 0.760315 0.336191 0.705 Uiso 0.552(19) 1 calc R U P B 1
H56B H 0.743855 0.694500 0.384535 0.705 Uiso 0.552(19) 1 calc R U P B 1
H56C H 0.689203 0.762575 0.412640 0.705 Uiso 0.552(19) 1 calc R U P B 1
C53B C 0.8579(11) 0.6677(13) 0.4910(8) 0.096(6) Uiso 0.448(19) 1 d D . P B 2
H53C H 0.891584 0.702821 0.471264 0.115 Uiso 0.448(19) 1 calc R U P B 2
H53D H 0.887707 0.620391 0.484389 0.115 Uiso 0.448(19) 1 calc R U P B 2
C54B C 0.7964(13) 0.6707(15) 0.4530(11) 0.125(9) Uiso 0.448(19) 1 d D . P B 2
H54C H 0.751158 0.691175 0.482333 0.150 Uiso 0.448(19) 1 calc R U P B 2
H54D H 0.788701 0.620559 0.447710 0.150 Uiso 0.448(19) 1 calc R U P B 2
C55B C 0.7852(14) 0.7055(16) 0.3863(11) 0.145(10) Uiso 0.448(19) 1 d D . P B 2
H55C H 0.805063 0.670981 0.351544 0.173 Uiso 0.448(19) 1 calc R U P B 2
H55D H 0.816081 0.746037 0.380073 0.173 Uiso 0.448(19) 1 calc R U P B 2
C56B C 0.7000(16) 0.7323(18) 0.3777(17) 0.151(11) Uiso 0.448(19) 1 d D . P B 2
H56D H 0.696379 0.754199 0.333664 0.227 Uiso 0.448(19) 1 calc R U P B 2
H56E H 0.669245 0.692244 0.382729 0.227 Uiso 0.448(19) 1 calc R U P B 2
H56F H 0.680268 0.767332 0.411270 0.227 Uiso 0.448(19) 1 calc R U P B 2
C09A C 0.2698(5) 0.8124(5) 0.9838(4) 0.102(2) Uani 0.602(19) 1 d . . P C 1
H09J H 0.219085 0.801461 1.005140 0.123 Uiso 0.602(19) 1 calc R U P C 1
H09K H 0.308317 0.800399 1.015952 0.123 Uiso 0.602(19) 1 calc R U P C 1
C10A C 0.2651(12) 0.8872(11) 0.9685(11) 0.144(8) Uiso 0.602(19) 1 d D . P C 1
H10J H 0.310695 0.896492 0.937980 0.173 Uiso 0.602(19) 1 calc R U P C 1
H10K H 0.267043 0.912792 1.009614 0.173 Uiso 0.602(19) 1 calc R U P C 1
C11A C 0.1949(8) 0.9155(8) 0.9383(7) 0.170(5) Uani 0.602(19) 1 d D . P C 1
H11J H 0.177465 0.876192 0.915343 0.204 Uiso 0.602(19) 1 calc R U P C 1
H11K H 0.209572 0.951061 0.904009 0.204 Uiso 0.602(19) 1 calc R U P C 1
C12A C 0.1269(17) 0.949(2) 0.9814(19) 0.27(2) Uiso 0.602(19) 1 d D . P C 1
H12C H 0.084820 0.965537 0.954268 0.412 Uiso 0.602(19) 1 calc R U P C 1
H12D H 0.109588 0.914626 1.014708 0.412 Uiso 0.602(19) 1 calc R U P C 1
H12E H 0.141860 0.989878 1.003316 0.412 Uiso 0.602(19) 1 calc R U P C 1
C09B C 0.2698(5) 0.8124(5) 0.9838(4) 0.102(2) Uani 0.398(19) 1 d . . P C 2
H09L H 0.271691 0.779906 1.022831 0.123 Uiso 0.398(19) 1 calc R U P C 2
H09M H 0.312470 0.841913 0.985226 0.123 Uiso 0.398(19) 1 calc R U P C 2
C10B C 0.1985(12) 0.8605(10) 0.9957(10) 0.092(7) Uiso 0.398(19) 1 d D . P C 2
H10L H 0.197893 0.884659 1.038060 0.111 Uiso 0.398(19) 1 calc R U P C 2
H10M H 0.153273 0.833550 0.998315 0.111 Uiso 0.398(19) 1 calc R U P C 2
C11B C 0.1949(8) 0.9155(8) 0.9383(7) 0.170(5) Uani 0.398(19) 1 d D . P C 2
H11L H 0.201307 0.892276 0.895039 0.204 Uiso 0.398(19) 1 calc R U P C 2
H11M H 0.234785 0.948168 0.939171 0.204 Uiso 0.398(19) 1 calc R U P C 2
C12B C 0.1059(15) 0.9579(16) 0.9541(16) 0.140(11) Uiso 0.398(19) 1 d D . P C 2
H12F H 0.096506 0.994961 0.920178 0.209 Uiso 0.398(19) 1 calc R U P C 2
H12G H 0.067879 0.924023 0.953781 0.209 Uiso 0.398(19) 1 calc R U P C 2
H12H H 0.101052 0.979406 0.997512 0.209 Uiso 0.398(19) 1 calc R U P C 2


_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 O2 1.928(4) . ?
Cu1 O1 1.963(3) . ?
Cu1 O4 1.976(3) . ?
Cu1 N1 2.030(4) . ?
Cu1 Cu2 2.8897(10) . ?
C1 O1 1.414(5) . ?
C1 C2 1.492(7) . ?
O1 Cu2 1.952(3) . ?
N1 C3 1.467(7) . ?
N1 C2 1.504(7) . ?
Cu2 O5 1.928(4) . ?
Cu2 O4 1.980(3) . ?
Cu2 N2 2.018(4) . ?
Cu2 O7 2.420(3) . ?
O2 C10 1.274(6) . ?
N2 C17 1.469(7) . ?
N2 C16 1.504(7) . ?
Cu3 O8 1.927(4) . ?
Cu3 O7 1.970(3) . ?
Cu3 O10 1.975(3) . ?
Cu3 N3 2.024(4) . ?
Cu3 Cu4 2.8971(11) . ?
C3 C4 1.500(8) . ?
O3 C10 1.186(7) . ?
N3 C31 1.497(7) . ?
N3 C30 1.499(6) . ?
Cu4 O11 1.925(4) . ?
Cu4 O10 1.964(3) . ?
Cu4 O7 1.985(3) . ?
Cu4 N4 2.024(4) . ?
Cu4 O4 2.419(3) . ?
C4 C5 1.381(8) . ?
C4 C9 1.382(8) . ?
O4 C15 1.405(6) . ?
N4 C45 1.479(7) . ?
N4 C44 1.503(7) . ?
C5 C6 1.395(11) . ?
Cu5 O14 1.919(3) . ?
Cu5 O13 1.950(3) . ?
Cu5 O16 1.997(3) . ?
Cu5 N5 2.032(4) . ?
Cu5 O19 2.402(3) . ?
Cu5 Cu6 2.9050(11) . ?
O5 C24 1.263(6) . ?
N5 C58 1.488(6) . ?
N5 C59 1.496(6) . ?
Cu6 O17 1.943(3) . ?
Cu6 O16 1.960(3) . ?
Cu6 O13 1.970(3) . ?
Cu6 N6 2.014(4) . ?
Cu6 O22 2.417(3) . ?
C6 C7 1.352(12) . ?
O6 C24 1.191(8) . ?
N6 C73 1.477(7) . ?
N6 C72 1.502(7) . ?
Cu7 O20 1.926(3) . ?
Cu7 O22 1.961(3) . ?
Cu7 O19 1.978(3) . ?
Cu7 N7 2.010(4) . ?
Cu7 Cu8 2.8804(11) . ?
C7 C8 1.357(11) . ?
O7 C29 1.399(5) . ?
N7 C87 1.477(6) . ?
N7 C86 1.497(7) . ?
Cu8 O23 1.941(3) . ?
Cu8 O19 1.953(3) . ?
Cu8 O22 1.971(3) . ?
Cu8 N8 2.001(4) . ?
C8 C9 1.379(9) . ?
O8 C38 1.249(6) . ?
N8 C101 1.484(6) . ?
N8 C100 1.504(7) . ?
O9 C38 1.177(7) . ?
O9 O27 3.151(9) . ?
C10 C11 1.513(9) . ?
O10 C43 1.415(5) . ?
C11 C12 1.418(8) . ?
O11 C52 1.265(7) . ?
C12 C13 1.443(13) . ?
O12 C52 1.183(8) . ?
O12 O27 3.111(9) . ?
O13 C57 1.409(5) . ?
C13 C14 1.384(16) . ?
O14 C66 1.255(6) . ?
C15 C16 1.505(8) . ?
O15 C66 1.175(7) . ?
O15 O27 3.082(9) . ?
O16 C71 1.413(5) . ?
C17 C18 1.487(8) . ?
O17 C80 1.255(6) . ?
O18 C80 1.204(8) . ?
O18 O27 3.203(9) . ?
C18 C19 1.369(9) . ?
C18 C23 1.398(9) . ?
C19 C20 1.403(9) . ?
O19 C85 1.398(5) . ?
O20 C94 1.275(6) . ?
C20 C21 1.344(11) . ?
O21 C94 1.211(7) . ?
O21 O25 3.140(8) . ?
C21 C22 1.341(13) . ?
C22 C23 1.374(12) . ?
O22 C99 1.405(5) . ?
O23 C108 1.262(6) . ?
O24 C108 1.219(7) . ?
O24 O25 3.229(8) . ?
C24 C25A 1.540(14) . ?
C24 C25B 1.60(2) . ?
C29 C30 1.514(7) . ?
C31 C32 1.502(7) . ?
C32 C37 1.357(8) . ?
C32 C33 1.377(8) . ?
C33 C34 1.386(10) . ?
C34 C35 1.347(12) . ?
C35 C36 1.365(12) . ?
C36 C37 1.389(10) . ?
C38 C39 1.498(8) . ?
C39 C40 1.491(13) . ?
C40 C41 1.442(9) . ?
C41 C42 1.606(17) . ?
C43 C44 1.515(7) . ?
C45 C46 1.505(8) . ?
C46 C51 1.340(10) . ?
C46 C47 1.368(10) . ?
C47 C48 1.414(13) . ?
C48 C49 1.355(16) . ?
C49 C50 1.312(17) . ?
C50 C51 1.376(14) . ?
C52 C53A 1.526(16) . ?
C52 C53B 1.550(16) . ?
C57 C58 1.533(7) . ?
C59 C60 1.525(8) . ?
C60 C65 1.360(9) . ?
C60 C61 1.374(10) . ?
C61 C62 1.374(12) . ?
C62 C63 1.315(15) . ?
C63 C64 1.347(15) . ?
C64 C65 1.417(12) . ?
C66 C67 1.509(8) . ?
C67 C68 1.502(13) . ?
C68 C69 1.370(15) . ?
C69 C70 1.44(2) . ?
C71 C72 1.518(7) . ?
C73 C74 1.507(8) . ?
C74 C75 1.376(11) . ?
C74 C79 1.376(11) . ?
C75 C76 1.410(12) . ?
C76 C77 1.328(17) . ?
C77 C78 1.352(17) . ?
C78 C79 1.418(14) . ?
C80 C81 1.512(9) . ?
C81 C82 1.425(10) . ?
C82 C83 1.469(10) . ?
C83 C84 1.413(14) . ?
C85 C86 1.509(7) . ?
C87 C88 1.514(8) . ?
C88 C89 1.365(10) . ?
C88 C93 1.372(10) . ?
C89 C90 1.426(13) . ?
C90 C91 1.359(16) . ?
C91 C92 1.316(16) . ?
C92 C93 1.377(11) . ?
C94 C95 1.509(9) . ?
C95 C96 1.373(11) . ?
C96 C97 1.512(13) . ?
C97 C98 1.448(9) . ?
C99 C100 1.503(8) . ?
C101 C102 1.497(8) . ?
C102 C103 1.359(10) . ?
C102 C107 1.375(9) . ?
C103 C104 1.374(10) . ?
C104 C105 1.344(15) . ?
C105 C106 1.317(15) . ?
C106 C107 1.416(13) . ?
C108 C09B 1.508(9) . ?
C108 C09A 1.508(9) . ?
C25A C26A 1.57(2) . ?
C26A C27A 1.46(3) . ?
C27A C28A 1.42(3) . ?
C25B C26B 1.49(2) . ?
C26B C27B 1.53(3) . ?
C27B C28B 1.49(3) . ?
C53A C54A 1.37(2) . ?
C54A C55A 1.51(3) . ?
C54A C56A 1.87(8) . ?
C55A C56A 1.50(3) . ?
C53B C54B 1.355(19) . ?
C54B C55B 1.48(2) . ?
C55B C56B 1.51(3) . ?
C09A C10A 1.41(2) . ?
C10A C11A 1.44(2) . ?
C11A C12A 1.47(2) . ?
C09B C10B 1.43(2) . ?
C10B C11B 1.51(2) . ?
C11B C12B 1.64(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
O2 Cu1 O1 177.11(16) . . ?
O2 Cu1 O4 94.47(15) . . ?
O1 Cu1 O4 83.15(12) . . ?
O2 Cu1 N1 97.38(16) . . ?
O1 Cu1 N1 84.72(15) . . ?
O4 Cu1 N1 165.23(15) . . ?
O2 Cu1 Cu2 134.97(13) . . ?
O1 Cu1 Cu2 42.28(9) . . ?
O4 Cu1 Cu2 43.14(9) . . ?
N1 Cu1 Cu2 122.74(12) . . ?
O1 C1 C2 107.4(4) . . ?
C1 O1 Cu2 127.6(3) . . ?
C1 O1 Cu1 109.0(3) . . ?
Cu2 O1 Cu1 95.16(13) . . ?
C3 N1 C2 114.0(4) . . ?
C3 N1 Cu1 113.7(3) . . ?
C2 N1 Cu1 106.6(3) . . ?
C1 C2 N1 108.1(4) . . ?
O5 Cu2 O1 94.66(16) . . ?
O5 Cu2 O4 176.40(16) . . ?
O1 Cu2 O4 83.32(12) . . ?
O5 Cu2 N2 96.61(18) . . ?
O1 Cu2 N2 165.34(16) . . ?
O4 Cu2 N2 84.90(15) . . ?
O5 Cu2 O7 102.22(13) . . ?
O1 Cu2 O7 80.18(11) . . ?
O4 Cu2 O7 80.42(11) . . ?
N2 Cu2 O7 106.41(14) . . ?
O5 Cu2 Cu1 134.17(14) . . ?
O1 Cu2 Cu1 42.56(9) . . ?
O4 Cu2 Cu1 43.03(9) . . ?
N2 Cu2 Cu1 123.53(13) . . ?
O7 Cu2 Cu1 87.80(7) . . ?
C10 O2 Cu1 117.7(4) . . ?
C17 N2 C16 114.0(5) . . ?
C17 N2 Cu2 112.4(4) . . ?
C16 N2 Cu2 107.5(3) . . ?
O8 Cu3 O7 178.25(14) . . ?
O8 Cu3 O10 94.80(14) . . ?
O7 Cu3 O10 83.46(12) . . ?
O8 Cu3 N3 97.28(16) . . ?
O7 Cu3 N3 84.43(15) . . ?
O10 Cu3 N3 165.66(15) . . ?
O8 Cu3 Cu4 135.17(12) . . ?
O7 Cu3 Cu4 43.12(9) . . ?
O10 Cu3 Cu4 42.50(9) . . ?
N3 Cu3 Cu4 123.66(12) . . ?
N1 C3 C4 118.0(5) . . ?
C31 N3 C30 112.9(4) . . ?
C31 N3 Cu3 114.0(3) . . ?
C30 N3 Cu3 107.7(3) . . ?
O11 Cu4 O10 178.68(15) . . ?
O11 Cu4 O7 95.48(15) . . ?
O10 Cu4 O7 83.34(12) . . ?
O11 Cu4 N4 96.43(18) . . ?
O10 Cu4 N4 84.83(15) . . ?
O7 Cu4 N4 164.78(15) . . ?
O11 Cu4 O4 98.51(13) . . ?
O10 Cu4 O4 80.70(11) . . ?
O7 Cu4 O4 80.34(11) . . ?
N4 Cu4 O4 107.13(14) . . ?
O11 Cu4 Cu3 136.23(13) . . ?
O10 Cu4 Cu3 42.80(9) . . ?
O7 Cu4 Cu3 42.69(9) . . ?
N4 Cu4 Cu3 123.10(13) . . ?
O4 Cu4 Cu3 87.81(7) . . ?
C5 C4 C9 116.9(6) . . ?
C5 C4 C3 119.2(6) . . ?
C9 C4 C3 123.9(5) . . ?
C15 O4 Cu1 126.9(3) . . ?
C15 O4 Cu2 108.1(3) . . ?
Cu1 O4 Cu2 93.83(13) . . ?
C15 O4 Cu4 122.0(3) . . ?
Cu1 O4 Cu4 100.00(11) . . ?
Cu2 O4 Cu4 99.56(12) . . ?
C45 N4 C44 112.6(4) . . ?
C45 N4 Cu4 114.2(3) . . ?
C44 N4 Cu4 107.3(3) . . ?
C4 C5 C6 121.4(7) . . ?
O14 Cu5 O13 177.87(15) . . ?
O14 Cu5 O16 95.27(14) . . ?
O13 Cu5 O16 82.73(12) . . ?
O14 Cu5 N5 97.93(16) . . ?
O13 Cu5 N5 83.90(14) . . ?
O16 Cu5 N5 162.74(14) . . ?
O14 Cu5 O19 98.28(12) . . ?
O13 Cu5 O19 82.05(11) . . ?
O16 Cu5 O19 77.85(11) . . ?
N5 Cu5 O19 111.01(13) . . ?
O14 Cu5 Cu6 135.44(12) . . ?
O13 Cu5 Cu6 42.44(9) . . ?
O16 Cu5 Cu6 42.26(8) . . ?
N5 Cu5 Cu6 121.68(11) . . ?
O19 Cu5 Cu6 86.57(7) . . ?
C24 O5 Cu2 117.6(4) . . ?
C58 N5 C59 111.1(4) . . ?
C58 N5 Cu5 108.2(3) . . ?
C59 N5 Cu5 116.7(3) . . ?
O17 Cu6 O16 176.59(15) . . ?
O17 Cu6 O13 94.11(14) . . ?
O16 Cu6 O13 83.19(12) . . ?
O17 Cu6 N6 97.58(17) . . ?
O16 Cu6 N6 84.74(16) . . ?
O13 Cu6 N6 164.82(15) . . ?
O17 Cu6 O22 100.38(13) . . ?
O16 Cu6 O22 81.14(11) . . ?
O13 Cu6 O22 77.98(11) . . ?
N6 Cu6 O22 109.19(13) . . ?
O17 Cu6 Cu5 133.59(12) . . ?
O16 Cu6 Cu5 43.25(9) . . ?
O13 Cu6 Cu5 41.92(8) . . ?
N6 Cu6 Cu5 123.81(13) . . ?
O22 Cu6 Cu5 86.05(7) . . ?
C7 C6 C5 119.0(7) . . ?
C73 N6 C72 113.0(4) . . ?
C73 N6 Cu6 115.1(3) . . ?
C72 N6 Cu6 107.7(3) . . ?
O20 Cu7 O22 94.73(15) . . ?
O20 Cu7 O19 177.47(15) . . ?
O22 Cu7 O19 82.80(12) . . ?
O20 Cu7 N7 97.25(16) . . ?
O22 Cu7 N7 165.10(15) . . ?
O19 Cu7 N7 85.11(14) . . ?
O20 Cu7 Cu8 134.92(12) . . ?
O22 Cu7 Cu8 43.05(9) . . ?
O19 Cu7 Cu8 42.55(8) . . ?
N7 Cu7 Cu8 122.66(12) . . ?
C6 C7 C8 121.6(7) . . ?
C29 O7 Cu3 109.1(3) . . ?
C29 O7 Cu4 127.4(3) . . ?
Cu3 O7 Cu4 94.19(12) . . ?
C29 O7 Cu2 120.7(3) . . ?
Cu3 O7 Cu2 100.15(12) . . ?
Cu4 O7 Cu2 99.39(12) . . ?
C87 N7 C86 113.2(4) . . ?
C87 N7 Cu7 116.6(3) . . ?
C86 N7 Cu7 107.3(3) . . ?
O23 Cu8 O19 92.84(14) . . ?
O23 Cu8 O22 175.81(14) . . ?
O19 Cu8 O22 83.17(12) . . ?
O23 Cu8 N8 98.48(16) . . ?
O19 Cu8 N8 166.08(15) . . ?
O22 Cu8 N8 85.28(14) . . ?
O23 Cu8 Cu7 133.04(12) . . ?
O19 Cu8 Cu7 43.22(9) . . ?
O22 Cu8 Cu7 42.77(9) . . ?
N8 Cu8 Cu7 123.32(12) . . ?
C7 C8 C9 119.0(8) . . ?
C38 O8 Cu3 120.3(4) . . ?
C101 N8 C100 114.2(4) . . ?
C101 N8 Cu8 115.3(3) . . ?
C100 N8 Cu8 106.8(3) . . ?
C38 O9 O27 120.5(6) . . ?
C8 C9 C4 122.1(6) . . ?
O3 C10 O2 124.6(6) . . ?
O3 C10 C11 122.0(6) . . ?
O2 C10 C11 113.3(6) . . ?
C43 O10 Cu4 108.7(3) . . ?
C43 O10 Cu3 125.7(3) . . ?
Cu4 O10 Cu3 94.70(12) . . ?
C12 C11 C10 122.8(8) . . ?
C52 O11 Cu4 118.2(4) . . ?
C11 C12 C13 124.3(10) . . ?
C52 O12 O27 126.9(5) . . ?
C57 O13 Cu5 110.3(3) . . ?
C57 O13 Cu6 123.7(3) . . ?
Cu5 O13 Cu6 95.65(12) . . ?
C14 C13 C12 119.1(14) . . ?
C66 O14 Cu5 118.5(3) . . ?
O4 C15 C16 108.3(4) . . ?
C66 O15 O27 123.5(6) . . ?
N2 C16 C15 108.2(4) . . ?
C71 O16 Cu6 109.6(3) . . ?
C71 O16 Cu5 128.3(3) . . ?
Cu6 O16 Cu5 94.49(13) . . ?
N2 C17 C18 118.6(5) . . ?
C80 O17 Cu6 118.5(4) . . ?
C80 O18 O27 116.9(6) . . ?
C19 C18 C23 116.4(6) . . ?
C19 C18 C17 124.6(5) . . ?
C23 C18 C17 118.9(6) . . ?
C18 C19 C20 121.5(7) . . ?
C85 O19 Cu8 127.6(3) . . ?
C85 O19 Cu7 108.9(3) . . ?
Cu8 O19 Cu7 94.23(12) . . ?
C85 O19 Cu5 119.0(3) . . ?
Cu8 O19 Cu5 98.55(11) . . ?
Cu7 O19 Cu5 104.03(12) . . ?
C94 O20 Cu7 120.3(4) . . ?
C21 C20 C19 119.7(8) . . ?
C94 O21 O25 116.4(4) . . ?
C22 C21 C20 120.3(7) . . ?
C21 C22 C23 120.9(8) . . ?
C99 O22 Cu7 128.8(3) . . ?
C99 O22 Cu8 109.5(3) . . ?
Cu7 O22 Cu8 94.19(13) . . ?
C99 O22 Cu6 117.2(3) . . ?
Cu7 O22 Cu6 99.36(12) . . ?
Cu8 O22 Cu6 103.06(12) . . ?
C22 C23 C18 121.1(9) . . ?
C108 O23 Cu8 119.4(3) . . ?
C108 O24 O25 113.5(4) . . ?
O6 C24 O5 124.0(6) . . ?
O6 C24 C25A 117.7(9) . . ?
O5 C24 C25A 116.2(8) . . ?
O6 C24 C25B 123.8(11) . . ?
O5 C24 C25B 110.1(11) . . ?
O6 O25 O3 155.2(3) 1_455 1_455 ?
O6 O25 O21 63.3(2) 1_455 . ?
O3 O25 O21 119.6(3) 1_455 . ?
O6 O25 O24 117.3(3) 1_455 . ?
O3 O25 O24 67.1(2) 1_455 . ?
O21 O25 O24 164.5(3) . . ?
O15 O27 O12 119.3(3) . . ?
O15 O27 O9 62.1(3) . . ?
O12 O27 O9 160.9(2) . . ?
O15 O27 O18 158.3(2) . . ?
O12 O27 O18 63.0(2) . . ?
O9 O27 O18 123.7(3) . . ?
O7 C29 C30 107.6(4) . . ?
N3 C30 C29 108.0(4) . . ?
N3 C31 C32 116.4(4) . . ?
C37 C32 C33 118.2(6) . . ?
C37 C32 C31 122.8(5) . . ?
C33 C32 C31 119.0(5) . . ?
C32 C33 C34 121.0(7) . . ?
C35 C34 C33 120.0(8) . . ?
C34 C35 C36 119.9(8) . . ?
C35 C36 C37 120.1(7) . . ?
C32 C37 C36 120.8(7) . . ?
O9 C38 O8 123.4(6) . . ?
O9 C38 C39 118.5(5) . . ?
O8 C38 C39 118.1(5) . . ?
C40 C39 C38 117.5(6) . . ?
C41 C40 C39 116.2(11) . . ?
C40 C41 C42 106.4(13) . . ?
O10 C43 C44 107.0(4) . . ?
N4 C44 C43 107.6(4) . . ?
N4 C45 C46 116.6(5) . . ?
C51 C46 C47 116.0(7) . . ?
C51 C46 C45 123.9(7) . . ?
C47 C46 C45 120.0(7) . . ?
C46 C47 C48 120.7(9) . . ?
C49 C48 C47 119.7(11) . . ?
C50 C49 C48 119.2(11) . . ?
C49 C50 C51 120.9(12) . . ?
C46 C51 C50 123.2(10) . . ?
O12 C52 O11 123.4(6) . . ?
O12 C52 C53A 120.7(9) . . ?
O11 C52 C53A 114.0(9) . . ?
O12 C52 C53B 123.2(9) . . ?
O11 C52 C53B 111.6(8) . . ?
O13 C57 C58 106.1(4) . . ?
N5 C58 C57 107.4(4) . . ?
N5 C59 C60 113.6(4) . . ?
C65 C60 C61 117.9(7) . . ?
C65 C60 C59 120.7(7) . . ?
C61 C60 C59 121.4(6) . . ?
C62 C61 C60 121.5(9) . . ?
C63 C62 C61 119.4(11) . . ?
C62 C63 C64 122.7(11) . . ?
C63 C64 C65 118.1(10) . . ?
C60 C65 C64 120.3(9) . . ?
O15 C66 O14 124.0(5) . . ?
O15 C66 C67 119.0(5) . . ?
O14 C66 C67 117.0(5) . . ?
C68 C67 C66 117.2(7) . . ?
C69 C68 C67 124.9(10) . . ?
C68 C69 C70 107.0(17) . . ?
O16 C71 C72 107.1(4) . . ?
N6 C72 C71 107.4(4) . . ?
N6 C73 C74 114.6(5) . . ?
C75 C74 C79 118.2(8) . . ?
C75 C74 C73 119.9(7) . . ?
C79 C74 C73 122.0(7) . . ?
C74 C75 C76 121.4(10) . . ?
C77 C76 C75 119.7(12) . . ?
C76 C77 C78 120.5(11) . . ?
C77 C78 C79 121.1(11) . . ?
C74 C79 C78 119.0(10) . . ?
O18 C80 O17 124.9(6) . . ?
O18 C80 C81 118.9(6) . . ?
O17 C80 C81 116.1(6) . . ?
C82 C81 C80 121.8(6) . . ?
C81 C82 C83 120.2(7) . . ?
C84 C83 C82 121.7(9) . . ?
O19 C85 C86 108.4(4) . . ?
N7 C86 C85 108.1(4) . . ?
N7 C87 C88 115.5(5) . . ?
C89 C88 C93 118.8(7) . . ?
C89 C88 C87 121.6(7) . . ?
C93 C88 C87 119.5(6) . . ?
C88 C89 C90 118.9(9) . . ?
C91 C90 C89 119.7(10) . . ?
C92 C91 C90 120.6(10) . . ?
C91 C92 C93 120.9(11) . . ?
C88 C93 C92 121.0(9) . . ?
O21 C94 O20 124.1(5) . . ?
O21 C94 C95 120.9(5) . . ?
O20 C94 C95 115.0(6) . . ?
C96 C95 C94 120.4(7) . . ?
C95 C96 C97 118.9(10) . . ?
C98 C97 C96 120.1(12) . . ?
O22 C99 C100 107.5(4) . . ?
C99 C100 N8 108.6(4) . . ?
N8 C101 C102 114.7(4) . . ?
C103 C102 C107 117.5(7) . . ?
C103 C102 C101 121.0(6) . . ?
C107 C102 C101 121.5(7) . . ?
C102 C103 C104 122.5(8) . . ?
C105 C104 C103 118.9(10) . . ?
C106 C105 C104 121.5(9) . . ?
C105 C106 C107 120.2(9) . . ?
C102 C107 C106 119.4(9) . . ?
O24 C108 O23 125.1(5) . . ?
O24 C108 C09B 119.6(5) . . ?
O23 C108 C09B 115.2(5) . . ?
O24 C108 C09A 119.6(5) . . ?
O23 C108 C09A 115.2(5) . . ?
C24 C25A C26A 97.1(14) . . ?
C27A C26A C25A 109(3) . . ?
C28A C27A C26A 116(3) . . ?
C26B C25B C24 113.1(18) . . ?
C25B C26B C27B 114(3) . . ?
C28B C27B C26B 110(3) . . ?
C54A C53A C52 132.1(18) . . ?
C53A C54A C55A 117(3) . . ?
C53A C54A C56A 149(3) . . ?
C55A C54A C56A 52(2) . . ?
C56A C55A C54A 77(4) . . ?
C55A C56A C54A 52(2) . . ?
C54B C53B C52 122.8(17) . . ?
C53B C54B C55B 130(2) . . ?
C54B C55B C56B 113(2) . . ?
C10A C09A C108 114.0(11) . . ?
C09A C10A C11A 113.8(16) . . ?
C10A C11A C12A 119.0(19) . . ?
C10B C09B C108 125.8(11) . . ?
C09B C10B C11B 108.2(15) . . ?
C10B C11B C12B 101.8(15) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1C O24 0.98 2.25 3.115(6) 146.0 1_655 yes
N2 H2C O21 0.98 2.24 3.097(6) 144.9 1_655 yes
N7 H7B O6 0.98 2.17 3.076(6) 152.7 1_455 yes
N8 H8B O3 0.98 2.21 3.083(6) 147.1 1_455 yes
N3 H3C O15 0.98 2.09 2.977(6) 149.6 . yes
N5 H5B O9 0.98 2.04 2.951(6) 153.7 . yes
N6 H6B O12 0.98 2.18 3.062(6) 148.6 . yes
N4 H4A O18 0.98 2.10 2.997(6) 150.8 . yes

_refine_diff_density_max         0.816
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.095

