# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_Fe(II)
_database_code_depnum_ccdc_archive 'CCDC 1944946'
loop_
_audit_author_name
_audit_author_address
'Daopeng Zhang'
;Shandong University of Technology
China
;
_audit_update_record             
;
2019-11-26 deposited with the CCDC.	2020-03-20 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         'C26H56Cu2FeN14, 10(H2O)'
_chemical_formula_sum            'C26 H76 Cu2 Fe N14 O10'
_chemical_formula_weight         927.96

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'
Fe Fe 0.3463 0.8444 '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                   18.753(2)
_cell_length_b                   17.8461(13)
_cell_length_c                   15.4856(15)
_cell_angle_alpha                90
_cell_angle_beta                 115.938(13)
_cell_angle_gamma                90
_cell_volume                     4660.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2101
_cell_measurement_theta_min      2.598
_cell_measurement_theta_max      26.398

_exptl_crystal_description       block
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.270
_shelx_estimated_absorpt_T_min   0.651
_shelx_estimated_absorpt_T_max   0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_process_details   
;
SADABS '(Bruker,  2004)'
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7645
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.324
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_full        25.008
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4090
_reflns_number_gt                2982
_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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL (Sheldrick, 2018)'
_computing_publication_material  SHELXL
_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)+(0.1324P)²+16.4638P] 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         4090
_refine_ls_number_parameters     261
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0739
_refine_ls_wR_factor_ref         0.2333
_refine_ls_wR_factor_gt          0.2057
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

# start Validation Reply Form
_vrf_PLAT417_FeII                
;
PROBLEM: Short Inter D-H..H-D       H1O1     ..H4A      .       2.07 Ang.  
RESPONSE: There are too many co-crystallized solvent water molecules in 
the crystal lattice, resulting in abundant H-bond interactions, and this 
maybe caused by the intermolecular hydrogen bond interactions.
;
_vrf_PLAT420_FeII                
;
PROBLEM: D-H Without Acceptor       O2       --H1O2     .     Please Check 
RESPONSE: The electronic density arround some solvent O atoms are
somewhat weak, making it difficultly to accurately conform the position
and the direction of the H atoms bonded.
;
# end Validation Reply Form

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 0.7500 0.2500 0.0000 0.0485(4) Uani 1 2 d S U P . .
Cu2 Cu 1.0000 0.0000 0.0000 0.0431(4) Uani 1 2 d S . P . .
Fe1 Fe 1.0000 0.15425(6) 0.2500 0.0271(3) Uani 1 2 d S T P . .
O1 O 0.1944(4) 0.9184(3) 0.2030(4) 0.0708(15) Uani 1 1 d . . . . .
H1O1 H 0.2260 0.9062 0.1795 1.3(10) Uiso 1 1 d R . . . .
H2O1 H 0.2208 0.9199 0.2637 0.05(2) Uiso 1 1 d R . . . .
O2 O 0.1731(5) 0.3710(5) 0.1211(6) 0.128(3) Uani 1 1 d . . . . .
H1O2 H 0.1662 0.4166 0.1312 0.153 Uiso 1 1 d R U . . .
H2O2 H 0.1928 0.3486 0.1750 0.153 Uiso 1 1 d R U . . .
O3 O 0.6780(4) 0.0432(4) 0.8468(5) 0.100(2) Uani 1 1 d . . . . .
H2O3 H 0.7252 0.0268 0.8744 0.120 Uiso 1 1 d R U . . .
H1O3 H 0.6462 0.0070 0.8217 1.7(16) Uiso 1 1 d R . . . .
O4 O 0.0321(6) 0.4361(5) 0.1851(7) 0.142(3) Uani 1 1 d . . . . .
H1O4 H -0.0127 0.4277 0.1381 0.170 Uiso 1 1 d R U . . .
H2O4 H 0.0409 0.4011 0.2258 0.170 Uiso 1 1 d R U . . .
O5 O 0.0000 0.5000 0.0000 0.161(14) Uani 0.5 2 d S . P . .
H1O5 H -0.0300 0.4624 -0.0239 0.194 Uiso 0.25 1 d R U P . .
H2O5 H 0.0365 0.4868 0.0540 0.194 Uiso 0.25 1 d R U P . .
O6 O 0.5000 0.867(2) 0.7500 0.174(13) Uani 0.5 2 d S T P . .
H206 H 0.5373 0.8381 0.7538 0.209 Uiso 0.5 1 d R U P . .
O7 O 0.6146(9) 0.9316(8) 0.9266(9) 0.106(5) Uani 0.5 1 d . . P . .
H207 H 0.6274 0.8904 0.9095 0.127 Uiso 0.5 1 d R U P . .
H107 H 0.6567 0.9577 0.9551 0.127 Uiso 0.5 1 d R U P . .
N1 N 0.8577(3) 0.1546(3) 0.0505(4) 0.0484(13) Uani 1 1 d . U . . .
N2 N 1.0707(4) 0.2807(4) 0.1760(5) 0.0646(17) Uani 1 1 d . . . . .
N3 N 1.0796(3) 0.0300(3) 0.1850(4) 0.0486(13) Uani 1 1 d . . . . .
N4 N 0.7401(3) 0.2372(3) -0.1357(4) 0.0462(13) Uani 1 1 d . . . . .
H4A H 0.7751 0.2024 -0.1326 0.055 Uiso 1 1 calc R U . . .
H4B H 0.6923 0.2181 -0.1711 0.055 Uiso 1 1 calc R U . . .
N5 N 0.6664(4) 0.1700(3) -0.0303(4) 0.0556(15) Uani 1 1 d . . . . .
H5A H 0.6195 0.1924 -0.0501 0.067 Uiso 1 1 calc R U . . .
H5B H 0.6652 0.1427 -0.0790 0.067 Uiso 1 1 calc R U . . .
N6 N 0.9902(3) 0.1122(3) -0.0251(4) 0.0500(14) Uani 1 1 d . . . . .
H6A H 0.9388 0.1235 -0.0513 0.060 Uiso 1 1 calc R U . . .
H6B H 1.0125 0.1351 0.0316 0.060 Uiso 1 1 calc R U . . .
N7 N 1.1079(3) 0.0014(3) -0.0006(5) 0.0535(15) Uani 1 1 d . . . . .
H7A H 1.1432 0.0113 0.0592 0.064 Uiso 1 1 calc R U . . .
H7B H 1.1175 -0.0452 -0.0133 0.064 Uiso 1 1 calc R U . . .
C1 C 0.9106(3) 0.1542(3) 0.1270(4) 0.0324(12) Uani 1 1 d . . . . .
C2 C 1.0460(4) 0.2321(3) 0.2044(4) 0.0392(14) Uani 1 1 d . . . . .
C3 C 1.0502(3) 0.0772(3) 0.2096(4) 0.0315(12) Uani 1 1 d . . . . .
C4 C 1.1265(5) 0.0504(5) -0.0629(7) 0.071(2) Uani 1 1 d . . . . .
H4C H 1.0949 0.0354 -0.1290 0.086 Uiso 1 1 calc R U . . .
H4D H 1.1819 0.0438 -0.0488 0.086 Uiso 1 1 calc R U . . .
C5 C 1.1112(4) 0.1351(4) -0.0522(5) 0.0509(17) Uani 1 1 d . . . . .
C6 C 1.0240(6) 0.1453(6) -0.0859(8) 0.092(3) Uani 1 1 d . . . . .
H6C H 1.0127 0.1986 -0.0915 0.110 Uiso 1 1 calc R U . . .
H6D H 0.9968 0.1239 -0.1497 0.110 Uiso 1 1 calc R U . . .
C7 C 1.1360(8) 0.1734(7) -0.1233(9) 0.115(4) Uani 1 1 d . . . . .
H7C H 1.1087 0.2204 -0.1431 0.173 Uiso 1 1 calc R U . . .
H7D H 1.1226 0.1418 -0.1784 0.173 Uiso 1 1 calc R U . . .
H7E H 1.1921 0.1820 -0.0930 0.173 Uiso 1 1 calc R U . . .
C8 C 1.1611(7) 0.1613(7) 0.0473(8) 0.114(4) Uani 1 1 d . . . . .
H8A H 1.1933 0.2027 0.0457 0.171 Uiso 1 1 calc R U . . .
H8B H 1.1947 0.1211 0.0842 0.171 Uiso 1 1 calc R U . . .
H8C H 1.1276 0.1771 0.0763 0.171 Uiso 1 1 calc R U . . .
C9 C 0.6770(6) 0.1170(5) 0.0520(7) 0.087(3) Uani 1 1 d . . . . .
H9A H 0.6366 0.0783 0.0281 0.104 Uiso 1 1 calc R U . . .
H9B H 0.7283 0.0927 0.0750 0.104 Uiso 1 1 calc R U . . .
C10 C 0.6713(5) 0.1569(4) 0.1345(5) 0.0539(18) Uani 1 1 d . . . . .
C11 C 0.7500(6) 0.2013(5) 0.1885(6) 0.080(3) Uani 1 1 d . . . . .
H11A H 0.7520 0.2201 0.2483 0.096 Uiso 1 1 calc R U . . .
H11B H 0.7942 0.1671 0.2045 0.096 Uiso 1 1 calc R U . . .
C12 C 0.6737(9) 0.0953(7) 0.2060(10) 0.133(5) Uani 1 1 d . . . . .
H12A H 0.6787 0.1182 0.2645 0.199 Uiso 1 1 calc R U . . .
H12B H 0.7182 0.0629 0.2195 0.199 Uiso 1 1 calc R U . . .
H12C H 0.6256 0.0666 0.1783 0.199 Uiso 1 1 calc R U . . .
C13 C 0.6021(6) 0.2030(6) 0.1069(8) 0.097(3) Uani 1 1 d . . . . .
H13A H 0.5966 0.2343 0.0539 0.146 Uiso 1 1 calc R U . . .
H13B H 0.6073 0.2338 0.1601 0.146 Uiso 1 1 calc R U . . .
H13C H 0.5560 0.1718 0.0881 0.146 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 N5 2.018(6) 7_655 ?
Cu1 N5 2.018(6) . ?
Cu1 N4 2.040(5) 7_655 ?
Cu1 N4 2.040(5) . ?
Cu1 N1 2.491(6) . ?
Cu2 N7 2.028(5) 5_755 ?
Cu2 N7 2.028(5) . ?
Cu2 N6 2.032(5) 5_755 ?
Cu2 N6 2.032(5) . ?
Cu2 N3 2.643(5) . ?
Fe1 C1 1.909(6) 2_755 ?
Fe1 C1 1.909(6) . ?
Fe1 C3 1.919(6) . ?
Fe1 C3 1.919(6) 2_755 ?
Fe1 C2 1.925(6) 2_755 ?
Fe1 C2 1.925(6) . ?
O1 H1O1 0.8501 . ?
O1 H2O1 0.8500 . ?
O2 H1O2 0.8500 . ?
O2 H2O2 0.8500 . ?
O3 H2O3 0.8500 . ?
O3 H1O3 0.8500 . ?
O4 H1O4 0.8500 . ?
O4 H2O4 0.8499 . ?
O5 H1O5 0.8500 . ?
O5 H2O5 0.8500 . ?
O6 H206 0.8552 . ?
O7 H207 0.8507 . ?
O7 H107 0.8553 . ?
N1 C1 1.166(7) . ?
N2 C2 1.158(8) . ?
N3 C3 1.159(7) . ?
N4 C11 1.429(9) 7_655 ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N5 C9 1.530(11) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N6 C6 1.469(10) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N7 C4 1.452(10) . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
C4 C5 1.561(11) . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C5 C8 1.487(12) . ?
C5 C6 1.495(11) . ?
C5 C7 1.530(12) . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
C7 H7C 0.9600 . ?
C7 H7D 0.9600 . ?
C7 H7E 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.506(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C13 1.436(12) . ?
C10 C12 1.547(13) . ?
C10 C11 1.557(12) . ?
C11 N4 1.429(9) 7_655 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

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
N5 Cu1 N5 180.0(3) 7_655 . ?
N5 Cu1 N4 88.3(2) 7_655 7_655 ?
N5 Cu1 N4 91.7(2) . 7_655 ?
N5 Cu1 N4 91.7(2) 7_655 . ?
N5 Cu1 N4 88.3(2) . . ?
N4 Cu1 N4 180.0 7_655 . ?
N5 Cu1 N1 88.2(2) 7_655 . ?
N5 Cu1 N1 91.8(2) . . ?
N4 Cu1 N1 93.27(19) 7_655 . ?
N4 Cu1 N1 86.73(19) . . ?
N7 Cu2 N7 180.0 5_755 . ?
N7 Cu2 N6 89.6(2) 5_755 5_755 ?
N7 Cu2 N6 90.4(2) . 5_755 ?
N7 Cu2 N6 90.4(2) 5_755 . ?
N7 Cu2 N6 89.6(2) . . ?
N6 Cu2 N6 180.0 5_755 . ?
N7 Cu2 N3 95.1(2) 5_755 . ?
N7 Cu2 N3 84.9(2) . . ?
N6 Cu2 N3 91.8(2) 5_755 . ?
N6 Cu2 N3 88.2(2) . . ?
C1 Fe1 C1 180.0(3) 2_755 . ?
C1 Fe1 C3 89.0(2) 2_755 . ?
C1 Fe1 C3 91.0(2) . . ?
C1 Fe1 C3 91.0(2) 2_755 2_755 ?
C1 Fe1 C3 89.0(2) . 2_755 ?
C3 Fe1 C3 88.5(3) . 2_755 ?
C1 Fe1 C2 88.5(2) 2_755 2_755 ?
C1 Fe1 C2 91.6(2) . 2_755 ?
C3 Fe1 C2 177.4(2) . 2_755 ?
C3 Fe1 C2 92.0(2) 2_755 2_755 ?
C1 Fe1 C2 91.6(2) 2_755 . ?
C1 Fe1 C2 88.5(2) . . ?
C3 Fe1 C2 92.0(2) . . ?
C3 Fe1 C2 177.4(2) 2_755 . ?
C2 Fe1 C2 87.6(4) 2_755 . ?
H1O1 O1 H2O1 107.7 . . ?
H1O2 O2 H2O2 107.7 . . ?
H2O3 O3 H1O3 109.6 . . ?
H1O4 O4 H2O4 107.7 . . ?
H1O5 O5 H2O5 107.7 . . ?
H207 O7 H107 107.9 . . ?
C1 N1 Cu1 122.5(4) . . ?
C3 N3 Cu2 112.3(4) . . ?
C11 N4 Cu1 121.8(5) 7_655 . ?
C11 N4 H4A 106.9 7_655 . ?
Cu1 N4 H4A 106.9 . . ?
C11 N4 H4B 106.9 7_655 . ?
Cu1 N4 H4B 106.9 . . ?
H4A N4 H4B 106.7 . . ?
C9 N5 Cu1 116.1(5) . . ?
C9 N5 H5A 108.3 . . ?
Cu1 N5 H5A 108.3 . . ?
C9 N5 H5B 108.3 . . ?
Cu1 N5 H5B 108.3 . . ?
H5A N5 H5B 107.4 . . ?
C6 N6 Cu2 119.4(5) . . ?
C6 N6 H6A 107.5 . . ?
Cu2 N6 H6A 107.5 . . ?
C6 N6 H6B 107.5 . . ?
Cu2 N6 H6B 107.5 . . ?
H6A N6 H6B 107.0 . . ?
C4 N7 Cu2 122.7(5) . . ?
C4 N7 H7A 106.7 . . ?
Cu2 N7 H7A 106.7 . . ?
C4 N7 H7B 106.7 . . ?
Cu2 N7 H7B 106.7 . . ?
H7A N7 H7B 106.6 . . ?
N1 C1 Fe1 177.8(5) . . ?
N2 C2 Fe1 177.1(6) . . ?
N3 C3 Fe1 178.9(5) . . ?
N7 C4 C5 113.9(6) . . ?
N7 C4 H4C 108.8 . . ?
C5 C4 H4C 108.8 . . ?
N7 C4 H4D 108.8 . . ?
C5 C4 H4D 108.8 . . ?
H4C C4 H4D 107.7 . . ?
C8 C5 C6 114.8(8) . . ?
C8 C5 C7 110.7(8) . . ?
C6 C5 C7 108.9(7) . . ?
C8 C5 C4 110.7(8) . . ?
C6 C5 C4 107.8(7) . . ?
C7 C5 C4 103.3(7) . . ?
N6 C6 C5 116.1(7) . . ?
N6 C6 H6C 108.3 . . ?
C5 C6 H6C 108.3 . . ?
N6 C6 H6D 108.3 . . ?
C5 C6 H6D 108.3 . . ?
H6C C6 H6D 107.4 . . ?
C5 C7 H7C 109.5 . . ?
C5 C7 H7D 109.5 . . ?
H7C C7 H7D 109.5 . . ?
C5 C7 H7E 109.5 . . ?
H7C C7 H7E 109.5 . . ?
H7D C7 H7E 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N5 112.5(7) . . ?
C10 C9 H9A 109.1 . . ?
N5 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
N5 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C13 C10 C9 114.1(8) . . ?
C13 C10 C12 111.1(9) . . ?
C9 C10 C12 106.3(8) . . ?
C13 C10 C11 112.9(8) . . ?
C9 C10 C11 107.1(7) . . ?
C12 C10 C11 104.7(8) . . ?
N4 C11 C10 114.4(6) 7_655 . ?
N4 C11 H11A 108.7 7_655 . ?
C10 C11 H11A 108.7 . . ?
N4 C11 H11B 108.7 7_655 . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_refine_diff_density_max         1.246
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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_Febbp-Cu
_database_code_depnum_ccdc_archive 'CCDC 1944949'
loop_
_audit_author_name
_audit_author_address
'Daopeng Zhang'
;Shandong University of Technology
China
;
_audit_update_record             
;
2019-11-26 deposited with the CCDC.	2020-03-20 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         2(C32H39CuFeN12),2(C1.5H3.5N0.5O0.5),5(H2O)
_chemical_formula_sum            'C33.50 H47.50 Cu Fe N12.50 O3'
_chemical_formula_weight         792.74

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'
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'
Fe Fe 0.3463 0.8444 '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                   11.7106(14)
_cell_length_b                   14.7097(15)
_cell_length_c                   16.8351(19)
_cell_angle_alpha                101.737(9)
_cell_angle_beta                 110.012(11)
_cell_angle_gamma                104.303(10)
_cell_volume                     2504.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2712
_cell_measurement_theta_min      2.782
_cell_measurement_theta_max      26.129

_exptl_crystal_description       block
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.753
_shelx_estimated_absorpt_T_min   0.768
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_process_details   
;
SADABS '(Bruker,  2004)'
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13935
_diffrn_reflns_av_unetI/netI     0.1043
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.105
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             8748
_reflns_number_gt                5357
_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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL (Sheldrick, 2018)'
_computing_publication_material  SHELXL
_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)+(0.1959P)²+3.2608P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8748
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0857
_refine_ls_wR_factor_ref         0.3082
_refine_ls_wR_factor_gt          0.2593
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.003

# start Validation Reply Form 
_vrf_PLAT420_Febbp-Cu            
; 
PROBLEM: D-H Without Acceptor       O4       --H104     .     Please Check 
RESPONSE: The electronic density arround the solvent O atom are somewhat weak, 
making it difficultly to accurately conform the position and the direction of 
the H atom bonded. 
;
# end Validation Reply Form 

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 0.5000 0.5000 0.5000 0.0393(4) Uani 1 2 d S . P . .
Cu2 Cu 0.0000 0.0000 0.0000 0.0454(4) Uani 1 2 d S . P . .
Fe1 Fe 0.07521(9) 0.23695(7) 0.29257(6) 0.0313(3) Uani 1 1 d . . . . .
O1 O 0.5597(6) 0.3360(5) 0.2919(4) 0.0744(19) Uani 1 1 d . . . . .
H1O1 H 0.5011 0.2892 0.2465 0.089 Uiso 1 1 d R U . . .
H2O1 H 0.6272 0.3517 0.2819 0.089 Uiso 1 1 d R U . . .
O2 O 0.6769(18) 0.5963(12) 0.3100(14) 0.106(6) Uani 0.5 1 d . . P . .
O4 O 0.3975(9) 0.1447(7) 0.1196(8) 0.151(4) Uani 1 1 d . . . . .
H1O4 H 0.4440 0.1092 0.1325 0.182 Uiso 1 1 d R U . . .
H2O4 H 0.4139 0.1685 0.0811 0.182 Uiso 1 1 d R U . . .
O6 O 0.392(3) 0.425(2) 0.1159(18) 0.098(11) Uani 0.25 1 d . . P . .
H1O6 H 0.4432 0.4845 0.1439 0.118 Uiso 0.25 1 d R U P . .
H2O6 H 0.3158 0.4269 0.0929 0.118 Uiso 0.25 1 d R U P . .
O8 O 0.5446(16) 0.1468(15) 0.0636(13) 0.055(6) Uani 0.25 1 d . . P . .
N1 N 0.2620(7) 0.4155(5) 0.4617(4) 0.0615(18) Uani 1 1 d . . . . .
N2 N -0.0851(7) 0.0619(5) 0.1138(4) 0.0605(18) Uani 1 1 d . . . . .
N3 N 0.2682(6) 0.3043(5) 0.2125(4) 0.0504(15) Uani 1 1 d . . . . .
N4 N -0.0450(5) 0.1952(4) 0.3453(3) 0.0354(12) Uani 1 1 d . . . . .
N5 N 0.1495(5) 0.1487(4) 0.3464(3) 0.0372(13) Uani 1 1 d . . . . .
N6 N 0.1296(6) 0.0403(5) 0.4254(4) 0.0505(16) Uani 1 1 d . . . . .
N7 N -0.0388(5) 0.3102(4) 0.2531(3) 0.0350(12) Uani 1 1 d . . . . .
N8 N -0.2223(6) 0.3424(5) 0.2498(4) 0.0497(16) Uani 1 1 d . . . . .
N9 N 0.4598(6) 0.5113(5) 0.3755(4) 0.0469(15) Uani 1 1 d . . . . .
H9A H 0.5344 0.5438 0.3750 0.056 Uiso 1 1 calc R U . . .
H9B H 0.4318 0.4504 0.3381 0.056 Uiso 1 1 calc R U . . .
N10 N 0.4846(6) 0.6344(4) 0.5433(4) 0.0452(14) Uani 1 1 d . . . . .
H10A H 0.4704 0.6373 0.5923 0.054 Uiso 1 1 calc R U . . .
H10B H 0.5609 0.6805 0.5593 0.054 Uiso 1 1 calc R U . . .
N11 N 0.1557(6) 0.0016(5) 0.1018(4) 0.0565(17) Uani 1 1 d . . . . .
H11A H 0.2242 0.0486 0.1061 0.068 Uiso 1 1 calc R U . . .
H11B H 0.1448 0.0208 0.1515 0.068 Uiso 1 1 calc R U . . .
N12 N -0.1017(6) -0.1400(5) -0.0107(4) 0.0545(17) Uani 1 1 d . . . . .
H12A H -0.1412 -0.1341 0.0259 0.065 Uiso 1 1 calc R U . . .
H12B H -0.1635 -0.1670 -0.0658 0.065 Uiso 1 1 calc R U . . .
N13 N 0.876(2) 0.6187(17) 0.3659(13) 0.083(6) Uani 0.5 1 d . . P . .
C1 C 0.1897(7) 0.3500(5) 0.4011(4) 0.0390(16) Uani 1 1 d . . . . .
C2 C -0.0292(7) 0.1272(5) 0.1807(4) 0.0380(15) Uani 1 1 d . . . . .
C3 C 0.1962(7) 0.2794(5) 0.2420(4) 0.0375(15) Uani 1 1 d . . . . .
C4 C -0.1425(7) 0.2301(5) 0.3331(4) 0.0423(16) Uani 1 1 d . . . . .
C5 C -0.2304(8) 0.1998(6) 0.3683(6) 0.057(2) Uani 1 1 d . . . . .
H5A H -0.2998 0.2224 0.3596 0.068 Uiso 1 1 calc R U . . .
C6 C -0.2130(9) 0.1361(8) 0.4159(6) 0.070(3) Uani 1 1 d . . . . .
H6 H -0.2714 0.1153 0.4401 0.084 Uiso 1 1 calc R U . . .
C7 C -0.1121(8) 0.1018(7) 0.4291(6) 0.063(2) Uani 1 1 d . . . . .
H7 H -0.1008 0.0590 0.4625 0.076 Uiso 1 1 calc R U . . .
C8 C -0.0264(7) 0.1323(5) 0.3916(4) 0.0414(16) Uani 1 1 d . . . . .
C9 C 0.0864(7) 0.1046(5) 0.3919(5) 0.0432(17) Uani 1 1 d . . . . .
C10 C 0.2452(6) 0.1083(5) 0.3524(4) 0.0364(15) Uani 1 1 d . . . . .
C11 C 0.2317(8) 0.0416(5) 0.4013(5) 0.0461(17) Uani 1 1 d . . . . .
C12 C 0.3162(8) -0.0132(6) 0.4172(5) 0.056(2) Uani 1 1 d . . . . .
H12 H 0.3098 -0.0569 0.4497 0.067 Uiso 1 1 calc R U . . .
C13 C 0.4091(8) 0.0003(6) 0.3828(5) 0.058(2) Uani 1 1 d . . . . .
H13 H 0.4650 -0.0355 0.3922 0.069 Uiso 1 1 calc R U . . .
C14 C 0.4209(7) 0.0656(6) 0.3348(5) 0.0492(18) Uani 1 1 d . . . . .
H14 H 0.4839 0.0722 0.3125 0.059 Uiso 1 1 calc R U . . .
C15 C 0.3395(7) 0.1223(5) 0.3191(4) 0.0405(16) Uani 1 1 d . . . . .
H15 H 0.3485 0.1670 0.2878 0.049 Uiso 1 1 calc R U . . .
C16 C -0.1400(7) 0.2960(5) 0.2790(4) 0.0385(16) Uani 1 1 d . . . . .
C17 C -0.0569(7) 0.3738(5) 0.2046(4) 0.0406(16) Uani 1 1 d . . . . .
C18 C -0.1726(8) 0.3920(6) 0.2024(5) 0.0478(18) Uani 1 1 d . . . . .
C19 C -0.2153(10) 0.4531(8) 0.1565(6) 0.073(3) Uani 1 1 d . . . . .
H19 H -0.2895 0.4665 0.1550 0.087 Uiso 1 1 calc R U . . .
C20 C -0.1475(11) 0.4936(8) 0.1133(7) 0.077(3) Uani 1 1 d . . . . .
H20 H -0.1768 0.5340 0.0814 0.093 Uiso 1 1 calc R U . . .
C21 C -0.0362(10) 0.4758(7) 0.1161(6) 0.067(2) Uani 1 1 d . . . . .
H21 H 0.0078 0.5051 0.0861 0.081 Uiso 1 1 calc R U . . .
C22 C 0.0123(8) 0.4167(6) 0.1615(5) 0.0473(18) Uani 1 1 d . . . . .
H22 H 0.0880 0.4058 0.1632 0.057 Uiso 1 1 calc R U . . .
C23 C 0.3670(9) 0.5586(6) 0.3382(5) 0.058(2) Uani 1 1 d . . . . .
H23A H 0.2814 0.5175 0.3281 0.069 Uiso 1 1 calc R U . . .
H23B H 0.3652 0.5616 0.2808 0.069 Uiso 1 1 calc R U . . .
C24 C 0.3960(9) 0.6620(6) 0.3962(5) 0.059(2) Uani 1 1 d . . . . .
C25 C 0.2915(13) 0.6988(9) 0.3431(7) 0.107(4) Uani 1 1 d . . . . .
H25A H 0.2985 0.7014 0.2884 0.161 Uiso 1 1 calc R U . . .
H25B H 0.3033 0.7636 0.3777 0.161 Uiso 1 1 calc R U . . .
H25C H 0.2074 0.6543 0.3302 0.161 Uiso 1 1 calc R U . . .
C26 C 0.5310(11) 0.7294(7) 0.4113(7) 0.084(3) Uani 1 1 d . . . . .
H26A H 0.5963 0.7069 0.4450 0.126 Uiso 1 1 calc R U . . .
H26B H 0.5461 0.7962 0.4434 0.126 Uiso 1 1 calc R U . . .
H26C H 0.5344 0.7270 0.3547 0.126 Uiso 1 1 calc R U . . .
C27 C 0.3846(8) 0.6616(6) 0.4818(5) 0.055(2) Uani 1 1 d . . . . .
H27A H 0.3891 0.7270 0.5117 0.066 Uiso 1 1 calc R U . . .
H27B H 0.3002 0.6156 0.4684 0.066 Uiso 1 1 calc R U . . .
C28 C 0.1897(10) -0.0868(7) 0.1018(7) 0.074(3) Uani 1 1 d . . . . .
H28A H 0.2669 -0.0721 0.1553 0.089 Uiso 1 1 calc R U . . .
H28B H 0.2095 -0.1066 0.0509 0.089 Uiso 1 1 calc R U . . .
C29 C 0.0383(14) -0.1475(9) 0.1723(7) 0.113(5) Uani 1 1 d . . . . .
H29A H 0.1088 -0.1343 0.2283 0.170 Uiso 1 1 calc R U . . .
H29B H -0.0343 -0.2016 0.1646 0.170 Uiso 1 1 calc R U . . .
H29C H 0.0142 -0.0897 0.1716 0.170 Uiso 1 1 calc R U . . .
C30 C 0.0792(11) -0.1738(7) 0.0981(6) 0.079(3) Uani 1 1 d . . . . .
C31 C 0.1281(17) -0.2613(9) 0.1023(10) 0.151(7) Uani 1 1 d . . . . .
H31A H 0.1348 -0.2872 0.0476 0.227 Uiso 1 1 calc R U . . .
H31B H 0.0684 -0.3121 0.1108 0.227 Uiso 1 1 calc R U . . .
H31C H 0.2116 -0.2393 0.1511 0.227 Uiso 1 1 calc R U . . .
C32 C -0.0374(10) -0.2106(6) 0.0069(6) 0.071(3) Uani 1 1 d . . . . .
H32A H -0.0080 -0.2281 -0.0395 0.085 Uiso 1 1 calc R U . . .
H32B H -0.0999 -0.2702 0.0034 0.085 Uiso 1 1 calc R U . . .
C34 C 0.921(3) 0.689(3) 0.347(2) 0.136(13) Uani 0.5 1 d . . P . .
H34A H 0.9052 0.6688 0.2847 0.204 Uiso 0.5 1 calc R U P . .
H34B H 1.0128 0.7174 0.3822 0.204 Uiso 0.5 1 calc R U P . .
H34C H 0.8815 0.7374 0.3573 0.204 Uiso 0.5 1 calc R U P . .
C35 C 0.963(3) 0.587(2) 0.4087(17) 0.140(14) Uani 0.5 1 d . . P . .
H35A H 0.9227 0.5215 0.4089 0.211 Uiso 0.5 1 calc R U P . .
H35B H 1.0109 0.6303 0.4689 0.211 Uiso 0.5 1 calc R U P . .
H35C H 1.0214 0.5843 0.3802 0.211 Uiso 0.5 1 calc R U P . .
C36 C 0.761(2) 0.5756(18) 0.3463(14) 0.079(7) Uani 0.5 1 d . . P . .
H36 H 0.7424 0.5196 0.3635 0.095 Uiso 0.5 1 calc R U P . .


_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 N9 2.036(6) . ?
Cu1 N9 2.036(6) 2_666 ?
Cu1 N10 2.038(5) . ?
Cu1 N10 2.038(5) 2_666 ?
Cu1 N1 2.542(7) . ?
Cu2 N11 2.021(6) . ?
Cu2 N11 2.021(6) 2 ?
Cu2 N12 2.045(7) 2 ?
Cu2 N12 2.045(7) . ?
Cu2 N2 2.557(7) . ?
Fe1 C3 1.930(7) . ?
Fe1 N5 1.939(5) . ?
Fe1 N7 1.945(5) . ?
Fe1 N4 1.949(5) . ?
Fe1 C2 1.965(7) . ?
Fe1 C1 1.971(7) . ?
O1 H1O1 0.8500 . ?
O1 H2O1 0.8501 . ?
O2 C36 1.12(3) . ?
O4 H1O4 0.8499 . ?
O4 H2O4 0.8501 . ?
O6 H1O6 0.8500 . ?
O6 H2O6 0.8500 . ?
N1 C1 1.136(9) . ?
N2 C2 1.168(9) . ?
N3 C3 1.141(9) . ?
N4 C8 1.337(9) . ?
N4 C4 1.335(9) . ?
N5 C10 1.376(8) . ?
N5 C9 1.381(9) . ?
N6 C9 1.313(9) . ?
N6 C11 1.385(10) . ?
N7 C17 1.370(8) . ?
N7 C16 1.380(8) . ?
N8 C16 1.331(9) . ?
N8 C18 1.361(10) . ?
N9 C23 1.464(9) . ?
N9 H9A 0.8900 . ?
N9 H9B 0.8900 . ?
N10 C27 1.475(9) . ?
N10 H10A 0.8900 . ?
N10 H10B 0.8900 . ?
N11 C28 1.451(10) . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
N12 C32 1.446(11) . ?
N12 H12A 0.8900 . ?
N12 H12B 0.8900 . ?
N13 C36 1.23(3) . ?
N13 C35 1.29(4) . ?
N13 C34 1.20(4) . ?
C4 C5 1.381(10) . ?
C4 C16 1.460(10) . ?
C5 C6 1.361(12) . ?
C5 H5A 0.9300 . ?
C6 C7 1.364(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.391(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.474(10) . ?
C10 C15 1.391(9) . ?
C10 C11 1.417(10) . ?
C11 C12 1.414(10) . ?
C12 C13 1.389(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.407(10) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C17 C22 1.385(10) . ?
C17 C18 1.434(10) . ?
C18 C19 1.377(11) . ?
C19 C20 1.360(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.372(11) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.516(11) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C27 1.492(12) . ?
C24 C25 1.537(12) . ?
C24 C26 1.549(14) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C30 1.552(15) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.499(15) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C32 1.542(12) . ?
C30 C31 1.537(14) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9300 . ?

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
N9 Cu1 N9 180.0 . 2_666 ?
N9 Cu1 N10 91.0(2) . . ?
N9 Cu1 N10 89.0(2) 2_666 . ?
N9 Cu1 N10 89.0(2) . 2_666 ?
N9 Cu1 N10 91.0(2) 2_666 2_666 ?
N10 Cu1 N10 180.0 . 2_666 ?
N9 Cu1 N1 92.0(2) . . ?
N9 Cu1 N1 88.0(2) 2_666 . ?
N10 Cu1 N1 90.2(2) . . ?
N10 Cu1 N1 89.8(2) 2_666 . ?
N11 Cu2 N11 180.0 . 2 ?
N11 Cu2 N12 89.1(3) . 2 ?
N11 Cu2 N12 90.9(3) 2 2 ?
N11 Cu2 N12 90.9(3) . . ?
N11 Cu2 N12 89.1(3) 2 . ?
N12 Cu2 N12 180.0 2 . ?
N11 Cu2 N2 88.4(3) . . ?
N11 Cu2 N2 91.6(3) 2 . ?
N12 Cu2 N2 93.1(2) 2 . ?
N12 Cu2 N2 86.9(2) . . ?
C3 Fe1 N5 98.5(3) . . ?
C3 Fe1 N7 99.5(2) . . ?
N5 Fe1 N7 161.9(2) . . ?
C3 Fe1 N4 179.2(3) . . ?
N5 Fe1 N4 81.2(2) . . ?
N7 Fe1 N4 80.7(2) . . ?
C3 Fe1 C2 88.0(3) . . ?
N5 Fe1 C2 89.7(3) . . ?
N7 Fe1 C2 90.1(3) . . ?
N4 Fe1 C2 92.8(2) . . ?
C3 Fe1 C1 87.6(3) . . ?
N5 Fe1 C1 90.7(3) . . ?
N7 Fe1 C1 90.8(3) . . ?
N4 Fe1 C1 91.6(2) . . ?
C2 Fe1 C1 175.6(3) . . ?
H1O1 O1 H2O1 107.7 . . ?
H1O4 O4 H2O4 107.7 . . ?
H1O6 O6 H2O6 107.7 . . ?
C1 N1 Cu1 127.2(6) . . ?
C2 N2 Cu2 128.1(6) . . ?
C8 N4 C4 123.1(6) . . ?
C8 N4 Fe1 118.4(5) . . ?
C4 N4 Fe1 118.6(5) . . ?
C10 N5 C9 103.9(5) . . ?
C10 N5 Fe1 141.3(5) . . ?
C9 N5 Fe1 114.7(4) . . ?
C9 N6 C11 102.5(6) . . ?
C17 N7 C16 103.9(5) . . ?
C17 N7 Fe1 141.4(5) . . ?
C16 N7 Fe1 114.7(4) . . ?
C16 N8 C18 103.5(6) . . ?
C23 N9 Cu1 120.4(5) . . ?
C23 N9 H9A 107.2 . . ?
Cu1 N9 H9A 107.2 . . ?
C23 N9 H9B 107.2 . . ?
Cu1 N9 H9B 107.2 . . ?
H9A N9 H9B 106.9 . . ?
C27 N10 Cu1 118.2(4) . . ?
C27 N10 H10A 107.8 . . ?
Cu1 N10 H10A 107.8 . . ?
C27 N10 H10B 107.8 . . ?
Cu1 N10 H10B 107.8 . . ?
H10A N10 H10B 107.1 . . ?
C28 N11 Cu2 120.8(5) . . ?
C28 N11 H11A 107.1 . . ?
Cu2 N11 H11A 107.1 . . ?
C28 N11 H11B 107.1 . . ?
Cu2 N11 H11B 107.1 . . ?
H11A N11 H11B 106.8 . . ?
C32 N12 Cu2 120.9(6) . . ?
C32 N12 H12A 107.1 . . ?
Cu2 N12 H12A 107.1 . . ?
C32 N12 H12B 107.1 . . ?
Cu2 N12 H12B 107.1 . . ?
H12A N12 H12B 106.8 . . ?
C36 N13 C35 120(3) . . ?
C36 N13 C34 127(3) . . ?
C35 N13 C34 112(3) . . ?
N1 C1 Fe1 175.5(6) . . ?
N2 C2 Fe1 176.3(6) . . ?
N3 C3 Fe1 179.6(7) . . ?
N4 C4 C5 119.4(7) . . ?
N4 C4 C16 111.2(6) . . ?
C5 C4 C16 129.4(7) . . ?
C6 C5 C4 118.5(8) . . ?
C6 C5 H5A 120.8 . . ?
C4 C5 H5A 120.8 . . ?
C5 C6 C7 121.7(8) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C8 118.6(8) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
N4 C8 C7 118.7(7) . . ?
N4 C8 C9 111.0(6) . . ?
C7 C8 C9 130.2(7) . . ?
N6 C9 N5 116.6(6) . . ?
N6 C9 C8 128.6(7) . . ?
N5 C9 C8 114.7(6) . . ?
N5 C10 C15 131.5(6) . . ?
N5 C10 C11 106.3(6) . . ?
C15 C10 C11 122.2(6) . . ?
N6 C11 C12 129.8(7) . . ?
N6 C11 C10 110.7(6) . . ?
C12 C11 C10 119.5(7) . . ?
C13 C12 C11 117.9(7) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C12 C13 C14 121.9(7) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C15 121.5(7) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C10 C15 C14 117.0(7) . . ?
C10 C15 H15 121.5 . . ?
C14 C15 H15 121.5 . . ?
N8 C16 N7 115.8(6) . . ?
N8 C16 C4 129.4(6) . . ?
N7 C16 C4 114.8(6) . . ?
N7 C17 C22 132.1(7) . . ?
N7 C17 C18 106.7(6) . . ?
C22 C17 C18 121.2(6) . . ?
N8 C18 C19 130.6(8) . . ?
N8 C18 C17 110.1(6) . . ?
C19 C18 C17 119.2(7) . . ?
C20 C19 C18 119.0(8) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 121.2(8) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 122.6(8) . . ?
C22 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C21 C22 C17 116.7(7) . . ?
C21 C22 H22 121.6 . . ?
C17 C22 H22 121.6 . . ?
N9 C23 C24 114.4(7) . . ?
N9 C23 H23A 108.7 . . ?
C24 C23 H23A 108.6 . . ?
N9 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C27 C24 C23 111.7(7) . . ?
C27 C24 C25 108.0(8) . . ?
C23 C24 C25 105.7(7) . . ?
C27 C24 C26 112.2(7) . . ?
C23 C24 C26 109.5(8) . . ?
C25 C24 C26 109.5(9) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N10 C27 C24 114.6(6) . . ?
N10 C27 H27A 108.6 . . ?
C24 C27 H27A 108.6 . . ?
N10 C27 H27B 108.6 . . ?
C24 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
N11 C28 C30 112.2(8) . . ?
N11 C28 H28A 109.2 . . ?
C30 C28 H28A 109.2 . . ?
N11 C28 H28B 109.2 . . ?
C30 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C29 C30 C32 110.7(10) . . ?
C29 C30 C31 110.4(10) . . ?
C32 C30 C31 105.0(9) . . ?
C29 C30 C28 112.5(9) . . ?
C32 C30 C28 110.5(8) . . ?
C31 C30 C28 107.5(11) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N12 C32 C30 114.6(7) . . ?
N12 C32 H32A 108.6 . . ?
C30 C32 H32A 108.6 . . ?
N12 C32 H32B 108.6 . . ?
C30 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
N13 C34 H34A 109.5 . . ?
N13 C34 H34B 109.4 . . ?
H34A C34 H34B 109.5 . . ?
N13 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N13 C35 H35A 109.4 . . ?
N13 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N13 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 C36 N13 127(3) . . ?
O2 C36 H36 116.4 . . ?
N13 C36 H36 116.3 . . ?

_refine_diff_density_max         1.530
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.144

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1944950'
loop_
_audit_author_name
_audit_author_address
'Daopeng Zhang'
;Shandong University of Technology
China
;
_audit_update_record             
;
2019-11-26 deposited with the CCDC.	2020-03-20 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            'C30 H63 Cu2 Mo N17 O2'
_chemical_formula_weight         916.99

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'
Mo Mo -1.6832 0.6857 '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                   9.4783(13)
_cell_length_b                   16.388(3)
_cell_length_c                   16.592(2)
_cell_angle_alpha                111.530(14)
_cell_angle_beta                 101.926(12)
_cell_angle_gamma                106.101(13)
_cell_volume                     2161.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1895
_cell_measurement_theta_min      2.657
_cell_measurement_theta_max      26.358

_exptl_crystal_description       block
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.290
_exptl_absorpt_coefficient_mu    1.308
_shelx_estimated_absorpt_T_min   0.629
_shelx_estimated_absorpt_T_max   0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_T_max  0.704
_exptl_absorpt_process_details   
;
SADABS '(Bruker,  2004)'
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13421
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.954
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7606
_reflns_number_gt                5873
_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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL (Sheldrick, 2018)'
_computing_publication_material  SHELXL
_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)+(0.0425P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7606
_refine_ls_number_parameters     579
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1089
_refine_ls_wR_factor_gt          0.0987
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001

# start Validation Reply Form 
_vrf_PLAT420_Mo                  
; 
PROBLEM: D-H Without Acceptor       O1       --H2O1     .     Please Check 
RESPONSE: The electronic density arround the solvent O atom are somewhat weak, 
making it difficultly to accurately conform the position and the direction of 
the H atom bonded. 
;
# end Validation Reply Form 

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
Mo1 Mo 0.54729(4) 0.80463(2) 0.69615(2) 0.02442(11) Uani 1 1 d . . . . .
Cu1 Cu 0.19992(6) 0.94071(4) 0.87077(3) 0.04112(17) Uani 1 1 d . . . . .
Cu2 Cu 0.0000 0.5000 0.5000 0.0397(2) Uani 1 2 d S . P . .
Cu3 Cu 0.4952(2) 1.00701(12) 0.52781(8) 0.0522(4) Uani 0.5 1 d . . P . .
N1 N 0.4424(4) 0.9435(3) 0.8552(2) 0.0472(10) Uani 1 1 d . . . . .
N2 N 0.1678(4) 0.6740(3) 0.6254(2) 0.0529(11) Uani 1 1 d . . . . .
N3 N 0.3904(8) 0.9217(4) 0.6060(3) 0.094(2) Uani 1 1 d . . . . .
N4 N 0.8799(5) 0.9429(3) 0.8733(2) 0.0522(11) Uani 1 1 d . . . . .
N5 N 0.8069(5) 0.9031(3) 0.6173(2) 0.0487(10) Uani 1 1 d . . . . .
N6 N 0.4163(4) 0.6595(3) 0.4712(2) 0.0426(9) Uani 1 1 d . . . . .
N7 N 0.7397(5) 0.6615(3) 0.6665(2) 0.0483(11) Uani 1 1 d . . . . .
N8 N 0.5197(6) 0.7157(4) 0.8447(3) 0.0677(13) Uani 1 1 d . . . . .
N9 N 0.1579(5) 0.9612(3) 0.7550(2) 0.0503(11) Uani 1 1 d . . . . .
H9A H 0.1706 0.9155 0.7112 0.060 Uiso 1 1 calc R U . . .
H9B H 0.0577 0.9528 0.7359 0.060 Uiso 1 1 calc R U . . .
N10 N 0.2417(5) 1.0800(3) 0.9510(2) 0.0585(12) Uani 1 1 d . . . . .
H10A H 0.1494 1.0819 0.9551 0.070 Uiso 0.839(6) 1 d R U P A 1
H10B H 0.3030 1.0958 1.0081 0.070 Uiso 0.839(6) 1 d R U P A 1
H10C H 0.2017 1.0836 0.9973 0.070 Uiso 0.161(6) 1 d R U P A 2
H10D H 0.3458 1.1155 0.9773 0.070 Uiso 0.161(6) 1 d R U P A 2
N11 N 0.2339(5) 0.9252(3) 0.9864(2) 0.0569(12) Uani 1 1 d . . . . .
H11A H 0.3200 0.9744 1.0287 0.068 Uiso 1 1 calc R U . . .
H11B H 0.1548 0.9314 1.0056 0.068 Uiso 1 1 calc R U . . .
N12 N 0.0838(4) 0.7985(2) 0.7908(2) 0.0410(9) Uani 1 1 d . . . . .
H12A H -0.0176 0.7864 0.7801 0.049 Uiso 1 1 calc R U . . .
H12B H 0.0977 0.7856 0.7367 0.049 Uiso 1 1 calc R U . . .
N13 N 0.0174(4) 0.5487(3) 0.4052(2) 0.0450(9) Uani 1 1 d . . . . .
H13A H 0.0786 0.6115 0.4364 0.054 Uiso 1 1 d R U . . .
H13B H 0.0697 0.5204 0.3718 0.054 Uiso 1 1 d R U . . .
N14 N -0.2003(4) 0.5218(2) 0.5035(2) 0.0397(9) Uani 1 1 d . . . . .
H14A H -0.2558 0.4773 0.5179 0.048 Uiso 1 1 d R U . . .
H14B H -0.1720 0.5788 0.5524 0.048 Uiso 1 1 d R U . . .
N15 N 0.7118(11) 1.0751(8) 0.6237(8) 0.074(3) Uani 0.5 1 d . . P B 1
H15A H 0.7408 1.0304 0.6341 0.089 Uiso 0.5 1 d R U P B 1
H15B H 0.7794 1.1024 0.6002 0.089 Uiso 0.5 1 d R U P B 1
N16 N 0.4770(15) 1.1370(10) 0.5618(8) 0.049(3) Uani 0.5 1 d . . P B 1
H16A H 0.5217 1.1619 0.5277 0.059 Uiso 0.5 1 d R U P B 1
H16B H 0.3737 1.1250 0.5405 0.059 Uiso 0.5 1 d R U P B 1
N17 N 0.2733(11) 0.9388(7) 0.4379(6) 0.048(2) Uani 0.5 1 d . . P B 2
H17A H 0.2081 0.9502 0.4699 0.058 Uiso 0.5 1 d R U P B 2
H17B H 0.2646 0.9654 0.3981 0.058 Uiso 0.5 1 d R U P B 2
N18 N 0.5729(12) 0.9141(8) 0.4399(8) 0.058(3) Uani 0.5 1 d . . P B 2
H18A H 0.6030 0.9422 0.4042 0.069 Uiso 0.5 1 d R U P B 2
H18B H 0.6605 0.9152 0.4759 0.069 Uiso 0.5 1 d R U P B 2
O1 O 0.7693(4) 0.5058(2) 0.7044(2) 0.0582(10) Uani 1 1 d . . . . .
H1OH H 0.7146 0.5394 0.7110 0.070 Uiso 1 1 d R U . . .
H10I H 0.8308 0.5219 0.7578 0.070 Uiso 1 1 d R U . . .
O2 O 0.0387(8) 0.9268(5) 0.5147(4) 0.177(3) Uani 1 1 d . . . . .
H202 H -0.0261 0.8976 0.5337 0.212 Uiso 1 1 d R U . . .
H1O2 H -0.0411 0.9109 0.4632 0.212 Uiso 1 1 d R U . . .
C1 C 0.4818(5) 0.8981(3) 0.8004(3) 0.0326(10) Uani 1 1 d . . . . .
C2 C 0.3007(5) 0.7186(3) 0.6526(3) 0.0364(10) Uani 1 1 d . . . . .
C3 C 0.4451(6) 0.8822(3) 0.6381(3) 0.0453(12) Uani 1 1 d . . . . .
C4 C 0.7646(5) 0.8961(3) 0.8119(3) 0.0355(10) Uani 1 1 d . . . . .
C5 C 0.7178(5) 0.8692(3) 0.6461(3) 0.0378(11) Uani 1 1 d . . . . .
C6 C 0.4630(5) 0.7100(3) 0.5488(3) 0.0310(9) Uani 1 1 d . . . . .
C7 C 0.6711(5) 0.7100(3) 0.6761(2) 0.0349(10) Uani 1 1 d . . . . .
C8 C 0.1174(6) 0.7291(3) 0.8198(3) 0.0487(12) Uani 1 1 d . . . . .
H8A H 0.2196 0.7307 0.8179 0.058 Uiso 1 1 calc R U . . .
H8B H 0.0411 0.6660 0.7756 0.058 Uiso 1 1 calc R U . . .
C9 C 0.1148(6) 0.7458(4) 0.9167(3) 0.0523(13) Uani 1 1 d . . . . .
C10 C 0.1432(8) 0.6636(4) 0.9309(4) 0.088(2) Uani 1 1 d . . . . .
H10E H 0.0624 0.6043 0.8842 0.132 Uiso 1 1 calc R U . . .
H10F H 0.1420 0.6706 0.9907 0.132 Uiso 1 1 calc R U . . .
H10G H 0.2431 0.6646 0.9266 0.132 Uiso 1 1 calc R U . . .
C11 C -0.0431(7) 0.7454(5) 0.9238(4) 0.0801(19) Uani 1 1 d . . . . .
H11C H -0.0632 0.7943 0.9106 0.120 Uiso 1 1 calc R U . . .
H11D H -0.0418 0.7571 0.9851 0.120 Uiso 1 1 calc R U . . .
H11E H -0.1239 0.6846 0.8802 0.120 Uiso 1 1 calc R U . . .
C12 C 0.2495(7) 0.8384(4) 0.9887(3) 0.0636(16) Uani 1 1 d . . . . .
H12C H 0.2570 0.8430 1.0495 0.076 Uiso 1 1 calc R U . . .
H12D H 0.3463 0.8362 0.9793 0.076 Uiso 1 1 calc R U . . .
C13 C 0.3136(8) 1.1575(5) 0.9274(4) 0.0654(19) Uani 0.839(6) 1 d . U P A 1
H13C H 0.3094 1.2158 0.9693 0.078 Uiso 0.839(6) 1 calc R U P A 1
H13D H 0.4230 1.1678 0.9378 0.078 Uiso 0.839(6) 1 calc R U P A 1
C14 C 0.2389(6) 1.1393(4) 0.8316(4) 0.0573(13) Uani 1 1 d . U . . .
C15 C 0.0676(9) 1.1304(5) 0.8098(5) 0.079(2) Uani 0.839(6) 1 d . U P A 1
H15C H 0.0085 1.0807 0.8214 0.118 Uiso 0.839(6) 1 calc R U P A 1
H15D H 0.0237 1.1155 0.7461 0.118 Uiso 0.839(6) 1 calc R U P A 1
H15E H 0.0640 1.1896 0.8483 0.118 Uiso 0.839(6) 1 calc R U P A 1
C16 C 0.3226(12) 1.2265(6) 0.8202(6) 0.093(3) Uani 0.839(6) 1 d . U P A 1
H16C H 0.3055 1.2802 0.8590 0.139 Uiso 0.839(6) 1 calc R U P A 1
H16D H 0.2822 1.2139 0.7570 0.139 Uiso 0.839(6) 1 calc R U P A 1
H16E H 0.4328 1.2402 0.8375 0.139 Uiso 0.839(6) 1 calc R U P A 1
C13' C 0.178(5) 1.127(3) 0.903(2) 0.065(4) Uani 0.161(6) 1 d . U P A 2
H13E H 0.1943 1.1893 0.9491 0.078 Uiso 0.161(6) 1 calc R U P A 2
H13F H 0.0654 1.0911 0.8745 0.078 Uiso 0.161(6) 1 calc R U P A 2
C15' C 0.405(5) 1.230(3) 0.888(3) 0.077(7) Uani 0.161(6) 1 d . U P A 2
H15F H 0.3886 1.2869 0.8932 0.115 Uiso 0.161(6) 1 calc R U P A 2
H15G H 0.4761 1.2214 0.8550 0.115 Uiso 0.161(6) 1 calc R U P A 2
H15H H 0.4476 1.2358 0.9482 0.115 Uiso 0.161(6) 1 calc R U P A 2
C16' C 0.164(6) 1.178(3) 0.766(3) 0.093(7) Uani 0.161(6) 1 d . U P A 2
H16F H 0.0647 1.1300 0.7217 0.140 Uiso 0.161(6) 1 calc R U P A 2
H16G H 0.2327 1.1934 0.7336 0.140 Uiso 0.161(6) 1 calc R U P A 2
H16H H 0.1496 1.2341 0.8020 0.140 Uiso 0.161(6) 1 calc R U P A 2
C17 C 0.2504(9) 1.0515(4) 0.7610(4) 0.0781(19) Uani 1 1 d . . . . .
H17C H 0.2177 1.0493 0.7006 0.094 Uiso 1 1 calc R U . . .
H17D H 0.3591 1.0590 0.7766 0.094 Uiso 1 1 calc R U . . .
C18 C -0.1249(6) 0.5379(4) 0.3380(3) 0.0555(14) Uani 1 1 d . . . . .
H18C H -0.1842 0.4707 0.2969 0.067 Uiso 1 1 calc R U . . .
H18D H -0.0935 0.5686 0.3009 0.067 Uiso 1 1 calc R U . . .
C19 C -0.2323(6) 0.5797(4) 0.3820(3) 0.0504(13) Uani 1 1 d . . . . .
C20 C -0.1439(8) 0.6834(4) 0.4535(4) 0.0767(18) Uani 1 1 d . . . . .
H20A H -0.2165 0.7093 0.4740 0.115 Uiso 1 1 calc R U . . .
H20B H -0.0901 0.7189 0.4265 0.115 Uiso 1 1 calc R U . . .
H20C H -0.0695 0.6874 0.5053 0.115 Uiso 1 1 calc R U . . .
C21 C -0.3628(7) 0.5705(5) 0.3032(4) 0.088(2) Uani 1 1 d . . . . .
H21A H -0.4324 0.5964 0.3277 0.132 Uiso 1 1 calc R U . . .
H21B H -0.4200 0.5045 0.2599 0.132 Uiso 1 1 calc R U . . .
H21C H -0.3179 0.6046 0.2724 0.132 Uiso 1 1 calc R U . . .
C22 C -0.3102(5) 0.5208(4) 0.4252(3) 0.0508(13) Uani 1 1 d . . . . .
H22A H -0.3854 0.5445 0.4464 0.061 Uiso 1 1 calc R U . . .
H22B H -0.3674 0.4554 0.3779 0.061 Uiso 1 1 calc R U . . .
C23 C 0.719(3) 1.1497(15) 0.7168(12) 0.077(6) Uani 0.5 1 d . . P B 1
H23A H 0.6322 1.1227 0.7341 0.092 Uiso 0.5 1 calc R U P B 1
H23B H 0.8157 1.1679 0.7651 0.092 Uiso 0.5 1 calc R U P B 1
C24 C 0.710(3) 1.2343(17) 0.706(2) 0.054(6) Uani 0.5 1 d . . P B 1
C25 C 0.541(4) 1.2136(19) 0.6587(14) 0.066(6) Uani 0.5 1 d . . P B 1
H25A H 0.4791 1.1948 0.6933 0.079 Uiso 0.5 1 calc R U P B 1
H25B H 0.5329 1.2713 0.6586 0.079 Uiso 0.5 1 calc R U P B 1
C26 C 0.8179(15) 1.2765(11) 0.6689(10) 0.086(4) Uani 0.5 1 d . . P B 1
H26A H 0.9223 1.2872 0.7020 0.129 Uiso 0.5 1 calc R U P B 1
H26B H 0.8127 1.3361 0.6751 0.129 Uiso 0.5 1 calc R U P B 1
H26C H 0.7903 1.2344 0.6048 0.129 Uiso 0.5 1 calc R U P B 1
C27 C 0.753(2) 1.3149(11) 0.8079(9) 0.105(6) Uani 0.5 1 d . . P B 1
H27A H 0.8637 1.3389 0.8402 0.158 Uiso 0.5 1 calc R U P B 1
H27B H 0.6969 1.2886 0.8403 0.158 Uiso 0.5 1 calc R U P B 1
H27C H 0.7254 1.3659 0.8046 0.158 Uiso 0.5 1 calc R U P B 1
C28 C 0.2201(11) 0.8329(7) 0.3815(7) 0.049(2) Uani 0.5 1 d . . P B 2
H28A H 0.1103 0.8072 0.3445 0.059 Uiso 0.5 1 calc R U P B 2
H28B H 0.2298 0.8043 0.4231 0.059 Uiso 0.5 1 calc R U P B 2
C29 C 0.313(4) 0.8039(16) 0.316(3) 0.063(7) Uani 0.5 1 d . . P B 2
C30 C 0.477(3) 0.8187(15) 0.3765(14) 0.059(6) Uani 0.5 1 d . . P B 2
H30A H 0.4621 0.7815 0.4103 0.071 Uiso 0.5 1 calc R U P B 2
H30B H 0.5315 0.7942 0.3358 0.071 Uiso 0.5 1 calc R U P B 2
C31 C 0.222(3) 0.6938(15) 0.2584(12) 0.092(5) Uani 0.5 1 d . . P B 2
H31A H 0.2024 0.6661 0.2989 0.138 Uiso 0.5 1 calc R U P B 2
H31B H 0.2830 0.6670 0.2255 0.138 Uiso 0.5 1 calc R U P B 2
H31C H 0.1242 0.6808 0.2152 0.138 Uiso 0.5 1 calc R U P B 2
C32 C 0.318(3) 0.848(2) 0.2529(14) 0.090(8) Uani 0.5 1 d . . P B 2
H32A H 0.2137 0.8292 0.2134 0.135 Uiso 0.5 1 calc R U P B 2
H32B H 0.3789 0.8270 0.2161 0.135 Uiso 0.5 1 calc R U P B 2
H32C H 0.3652 0.9159 0.2881 0.135 Uiso 0.5 1 calc R U P B 2
C33 C 0.5270(5) 0.7438(3) 0.7913(3) 0.0384(11) Uani 1 1 d . . . . .
C34 C 0.258(2) 0.4462(13) -0.0013(10) 0.240(6) Uani 1 1 d D U . . .
C35 C 0.3620(19) 0.4691(11) 0.0854(8) 0.299(8) Uani 1 1 d D U . . .
H35A H 0.4219 0.4300 0.0770 0.448 Uiso 1 1 calc R U . . .
H35B H 0.3033 0.4580 0.1237 0.448 Uiso 1 1 calc R U . . .
H35C H 0.4314 0.5349 0.1143 0.448 Uiso 1 1 calc R U . . .
N19 N 0.1792(16) 0.4177(10) -0.0752(8) 0.251(6) Uani 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
Mo1 C5 2.161(5) . ?
Mo1 C3 2.163(4) . ?
Mo1 C7 2.164(4) . ?
Mo1 C33 2.167(5) . ?
Mo1 C2 2.168(5) . ?
Mo1 C4 2.172(4) . ?
Mo1 C6 2.178(4) . ?
Mo1 C1 2.180(4) . ?
Cu1 N11 1.999(4) . ?
Cu1 N12 2.026(4) . ?
Cu1 N10 2.047(4) . ?
Cu1 N9 2.047(4) . ?
Cu1 N1 2.355(4) . ?
Cu2 N13 2.024(4) . ?
Cu2 N13 2.024(4) 2_566 ?
Cu2 N14 2.035(3) 2_566 ?
Cu2 N14 2.035(3) . ?
Cu2 N2 2.598(4) . ?
Cu3 Cu3 0.896(2) 2_676 ?
Cu3 N18 1.573(11) 2_676 ?
Cu3 N17 1.989(10) 2_676 ?
Cu3 N15 2.017(10) . ?
Cu3 N17 2.018(9) . ?
Cu3 N16 2.061(12) . ?
Cu3 N18 2.103(12) . ?
Cu3 N3 2.391(6) . ?
Cu3 N16 2.405(12) 2_676 ?
Cu3 N15 2.448(11) 2_676 ?
N1 C1 1.148(5) . ?
N2 C2 1.156(5) . ?
N3 C3 1.139(5) . ?
N4 C4 1.149(5) . ?
N5 C5 1.164(6) . ?
N6 C6 1.149(5) . ?
N7 C7 1.148(5) . ?
N8 C33 1.145(6) . ?
N9 C17 1.450(7) . ?
N9 H9A 0.8900 . ?
N9 H9B 0.8900 . ?
N10 C13' 1.45(3) . ?
N10 C13 1.493(8) . ?
N10 H10A 0.9000 . ?
N10 H10B 0.9000 . ?
N10 H10C 0.9144 . ?
N10 H10D 0.9057 . ?
N11 C12 1.483(6) . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
N12 C8 1.472(5) . ?
N12 H12A 0.8900 . ?
N12 H12B 0.8900 . ?
N13 C18 1.481(5) . ?
N13 H13A 0.9041 . ?
N13 H13B 0.9062 . ?
N14 C22 1.479(5) . ?
N14 H14A 0.9127 . ?
N14 H14B 0.9043 . ?
N15 C23 1.55(2) . ?
N15 Cu3 2.448(11) 2_676 ?
N15 H15A 0.9084 . ?
N15 H15B 0.9134 . ?
N16 C25 1.49(2) . ?
N16 Cu3 2.405(12) 2_676 ?
N16 H16A 0.9161 . ?
N16 H16B 0.9060 . ?
N17 C28 1.507(13) . ?
N17 Cu3 1.989(9) 2_676 ?
N17 H17A 0.9088 . ?
N17 H17B 0.9169 . ?
N18 C30 1.41(2) . ?
N18 Cu3 1.573(11) 2_676 ?
N18 H18A 0.9169 . ?
N18 H18B 0.9090 . ?
O1 H1OH 0.8500 . ?
O1 H10I 0.8500 . ?
O2 H202 0.8562 . ?
O2 H1O2 0.9116 . ?
C8 C9 1.536(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C11 1.525(7) . ?
C9 C12 1.525(7) . ?
C9 C10 1.532(7) . ?
C10 H10E 0.9600 . ?
C10 H10F 0.9600 . ?
C10 H10G 0.9600 . ?
C11 H11C 0.9600 . ?
C11 H11D 0.9600 . ?
C11 H11E 0.9600 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C13 C14 1.479(8) . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C14 C13' 1.48(4) . ?
C14 C16 1.529(10) . ?
C14 C17 1.536(7) . ?
C14 C15 1.542(8) . ?
C14 C16' 1.59(4) . ?
C14 C15' 1.62(4) . ?
C15 H15C 0.9600 . ?
C15 H15D 0.9600 . ?
C15 H15E 0.9600 . ?
C16 H16C 0.9600 . ?
C16 H16D 0.9600 . ?
C16 H16E 0.9600 . ?
C13' H13E 0.9700 . ?
C13' H13F 0.9700 . ?
C15' H15F 0.9600 . ?
C15' H15G 0.9600 . ?
C15' H15H 0.9600 . ?
C16' H16F 0.9600 . ?
C16' H16G 0.9600 . ?
C16' H16H 0.9600 . ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C18 C19 1.538(6) . ?
C18 H18C 0.9700 . ?
C18 H18D 0.9700 . ?
C19 C20 1.522(7) . ?
C19 C22 1.524(7) . ?
C19 C21 1.532(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.48(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C26 1.44(4) . ?
C24 C25 1.51(5) . ?
C24 C27 1.60(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.56(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C32 1.48(4) . ?
C29 C31 1.56(2) . ?
C29 C30 1.56(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 N19 1.135(10) . ?
C34 C35 1.411(11) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

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
C5 Mo1 C3 74.98(18) . . ?
C5 Mo1 C7 79.50(17) . . ?
C3 Mo1 C7 145.18(16) . . ?
C5 Mo1 C33 141.19(16) . . ?
C3 Mo1 C33 140.41(17) . . ?
C7 Mo1 C33 72.44(16) . . ?
C5 Mo1 C2 141.38(15) . . ?
C3 Mo1 C2 79.65(18) . . ?
C7 Mo1 C2 107.78(16) . . ?
C33 Mo1 C2 74.20(17) . . ?
C5 Mo1 C4 71.79(16) . . ?
C3 Mo1 C4 113.00(18) . . ?
C7 Mo1 C4 80.15(15) . . ?
C33 Mo1 C4 77.35(17) . . ?
C2 Mo1 C4 146.17(16) . . ?
C5 Mo1 C6 75.44(16) . . ?
C3 Mo1 C6 78.16(15) . . ?
C7 Mo1 C6 72.73(14) . . ?
C33 Mo1 C6 119.12(16) . . ?
C2 Mo1 C6 71.15(15) . . ?
C4 Mo1 C6 140.54(15) . . ?
C5 Mo1 C1 118.01(16) . . ?
C3 Mo1 C1 71.85(15) . . ?
C7 Mo1 C1 142.36(14) . . ?
C33 Mo1 C1 74.63(16) . . ?
C2 Mo1 C1 79.80(15) . . ?
C4 Mo1 C1 75.30(14) . . ?
C6 Mo1 C1 141.32(14) . . ?
N11 Cu1 N12 91.93(16) . . ?
N11 Cu1 N10 87.26(16) . . ?
N12 Cu1 N10 160.39(17) . . ?
N11 Cu1 N9 176.69(15) . . ?
N12 Cu1 N9 89.65(15) . . ?
N10 Cu1 N9 90.28(16) . . ?
N11 Cu1 N1 96.82(16) . . ?
N12 Cu1 N1 95.06(14) . . ?
N10 Cu1 N1 104.50(16) . . ?
N9 Cu1 N1 85.94(15) . . ?
N13 Cu2 N13 180.0 . 2_566 ?
N13 Cu2 N14 87.99(14) . 2_566 ?
N13 Cu2 N14 92.01(14) 2_566 2_566 ?
N13 Cu2 N14 92.01(14) . . ?
N13 Cu2 N14 87.99(14) 2_566 . ?
N14 Cu2 N14 180.0 2_566 . ?
N13 Cu2 N2 87.08(14) . . ?
N13 Cu2 N2 92.92(14) 2_566 . ?
N14 Cu2 N2 89.20(13) 2_566 . ?
N14 Cu2 N2 90.79(13) . . ?
Cu3 Cu3 N18 114.0(5) 2_676 2_676 ?
Cu3 Cu3 N17 78.9(3) 2_676 2_676 ?
N18 Cu3 N17 112.6(5) 2_676 2_676 ?
Cu3 Cu3 N15 108.1(4) 2_676 . ?
Cu3 Cu3 N17 75.3(3) 2_676 . ?
N18 Cu3 N17 78.5(5) 2_676 . ?
N17 Cu3 N17 154.18(14) 2_676 . ?
Cu3 Cu3 N16 101.4(4) 2_676 . ?
N15 Cu3 N16 88.6(5) . . ?
Cu3 Cu3 N18 43.1(3) 2_676 . ?
N18 Cu3 N18 157.1(2) 2_676 . ?
N17 Cu3 N18 68.3(4) 2_676 . ?
N17 Cu3 N18 92.3(4) . . ?
Cu3 Cu3 N3 137.2(3) 2_676 . ?
N18 Cu3 N3 96.5(4) 2_676 . ?
N17 Cu3 N3 117.4(3) 2_676 . ?
N15 Cu3 N3 94.4(4) . . ?
N17 Cu3 N3 82.6(3) . . ?
N16 Cu3 N3 115.4(4) . . ?
N18 Cu3 N3 103.2(3) . . ?
Cu3 Cu3 N16 57.2(3) 2_676 2_676 ?
N15 Cu3 N16 97.9(4) . 2_676 ?
N16 Cu3 N16 158.58(14) . 2_676 ?
N3 Cu3 N16 84.6(3) . 2_676 ?
Cu3 Cu3 N15 51.5(3) 2_676 2_676 ?
N15 Cu3 N15 159.65(14) . 2_676 ?
N16 Cu3 N15 95.3(4) . 2_676 ?
N3 Cu3 N15 101.8(3) . 2_676 ?
N16 Cu3 N15 71.9(4) 2_676 2_676 ?
C1 N1 Cu1 135.4(3) . . ?
C2 N2 Cu2 131.4(3) . . ?
C3 N3 Cu3 127.4(5) . . ?
C17 N9 Cu1 118.7(3) . . ?
C17 N9 H9A 107.6 . . ?
Cu1 N9 H9A 107.6 . . ?
C17 N9 H9B 107.6 . . ?
Cu1 N9 H9B 107.6 . . ?
H9A N9 H9B 107.1 . . ?
C13' N10 Cu1 115.6(14) . . ?
C13 N10 Cu1 122.3(4) . . ?
C13 N10 H10A 106.8 . . ?
Cu1 N10 H10A 106.7 . . ?
C13 N10 H10B 106.8 . . ?
Cu1 N10 H10B 106.7 . . ?
H10A N10 H10B 106.6 . . ?
C13' N10 H10C 107.9 . . ?
Cu1 N10 H10C 109.0 . . ?
C13' N10 H10D 105.4 . . ?
Cu1 N10 H10D 110.7 . . ?
H10C N10 H10D 107.9 . . ?
C12 N11 Cu1 121.8(3) . . ?
C12 N11 H11A 106.9 . . ?
Cu1 N11 H11A 106.9 . . ?
C12 N11 H11B 106.9 . . ?
Cu1 N11 H11B 106.9 . . ?
H11A N11 H11B 106.7 . . ?
C8 N12 Cu1 121.8(3) . . ?
C8 N12 H12A 106.9 . . ?
Cu1 N12 H12A 106.9 . . ?
C8 N12 H12B 106.9 . . ?
Cu1 N12 H12B 106.9 . . ?
H12A N12 H12B 106.7 . . ?
C18 N13 Cu2 120.4(3) . . ?
C18 N13 H13A 107.2 . . ?
Cu2 N13 H13A 107.2 . . ?
C18 N13 H13B 106.6 . . ?
Cu2 N13 H13B 108.1 . . ?
H13A N13 H13B 106.5 . . ?
C22 N14 Cu2 123.6(3) . . ?
C22 N14 H14A 107.2 . . ?
Cu2 N14 H14A 105.8 . . ?
C22 N14 H14B 106.6 . . ?
Cu2 N14 H14B 106.6 . . ?
H14A N14 H14B 105.9 . . ?
C23 N15 Cu3 112.9(11) . . ?
C23 N15 Cu3 129.5(11) . 2_676 ?
Cu3 N15 Cu3 20.35(14) . 2_676 ?
C23 N15 H15A 108.2 . . ?
Cu3 N15 H15A 107.4 . . ?
Cu3 N15 H15A 107.3 2_676 . ?
C23 N15 H15B 111.3 . . ?
Cu3 N15 H15B 108.8 . . ?
Cu3 N15 H15B 90.0 2_676 . ?
H15A N15 H15B 108.1 . . ?
C25 N16 Cu3 122.4(15) . . ?
C25 N16 Cu3 139.1(15) . 2_676 ?
Cu3 N16 Cu3 21.42(14) . 2_676 ?
C25 N16 H16A 107.2 . . ?
Cu3 N16 H16A 106.4 . . ?
Cu3 N16 H16A 86.6 2_676 . ?
C25 N16 H16B 106.7 . . ?
Cu3 N16 H16B 106.8 . . ?
Cu3 N16 H16B 105.7 2_676 . ?
H16A N16 H16B 106.3 . . ?
C28 N17 Cu3 106.4(6) . 2_676 ?
C28 N17 Cu3 116.0(6) . . ?
Cu3 N17 Cu3 25.82(13) 2_676 . ?
C28 N17 H17A 108.8 . . ?
Cu3 N17 H17A 132.9 2_676 . ?
Cu3 N17 H17A 108.3 . . ?
C28 N17 H17B 108.1 . . ?
Cu3 N17 H17B 89.4 2_676 . ?
Cu3 N17 H17B 107.5 . . ?
H17A N17 H17B 107.8 . . ?
C30 N18 Cu3 122.4(12) . 2_676 ?
C30 N18 Cu3 123.7(13) . . ?
Cu3 N18 Cu3 22.9(2) 2_676 . ?
C30 N18 H18A 104.6 . . ?
Cu3 N18 H18A 83.9 2_676 . ?
Cu3 N18 H18A 104.8 . . ?
C30 N18 H18B 108.3 . . ?
Cu3 N18 H18B 123.5 2_676 . ?
Cu3 N18 H18B 107.2 . . ?
H18A N18 H18B 107.2 . . ?
H1OH O1 H10I 107.7 . . ?
H202 O2 H1O2 90.3 . . ?
N1 C1 Mo1 176.7(4) . . ?
N2 C2 Mo1 176.2(4) . . ?
N3 C3 Mo1 178.8(4) . . ?
N4 C4 Mo1 178.7(4) . . ?
N5 C5 Mo1 178.4(4) . . ?
N6 C6 Mo1 178.9(4) . . ?
N7 C7 Mo1 178.6(4) . . ?
N12 C8 C9 114.7(4) . . ?
N12 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
N12 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C11 C9 C12 112.0(4) . . ?
C11 C9 C10 110.0(5) . . ?
C12 C9 C10 108.1(4) . . ?
C11 C9 C8 110.7(4) . . ?
C12 C9 C8 109.5(5) . . ?
C10 C9 C8 106.2(4) . . ?
C9 C10 H10E 109.5 . . ?
C9 C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C9 C10 H10G 109.5 . . ?
H10E C10 H10G 109.5 . . ?
H10F C10 H10G 109.5 . . ?
C9 C11 H11C 109.5 . . ?
C9 C11 H11D 109.5 . . ?
H11C C11 H11D 109.5 . . ?
C9 C11 H11E 109.5 . . ?
H11C C11 H11E 109.5 . . ?
H11D C11 H11E 109.5 . . ?
N11 C12 C9 114.2(4) . . ?
N11 C12 H12C 108.7 . . ?
C9 C12 H12C 108.7 . . ?
N11 C12 H12D 108.7 . . ?
C9 C12 H12D 108.7 . . ?
H12C C12 H12D 107.6 . . ?
C14 C13 N10 115.0(5) . . ?
C14 C13 H13C 108.5 . . ?
N10 C13 H13C 108.5 . . ?
C14 C13 H13D 108.5 . . ?
N10 C13 H13D 108.5 . . ?
H13C C13 H13D 107.5 . . ?
C13 C14 C16 108.1(6) . . ?
C13 C14 C17 111.7(5) . . ?
C13' C14 C17 116.5(14) . . ?
C16 C14 C17 109.0(5) . . ?
C13 C14 C15 113.1(5) . . ?
C16 C14 C15 104.1(5) . . ?
C17 C14 C15 110.4(5) . . ?
C13' C14 C16' 123(2) . . ?
C17 C14 C16' 100.9(15) . . ?
C13' C14 C15' 105(2) . . ?
C17 C14 C15' 113.4(15) . . ?
C16' C14 C15' 97(2) . . ?
C14 C15 H15C 109.5 . . ?
C14 C15 H15D 109.5 . . ?
H15C C15 H15D 109.5 . . ?
C14 C15 H15E 109.5 . . ?
H15C C15 H15E 109.5 . . ?
H15D C15 H15E 109.5 . . ?
C14 C16 H16C 109.5 . . ?
C14 C16 H16D 109.5 . . ?
H16C C16 H16D 109.5 . . ?
C14 C16 H16E 109.5 . . ?
H16C C16 H16E 109.5 . . ?
H16D C16 H16E 109.5 . . ?
N10 C13' C14 118(2) . . ?
N10 C13' H13E 107.9 . . ?
C14 C13' H13E 107.9 . . ?
N10 C13' H13F 107.9 . . ?
C14 C13' H13F 107.9 . . ?
H13E C13' H13F 107.2 . . ?
C14 C15' H15F 109.5 . . ?
C14 C15' H15G 109.5 . . ?
H15F C15' H15G 109.5 . . ?
C14 C15' H15H 109.5 . . ?
H15F C15' H15H 109.5 . . ?
H15G C15' H15H 109.5 . . ?
C14 C16' H16F 109.5 . . ?
C14 C16' H16G 109.5 . . ?
H16F C16' H16G 109.5 . . ?
C14 C16' H16H 109.4 . . ?
H16F C16' H16H 109.5 . . ?
H16G C16' H16H 109.5 . . ?
N9 C17 C14 115.1(5) . . ?
N9 C17 H17C 108.5 . . ?
C14 C17 H17C 108.5 . . ?
N9 C17 H17D 108.5 . . ?
C14 C17 H17D 108.5 . . ?
H17C C17 H17D 107.5 . . ?
N13 C18 C19 114.4(4) . . ?
N13 C18 H18C 108.7 . . ?
C19 C18 H18C 108.7 . . ?
N13 C18 H18D 108.7 . . ?
C19 C18 H18D 108.7 . . ?
H18C C18 H18D 107.6 . . ?
C20 C19 C22 110.4(4) . . ?
C20 C19 C21 110.5(5) . . ?
C22 C19 C21 106.9(5) . . ?
C20 C19 C18 111.8(5) . . ?
C22 C19 C18 110.5(4) . . ?
C21 C19 C18 106.6(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N14 C22 C19 114.3(4) . . ?
N14 C22 H22A 108.7 . . ?
C19 C22 H22A 108.7 . . ?
N14 C22 H22B 108.7 . . ?
C19 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 N15 108.7(19) . . ?
C24 C23 H23A 109.9 . . ?
N15 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
N15 C23 H23B 110.0 . . ?
H23A C23 H23B 108.3 . . ?
C26 C24 C23 118(3) . . ?
C26 C24 C25 114(2) . . ?
C23 C24 C25 109(2) . . ?
C26 C24 C27 105.0(19) . . ?
C23 C24 C27 106(2) . . ?
C25 C24 C27 104(2) . . ?
N16 C25 C24 112(3) . . ?
N16 C25 H25A 109.1 . . ?
C24 C25 H25A 109.1 . . ?
N16 C25 H25B 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N17 C28 C29 114.1(12) . . ?
N17 C28 H28A 108.7 . . ?
C29 C28 H28A 108.8 . . ?
N17 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C32 C29 C31 109(3) . . ?
C32 C29 C30 115(3) . . ?
C31 C29 C30 106(2) . . ?
C32 C29 C28 115(3) . . ?
C31 C29 C28 103(2) . . ?
C30 C29 C28 108(3) . . ?
N18 C30 C29 114.5(16) . . ?
N18 C30 H30A 108.6 . . ?
C29 C30 H30A 108.6 . . ?
N18 C30 H30B 108.6 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C29 C31 H31A 109.4 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N8 C33 Mo1 177.0(4) . . ?
N19 C34 C35 171(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

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
C30 H30A N6 0.97 2.53 3.49(2) 169.4 .
C13' H13F N4 0.97 2.56 3.30(4) 133.0 1_455
O2 H202 N5 0.86 2.31 3.071(7) 148.4 1_455
O1 H1OH N7 0.85 2.34 2.913(5) 124.7 .
N18 H18B N5 0.91 2.57 3.395(10) 150.9 .
N18 H18A N3 0.92 2.28 3.006(12) 135.4 2_676
N17 H17B N5 0.92 2.51 3.267(10) 139.8 2_676
N17 H17A O2 0.91 1.91 2.778(11) 159.9 .
N16 H16B N5 0.91 2.61 3.284(12) 131.6 2_676
N16 H16A N3 0.92 2.58 3.227(13) 128.0 2_676
N15 H15A N5 0.91 2.28 3.162(11) 163.7 .
N14 H14B N7 0.90 2.35 3.114(5) 142.1 1_455
N14 H14A N6 0.91 2.43 3.331(6) 170.2 2_566
N13 H13B O1 0.91 2.21 3.086(5) 163.1 2_666
N12 H12B N2 0.89 2.43 3.166(5) 140.4 .
N12 H12A N7 0.89 2.41 3.113(5) 136.3 1_455
N11 H11B N4 0.89 2.45 3.146(5) 135.4 2_677
N11 H11A N1 0.89 2.28 3.132(5) 159.1 2_677
N10 H10C N4 0.91 2.57 3.453(6) 163.6 2_677
N10 H10A N4 0.90 2.57 3.200(6) 127.2 1_455
N9 H9B N5 0.89 2.45 3.271(5) 153.5 1_455
C30 H30A N6 0.97 2.53 3.49(2) 169.4 .
C13' H13F N4 0.97 2.56 3.30(4) 133.0 1_455
O1 H1OH N7 0.85 2.34 2.913(5) 124.7 .
N18 H18B N5 0.91 2.57 3.395(10) 150.9 .
N18 H18A N3 0.92 2.28 3.006(12) 135.4 2_676
N17 H17B N5 0.92 2.51 3.267(10) 139.8 2_676
N16 H16B N5 0.91 2.61 3.284(12) 131.6 2_676
N16 H16A N3 0.92 2.58 3.227(13) 128.0 2_676
N15 H15A N5 0.91 2.28 3.162(11) 163.7 .
N14 H14B N7 0.90 2.35 3.114(5) 142.1 1_455
N14 H14A N6 0.91 2.43 3.331(6) 170.2 2_566
N13 H13B O1 0.91 2.21 3.086(5) 163.1 2_666
N12 H12B N2 0.89 2.43 3.166(5) 140.4 .
N12 H12A N7 0.89 2.41 3.113(5) 136.3 1_455
N11 H11B N4 0.89 2.45 3.146(5) 135.4 2_677
N11 H11A N1 0.89 2.28 3.132(5) 159.1 2_677
N10 H10C N4 0.91 2.57 3.453(6) 163.6 2_677
N10 H10A N4 0.90 2.57 3.200(6) 127.2 1_455
N9 H9B N5 0.89 2.45 3.271(5) 153.5 1_455
C30 H30A N6 0.97 2.53 3.49(2) 169.4 .
C13' H13F N4 0.97 2.56 3.30(4) 133.0 1_455
O2 H202 N5 0.86 2.31 3.071(7) 148.4 1_455
O1 H1OH N7 0.85 2.34 2.913(5) 124.7 .
N18 H18B N5 0.91 2.57 3.395(10) 150.9 .
N18 H18A N3 0.92 2.28 3.006(12) 135.4 2_676
N17 H17B N5 0.92 2.51 3.267(10) 139.8 2_676
N17 H17A O2 0.91 1.91 2.778(11) 159.9 .
N16 H16B N5 0.91 2.61 3.284(12) 131.6 2_676
N16 H16A N3 0.92 2.58 3.227(13) 128.0 2_676
N15 H15A N5 0.91 2.28 3.162(11) 163.7 .
N14 H14B N7 0.90 2.35 3.114(5) 142.1 1_455
N14 H14A N6 0.91 2.43 3.331(6) 170.2 2_566
N13 H13B O1 0.91 2.21 3.086(5) 163.1 2_666
N12 H12B N2 0.89 2.43 3.166(5) 140.4 .
N12 H12A N7 0.89 2.41 3.113(5) 136.3 1_455
N11 H11B N4 0.89 2.45 3.146(5) 135.4 2_677
N11 H11A N1 0.89 2.28 3.132(5) 159.1 2_677
N10 H10C N4 0.91 2.57 3.453(6) 163.6 2_677
N10 H10A N4 0.90 2.57 3.200(6) 127.2 1_455
N9 H9B N5 0.89 2.45 3.271(5) 153.5 1_455
N9 H9B N5 0.89 2.45 3.271(5) 153.5 1_455
N10 H10A N4 0.90 2.57 3.200(6) 127.2 1_455
N10 H10C N4 0.91 2.57 3.453(6) 163.6 2_677
N11 H11A N1 0.89 2.28 3.132(5) 159.1 2_677
N11 H11B N4 0.89 2.45 3.146(5) 135.4 2_677
N12 H12A N7 0.89 2.41 3.113(5) 136.3 1_455
N12 H12B N2 0.89 2.43 3.166(5) 140.4 .
N13 H13B O1 0.91 2.21 3.086(5) 163.1 2_666
N14 H14A N6 0.91 2.43 3.331(6) 170.2 2_566
N14 H14B N7 0.90 2.35 3.114(5) 142.1 1_455
N15 H15A N5 0.91 2.28 3.162(11) 163.7 .
N16 H16A N3 0.92 2.58 3.227(13) 128.0 2_676
N16 H16B N5 0.91 2.61 3.284(12) 131.6 2_676
N17 H17B N5 0.92 2.51 3.267(10) 139.8 2_676
N18 H18A N3 0.92 2.28 3.006(12) 135.4 2_676
N18 H18B N5 0.91 2.57 3.395(10) 150.9 .
O1 H1OH N7 0.85 2.34 2.913(5) 124.7 .
C13' H13F N4 0.97 2.56 3.30(4) 133.0 1_455
C30 H30A N6 0.97 2.53 3.49(2) 169.4 .
N9 H9B N5 0.89 2.45 3.271(5) 153.5 1_455
N10 H10A N4 0.90 2.57 3.200(6) 127.2 1_455
N10 H10C N4 0.91 2.57 3.453(6) 163.6 2_677
N11 H11A N1 0.89 2.28 3.132(5) 159.1 2_677
N11 H11B N4 0.89 2.45 3.146(5) 135.4 2_677
N12 H12A N7 0.89 2.41 3.113(5) 136.3 1_455
N12 H12B N2 0.89 2.43 3.166(5) 140.4 .
N13 H13B O1 0.91 2.21 3.086(5) 163.1 2_666
N14 H14A N6 0.91 2.43 3.331(6) 170.2 2_566
N14 H14B N7 0.90 2.35 3.114(5) 142.1 1_455
N15 H15A N5 0.91 2.28 3.162(11) 163.7 .
N16 H16A N3 0.92 2.58 3.227(13) 128.0 2_676
N16 H16B N5 0.91 2.61 3.284(12) 131.6 2_676
N17 H17B N5 0.92 2.51 3.267(10) 139.8 2_676
N18 H18A N3 0.92 2.28 3.006(12) 135.4 2_676
N18 H18B N5 0.91 2.57 3.395(10) 150.9 .
O1 H1OH N7 0.85 2.34 2.913(5) 124.7 .
C13' H13F N4 0.97 2.56 3.30(4) 133.0 1_455
C30 H30A N6 0.97 2.53 3.49(2) 169.4 .

_refine_diff_density_max         0.687
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_Cr(I)
_database_code_depnum_ccdc_archive 'CCDC 1944947'
loop_
_audit_author_name
_audit_author_address
'Daopeng Zhang'
;Shandong University of Technology
China
;
_audit_update_record             
;
2019-11-26 deposited with the CCDC.	2020-03-20 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            'C20 H48 Cr Cu1.50 N12 O4'
_chemical_formula_weight         668.01

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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                   9.1335(14)
_cell_length_b                   13.1615(8)
_cell_length_c                   16.0651(19)
_cell_angle_alpha                109.386(8)
_cell_angle_beta                 99.006(11)
_cell_angle_gamma                98.300(9)
_cell_volume                     1758.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3120
_cell_measurement_theta_min      2.672
_cell_measurement_theta_max      26.210

_exptl_crystal_description       block
_exptl_crystal_colour            dark-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             703
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    1.248
_shelx_estimated_absorpt_T_min   0.629
_shelx_estimated_absorpt_T_max   0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_process_details   
;
SADABS '(Bruker,  2004)'
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10486
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.129
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_full        25.008
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6166
_reflns_number_gt                4584
_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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL (Sheldrick, 2018)'
_computing_publication_material  SHELXL
_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)+(0.1388P)²+2.1212P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6166
_refine_ls_number_parameters     358
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0743
_refine_ls_wR_factor_ref         0.2390
_refine_ls_wR_factor_gt          0.2146
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

_vrf_PLAT420_CrI                 
;
PROBLEM: D-H Without Acceptor       O2       --H4A     .     Please Check 
RESPONSE: The electronic density arround the solvent O atoms are
somewhat weak, making it difficultly to accurately conform the position
and the direction of the H atoms bonded.
;
# end Validation Reply Form

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 0.5000 0.5000 0.5000 0.0493(3) Uani 1 2 d S . P . .
Cu2 Cu 0.5000 0.0000 0.5000 0.0501(3) Uani 1 2 d S . P . .
Cu3 Cu 0.5000 0.5000 1.0000 0.0623(4) Uani 1 2 d S . P . .
Cr1 Cr 0.26264(9) 0.30551(6) 0.67337(5) 0.0290(3) Uani 1 1 d . . . . .
O1 O -0.0141(9) 0.2164(7) 0.5108(5) 0.121(3) Uani 1 1 d . . . . .
O2 O 0.1637(7) 0.8621(5) 0.6761(5) 0.0965(19) Uani 1 1 d . . . . .
H2A H 0.1649 0.9227 0.6652 0.116 Uiso 1 1 d R U . . .
H2B H 0.1198 0.8072 0.6265 0.116 Uiso 1 1 d R U . . .
O3 O 0.8593(9) 0.4741(9) 0.9187(6) 0.151(3) Uani 1 1 d . . . . .
H3A H 0.8917 0.4151 0.9116 0.182 Uiso 1 1 d R U . . .
H3B H 0.9316 0.5229 0.9192 0.182 Uiso 1 1 d R U . . .
O4 O 0.6063(8) 0.2476(5) 0.3487(5) 0.102(2) Uani 1 1 d . . . . .
H4B H 0.6344 0.3019 0.3333 0.123 Uiso 1 1 d R U . . .
H4A H 0.5260 0.2187 0.3074 0.123 Uiso 1 1 d R U . . .
N1 N 0.3512(7) 0.5177(5) 0.6335(4) 0.0609(14) Uani 1 1 d . . . . .
N2 N 0.4588(7) 0.1958(4) 0.5440(4) 0.0591(15) Uani 1 1 d . . . . .
N3 N 0.5335(7) 0.3996(6) 0.8350(4) 0.0708(17) Uani 1 1 d . . . . .
N4 N 0.2008(7) 0.0910(5) 0.7135(5) 0.0756(18) Uani 1 1 d . . . . .
N5 N 0.0720(7) 0.4046(5) 0.8098(4) 0.0663(16) Uani 1 1 d . . . . .
N6 N 0.0893(9) 0.2501(6) 0.5717(5) 0.0771(18) Uani 1 1 d . . . . .
N7 N 0.2739(6) -0.0551(5) 0.4512(4) 0.0620(15) Uani 1 1 d . . . . .
H7A H 0.2400 -0.0930 0.4835 0.074 Uiso 1 1 calc R U . . .
H7B H 0.2319 0.0036 0.4624 0.074 Uiso 1 1 calc R U . . .
N8 N 0.5294(6) 0.0122(4) 0.3816(4) 0.0543(13) Uani 1 1 d . . . . .
H8A H 0.5235 0.0806 0.3858 0.065 Uiso 1 1 calc R U . . .
H8B H 0.6244 0.0063 0.3785 0.065 Uiso 1 1 calc R U . . .
N9 N 0.3567(6) 0.3535(4) 0.4245(3) 0.0541(13) Uani 1 1 d . U . . .
H9A H 0.4143 0.3038 0.4119 0.065 Uiso 1 1 calc R U . . .
H9B H 0.3012 0.3367 0.4609 0.065 Uiso 1 1 calc R U . . .
N10 N 0.3516(6) 0.5800(4) 0.4519(4) 0.0567(14) Uani 1 1 d . . . . .
H10A H 0.2906 0.5955 0.4904 0.068 Uiso 1 1 calc R U . . .
H10B H 0.4059 0.6442 0.4565 0.068 Uiso 1 1 calc R U . . .
N11 N 0.6541(7) 0.4199(5) 1.0412(4) 0.0709(17) Uani 1 1 d . . . . .
H11A H 0.6852 0.3818 0.9927 0.085 Uiso 1 1 calc R U . . .
H11B H 0.7340 0.4710 1.0779 0.085 Uiso 1 1 calc R U . . .
N12 N 0.3273(7) 0.3738(5) 0.9789(5) 0.0737(16) Uani 1 1 d . U . . .
H12A H 0.2449 0.4018 0.9853 0.088 Uiso 1 1 calc R U . . .
H12B H 0.3113 0.3297 0.9213 0.088 Uiso 1 1 calc R U . . .
C1 C 0.3153(6) 0.4407(5) 0.6499(4) 0.0432(13) Uani 1 1 d . . . . .
C2 C 0.3867(7) 0.2373(4) 0.5921(4) 0.0447(13) Uani 1 1 d . . . . .
C3 C 0.4357(7) 0.3623(5) 0.7742(4) 0.0448(13) Uani 1 1 d . . . . .
C4 C 0.2214(7) 0.1713(5) 0.6979(4) 0.0491(14) Uani 1 1 d . . . . .
C5 C 0.1387(7) 0.3673(5) 0.7572(4) 0.0461(14) Uani 1 1 d . . . . .
C6 C 0.3355(13) 0.3025(9) 1.0342(8) 0.109(3) Uani 1 1 d . U . . .
H6A H 0.2455 0.2438 1.0106 0.131 Uiso 1 1 calc R U . . .
H6B H 0.3325 0.3463 1.0956 0.131 Uiso 1 1 calc R U . . .
C7 C 0.2559(11) 0.5341(7) 0.3629(7) 0.090(2) Uani 1 1 d . U . . .
H7C H 0.3188 0.5300 0.3190 0.109 Uiso 1 1 calc R U . . .
H7D H 0.1891 0.5835 0.3569 0.109 Uiso 1 1 calc R U . . .
C8 C 0.1592(10) 0.4192(7) 0.3405(6) 0.0782(17) Uani 1 1 d . U . . .
C9 C 0.2523(11) 0.3338(8) 0.3411(7) 0.095(2) Uani 1 1 d . U . . .
H9C H 0.1832 0.2636 0.3249 0.115 Uiso 1 1 d R U . . .
H9D H 0.3094 0.3268 0.2941 0.115 Uiso 1 1 d R U . . .
C10 C 0.0507(13) 0.4236(9) 0.3995(9) 0.116(3) Uani 1 1 d . U . . .
H10C H 0.0749 0.3827 0.4376 0.173 Uiso 1 1 calc R U . . .
H10D H -0.0501 0.3920 0.3632 0.173 Uiso 1 1 calc R U . . .
H10E H 0.0564 0.4989 0.4364 0.173 Uiso 1 1 calc R U . . .
C11 C 0.0619(15) 0.3822(10) 0.2417(9) 0.137(4) Uani 1 1 d . U . . .
H11C H -0.0111 0.3156 0.2286 0.205 Uiso 1 1 calc R U . . .
H11D H 0.1271 0.3694 0.1995 0.205 Uiso 1 1 calc R U . . .
H11E H 0.0101 0.4391 0.2366 0.205 Uiso 1 1 calc R U . . .
C12 C 0.2130(9) -0.1264(6) 0.3518(5) 0.071(2) Uani 1 1 d . . . . .
H12C H 0.2480 -0.1951 0.3394 0.085 Uiso 1 1 calc R U . . .
H12D H 0.1031 -0.1441 0.3397 0.085 Uiso 1 1 calc R U . . .
C13 C 0.2622(8) -0.0711(6) 0.2886(5) 0.0626(17) Uani 1 1 d . . . . .
C14 C 0.4315(8) -0.0626(6) 0.2929(5) 0.0646(18) Uani 1 1 d . . . . .
H14A H 0.4532 -0.1357 0.2799 0.078 Uiso 1 1 calc R U . . .
H14B H 0.4577 -0.0367 0.2461 0.078 Uiso 1 1 calc R U . . .
C15 C 0.2210(10) 0.0413(7) 0.3086(7) 0.086(3) Uani 1 1 d . . . . .
H15A H 0.2711 0.0886 0.3692 0.129 Uiso 1 1 calc R U . . .
H15B H 0.1133 0.0331 0.3022 0.129 Uiso 1 1 calc R U . . .
H15C H 0.2528 0.0732 0.2669 0.129 Uiso 1 1 calc R U . . .
C16 C 0.1768(12) -0.1484(9) 0.1941(6) 0.102(3) Uani 1 1 d . . . . .
H16A H 0.2079 -0.1204 0.1501 0.154 Uiso 1 1 calc R U . . .
H16B H 0.0698 -0.1532 0.1896 0.154 Uiso 1 1 calc R U . . .
H16C H 0.1989 -0.2202 0.1830 0.154 Uiso 1 1 calc R U . . .
C17 C 0.6105(14) 0.3406(9) 1.0897(8) 0.117(3) Uani 1 1 d . U . . .
H17A H 0.6951 0.3063 1.1005 0.140 Uiso 1 1 calc R U . . .
H17B H 0.5928 0.3827 1.1480 0.140 Uiso 1 1 calc R U . . .
C18 C 0.4717(13) 0.2515(8) 1.0377(7) 0.095(2) Uani 1 1 d . U . . .
C19 C 0.4815(16) 0.1752(11) 0.9497(8) 0.148(5) Uani 1 1 d . U . . .
H19A H 0.3882 0.1612 0.9068 0.222 Uiso 1 1 calc R U . . .
H19B H 0.4990 0.1073 0.9552 0.222 Uiso 1 1 calc R U . . .
H19C H 0.5636 0.2071 0.9295 0.222 Uiso 1 1 calc R U . . .
C20 C 0.4554(19) 0.1811(12) 1.0997(10) 0.150(5) Uani 1 1 d . U . . .
H20A H 0.4759 0.2295 1.1618 0.225 Uiso 1 1 calc R U . . .
H20B H 0.5262 0.1333 1.0921 0.225 Uiso 1 1 calc R U . . .
H20C H 0.3541 0.1378 1.0829 0.225 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 N9 2.031(5) 2_666 ?
Cu1 N9 2.031(5) . ?
Cu1 N10 2.041(5) 2_666 ?
Cu1 N10 2.041(5) . ?
Cu1 N1 2.678(6) . ?
Cu2 N8 2.016(5) . ?
Cu2 N8 2.016(5) 2_656 ?
Cu2 N7 2.022(5) 2_656 ?
Cu2 N7 2.022(5) . ?
Cu2 N2 2.538(5) . ?
Cu3 N12 2.016(7) 2_667 ?
Cu3 N12 2.016(7) . ?
Cu3 N11 2.032(6) 2_667 ?
Cu3 N11 2.032(6) . ?
Cu3 N3 2.628(6) . ?
Cr1 C4 1.932(6) . ?
Cr1 C3 1.933(7) . ?
Cr1 N6 1.942(8) . ?
Cr1 C5 1.942(6) . ?
Cr1 C2 1.942(6) . ?
Cr1 C1 1.947(6) . ?
O1 N6 1.161(9) . ?
O2 H2A 0.8713 . ?
O2 H2B 0.8670 . ?
O3 H3A 0.8500 . ?
O3 H3B 0.8500 . ?
O4 H4B 0.8502 . ?
O4 H4A 0.8500 . ?
N1 C1 1.146(8) . ?
N2 C2 1.145(7) . ?
N3 C3 1.129(8) . ?
N4 C4 1.161(8) . ?
N5 C5 1.139(7) . ?
N7 C12 1.522(9) . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
N8 C14 1.489(9) . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
N9 C9 1.439(10) . ?
N9 H9A 0.8900 . ?
N9 H9B 0.8900 . ?
N10 C7 1.434(11) . ?
N10 H10A 0.8900 . ?
N10 H10B 0.8900 . ?
N11 C17 1.540(13) . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
N12 C6 1.492(12) . ?
N12 H12A 0.8900 . ?
N12 H12B 0.8900 . ?
C6 C18 1.499(14) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.534(12) . ?
C7 H7C 0.9700 . ?
C7 H7D 0.9700 . ?
C8 C10 1.470(13) . ?
C8 C9 1.504(11) . ?
C8 C11 1.571(14) . ?
C9 H9C 0.9700 . ?
C9 H9D 0.9700 . ?
C10 H10C 0.9600 . ?
C10 H10D 0.9600 . ?
C10 H10E 0.9600 . ?
C11 H11C 0.9600 . ?
C11 H11D 0.9600 . ?
C11 H11E 0.9600 . ?
C12 C13 1.517(10) . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C13 C15 1.521(10) . ?
C13 C14 1.523(10) . ?
C13 C16 1.524(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.506(15) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.462(14) . ?
C18 C20 1.579(15) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
N9 Cu1 N9 180.0(3) 2_666 . ?
N9 Cu1 N10 89.8(2) 2_666 2_666 ?
N9 Cu1 N10 90.2(2) . 2_666 ?
N9 Cu1 N10 90.2(2) 2_666 . ?
N9 Cu1 N10 89.8(2) . . ?
N10 Cu1 N10 180.0 2_666 . ?
N9 Cu1 N1 90.5(2) 2_666 . ?
N9 Cu1 N1 89.5(2) . . ?
N10 Cu1 N1 93.0(2) 2_666 . ?
N10 Cu1 N1 87.0(2) . . ?
N8 Cu2 N8 180.0 . 2_656 ?
N8 Cu2 N7 88.6(2) . 2_656 ?
N8 Cu2 N7 91.4(2) 2_656 2_656 ?
N8 Cu2 N7 91.4(2) . . ?
N8 Cu2 N7 88.6(2) 2_656 . ?
N7 Cu2 N7 180.0 2_656 . ?
N8 Cu2 N2 86.36(19) . . ?
N8 Cu2 N2 93.64(19) 2_656 . ?
N7 Cu2 N2 91.2(2) 2_656 . ?
N7 Cu2 N2 88.8(2) . . ?
N12 Cu3 N12 180.0 2_667 . ?
N12 Cu3 N11 91.6(3) 2_667 2_667 ?
N12 Cu3 N11 88.4(3) . 2_667 ?
N12 Cu3 N11 88.4(3) 2_667 . ?
N12 Cu3 N11 91.6(3) . . ?
N11 Cu3 N11 180.0 2_667 . ?
N12 Cu3 N3 91.4(2) 2_667 . ?
N12 Cu3 N3 88.6(2) . . ?
N11 Cu3 N3 93.2(2) 2_667 . ?
N11 Cu3 N3 86.8(2) . . ?
C4 Cr1 C3 89.7(3) . . ?
C4 Cr1 N6 91.0(3) . . ?
C3 Cr1 N6 179.3(3) . . ?
C4 Cr1 C5 88.3(2) . . ?
C3 Cr1 C5 88.2(2) . . ?
N6 Cr1 C5 91.9(3) . . ?
C4 Cr1 C2 88.7(2) . . ?
C3 Cr1 C2 91.1(2) . . ?
N6 Cr1 C2 88.9(3) . . ?
C5 Cr1 C2 176.9(2) . . ?
C4 Cr1 C1 177.0(2) . . ?
C3 Cr1 C1 88.0(3) . . ?
N6 Cr1 C1 91.3(3) . . ?
C5 Cr1 C1 93.5(2) . . ?
C2 Cr1 C1 89.4(2) . . ?
H2A O2 H2B 108.1 . . ?
H3A O3 H3B 107.7 . . ?
H4B O4 H4A 96.5 . . ?
C1 N1 Cu1 118.3(4) . . ?
C2 N2 Cu2 128.5(4) . . ?
C3 N3 Cu3 123.4(5) . . ?
O1 N6 Cr1 179.6(9) . . ?
C12 N7 Cu2 119.8(4) . . ?
C12 N7 H7A 107.4 . . ?
Cu2 N7 H7A 107.4 . . ?
C12 N7 H7B 107.4 . . ?
Cu2 N7 H7B 107.4 . . ?
H7A N7 H7B 106.9 . . ?
C14 N8 Cu2 122.6(4) . . ?
C14 N8 H8A 106.7 . . ?
Cu2 N8 H8A 106.7 . . ?
C14 N8 H8B 106.7 . . ?
Cu2 N8 H8B 106.7 . . ?
H8A N8 H8B 106.6 . . ?
C9 N9 Cu1 124.2(5) . . ?
C9 N9 H9A 106.3 . . ?
Cu1 N9 H9A 106.3 . . ?
C9 N9 H9B 106.3 . . ?
Cu1 N9 H9B 106.3 . . ?
H9A N9 H9B 106.4 . . ?
C7 N10 Cu1 123.2(5) . . ?
C7 N10 H10A 106.5 . . ?
Cu1 N10 H10A 106.5 . . ?
C7 N10 H10B 106.5 . . ?
Cu1 N10 H10B 106.5 . . ?
H10A N10 H10B 106.5 . . ?
C17 N11 Cu3 120.3(6) . . ?
C17 N11 H11A 107.3 . . ?
Cu3 N11 H11A 107.3 . . ?
C17 N11 H11B 107.3 . . ?
Cu3 N11 H11B 107.3 . . ?
H11A N11 H11B 106.9 . . ?
C6 N12 Cu3 121.0(6) . . ?
C6 N12 H12A 107.1 . . ?
Cu3 N12 H12A 107.1 . . ?
C6 N12 H12B 107.1 . . ?
Cu3 N12 H12B 107.1 . . ?
H12A N12 H12B 106.8 . . ?
N1 C1 Cr1 176.5(5) . . ?
N2 C2 Cr1 179.1(5) . . ?
N3 C3 Cr1 176.6(6) . . ?
N4 C4 Cr1 178.2(6) . . ?
N5 C5 Cr1 176.6(6) . . ?
N12 C6 C18 116.3(8) . . ?
N12 C6 H6A 108.2 . . ?
C18 C6 H6A 108.2 . . ?
N12 C6 H6B 108.2 . . ?
C18 C6 H6B 108.2 . . ?
H6A C6 H6B 107.4 . . ?
N10 C7 C8 114.0(7) . . ?
N10 C7 H7C 108.7 . . ?
C8 C7 H7C 108.7 . . ?
N10 C7 H7D 108.7 . . ?
C8 C7 H7D 108.7 . . ?
H7C C7 H7D 107.6 . . ?
C10 C8 C9 112.3(8) . . ?
C10 C8 C7 110.7(8) . . ?
C9 C8 C7 113.2(8) . . ?
C10 C8 C11 106.2(9) . . ?
C9 C8 C11 106.9(8) . . ?
C7 C8 C11 107.2(8) . . ?
N9 C9 C8 116.7(8) . . ?
N9 C9 H9C 108.1 . . ?
C8 C9 H9C 108.0 . . ?
N9 C9 H9D 108.2 . . ?
C8 C9 H9D 108.2 . . ?
H9C C9 H9D 107.3 . . ?
C8 C10 H10C 109.5 . . ?
C8 C10 H10D 109.5 . . ?
H10C C10 H10D 109.5 . . ?
C8 C10 H10E 109.5 . . ?
H10C C10 H10E 109.5 . . ?
H10D C10 H10E 109.5 . . ?
C8 C11 H11C 109.5 . . ?
C8 C11 H11D 109.5 . . ?
H11C C11 H11D 109.5 . . ?
C8 C11 H11E 109.5 . . ?
H11C C11 H11E 109.5 . . ?
H11D C11 H11E 109.5 . . ?
C13 C12 N7 112.9(6) . . ?
C13 C12 H12C 109.0 . . ?
N7 C12 H12C 109.0 . . ?
C13 C12 H12D 109.0 . . ?
N7 C12 H12D 109.0 . . ?
H12C C12 H12D 107.8 . . ?
C12 C13 C15 112.0(7) . . ?
C12 C13 C14 110.2(6) . . ?
C15 C13 C14 111.2(6) . . ?
C12 C13 C16 105.1(7) . . ?
C15 C13 C16 109.7(7) . . ?
C14 C13 C16 108.3(7) . . ?
N8 C14 C13 114.1(5) . . ?
N8 C14 H14A 108.7 . . ?
C13 C14 H14A 108.7 . . ?
N8 C14 H14B 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N11 113.8(9) . . ?
C18 C17 H17A 108.8 . . ?
N11 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
N11 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C19 C18 C6 113.5(11) . . ?
C19 C18 C17 116.4(10) . . ?
C6 C18 C17 109.2(9) . . ?
C19 C18 C20 106.3(10) . . ?
C6 C18 C20 106.9(9) . . ?
C17 C18 C20 103.6(10) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
O2 H2A N4 0.87 2.05 2.827(8) 148.8 1_565
O2 H2B O1 0.87 2.16 2.863(10) 137.4 2_566
O4 H4B N1 0.85 2.23 2.967(8) 144.7 2_666
N7 H7A O1 0.89 2.47 3.220(9) 142.5 2_556
N8 H8A O4 0.89 2.51 3.309(8) 149.9 .
N8 H8B N4 0.89 2.54 3.320(8) 146.9 2_656
N9 H9A O4 0.89 2.26 3.048(8) 148.1 .
N9 H9A N2 0.89 2.93 3.392(7) 114.1 .
N10 H10A O4 0.89 2.64 3.177(9) 119.9 2_666
N10 H10B N2 0.89 2.29 3.173(7) 175.4 2_666
N11 H11A O3 0.89 2.53 3.097(10) 122.1 .
N11 H11B N5 0.89 2.30 3.179(9) 171.1 2_667
N12 H12A O3 0.89 2.28 3.048(10) 144.9 2_667
O2 H2A N4 0.87 2.05 2.827(8) 148.8 1_565
O2 H2B O1 0.87 2.16 2.863(10) 137.4 2_566
O4 H4B N1 0.85 2.23 2.967(8) 144.7 2_666
N7 H7A O1 0.89 2.47 3.220(9) 142.5 2_556
N8 H8A O4 0.89 2.51 3.309(8) 149.9 .
N8 H8A N2 0.89 2.70 3.139(7) 111.8 .
N8 H8B N4 0.89 2.54 3.320(8) 146.9 2_656
N9 H9A O4 0.89 2.26 3.048(8) 148.1 .
N10 H10A O4 0.89 2.64 3.177(9) 119.9 2_666
N10 H10B N2 0.89 2.29 3.173(7) 175.4 2_666
N11 H11A O3 0.89 2.53 3.097(10) 122.1 .
N11 H11B N5 0.89 2.30 3.179(9) 171.1 2_667
N12 H12A O3 0.89 2.28 3.048(10) 144.9 2_667

_refine_diff_density_max         1.372
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_W
_database_code_depnum_ccdc_archive 'CCDC 1944948'
loop_
_audit_author_name
_audit_author_address
'Daopeng Zhang'
;Shandong University of Technology
China
;
_audit_update_record             
;
2019-11-26 deposited with the CCDC.	2020-03-20 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            'C30 H63 Cu2 N17 O2 W'
_chemical_formula_weight         1004.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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                   9.4179(4)
_cell_length_b                   16.2543(9)
_cell_length_c                   16.2716(8)
_cell_angle_alpha                110.907(5)
_cell_angle_beta                 101.897(4)
_cell_angle_gamma                106.357(4)
_cell_volume                     2098.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2512
_cell_measurement_theta_min      2.625
_cell_measurement_theta_max      26.230

_exptl_crystal_description       block
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             1020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.320
_exptl_absorpt_coefficient_mu    6.533
_shelx_estimated_absorpt_T_min   0.185
_shelx_estimated_absorpt_T_max   0.229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.186
_exptl_absorpt_correction_T_max  0.228
_exptl_absorpt_process_details   
;
SADABS '(Bruker,  2004)'
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10757
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.094
_diffrn_reflns_theta_max         63.880
_diffrn_reflns_theta_full        63.880
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             6756
_reflns_number_gt                6365
_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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL (Sheldrick, 2018)'
_computing_publication_material  SHELXL
_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)+(0.0548P)²+0.4777P] 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         6756
_refine_ls_number_parameters     585
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0891
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001

# start Validation Reply Form
_vrf_PLAT420_W                   
;
PROBLEM: D-H Without Acceptor       O2       --H2O2     .     Please Check 
RESPONSE:  The electronic density arround the solvent O atom are somewhat weak, 
making it difficultly to accurately conform the position and the direction of 
the H atoms bonded.
;
# end Validation Reply Form

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
W1 W 0.54875(2) 0.80138(2) 0.69802(2) 0.01925(8) Uani 1 1 d . . . . .
Cu1 Cu 0.20000(7) 0.93877(4) 0.86950(4) 0.02356(15) Uani 1 1 d . . . . .
Cu2 Cu 0.0000 0.5000 0.5000 0.0244(2) Uani 1 2 d S . P . .
Cu3 Cu 0.50033(15) 1.00675(9) 0.53291(9) 0.0276(3) Uani 0.5 1 d . . P . .
N1 N 0.4423(4) 0.9400(3) 0.8580(3) 0.0323(9) Uani 1 1 d . . . . .
N2 N 0.1683(4) 0.6707(3) 0.6253(3) 0.0311(9) Uani 1 1 d . . . . .
N3 N 0.3893(10) 0.9176(5) 0.6057(4) 0.0847(19) Uani 1 1 d . U . . .
N4 N 0.8835(4) 0.9379(3) 0.8766(3) 0.0377(10) Uani 1 1 d . . . . .
N5 N 0.8131(5) 0.9020(3) 0.6192(3) 0.0389(10) Uani 1 1 d . . . . .
N6 N 0.4194(4) 0.6592(3) 0.4699(3) 0.0284(8) Uani 1 1 d . . . . .
N7 N 0.7402(4) 0.6583(3) 0.6691(3) 0.0313(9) Uani 1 1 d . . . . .
N8 N 0.5219(5) 0.7122(3) 0.8510(3) 0.0397(10) Uani 1 1 d . . . . .
N9 N 0.1659(5) 0.9608(3) 0.7525(3) 0.0329(9) Uani 1 1 d . . . . .
H9A H 0.1805 0.9155 0.7086 0.039 Uiso 1 1 calc R U . . .
H9B H 0.0661 0.9536 0.7314 0.039 Uiso 1 1 calc R U . . .
N10 N 0.2359(5) 1.0783(3) 0.9480(3) 0.0304(9) Uani 1 1 d . . . . .
H10A H 0.1422 1.0786 0.9499 0.037 Uiso 0.625(8) 1 calc R U P A 1
H10B H 0.2942 1.0945 1.0061 0.037 Uiso 0.625(8) 1 calc R U P A 1
H10C H 0.199(17) 1.076(11) 0.989(11) 0.037 Uiso 0.375(8) 1 d . U P A 2
H10D H 0.301(18) 1.118(12) 0.976(11) 0.037 Uiso 0.375(8) 1 d . U P A 2
N11 N 0.2323(5) 0.9227(3) 0.9880(3) 0.0301(8) Uani 1 1 d . . . . .
H11A H 0.3180 0.9725 1.0312 0.036 Uiso 1 1 calc R U . . .
H11B H 0.1514 0.9278 1.0066 0.036 Uiso 1 1 calc R U . . .
N12 N 0.0835(4) 0.7964(3) 0.7891(2) 0.0240(8) Uani 1 1 d . . . . .
H12A H -0.0186 0.7837 0.7788 0.029 Uiso 1 1 calc R U . . .
H12B H 0.0969 0.7836 0.7340 0.029 Uiso 1 1 calc R U . . .
N13 N 0.0159(4) 0.5501(3) 0.4030(3) 0.0278(8) Uani 1 1 d . . . . .
H13A H 0.0771 0.6129 0.4342 0.033 Uiso 1 1 d R U . . .
H13B H 0.0682 0.5217 0.3696 0.033 Uiso 1 1 d R U . . .
N14 N -0.2021(4) 0.5206(3) 0.5041(3) 0.0250(8) Uani 1 1 d . . . . .
H14A H -0.2577 0.4762 0.5185 0.030 Uiso 1 1 d R U . . .
H14B H -0.1739 0.5776 0.5530 0.030 Uiso 1 1 d R U . . .
N15 N 0.7201(9) 1.0728(6) 0.6305(6) 0.037(2) Uani 0.5 1 d . . P B 1
H15A H 0.7491 1.0281 0.6409 0.044 Uiso 0.5 1 d R U P B 1
H15B H 0.7876 1.1001 0.6070 0.044 Uiso 0.5 1 d R U P B 1
N16 N 0.4828(14) 1.1379(9) 0.5656(8) 0.031(2) Uani 0.5 1 d . . P B 1
H16A H 0.5275 1.1628 0.5315 0.037 Uiso 0.5 1 d R U P B 1
H16B H 0.3795 1.1259 0.5443 0.037 Uiso 0.5 1 d R U P B 1
N17 N 0.2798(8) 0.9386(5) 0.4421(6) 0.0270(16) Uani 0.5 1 d . . P B 2
H17A H 0.2146 0.9500 0.4741 0.032 Uiso 0.5 1 d R U P B 2
H17B H 0.2711 0.9652 0.4023 0.032 Uiso 0.5 1 d R U P B 2
N18 N 0.5801(10) 0.9190(8) 0.4445(6) 0.0315(19) Uani 0.5 1 d . . P B 2
H18A H 0.6102 0.9470 0.4088 0.038 Uiso 0.5 1 d R U P B 2
H18B H 0.6677 0.9200 0.4805 0.038 Uiso 0.5 1 d R U P B 2
N19 N 0.1804(10) 0.4084(7) -0.0865(6) 0.110(3) Uani 1 1 d . . . . .
O1 O 0.7753(4) 0.5034(2) 0.7097(2) 0.0331(7) Uani 1 1 d . . . . .
H2O H 0.6942 0.4800 0.6613 0.040 Uiso 1 1 d R U . . .
H1O1 H 0.7550 0.5527 0.7330 0.040 Uiso 1 1 d R U . . .
O2 O 0.0356(7) 0.9252(4) 0.5110(4) 0.097(2) Uani 1 1 d . . . . .
H1O2 H -0.0586 0.9215 0.4951 0.117 Uiso 1 1 d R U . . .
H2O2 H 0.0488 0.9075 0.5543 0.117 Uiso 1 1 d R U . . .
C1 C 0.4828(5) 0.8936(3) 0.8022(3) 0.0266(10) Uani 1 1 d . . . . .
C2 C 0.3011(5) 0.7151(3) 0.6533(3) 0.0207(9) Uani 1 1 d . . . . .
C3 C 0.4450(9) 0.8785(4) 0.6384(4) 0.0512(15) Uani 1 1 d . U . . .
C4 C 0.7664(5) 0.8922(3) 0.8151(3) 0.0268(10) Uani 1 1 d . . . . .
C5 C 0.7228(6) 0.8689(3) 0.6477(3) 0.0300(10) Uani 1 1 d . . . . .
C6 C 0.4658(5) 0.7091(3) 0.5495(3) 0.0224(9) Uani 1 1 d . . . . .
C7 C 0.6713(5) 0.7062(3) 0.6779(3) 0.0230(9) Uani 1 1 d . . . . .
C8 C 0.1200(5) 0.7270(3) 0.8201(3) 0.0266(9) Uani 1 1 d . . . . .
H8A H 0.2240 0.7302 0.8189 0.032 Uiso 1 1 calc R U . . .
H8B H 0.0452 0.6632 0.7755 0.032 Uiso 1 1 calc R U . . .
C9 C 0.1162(6) 0.7425(4) 0.9175(3) 0.0322(11) Uani 1 1 d . . . . .
C10 C 0.1476(8) 0.6610(4) 0.9336(4) 0.0539(15) Uani 1 1 d . . . . .
H10E H 0.0671 0.6008 0.8869 0.081 Uiso 1 1 calc R U . . .
H10F H 0.1468 0.6681 0.9946 0.081 Uiso 1 1 calc R U . . .
H10G H 0.2484 0.6628 0.9292 0.081 Uiso 1 1 calc R U . . .
C11 C -0.0439(6) 0.7406(4) 0.9249(4) 0.0446(13) Uani 1 1 d . . . . .
H11C H -0.0645 0.7903 0.9124 0.067 Uiso 1 1 calc R U . . .
H11D H -0.0431 0.7505 0.9868 0.067 Uiso 1 1 calc R U . . .
H11E H -0.1247 0.6797 0.8800 0.067 Uiso 1 1 calc R U . . .
C12 C 0.2497(6) 0.8362(4) 0.9909(3) 0.0361(11) Uani 1 1 d . . . . .
H12C H 0.2562 0.8401 1.0525 0.043 Uiso 1 1 calc R U . . .
H12D H 0.3482 0.8353 0.9821 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3101(10) 1.1593(6) 0.9249(6) 0.038(2) Uani 0.625(8) 1 d . . P A 1
H13C H 0.2992 1.2162 0.9647 0.045 Uiso 0.625(8) 1 calc R U P A 1
H13D H 0.4218 1.1728 0.9390 0.045 Uiso 0.625(8) 1 calc R U P A 1
C14 C 0.2402(6) 1.1386(3) 0.8261(3) 0.0325(11) Uani 1 1 d . . . . .
C15 C 0.0591(9) 1.1273(6) 0.8044(6) 0.041(2) Uani 0.625(8) 1 d . . P A 1
H15C H 0.0028 1.0782 0.8190 0.061 Uiso 0.625(8) 1 calc R U P A 1
H15D H 0.0120 1.1103 0.7394 0.061 Uiso 0.625(8) 1 calc R U P A 1
H15E H 0.0545 1.1868 0.8420 0.061 Uiso 0.625(8) 1 calc R U P A 1
C16 C 0.3178(12) 1.2259(7) 0.8111(7) 0.051(3) Uani 0.625(8) 1 d . . P A 1
H16C H 0.3147 1.2816 0.8572 0.076 Uiso 0.625(8) 1 calc R U P A 1
H16D H 0.2620 1.2160 0.7497 0.076 Uiso 0.625(8) 1 calc R U P A 1
H16E H 0.4253 1.2350 0.8170 0.076 Uiso 0.625(8) 1 calc R U P A 1
C13' C 0.1620(14) 1.1175(8) 0.8914(10) 0.028(3) Uani 0.375(8) 1 d . . P A 2
H13E H 0.1581 1.1761 0.9333 0.034 Uiso 0.375(8) 1 calc R U P A 2
H13F H 0.0542 1.0725 0.8548 0.034 Uiso 0.375(8) 1 calc R U P A 2
C15' C 0.4014(14) 1.2304(8) 0.8871(9) 0.029(3) Uani 0.375(8) 1 d . . P A 2
H15F H 0.3786 1.2847 0.9191 0.044 Uiso 0.375(8) 1 calc R U P A 2
H15G H 0.4565 1.2430 0.8466 0.044 Uiso 0.375(8) 1 calc R U P A 2
H15H H 0.4658 1.2186 0.9320 0.044 Uiso 0.375(8) 1 calc R U P A 2
C16' C 0.1466(14) 1.1555(9) 0.7541(9) 0.032(3) Uani 0.375(8) 1 d . . P A 2
H16F H 0.1133 1.2057 0.7837 0.048 Uiso 0.375(8) 1 calc R U P A 2
H16G H 0.0558 1.0981 0.7125 0.048 Uiso 0.375(8) 1 calc R U P A 2
H16H H 0.2095 1.1738 0.7193 0.048 Uiso 0.375(8) 1 calc R U P A 2
C17 C 0.2680(9) 1.0545(4) 0.7644(5) 0.063(2) Uani 1 1 d . . . . .
H17C H 0.2528 1.0534 0.7032 0.076 Uiso 1 1 calc R U . . .
H17D H 0.3768 1.0640 0.7907 0.076 Uiso 1 1 calc R U . . .
C18 C -0.1279(5) 0.5394(4) 0.3352(3) 0.0355(11) Uani 1 1 d . . . . .
H18C H -0.1876 0.4721 0.2935 0.043 Uiso 1 1 calc R U . . .
H18D H -0.0969 0.5711 0.2975 0.043 Uiso 1 1 calc R U . . .
C19 C -0.2344(5) 0.5806(4) 0.3811(3) 0.0319(10) Uani 1 1 d . . . . .
C20 C -0.1439(6) 0.6848(4) 0.4534(4) 0.0389(12) Uani 1 1 d . . . . .
H20A H -0.2141 0.7088 0.4801 0.058 Uiso 1 1 calc R U . . .
H20B H -0.1004 0.7220 0.4236 0.058 Uiso 1 1 calc R U . . .
H20C H -0.0604 0.6890 0.5019 0.058 Uiso 1 1 calc R U . . .
C21 C -0.3657(6) 0.5729(5) 0.3018(4) 0.0478(14) Uani 1 1 d . . . . .
H21A H -0.4368 0.5973 0.3271 0.072 Uiso 1 1 calc R U . . .
H21B H -0.4220 0.5071 0.2569 0.072 Uiso 1 1 calc R U . . .
H21C H -0.3205 0.6094 0.2718 0.072 Uiso 1 1 calc R U . . .
C22 C -0.3135(5) 0.5194(3) 0.4242(3) 0.0293(10) Uani 1 1 d . . . . .
H22A H -0.3905 0.5419 0.4454 0.035 Uiso 1 1 calc R U . . .
H22B H -0.3695 0.4539 0.3763 0.035 Uiso 1 1 calc R U . . .
C23 C 0.7355(15) 1.1465(9) 0.7207(8) 0.035(3) Uani 0.5 1 d . . P B 1
H23A H 0.8379 1.1662 0.7660 0.042 Uiso 0.5 1 calc R U P B 1
H23B H 0.6559 1.1196 0.7436 0.042 Uiso 0.5 1 calc R U P B 1
C24 C 0.7174(18) 1.2351(11) 0.7119(11) 0.027(3) Uani 0.5 1 d . . P B 1
C25 C 0.550(3) 1.2108(16) 0.6629(10) 0.036(4) Uani 0.5 1 d . . P B 1
H25A H 0.4882 1.1893 0.6977 0.043 Uiso 0.5 1 calc R U P B 1
H25B H 0.5381 1.2687 0.6643 0.043 Uiso 0.5 1 calc R U P B 1
C26 C 0.8271(11) 1.2728(8) 0.6680(7) 0.037(2) Uani 0.5 1 d . . P B 1
H26A H 0.9315 1.2805 0.6995 0.055 Uiso 0.5 1 calc R U P B 1
H26B H 0.8272 1.3335 0.6731 0.055 Uiso 0.5 1 calc R U P B 1
H26C H 0.7934 1.2288 0.6032 0.055 Uiso 0.5 1 calc R U P B 1
C27 C 0.7656(14) 1.3129(10) 0.8136(7) 0.051(3) Uani 0.5 1 d . . P B 1
H27A H 0.8745 1.3301 0.8464 0.076 Uiso 0.5 1 calc R U P B 1
H27B H 0.7020 1.2883 0.8451 0.076 Uiso 0.5 1 calc R U P B 1
H27C H 0.7502 1.3683 0.8119 0.076 Uiso 0.5 1 calc R U P B 1
C28 C 0.2233(11) 0.8343(7) 0.3854(7) 0.031(2) Uani 0.5 1 d . . P B 2
H28A H 0.1133 0.8105 0.3478 0.037 Uiso 0.5 1 calc R U P B 2
H28B H 0.2296 0.8044 0.4273 0.037 Uiso 0.5 1 calc R U P B 2
C29 C 0.3137(19) 0.8046(10) 0.3213(11) 0.029(3) Uani 0.5 1 d . . P B 2
C30 C 0.480(2) 0.8162(14) 0.3801(14) 0.038(5) Uani 0.5 1 d . . P B 2
H30A H 0.4662 0.7803 0.4163 0.046 Uiso 0.5 1 calc R U P B 2
H30B H 0.5323 0.7904 0.3379 0.046 Uiso 0.5 1 calc R U P B 2
C31 C 0.2302(16) 0.6958(11) 0.2608(9) 0.049(3) Uani 0.5 1 d . . P B 2
H31A H 0.2209 0.6644 0.3005 0.074 Uiso 0.5 1 calc R U P B 2
H31B H 0.2904 0.6740 0.2232 0.074 Uiso 0.5 1 calc R U P B 2
H31C H 0.1271 0.6812 0.2207 0.074 Uiso 0.5 1 calc R U P B 2
C32 C 0.3281(15) 0.8558(10) 0.2605(8) 0.034(3) Uani 0.5 1 d . . P B 2
H32A H 0.2255 0.8496 0.2278 0.051 Uiso 0.5 1 calc R U P B 2
H32B H 0.3742 0.8282 0.2160 0.051 Uiso 0.5 1 calc R U P B 2
H32C H 0.3936 0.9222 0.2989 0.051 Uiso 0.5 1 calc R U P B 2
C33 C 0.5305(5) 0.7417(4) 0.7972(3) 0.0280(10) Uani 1 1 d . . . . .
C34 C 0.2542(10) 0.4371(6) -0.0106(6) 0.080(2) Uani 1 1 d . . . . .
C35 C 0.3571(12) 0.4682(7) 0.0843(6) 0.105(3) Uani 1 1 d . . . . .
H35A H 0.3951 0.4197 0.0861 0.158 Uiso 1 1 calc R U . . .
H35B H 0.2991 0.4788 0.1265 0.158 Uiso 1 1 calc R U . . .
H35C H 0.4446 0.5264 0.1028 0.158 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
W1 C7 2.152(4) . ?
W1 C1 2.157(5) . ?
W1 C3 2.153(5) . ?
W1 C2 2.160(4) . ?
W1 C6 2.162(4) . ?
W1 C4 2.165(5) . ?
W1 C33 2.172(4) . ?
W1 C5 2.179(5) . ?
Cu1 N11 2.010(4) . ?
Cu1 N12 2.022(4) . ?
Cu1 N9 2.038(4) . ?
Cu1 N10 2.053(4) . ?
Cu1 N1 2.323(4) . ?
Cu2 N13 2.030(4) . ?
Cu2 N13 2.030(4) 2_566 ?
Cu2 N14 2.034(3) . ?
Cu2 N14 2.034(3) 2_566 ?
Cu2 N2 2.553(4) . ?
Cu3 Cu3 1.012(3) 2_676 ?
Cu3 N18 1.574(9) 2_676 ?
Cu3 N17 1.898(7) 2_676 ?
Cu3 N17 1.998(7) . ?
Cu3 N15 2.033(8) . ?
Cu3 N18 2.062(9) . ?
Cu3 N16 2.068(11) . ?
Cu3 N3 2.341(6) . ?
Cu3 N16 2.397(12) 2_676 ?
N1 C1 1.163(6) . ?
N2 C2 1.146(6) . ?
N3 C3 1.129(8) . ?
N4 C4 1.150(6) . ?
N5 C5 1.144(6) . ?
N6 C6 1.160(6) . ?
N7 C7 1.137(6) . ?
N8 C33 1.145(6) . ?
N9 C17 1.472(7) . ?
N9 H9A 0.8900 . ?
N9 H9B 0.8900 . ?
N10 C13' 1.463(13) . ?
N10 C13 1.519(9) . ?
N10 H10A 0.8900 . ?
N10 H10B 0.8900 . ?
N10 H10C 0.82(16) . ?
N10 H10D 0.67(17) . ?
N11 C12 1.476(6) . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
N12 C8 1.483(6) . ?
N12 H12A 0.8900 . ?
N12 H12B 0.8900 . ?
N13 C18 1.483(6) . ?
N13 H13A 0.9000 . ?
N13 H13B 0.9000 . ?
N14 C22 1.481(6) . ?
N14 H14A 0.9000 . ?
N14 H14B 0.9000 . ?
N15 C23 1.473(16) . ?
N15 H15A 0.9000 . ?
N15 H15B 0.9000 . ?
N16 C25 1.462(16) . ?
N16 Cu3 2.397(12) 2_676 ?
N16 H16A 0.9000 . ?
N16 H16B 0.9000 . ?
N17 C28 1.477(12) . ?
N17 Cu3 1.898(7) 2_676 ?
N17 H17A 0.9000 . ?
N17 H17B 0.9000 . ?
N18 C30 1.49(2) . ?
N18 Cu3 1.574(9) 2_676 ?
N18 H18A 0.9000 . ?
N18 H18B 0.9000 . ?
N19 C34 1.130(10) . ?
O1 H2O 0.8500 . ?
O1 H1O1 0.8501 . ?
O2 H1O2 0.8500 . ?
O2 H2O2 0.8500 . ?
C8 C9 1.523(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C12 1.527(7) . ?
C9 C11 1.530(7) . ?
C9 C10 1.532(7) . ?
C10 H10E 0.9600 . ?
C10 H10F 0.9600 . ?
C10 H10G 0.9600 . ?
C11 H11C 0.9600 . ?
C11 H11D 0.9600 . ?
C11 H11E 0.9600 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C13 C14 1.477(10) . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C14 C16' 1.471(13) . ?
C14 C13' 1.493(12) . ?
C14 C17 1.508(7) . ?
C14 C16 1.532(10) . ?
C14 C15' 1.601(13) . ?
C14 C15 1.612(9) . ?
C15 H15C 0.9600 . ?
C15 H15D 0.9600 . ?
C15 H15E 0.9600 . ?
C16 H16C 0.9600 . ?
C16 H16D 0.9600 . ?
C16 H16E 0.9600 . ?
C13' H13E 0.9700 . ?
C13' H13F 0.9700 . ?
C15' H15F 0.9600 . ?
C15' H15G 0.9600 . ?
C15' H15H 0.9600 . ?
C16' H16F 0.9600 . ?
C16' H16G 0.9600 . ?
C16' H16H 0.9600 . ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C18 C19 1.530(7) . ?
C18 H18C 0.9700 . ?
C18 H18D 0.9700 . ?
C19 C22 1.529(7) . ?
C19 C20 1.526(7) . ?
C19 C21 1.532(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.548(19) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.48(3) . ?
C24 C26 1.488(17) . ?
C24 C27 1.554(18) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.511(19) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C32 1.51(2) . ?
C29 C31 1.539(15) . ?
C29 C30 1.58(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 C35 1.460(11) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

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
C7 W1 C1 142.48(17) . . ?
C7 W1 C3 145.24(17) . . ?
C1 W1 C3 71.82(17) . . ?
C7 W1 C2 107.45(16) . . ?
C1 W1 C2 79.95(15) . . ?
C3 W1 C2 78.9(2) . . ?
C7 W1 C6 72.88(15) . . ?
C1 W1 C6 141.11(16) . . ?
C3 W1 C6 77.47(18) . . ?
C2 W1 C6 71.12(15) . . ?
C7 W1 C4 80.34(16) . . ?
C1 W1 C4 75.40(16) . . ?
C3 W1 C4 113.6(2) . . ?
C2 W1 C4 146.45(15) . . ?
C6 W1 C4 140.39(15) . . ?
C7 W1 C33 72.62(17) . . ?
C1 W1 C33 74.08(18) . . ?
C3 W1 C33 140.13(19) . . ?
C2 W1 C33 75.31(16) . . ?
C6 W1 C33 120.69(17) . . ?
C4 W1 C33 76.26(17) . . ?
C7 W1 C5 80.16(17) . . ?
C1 W1 C5 117.47(17) . . ?
C3 W1 C5 75.2(2) . . ?
C2 W1 C5 141.29(16) . . ?
C6 W1 C5 75.48(16) . . ?
C4 W1 C5 71.55(17) . . ?
C33 W1 C5 140.67(17) . . ?
N11 Cu1 N12 92.08(16) . . ?
N11 Cu1 N9 177.34(16) . . ?
N12 Cu1 N9 90.07(15) . . ?
N11 Cu1 N10 87.96(17) . . ?
N12 Cu1 N10 159.06(16) . . ?
N9 Cu1 N10 89.48(17) . . ?
N11 Cu1 N1 95.31(16) . . ?
N12 Cu1 N1 94.67(14) . . ?
N9 Cu1 N1 86.07(16) . . ?
N10 Cu1 N1 106.18(16) . . ?
N13 Cu2 N13 180.0 . 2_566 ?
N13 Cu2 N14 92.02(15) . . ?
N13 Cu2 N14 87.98(15) 2_566 . ?
N13 Cu2 N14 87.98(15) . 2_566 ?
N13 Cu2 N14 92.02(15) 2_566 2_566 ?
N14 Cu2 N14 180.0 . 2_566 ?
N13 Cu2 N2 87.56(14) . . ?
N13 Cu2 N2 92.44(14) 2_566 . ?
N14 Cu2 N2 91.61(13) . . ?
N14 Cu2 N2 88.39(13) 2_566 . ?
Cu3 Cu3 N18 103.6(4) 2_676 2_676 ?
Cu3 Cu3 N17 80.5(3) 2_676 2_676 ?
N18 Cu3 N17 114.7(5) 2_676 2_676 ?
Cu3 Cu3 N17 69.5(3) 2_676 . ?
N18 Cu3 N17 73.9(4) 2_676 . ?
N17 Cu3 N17 150.04(13) 2_676 . ?
Cu3 Cu3 N15 113.7(3) 2_676 . ?
Cu3 Cu3 N18 47.9(3) 2_676 . ?
N18 Cu3 N18 151.52(17) 2_676 . ?
N17 Cu3 N18 66.5(4) 2_676 . ?
N17 Cu3 N18 92.3(3) . . ?
Cu3 Cu3 N16 96.1(4) 2_676 . ?
N15 Cu3 N16 89.8(4) . . ?
Cu3 Cu3 N3 135.9(2) 2_676 . ?
N18 Cu3 N3 98.3(4) 2_676 . ?
N17 Cu3 N3 123.4(3) 2_676 . ?
N17 Cu3 N3 80.8(3) . . ?
N15 Cu3 N3 95.7(3) . . ?
N18 Cu3 N3 104.0(3) . . ?
N16 Cu3 N3 117.0(4) . . ?
Cu3 Cu3 N16 59.1(3) 2_676 2_676 ?
N15 Cu3 N16 99.9(4) . 2_676 ?
N16 Cu3 N16 155.18(15) . 2_676 ?
N3 Cu3 N16 84.9(3) . 2_676 ?
C1 N1 Cu1 134.8(3) . . ?
C2 N2 Cu2 132.1(3) . . ?
C3 N3 Cu3 126.1(6) . . ?
C17 N9 Cu1 115.8(4) . . ?
C17 N9 H9A 108.3 . . ?
Cu1 N9 H9A 108.3 . . ?
C17 N9 H9B 108.3 . . ?
Cu1 N9 H9B 108.3 . . ?
H9A N9 H9B 107.4 . . ?
C13' N10 Cu1 111.9(6) . . ?
C13 N10 Cu1 123.4(4) . . ?
C13 N10 H10A 106.5 . . ?
Cu1 N10 H10A 106.5 . . ?
C13 N10 H10B 106.5 . . ?
Cu1 N10 H10B 106.5 . . ?
H10A N10 H10B 106.5 . . ?
C13' N10 H10C 113(10) . . ?
Cu1 N10 H10C 104(10) . . ?
C13' N10 H10D 98(10) . . ?
Cu1 N10 H10D 133(10) . . ?
H10C N10 H10D 96(10) . . ?
C12 N11 Cu1 121.3(3) . . ?
C12 N11 H11A 107.0 . . ?
Cu1 N11 H11A 107.0 . . ?
C12 N11 H11B 107.0 . . ?
Cu1 N11 H11B 107.0 . . ?
H11A N11 H11B 106.7 . . ?
C8 N12 Cu1 121.0(3) . . ?
C8 N12 H12A 107.1 . . ?
Cu1 N12 H12A 107.1 . . ?
C8 N12 H12B 107.1 . . ?
Cu1 N12 H12B 107.1 . . ?
H12A N12 H12B 106.8 . . ?
C18 N13 Cu2 120.6(3) . . ?
C18 N13 H13A 107.2 . . ?
Cu2 N13 H13A 107.2 . . ?
C18 N13 H13B 107.2 . . ?
Cu2 N13 H13B 107.1 . . ?
H13A N13 H13B 106.8 . . ?
C22 N14 Cu2 123.3(3) . . ?
C22 N14 H14A 106.6 . . ?
Cu2 N14 H14A 106.5 . . ?
C22 N14 H14B 106.5 . . ?
Cu2 N14 H14B 106.5 . . ?
H14A N14 H14B 106.5 . . ?
C23 N15 Cu3 114.9(7) . . ?
C23 N15 H15A 108.7 . . ?
Cu3 N15 H15A 108.5 . . ?
C23 N15 H15B 108.4 . . ?
Cu3 N15 H15B 108.6 . . ?
H15A N15 H15B 107.5 . . ?
C25 N16 Cu3 119.7(13) . . ?
C25 N16 Cu3 140.3(13) . 2_676 ?
Cu3 N16 Cu3 24.82(15) . 2_676 ?
C25 N16 H16A 107.9 . . ?
Cu3 N16 H16A 107.0 . . ?
Cu3 N16 H16A 85.0 2_676 . ?
C25 N16 H16B 108.3 . . ?
Cu3 N16 H16B 106.6 . . ?
Cu3 N16 H16B 103.1 2_676 . ?
H16A N16 H16B 106.6 . . ?
C28 N17 Cu3 108.4(6) . 2_676 ?
C28 N17 Cu3 117.7(6) . . ?
Cu3 N17 Cu3 29.96(13) 2_676 . ?
C28 N17 H17A 108.2 . . ?
Cu3 N17 H17A 135.3 2_676 . ?
Cu3 N17 H17A 108.1 . . ?
C28 N17 H17B 107.5 . . ?
Cu3 N17 H17B 85.2 2_676 . ?
Cu3 N17 H17B 107.7 . . ?
H17A N17 H17B 107.2 . . ?
C30 N18 Cu3 119.1(9) . 2_676 ?
C30 N18 Cu3 122.3(9) . . ?
Cu3 N18 Cu3 28.48(17) 2_676 . ?
C30 N18 H18A 107.0 . . ?
Cu3 N18 H18A 81.8 2_676 . ?
Cu3 N18 H18A 106.5 . . ?
C30 N18 H18B 106.4 . . ?
Cu3 N18 H18B 129.0 2_676 . ?
Cu3 N18 H18B 107.0 . . ?
H18A N18 H18B 106.7 . . ?
H2O O1 H1O1 90.0 . . ?
H1O2 O2 H2O2 107.7 . . ?
N1 C1 W1 177.2(4) . . ?
N2 C2 W1 176.0(4) . . ?
N3 C3 W1 178.9(6) . . ?
N4 C4 W1 177.8(4) . . ?
N5 C5 W1 178.2(4) . . ?
N6 C6 W1 179.1(4) . . ?
N7 C7 W1 177.9(4) . . ?
N12 C8 C9 115.0(4) . . ?
N12 C8 H8A 108.5 . . ?
C9 C8 H8A 108.5 . . ?
N12 C8 H8B 108.5 . . ?
C9 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C8 C9 C12 109.7(4) . . ?
C8 C9 C11 111.2(4) . . ?
C12 C9 C11 111.4(4) . . ?
C8 C9 C10 106.6(4) . . ?
C12 C9 C10 107.7(4) . . ?
C11 C9 C10 110.0(5) . . ?
C9 C10 H10E 109.5 . . ?
C9 C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C9 C10 H10G 109.5 . . ?
H10E C10 H10G 109.5 . . ?
H10F C10 H10G 109.5 . . ?
C9 C11 H11C 109.5 . . ?
C9 C11 H11D 109.5 . . ?
H11C C11 H11D 109.5 . . ?
C9 C11 H11E 109.5 . . ?
H11C C11 H11E 109.5 . . ?
H11D C11 H11E 109.5 . . ?
N11 C12 C9 114.4(4) . . ?
N11 C12 H12C 108.7 . . ?
C9 C12 H12C 108.7 . . ?
N11 C12 H12D 108.7 . . ?
C9 C12 H12D 108.7 . . ?
H12C C12 H12D 107.6 . . ?
C14 C13 N10 113.7(6) . . ?
C14 C13 H13C 108.8 . . ?
N10 C13 H13C 108.8 . . ?
C14 C13 H13D 108.8 . . ?
N10 C13 H13D 108.8 . . ?
H13C C13 H13D 107.7 . . ?
C16' C14 C13' 115.6(8) . . ?
C16' C14 C17 100.0(7) . . ?
C13 C14 C17 108.8(6) . . ?
C13' C14 C17 112.5(6) . . ?
C13 C14 C16 109.6(6) . . ?
C17 C14 C16 109.6(5) . . ?
C16' C14 C15' 108.9(8) . . ?
C13' C14 C15' 108.2(8) . . ?
C17 C14 C15' 111.5(6) . . ?
C13 C14 C15 109.5(6) . . ?
C17 C14 C15 115.8(5) . . ?
C16 C14 C15 103.3(6) . . ?
C14 C15 H15C 109.5 . . ?
C14 C15 H15D 109.5 . . ?
H15C C15 H15D 109.5 . . ?
C14 C15 H15E 109.5 . . ?
H15C C15 H15E 109.5 . . ?
H15D C15 H15E 109.5 . . ?
C14 C16 H16C 109.5 . . ?
C14 C16 H16D 109.5 . . ?
H16C C16 H16D 109.5 . . ?
C14 C16 H16E 109.5 . . ?
H16C C16 H16E 109.5 . . ?
H16D C16 H16E 109.5 . . ?
N10 C13' C14 116.1(8) . . ?
N10 C13' H13E 108.3 . . ?
C14 C13' H13E 108.3 . . ?
N10 C13' H13F 108.3 . . ?
C14 C13' H13F 108.3 . . ?
H13E C13' H13F 107.4 . . ?
C14 C15' H15F 109.5 . . ?
C14 C15' H15G 109.5 . . ?
H15F C15' H15G 109.5 . . ?
C14 C15' H15H 109.5 . . ?
H15F C15' H15H 109.5 . . ?
H15G C15' H15H 109.5 . . ?
C14 C16' H16F 109.5 . . ?
C14 C16' H16G 109.5 . . ?
H16F C16' H16G 109.5 . . ?
C14 C16' H16H 109.5 . . ?
H16F C16' H16H 109.5 . . ?
H16G C16' H16H 109.5 . . ?
N9 C17 C14 115.0(5) . . ?
N9 C17 H17C 108.5 . . ?
C14 C17 H17C 108.5 . . ?
N9 C17 H17D 108.5 . . ?
C14 C17 H17D 108.5 . . ?
H17C C17 H17D 107.5 . . ?
N13 C18 C19 113.8(4) . . ?
N13 C18 H18C 108.8 . . ?
C19 C18 H18C 108.8 . . ?
N13 C18 H18D 108.8 . . ?
C19 C18 H18D 108.8 . . ?
H18C C18 H18D 107.7 . . ?
C22 C19 C20 111.4(4) . . ?
C22 C19 C21 106.8(4) . . ?
C20 C19 C21 110.1(4) . . ?
C22 C19 C18 110.6(4) . . ?
C20 C19 C18 111.5(4) . . ?
C21 C19 C18 106.2(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N14 C22 C19 113.7(4) . . ?
N14 C22 H22A 108.8 . . ?
C19 C22 H22A 108.8 . . ?
N14 C22 H22B 108.8 . . ?
C19 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
N15 C23 C24 112.0(10) . . ?
N15 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
N15 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C26 114.2(13) . . ?
C25 C24 C23 109.2(14) . . ?
C26 C24 C23 110.9(12) . . ?
C25 C24 C27 108.2(13) . . ?
C26 C24 C27 107.8(12) . . ?
C23 C24 C27 106.2(11) . . ?
N16 C25 C24 116.0(19) . . ?
N16 C25 H25A 108.3 . . ?
C24 C25 H25A 108.3 . . ?
N16 C25 H25B 108.3 . . ?
C24 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N17 C28 C29 114.4(9) . . ?
N17 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
N17 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C32 C29 C28 113.4(12) . . ?
C32 C29 C31 110.6(12) . . ?
C28 C29 C31 107.7(12) . . ?
C32 C29 C30 111.6(13) . . ?
C28 C29 C30 110.1(12) . . ?
C31 C29 C30 103.0(13) . . ?
N18 C30 C29 111.0(13) . . ?
N18 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
N18 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N8 C33 W1 178.5(4) . . ?
N19 C34 C35 174.6(11) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_refine_diff_density_max         2.274
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_Febpb
_database_code_depnum_ccdc_archive 'CCDC 1944951'
loop_
_audit_author_name
_audit_author_address
'Daopeng Zhang'
;Shandong University of Technology
China
;
_audit_update_record             
;
2019-11-26 deposited with the CCDC.	2020-03-20 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            'C60 H84 Cl2 Cu2 Fe2 N20 O14'
_chemical_formula_weight         1619.15

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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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                   12.6416(10)
_cell_length_b                   14.7984(14)
_cell_length_c                   38.007(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.598(6)
_cell_angle_gamma                90
_cell_volume                     7109.8(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1902
_cell_measurement_theta_min      2.651
_cell_measurement_theta_max      27.012

_exptl_crystal_description       block
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             3360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    1.141
_shelx_estimated_absorpt_T_min   0.705
_shelx_estimated_absorpt_T_max   0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_T_max  0.704
_exptl_absorpt_process_details   
;
SADABS '(Bruker,  2004)'
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24504
_diffrn_reflns_av_unetI/netI     0.1425
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         3.003
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_full        25.008
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12486
_reflns_number_gt                6994
_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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL (Sheldrick, 2018)'
_computing_publication_material  SHELXL
_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)+(0.0908P)²+30.9050P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12486
_refine_ls_number_parameters     925
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.0918
_refine_ls_wR_factor_ref         0.2670
_refine_ls_wR_factor_gt          0.2141
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001

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 0.77177(9) 0.39135(8) 0.31671(3) 0.0429(3) Uani 1 1 d . . . . .
Cu2 Cu 0.74496(8) 0.62454(7) 0.06006(3) 0.0336(3) Uani 1 1 d . . . . .
Fe1 Fe 0.77423(10) 0.49436(8) 0.18742(3) 0.0335(3) Uani 1 1 d . . . . .
Fe2 Fe 0.74703(9) 0.12542(8) 0.07299(3) 0.0295(3) Uani 1 1 d . . . . .
Cl1 Cl 0.7518(2) 0.1019(2) 0.91462(7) 0.0637(8) Uani 1 1 d . . . . .
Cl2 Cl 0.2734(3) 0.3558(2) 0.03818(7) 0.0689(9) Uani 1 1 d . . . . .
O1 O 0.4971(6) 0.5953(5) 0.22001(18) 0.0569(19) Uani 1 1 d . . . . .
O2 O 1.0585(5) 0.5862(5) 0.21908(19) 0.061(2) Uani 1 1 d . . . . .
O3 O 0.4652(5) 0.1163(5) 0.12116(17) 0.0539(18) Uani 1 1 d . . . . .
O4 O 1.0244(5) 0.1266(5) 0.12566(18) 0.0580(19) Uani 1 1 d . . . . .
O5 O 0.7591(15) 0.1824(11) 0.9401(4) 0.082(5) Uani 0.5 1 d . . P . .
O5A O 0.7785(16) 0.0275(12) 0.8882(4) 0.095(6) Uani 0.5 1 d . . P . .
O6 O 0.7545(11) 0.0398(8) 0.9421(3) 0.142(5) Uani 1 1 d . . . . .
O7 O 0.6478(9) 0.1144(9) 0.9046(4) 0.154(5) Uani 1 1 d . . . . .
O8 O 0.8235(18) 0.1427(18) 0.9014(8) 0.371(18) Uani 1 1 d . . . . .
O9 O 0.250(3) 0.4354(12) 0.0264(6) 0.294(16) Uani 1 1 d . . . . .
O10 O 0.161(3) 0.377(2) 0.0341(10) 0.189(15) Uani 0.5 1 d . . P . .
O10A O 0.3800(14) 0.3715(15) 0.0231(5) 0.094(6) Uani 0.5 1 d . . P . .
O11 O 0.2914(13) 0.3486(12) 0.0723(3) 0.196(7) Uani 1 1 d . . . . .
O12 O 0.2534(11) 0.2800(7) 0.0191(3) 0.148(5) Uani 1 1 d . . . . .
O13 O 0.2712(6) 0.6178(5) 0.2003(2) 0.071(2) Uani 1 1 d . . . . .
H113 H 0.326363 0.591757 0.208291 0.085 Uiso 1 1 d R U . . .
H213 H 0.228703 0.624397 0.217331 0.085 Uiso 1 1 d R U . . .
O14 O 0.2491(8) 0.1704(9) 0.1367(3) 0.142(5) Uani 1 1 d . . . . .
H114 H 0.315683 0.164963 0.139123 0.170 Uiso 1 1 d R U . . .
H214 H 0.223093 0.117693 0.134663 0.170 Uiso 1 1 d R U . . .
N1 N 0.7790(7) 0.3770(6) 0.2552(2) 0.054(2) Uani 1 1 d . . . . .
N2 N 0.7625(6) 0.6066(5) 0.1187(2) 0.047(2) Uani 1 1 d . . . . .
N3 N 0.8769(6) 0.5661(5) 0.21143(17) 0.0333(17) Uani 1 1 d . . . . .
N4 N 0.6764(6) 0.5683(5) 0.21217(19) 0.0408(19) Uani 1 1 d . . . . .
N5 N 0.6408(6) 0.4367(5) 0.16863(19) 0.0382(18) Uani 1 1 d . . . . .
N6 N 0.9035(6) 0.4384(5) 0.16686(19) 0.0366(18) Uani 1 1 d . . . . .
N7 N 0.7474(7) 0.3371(5) 0.0630(2) 0.057(3) Uani 1 1 d . . . . .
N8 N 0.7482(8) -0.0886(6) 0.0662(2) 0.058(3) Uani 1 1 d . . . . .
N9 N 0.8450(5) 0.1324(5) 0.11069(18) 0.0335(17) Uani 1 1 d . . . . .
N10 N 0.6444(5) 0.1290(4) 0.10889(16) 0.0292(16) Uani 1 1 d . . . . .
N11 N 0.8810(6) 0.1211(4) 0.04468(18) 0.0317(16) Uani 1 1 d . . . . .
N12 N 0.6156(6) 0.1207(4) 0.04278(18) 0.0318(16) Uani 1 1 d . . . . .
N13 N 0.8888(6) 0.4844(5) 0.3189(2) 0.051(2) Uani 1 1 d . . . . .
H13A H 0.864219 0.535141 0.309247 0.061 Uiso 1 1 calc R U . . .
H13B H 0.902535 0.496023 0.341413 0.061 Uiso 1 1 calc R U . . .
N14 N 0.8783(7) 0.2914(6) 0.3262(3) 0.073(3) Uani 1 1 d . . . . .
H14A H 0.884676 0.286228 0.349428 0.087 Uiso 1 1 calc R U . . .
H14B H 0.849354 0.240224 0.318425 0.087 Uiso 1 1 calc R U . . .
N15 N 0.6511(6) 0.2997(6) 0.3217(3) 0.062(2) Uani 1 1 d . . . . .
H15A H 0.677501 0.244603 0.318444 0.074 Uiso 1 1 calc R U . . .
H15B H 0.627733 0.302276 0.343674 0.074 Uiso 1 1 calc R U . . .
N16 N 0.6605(6) 0.4906(5) 0.3207(2) 0.049(2) Uani 1 1 d . . . . .
H16A H 0.636712 0.491366 0.342632 0.058 Uiso 1 1 calc R U . . .
H16B H 0.691373 0.543633 0.316698 0.058 Uiso 1 1 calc R U . . .
N17 N 0.8532(6) 0.5293(5) 0.0479(2) 0.047(2) Uani 1 1 d . . . . .
H17A H 0.824514 0.475327 0.051865 0.056 Uiso 1 1 calc R U . . .
H17B H 0.865505 0.532852 0.024911 0.056 Uiso 1 1 calc R U . . .
N18 N 0.8577(5) 0.7217(4) 0.0546(2) 0.0350(18) Uani 1 1 d . . . . .
H18A H 0.873019 0.726936 0.031862 0.042 Uiso 1 1 calc R U . . .
H18B H 0.831082 0.774346 0.061602 0.042 Uiso 1 1 calc R U . . .
N19 N 0.6323(5) 0.7225(4) 0.0591(2) 0.0382(19) Uani 1 1 d . . . . .
H19A H 0.662878 0.775009 0.064446 0.046 Uiso 1 1 calc R U . . .
H19B H 0.606988 0.727047 0.037207 0.046 Uiso 1 1 calc R U . . .
N20 N 0.6267(6) 0.5305(5) 0.0534(2) 0.049(2) Uani 1 1 d . . . . .
H20A H 0.603130 0.534091 0.031270 0.058 Uiso 1 1 calc R U . . .
H20B H 0.654698 0.475823 0.056249 0.058 Uiso 1 1 calc R U . . .
C1 C 0.7765(7) 0.4107(6) 0.2277(3) 0.038(2) Uani 1 1 d . . . . .
C2 C 0.7675(7) 0.5693(6) 0.1450(2) 0.032(2) Uani 1 1 d . . . . .
C3 C 0.8353(8) 0.6245(7) 0.2367(2) 0.045(2) Uani 1 1 d . . . . .
C4 C 0.7228(8) 0.6268(6) 0.2364(2) 0.038(2) Uani 1 1 d . . . . .
C5 C 0.6705(9) 0.6805(7) 0.2604(3) 0.055(3) Uani 1 1 d . . . . .
H5 H 0.596963 0.682681 0.260516 0.066 Uiso 1 1 calc R U . . .
C6 C 0.7288(10) 0.7308(7) 0.2842(3) 0.060(3) Uani 1 1 d . . . . .
H6 H 0.694385 0.768836 0.299868 0.072 Uiso 1 1 calc R U . . .
C7 C 0.8389(10) 0.7252(8) 0.2851(3) 0.068(3) Uani 1 1 d . . . . .
H7 H 0.876425 0.756246 0.302440 0.082 Uiso 1 1 calc R U . . .
C8 C 0.8929(9) 0.6752(7) 0.2611(3) 0.052(3) Uani 1 1 d . . . . .
H8 H 0.966500 0.674938 0.260953 0.063 Uiso 1 1 calc R U . . .
C9 C 0.5722(7) 0.5542(6) 0.2065(2) 0.034(2) Uani 1 1 d . . . . .
C10 C 0.5524(7) 0.4788(6) 0.1809(2) 0.033(2) Uani 1 1 d . . . . .
C12 C 0.6271(8) 0.3692(6) 0.1451(2) 0.046(2) Uani 1 1 d . . . . .
H12 H 0.686042 0.339829 0.136132 0.055 Uiso 1 1 calc R U . . .
C13 C 0.5291(8) 0.3433(7) 0.1343(3) 0.051(3) Uani 1 1 d . . . . .
H13 H 0.522527 0.297289 0.117719 0.061 Uiso 1 1 calc R U . . .
C14 C 0.4409(8) 0.3824(8) 0.1468(3) 0.057(3) Uani 1 1 d . . . . .
H14 H 0.374067 0.362882 0.139738 0.069 Uiso 1 1 calc R U . . .
C15 C 0.4530(7) 0.4532(7) 0.1708(3) 0.048(3) Uani 1 1 d . . . . .
H15 H 0.394106 0.482490 0.179784 0.058 Uiso 1 1 calc R U . . .
C16 C 0.9941(7) 0.4762(6) 0.1778(2) 0.038(2) Uani 1 1 d . . . . .
C17 C 0.9809(8) 0.5493(7) 0.2060(2) 0.046(2) Uani 1 1 d . . . . .
C18 C 1.0914(8) 0.4538(8) 0.1652(3) 0.056(3) Uani 1 1 d . . . . .
H18 H 1.151691 0.481919 0.174123 0.067 Uiso 1 1 calc R U . . .
C19 C 1.0997(9) 0.3904(8) 0.1396(3) 0.064(3) Uani 1 1 d . . . . .
H19 H 1.165346 0.373832 0.130860 0.077 Uiso 1 1 calc R U . . .
C20 C 1.0082(8) 0.3513(6) 0.1271(3) 0.052(3) Uani 1 1 d . . . . .
H20 H 1.011318 0.309057 0.109052 0.062 Uiso 1 1 calc R U . . .
C21 C 0.9143(8) 0.3738(7) 0.1408(3) 0.053(3) Uani 1 1 d . . . . .
H21 H 0.853931 0.344735 0.132416 0.063 Uiso 1 1 calc R U . . .
C22 C 0.9911(9) 0.4618(8) 0.3015(3) 0.074(3) Uani 1 1 d . U . . .
H22A H 1.037626 0.513853 0.302766 0.088 Uiso 1 1 calc R U . . .
H22B H 0.977726 0.448615 0.276856 0.088 Uiso 1 1 calc R U . . .
C23 C 0.9842(9) 0.2954(8) 0.3123(4) 0.074(3) Uani 1 1 d . U . . .
H23A H 0.979365 0.286488 0.287001 0.089 Uiso 1 1 calc R U . . .
H23B H 1.023852 0.244830 0.321886 0.089 Uiso 1 1 calc R U . . .
C24 C 1.0468(9) 0.3797(8) 0.3189(4) 0.067(3) Uani 1 1 d . U . . .
C25 C 1.0677(12) 0.3981(10) 0.3573(4) 0.105(5) Uani 1 1 d . U . . .
H25A H 1.001942 0.409449 0.368919 0.158 Uiso 1 1 calc R U . . .
H25B H 1.112838 0.449902 0.359668 0.158 Uiso 1 1 calc R U . . .
H25C H 1.101610 0.346519 0.367818 0.158 Uiso 1 1 calc R U . . .
C26 C 0.5613(8) 0.3109(8) 0.2981(3) 0.067(3) Uani 1 1 d . . . . .
H26A H 0.513163 0.260646 0.301374 0.080 Uiso 1 1 calc R U . . .
H26B H 0.586147 0.308397 0.274023 0.080 Uiso 1 1 calc R U . . .
C27 C 0.4994(8) 0.4006(7) 0.3033(3) 0.049(3) Uani 1 1 d . . . . .
C28 C 0.5706(8) 0.4814(6) 0.2968(3) 0.051(3) Uani 1 1 d . . . . .
H28A H 0.597030 0.477478 0.272946 0.061 Uiso 1 1 calc R U . . .
H28B H 0.528190 0.535843 0.298250 0.061 Uiso 1 1 calc R U . . .
C29 C 0.4480(9) 0.4027(8) 0.3392(3) 0.066(3) Uani 1 1 d . . . . .
H29A H 0.501759 0.407821 0.357143 0.099 Uiso 1 1 calc R U . . .
H29B H 0.408581 0.348063 0.342694 0.099 Uiso 1 1 calc R U . . .
H29C H 0.401175 0.453671 0.340561 0.099 Uiso 1 1 calc R U . . .
C30 C 0.4125(9) 0.4024(9) 0.2748(3) 0.079(4) Uani 1 1 d . . . . .
H30A H 0.366788 0.351163 0.277639 0.118 Uiso 1 1 calc R U . . .
H30B H 0.444357 0.400014 0.251948 0.118 Uiso 1 1 calc R U . . .
H30C H 0.372111 0.456980 0.276836 0.118 Uiso 1 1 calc R U . . .
C31 C 0.9567(8) 0.5330(6) 0.0668(3) 0.053(3) Uani 1 1 d . . . . .
H31A H 1.000168 0.482978 0.058956 0.064 Uiso 1 1 calc R U . . .
H31B H 0.944714 0.525143 0.091753 0.064 Uiso 1 1 calc R U . . .
C32 C 1.0185(8) 0.6227(7) 0.0611(3) 0.055(3) Uani 1 1 d . . . . .
C34 C 0.9580(7) 0.7038(7) 0.0748(3) 0.050(3) Uani 1 1 d . . . . .
H34A H 0.941056 0.693792 0.099322 0.060 Uiso 1 1 calc R U . . .
H34B H 1.002957 0.756852 0.073579 0.060 Uiso 1 1 calc R U . . .
C35 C 0.5431(7) 0.7086(7) 0.0829(3) 0.047(2) Uani 1 1 d . . . . .
H35A H 0.499141 0.762282 0.082429 0.056 Uiso 1 1 calc R U . . .
H35B H 0.570819 0.702082 0.106679 0.056 Uiso 1 1 calc R U . . .
C36 C 0.4729(8) 0.6262(7) 0.0746(3) 0.054(3) Uani 1 1 d . . . . .
C37 C 0.4214(9) 0.6352(7) 0.0386(3) 0.075(4) Uani 1 1 d . . . . .
H37A H 0.475028 0.637070 0.020970 0.113 Uiso 1 1 calc R U . . .
H37B H 0.380639 0.689958 0.037722 0.113 Uiso 1 1 calc R U . . .
H37C H 0.375752 0.584436 0.034449 0.113 Uiso 1 1 calc R U . . .
C38 C 0.5353(8) 0.5387(7) 0.0770(3) 0.056(3) Uani 1 1 d . . . . .
H38A H 0.560527 0.531703 0.101010 0.067 Uiso 1 1 calc R U . . .
H38B H 0.487430 0.488934 0.072067 0.067 Uiso 1 1 calc R U . . .
C39 C 0.7476(7) 0.2612(8) 0.0655(2) 0.044(3) Uani 1 1 d . . . . .
C40 C 0.7491(7) -0.0110(8) 0.0695(2) 0.048(3) Uani 1 1 d . . . . .
C41 C 0.7977(7) 0.1439(5) 0.1443(2) 0.031(2) Uani 1 1 d . . . . .
C42 C 0.8497(9) 0.1612(6) 0.1760(2) 0.044(3) Uani 1 1 d . . . . .
H42 H 0.923080 0.165176 0.177000 0.053 Uiso 1 1 calc R U . . .
C43 C 0.7913(10) 0.1723(7) 0.2057(2) 0.052(3) Uani 1 1 d . . . . .
H43 H 0.825963 0.181395 0.227072 0.063 Uiso 1 1 calc R U . . .
C44 C 0.6854(9) 0.1703(7) 0.2048(3) 0.055(3) Uani 1 1 d . . . . .
H44 H 0.649130 0.179863 0.225679 0.066 Uiso 1 1 calc R U . . .
C45 C 0.6275(8) 0.1548(6) 0.1742(2) 0.043(2) Uani 1 1 d . . . . .
H45 H 0.553934 0.153567 0.173972 0.052 Uiso 1 1 calc R U . . .
C46 C 0.5409(7) 0.1189(6) 0.1009(2) 0.040(2) Uani 1 1 d . . . . .
C47 C 0.5260(7) 0.1161(6) 0.0617(2) 0.034(2) Uani 1 1 d . . . . .
C48 C 0.4272(8) 0.1122(6) 0.0465(3) 0.048(3) Uani 1 1 d . . . . .
H48 H 0.367124 0.110506 0.060339 0.058 Uiso 1 1 calc R U . . .
C49 C 0.4184(8) 0.1107(6) 0.0102(3) 0.049(3) Uani 1 1 d . . . . .
H49 H 0.352181 0.107036 -0.000576 0.059 Uiso 1 1 calc R U . . .
C50 C 0.5079(8) 0.1145(6) -0.0096(2) 0.044(2) Uani 1 1 d . . . . .
H50 H 0.503854 0.113444 -0.034019 0.053 Uiso 1 1 calc R U . . .
C51 C 0.6060(8) 0.1202(6) 0.0079(2) 0.043(2) Uani 1 1 d . . . . .
H51 H 0.666987 0.123813 -0.005536 0.052 Uiso 1 1 calc R U . . .
C52 C 0.8949(8) 0.1173(6) 0.0103(2) 0.043(2) Uani 1 1 d . . . . .
H52 H 0.835467 0.118174 -0.004308 0.051 Uiso 1 1 calc R U . . .
C53 C 0.9927(8) 0.1122(7) -0.0048(3) 0.051(3) Uani 1 1 d . . . . .
H53 H 0.998793 0.107094 -0.029120 0.062 Uiso 1 1 calc R U . . .
C54 C 1.0817(8) 0.1147(7) 0.0163(3) 0.058(3) Uani 1 1 d . . . . .
H54 H 1.148679 0.114221 0.006402 0.070 Uiso 1 1 calc R U . . .
C55 C 1.0700(8) 0.1179(6) 0.0524(3) 0.049(3) Uani 1 1 d . . . . .
H55 H 1.129048 0.117497 0.067165 0.059 Uiso 1 1 calc R U . . .
C56 C 0.9691(7) 0.1216(6) 0.0663(2) 0.039(2) Uani 1 1 d . . . . .
C57 C 0.9487(7) 0.1270(6) 0.1046(2) 0.037(2) Uani 1 1 d . . . . .
C59 C 1.1177(10) 0.6129(8) 0.0838(5) 0.101(5) Uani 1 1 d . . . . .
H59A H 1.161685 0.665180 0.080851 0.151 Uiso 1 1 calc R U . . .
H59B H 1.155746 0.559889 0.076742 0.151 Uiso 1 1 calc R U . . .
H59C H 1.098119 0.607492 0.108013 0.151 Uiso 1 1 calc R U . . .
C60 C 0.3892(9) 0.6196(8) 0.1042(3) 0.077(4) Uani 1 1 d . . . . .
H60A H 0.347124 0.673538 0.104341 0.115 Uiso 1 1 calc R U . . .
H60B H 0.424522 0.612810 0.126509 0.115 Uiso 1 1 calc R U . . .
H60C H 0.344457 0.568228 0.099946 0.115 Uiso 1 1 calc R U . . .
C61 C 0.6869(7) 0.1408(5) 0.1434(2) 0.035(2) Uani 1 1 d . . . . .
C58 C 1.0477(11) 0.6312(8) 0.0218(4) 0.094(5) Uani 1 1 d . . . . .
H58A H 1.093797 0.682127 0.018701 0.142 Uiso 1 1 d R U . . .
H58B H 0.984430 0.639743 0.008034 0.142 Uiso 1 1 d R U . . .
H58C H 1.082913 0.577193 0.014316 0.142 Uiso 1 1 d R U . . .
C33 C 1.1464(14) 0.3736(13) 0.2979(6) 0.180(11) Uani 1 1 d . . . . .
H33A H 1.174366 0.313384 0.299506 0.270 Uiso 1 1 d R U . . .
H33B H 1.197525 0.415694 0.307012 0.270 Uiso 1 1 d R U . . .
H33C H 1.130993 0.387662 0.273727 0.270 Uiso 1 1 d 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 N13 2.021(8) . ?
Cu1 N14 2.030(9) . ?
Cu1 N16 2.041(7) . ?
Cu1 N15 2.052(8) . ?
Cu1 N1 2.351(8) . ?
Cu2 N17 2.022(7) . ?
Cu2 N19 2.033(6) . ?
Cu2 N18 2.037(6) . ?
Cu2 N20 2.056(7) . ?
Cu2 N2 2.254(8) . ?
Fe1 N3 1.902(7) . ?
Fe1 N4 1.907(7) . ?
Fe1 C2 1.957(9) . ?
Fe1 C1 1.969(10) . ?
Fe1 N6 1.999(7) . ?
Fe1 N5 2.015(7) . ?
Fe2 N9 1.887(7) . ?
Fe2 N10 1.893(7) . ?
Fe2 N12 2.011(7) . ?
Fe2 N11 2.016(7) . ?
Fe2 C40 2.024(12) . ?
Fe2 C39 2.030(12) . ?
Cl1 O8 1.202(15) . ?
Cl1 O7 1.377(11) . ?
Cl1 O6 1.392(10) . ?
Cl1 O5A 1.530(14) . ?
Cl1 O5 1.536(16) . ?
Cl2 O9 1.29(2) . ?
Cl2 O11 1.318(11) . ?
Cl2 O12 1.358(10) . ?
Cl2 O10 1.46(3) . ?
Cl2 O10A 1.489(16) . ?
O1 C9 1.243(10) . ?
O2 C17 1.224(11) . ?
O3 C46 1.235(10) . ?
O4 C57 1.241(10) . ?
O13 H113 0.8500 . ?
O13 H213 0.8500 . ?
O14 H114 0.8500 . ?
O14 H214 0.8500 . ?
N1 C1 1.157(11) . ?
N2 C2 1.144(10) . ?
N3 C17 1.356(11) . ?
N3 C3 1.399(11) . ?
N4 C9 1.348(11) . ?
N4 C4 1.389(11) . ?
N5 C12 1.351(11) . ?
N5 C10 1.367(11) . ?
N6 C16 1.337(11) . ?
N6 C21 1.384(12) . ?
N7 C39 1.127(12) . ?
N8 C40 1.154(12) . ?
N9 C57 1.337(11) . ?
N9 C41 1.426(10) . ?
N10 C46 1.349(11) . ?
N10 C61 1.424(10) . ?
N11 C52 1.321(11) . ?
N11 C56 1.377(11) . ?
N12 C51 1.331(11) . ?
N12 C47 1.349(11) . ?
N13 C22 1.495(13) . ?
N13 H13A 0.8900 . ?
N13 H13B 0.8900 . ?
N14 C23 1.446(13) . ?
N14 H14A 0.8900 . ?
N14 H14B 0.8900 . ?
N15 C26 1.449(13) . ?
N15 H15A 0.8900 . ?
N15 H15B 0.8900 . ?
N16 C28 1.453(12) . ?
N16 H16A 0.8900 . ?
N16 H16B 0.8900 . ?
N17 C31 1.488(12) . ?
N17 H17A 0.8900 . ?
N17 H17B 0.8900 . ?
N18 C34 1.500(11) . ?
N18 H18A 0.8900 . ?
N18 H18B 0.8900 . ?
N19 C35 1.469(11) . ?
N19 H19A 0.8900 . ?
N19 H19B 0.8900 . ?
N20 C38 1.475(12) . ?
N20 H20A 0.8900 . ?
N20 H20B 0.8900 . ?
C3 C8 1.391(13) . ?
C3 C4 1.423(13) . ?
C4 C5 1.385(12) . ?
C5 C6 1.379(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.394(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.364(15) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.499(12) . ?
C10 C15 1.363(12) . ?
C12 C13 1.357(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.348(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(14) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C18 1.364(13) . ?
C16 C17 1.533(13) . ?
C18 C19 1.355(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.343(13) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C24 1.550(17) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.498(14) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C33 1.502(18) . ?
C24 C25 1.504(18) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.555(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.519(13) . ?
C27 C29 1.520(14) . ?
C27 C30 1.535(14) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.557(13) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C34 1.519(13) . ?
C32 C59 1.521(15) . ?
C32 C58 1.547(16) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.538(13) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.512(15) . ?
C36 C38 1.519(13) . ?
C36 C60 1.556(14) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C41 C42 1.391(11) . ?
C41 C61 1.402(12) . ?
C42 C43 1.363(14) . ?
C42 H42 0.9300 . ?
C43 C44 1.338(14) . ?
C43 H43 0.9300 . ?
C44 C45 1.388(13) . ?
C44 H44 0.9300 . ?
C45 C61 1.412(12) . ?
C45 H45 0.9300 . ?
C46 C47 1.502(12) . ?
C47 C48 1.372(12) . ?
C48 C49 1.380(14) . ?
C48 H48 0.9300 . ?
C49 C50 1.367(14) . ?
C49 H49 0.9300 . ?
C50 C51 1.403(12) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53 1.372(13) . ?
C52 H52 0.9300 . ?
C53 C54 1.375(14) . ?
C53 H53 0.9300 . ?
C54 C55 1.383(14) . ?
C54 H54 0.9300 . ?
C55 C56 1.387(12) . ?
C55 H55 0.9300 . ?
C56 C57 1.483(12) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

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
N13 Cu1 N14 90.3(3) . . ?
N13 Cu1 N16 90.7(3) . . ?
N14 Cu1 N16 165.5(4) . . ?
N13 Cu1 N15 172.3(4) . . ?
N14 Cu1 N15 89.7(4) . . ?
N16 Cu1 N15 87.4(3) . . ?
N13 Cu1 N1 93.8(3) . . ?
N14 Cu1 N1 94.5(4) . . ?
N16 Cu1 N1 99.9(3) . . ?
N15 Cu1 N1 93.9(3) . . ?
N17 Cu2 N19 165.7(3) . . ?
N17 Cu2 N18 89.6(3) . . ?
N19 Cu2 N18 89.1(3) . . ?
N17 Cu2 N20 89.6(3) . . ?
N19 Cu2 N20 88.4(3) . . ?
N18 Cu2 N20 166.8(3) . . ?
N17 Cu2 N2 94.8(3) . . ?
N19 Cu2 N2 99.4(3) . . ?
N18 Cu2 N2 97.0(3) . . ?
N20 Cu2 N2 96.1(3) . . ?
N3 Fe1 N4 83.5(3) . . ?
N3 Fe1 C2 95.9(3) . . ?
N4 Fe1 C2 93.3(3) . . ?
N3 Fe1 C1 88.5(3) . . ?
N4 Fe1 C1 88.9(3) . . ?
C2 Fe1 C1 175.3(4) . . ?
N3 Fe1 N6 82.1(3) . . ?
N4 Fe1 N6 165.5(3) . . ?
C2 Fe1 N6 86.7(3) . . ?
C1 Fe1 N6 92.2(3) . . ?
N3 Fe1 N5 166.2(3) . . ?
N4 Fe1 N5 82.7(3) . . ?
C2 Fe1 N5 85.4(3) . . ?
C1 Fe1 N5 90.8(3) . . ?
N6 Fe1 N5 111.8(3) . . ?
N9 Fe2 N10 84.3(3) . . ?
N9 Fe2 N12 165.3(3) . . ?
N10 Fe2 N12 81.0(3) . . ?
N9 Fe2 N11 81.9(3) . . ?
N10 Fe2 N11 166.1(3) . . ?
N12 Fe2 N11 112.8(3) . . ?
N9 Fe2 C40 95.5(3) . . ?
N10 Fe2 C40 94.9(3) . . ?
N12 Fe2 C40 86.5(3) . . ?
N11 Fe2 C40 85.5(3) . . ?
N9 Fe2 C39 92.8(3) . . ?
N10 Fe2 C39 94.5(3) . . ?
N12 Fe2 C39 87.6(3) . . ?
N11 Fe2 C39 87.2(3) . . ?
C40 Fe2 C39 168.1(3) . . ?
O8 Cl1 O7 122.7(17) . . ?
O8 Cl1 O6 129.2(17) . . ?
O7 Cl1 O6 108.1(8) . . ?
O8 Cl1 O5A 85.2(16) . . ?
O7 Cl1 O5A 97.6(10) . . ?
O6 Cl1 O5A 90.8(9) . . ?
O8 Cl1 O5 80.4(15) . . ?
O7 Cl1 O5 96.9(9) . . ?
O6 Cl1 O5 92.2(8) . . ?
O5A Cl1 O5 163.5(11) . . ?
O9 Cl2 O11 116.7(12) . . ?
O9 Cl2 O12 121.7(11) . . ?
O11 Cl2 O12 119.3(10) . . ?
O9 Cl2 O10 63.0(16) . . ?
O11 Cl2 O10 106.2(16) . . ?
O12 Cl2 O10 87.0(16) . . ?
O9 Cl2 O10A 86.0(16) . . ?
O11 Cl2 O10A 104.1(10) . . ?
O12 Cl2 O10A 95.0(10) . . ?
O10 Cl2 O10A 143.9(18) . . ?
H113 O13 H213 107.7 . . ?
H114 O14 H214 107.7 . . ?
C1 N1 Cu1 149.1(8) . . ?
C2 N2 Cu2 157.8(7) . . ?
C17 N3 C3 126.2(8) . . ?
C17 N3 Fe1 118.8(6) . . ?
C3 N3 Fe1 114.5(6) . . ?
C9 N4 C4 127.4(8) . . ?
C9 N4 Fe1 118.0(6) . . ?
C4 N4 Fe1 114.4(6) . . ?
C12 N5 C10 117.7(8) . . ?
C12 N5 Fe1 130.5(7) . . ?
C10 N5 Fe1 111.7(6) . . ?
C16 N6 C21 114.8(8) . . ?
C16 N6 Fe1 114.0(6) . . ?
C21 N6 Fe1 130.8(6) . . ?
C57 N9 C41 125.7(7) . . ?
C57 N9 Fe2 120.1(6) . . ?
C41 N9 Fe2 114.1(5) . . ?
C46 N10 C61 125.2(7) . . ?
C46 N10 Fe2 120.4(6) . . ?
C61 N10 Fe2 114.4(5) . . ?
C52 N11 C56 118.3(8) . . ?
C52 N11 Fe2 130.6(6) . . ?
C56 N11 Fe2 111.1(6) . . ?
C51 N12 C47 117.5(8) . . ?
C51 N12 Fe2 129.5(6) . . ?
C47 N12 Fe2 113.0(5) . . ?
C22 N13 Cu1 117.8(6) . . ?
C22 N13 H13A 107.9 . . ?
Cu1 N13 H13A 107.9 . . ?
C22 N13 H13B 107.9 . . ?
Cu1 N13 H13B 107.9 . . ?
H13A N13 H13B 107.2 . . ?
C23 N14 Cu1 121.4(8) . . ?
C23 N14 H14A 107.0 . . ?
Cu1 N14 H14A 107.0 . . ?
C23 N14 H14B 107.0 . . ?
Cu1 N14 H14B 107.0 . . ?
H14A N14 H14B 106.7 . . ?
C26 N15 Cu1 116.5(7) . . ?
C26 N15 H15A 108.2 . . ?
Cu1 N15 H15A 108.2 . . ?
C26 N15 H15B 108.2 . . ?
Cu1 N15 H15B 108.2 . . ?
H15A N15 H15B 107.3 . . ?
C28 N16 Cu1 114.9(6) . . ?
C28 N16 H16A 108.5 . . ?
Cu1 N16 H16A 108.5 . . ?
C28 N16 H16B 108.5 . . ?
Cu1 N16 H16B 108.5 . . ?
H16A N16 H16B 107.5 . . ?
C31 N17 Cu2 117.2(6) . . ?
C31 N17 H17A 108.0 . . ?
Cu2 N17 H17A 108.0 . . ?
C31 N17 H17B 108.0 . . ?
Cu2 N17 H17B 108.0 . . ?
H17A N17 H17B 107.2 . . ?
C34 N18 Cu2 114.3(5) . . ?
C34 N18 H18A 108.7 . . ?
Cu2 N18 H18A 108.7 . . ?
C34 N18 H18B 108.7 . . ?
Cu2 N18 H18B 108.7 . . ?
H18A N18 H18B 107.6 . . ?
C35 N19 Cu2 115.5(5) . . ?
C35 N19 H19A 108.4 . . ?
Cu2 N19 H19A 108.4 . . ?
C35 N19 H19B 108.4 . . ?
Cu2 N19 H19B 108.4 . . ?
H19A N19 H19B 107.5 . . ?
C38 N20 Cu2 116.3(6) . . ?
C38 N20 H20A 108.2 . . ?
Cu2 N20 H20A 108.2 . . ?
C38 N20 H20B 108.2 . . ?
Cu2 N20 H20B 108.2 . . ?
H20A N20 H20B 107.4 . . ?
N1 C1 Fe1 166.6(8) . . ?
N2 C2 Fe1 174.3(8) . . ?
C8 C3 N3 126.3(9) . . ?
C8 C3 C4 120.6(9) . . ?
N3 C3 C4 113.0(8) . . ?
C5 C4 N4 126.4(9) . . ?
C5 C4 C3 119.5(9) . . ?
N4 C4 C3 114.0(8) . . ?
C6 C5 C4 119.1(11) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 120.6(10) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 121.6(10) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C3 118.4(11) . . ?
C7 C8 H8 120.8 . . ?
C3 C8 H8 120.8 . . ?
O1 C9 N4 127.4(8) . . ?
O1 C9 C10 120.6(8) . . ?
N4 C9 C10 112.1(8) . . ?
N5 C10 C15 122.1(8) . . ?
N5 C10 C9 115.4(8) . . ?
C15 C10 C9 122.5(8) . . ?
N5 C12 C13 121.3(10) . . ?
N5 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 121.8(10) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 117.9(9) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.1 . . ?
C10 C15 C14 119.2(9) . . ?
C10 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
N6 C16 C18 124.2(9) . . ?
N6 C16 C17 114.4(8) . . ?
C18 C16 C17 121.4(9) . . ?
O2 C17 N3 129.0(9) . . ?
O2 C17 C16 120.4(9) . . ?
N3 C17 C16 110.5(8) . . ?
C19 C18 C16 119.8(10) . . ?
C19 C18 H18 120.1 . . ?
C16 C18 H18 120.1 . . ?
C18 C19 C20 117.9(10) . . ?
C18 C19 H19 121.1 . . ?
C20 C19 H19 121.1 . . ?
C21 C20 C19 120.4(10) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 N6 122.9(10) . . ?
C20 C21 H21 118.6 . . ?
N6 C21 H21 118.6 . . ?
N13 C22 C24 112.2(9) . . ?
N13 C22 H22A 109.2 . . ?
C24 C22 H22A 109.2 . . ?
N13 C22 H22B 109.2 . . ?
C24 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
N14 C23 C24 117.5(9) . . ?
N14 C23 H23A 107.9 . . ?
C24 C23 H23A 107.9 . . ?
N14 C23 H23B 107.9 . . ?
C24 C23 H23B 107.9 . . ?
H23A C23 H23B 107.2 . . ?
C23 C24 C33 107.7(11) . . ?
C23 C24 C25 113.7(12) . . ?
C33 C24 C25 112.8(13) . . ?
C23 C24 C22 110.1(10) . . ?
C33 C24 C22 101.5(13) . . ?
C25 C24 C22 110.3(10) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N15 C26 C27 114.3(9) . . ?
N15 C26 H26A 108.7 . . ?
C27 C26 H26A 108.7 . . ?
N15 C26 H26B 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C29 112.9(9) . . ?
C28 C27 C30 107.0(9) . . ?
C29 C27 C30 109.0(9) . . ?
C28 C27 C26 110.6(8) . . ?
C29 C27 C26 110.6(9) . . ?
C30 C27 C26 106.4(9) . . ?
N16 C28 C27 115.7(8) . . ?
N16 C28 H28A 108.4 . . ?
C27 C28 H28A 108.4 . . ?
N16 C28 H28B 108.4 . . ?
C27 C28 H28B 108.4 . . ?
H28A C28 H28B 107.4 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N17 C31 C32 113.9(8) . . ?
N17 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
N17 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C34 C32 C59 107.2(10) . . ?
C34 C32 C58 113.1(9) . . ?
C59 C32 C58 110.5(11) . . ?
C34 C32 C31 111.8(9) . . ?
C59 C32 C31 104.6(9) . . ?
C58 C32 C31 109.2(9) . . ?
N18 C34 C32 112.9(8) . . ?
N18 C34 H34A 109.0 . . ?
C32 C34 H34A 109.0 . . ?
N18 C34 H34B 109.0 . . ?
C32 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
N19 C35 C36 115.4(8) . . ?
N19 C35 H35A 108.4 . . ?
C36 C35 H35A 108.4 . . ?
N19 C35 H35B 108.4 . . ?
C36 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
C37 C36 C38 110.4(10) . . ?
C37 C36 C35 111.0(8) . . ?
C38 C36 C35 111.4(8) . . ?
C37 C36 C60 111.7(9) . . ?
C38 C36 C60 105.0(8) . . ?
C35 C36 C60 107.2(9) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N20 C38 C36 116.3(8) . . ?
N20 C38 H38A 108.2 . . ?
C36 C38 H38A 108.2 . . ?
N20 C38 H38B 108.2 . . ?
C36 C38 H38B 108.2 . . ?
H38A C38 H38B 107.4 . . ?
N7 C39 Fe2 176.6(8) . . ?
N8 C40 Fe2 177.3(8) . . ?
C42 C41 C61 119.3(8) . . ?
C42 C41 N9 126.9(8) . . ?
C61 C41 N9 113.8(7) . . ?
C43 C42 C41 118.9(10) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C44 C43 C42 121.9(10) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C43 C44 C45 122.8(10) . . ?
C43 C44 H44 118.6 . . ?
C45 C44 H44 118.6 . . ?
C44 C45 C61 116.0(9) . . ?
C44 C45 H45 122.0 . . ?
C61 C45 H45 122.0 . . ?
O3 C46 N10 128.3(9) . . ?
O3 C46 C47 121.9(8) . . ?
N10 C46 C47 109.7(7) . . ?
N12 C47 C48 122.9(8) . . ?
N12 C47 C46 115.5(7) . . ?
C48 C47 C46 121.6(8) . . ?
C47 C48 C49 119.0(9) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
C50 C49 C48 119.3(9) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C49 C50 C51 118.4(9) . . ?
C49 C50 H50 120.8 . . ?
C51 C50 H50 120.8 . . ?
N12 C51 C50 122.9(9) . . ?
N12 C51 H51 118.6 . . ?
C50 C51 H51 118.6 . . ?
N11 C52 C53 123.2(9) . . ?
N11 C52 H52 118.4 . . ?
C53 C52 H52 118.4 . . ?
C52 C53 C54 119.3(10) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
C53 C54 C55 119.0(9) . . ?
C53 C54 H54 120.5 . . ?
C55 C54 H54 120.5 . . ?
C56 C55 C54 119.2(10) . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
N11 C56 C55 121.0(9) . . ?
N11 C56 C57 116.0(8) . . ?
C55 C56 C57 123.1(9) . . ?
O4 C57 N9 129.7(9) . . ?
O4 C57 C56 119.5(8) . . ?
N9 C57 C56 110.7(7) . . ?
C32 C59 H59A 109.5 . . ?
C32 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C32 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C36 C60 H60A 109.5 . . ?
C36 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C36 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C41 C61 C45 121.0(8) . . ?
C41 C61 N10 113.1(7) . . ?
C45 C61 N10 125.7(8) . . ?
C32 C58 H58A 109.5 . . ?
C32 C58 H58B 109.3 . . ?
H58A C58 H58B 109.5 . . ?
C32 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C24 C33 H33A 109.4 . . ?
C24 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C24 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

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
C52 H52 O6 0.93 2.55 3.331(15) 141.9 1_554 yes
C52 H52 O5 0.93 2.50 3.303(19) 144.3 1_554 yes
C51 H51 O6 0.93 2.60 3.360(17) 138.8 1_554 yes
C51 H51 O5 0.93 2.54 3.37(2) 148.9 1_554 yes
C45 H45 O3 0.93 2.35 2.918(12) 118.7 . yes
C42 H42 O4 0.93 2.41 2.982(13) 119.4 . yes
C35 H35A O7 0.97 2.65 3.597(15) 164.2 3_666 yes
C26 H26A O1 0.97 2.58 3.344(13) 135.7 2_645 yes
C8 H8 O2 0.93 2.38 2.954(13) 120.1 . yes
C5 H5 O1 0.93 2.37 2.946(13) 120.3 . yes
N20 H20B N7 0.89 2.38 3.263(11) 173.9 . yes
N20 H20A O10A 0.89 2.50 3.25(2) 141.3 3_665 yes
N19 H19A N8 0.89 2.29 3.166(11) 168.3 1_565 yes
N18 H18B N8 0.89 2.29 3.163(11) 166.4 1_565 yes
N18 H18A O12 0.89 2.50 3.118(13) 127.1 3_665 yes
N17 H17B O10 0.89 2.63 3.41(4) 147.7 3_665 yes
N17 H17B O9 0.89 2.47 3.14(2) 132.7 3_665 yes
N17 H17A N7 0.89 2.31 3.197(11) 178.7 . yes
N16 H16A O5A 0.89 2.50 2.967(19) 113.7 4_565 yes
N16 H16A O3 0.89 2.65 3.308(10) 131.8 2_655 yes
N15 H15B O7 0.89 2.63 3.400(17) 144.7 4_565 yes
N15 H15A O13 0.89 2.11 2.988(12) 167.8 2_645 yes
N14 H14B O13 0.89 2.47 3.339(12) 166.1 2_645 yes
N14 H14A O8 0.89 2.38 3.11(3) 139.6 4_565 yes
N13 H13B O5A 0.89 2.41 3.000(19) 124.1 4_565 yes
N13 H13B O4 0.89 2.48 3.168(10) 135.0 2_755 yes
O14 H214 O5A 0.85 2.32 3.10(2) 152.5 3_656 yes
O14 H214 O4 0.85 2.53 2.939(12) 110.2 1_455 yes
O14 H114 O3 0.85 2.14 2.913(12) 150.9 . yes
O13 H213 O2 0.85 2.23 2.828(10) 127.7 1_455 yes
O13 H113 O1 0.85 2.20 2.964(10) 149.5 . yes
C52 H52 O6 0.93 2.55 3.331(15) 141.9 1_554 yes
C52 H52 O5 0.93 2.50 3.303(19) 144.3 1_554 yes
C51 H51 O6 0.93 2.60 3.360(17) 138.8 1_554 yes
C51 H51 O5 0.93 2.54 3.37(2) 148.9 1_554 yes
C45 H45 O3 0.93 2.35 2.918(12) 118.7 . yes
C42 H42 O4 0.93 2.41 2.982(13) 119.4 . yes
C35 H35A O7 0.97 2.65 3.597(15) 164.2 3_666 yes
C26 H26A O1 0.97 2.58 3.344(13) 135.7 2_645 yes
C8 H8 O2 0.93 2.38 2.954(13) 120.1 . yes
C5 H5 O1 0.93 2.37 2.946(13) 120.3 . yes
N20 H20B N7 0.89 2.38 3.263(11) 173.9 . yes
N20 H20A O10A 0.89 2.50 3.25(2) 141.3 3_665 yes
N19 H19A N8 0.89 2.29 3.166(11) 168.3 1_565 yes
N18 H18B N8 0.89 2.29 3.163(11) 166.4 1_565 yes
N18 H18A O12 0.89 2.50 3.118(13) 127.1 3_665 yes
N17 H17B O10 0.89 2.63 3.41(4) 147.7 3_665 yes
N17 H17B O9 0.89 2.47 3.14(2) 132.7 3_665 yes
N17 H17A N7 0.89 2.31 3.197(11) 178.7 . yes
N16 H16A O5A 0.89 2.50 2.967(19) 113.7 4_565 yes
N16 H16A O3 0.89 2.65 3.308(10) 131.8 2_655 yes
N15 H15B O7 0.89 2.63 3.400(17) 144.7 4_565 yes
N15 H15A O13 0.89 2.11 2.988(12) 167.8 2_645 yes
N14 H14B O13 0.89 2.47 3.339(12) 166.1 2_645 yes
N14 H14A O8 0.89 2.38 3.11(3) 139.6 4_565 yes
N13 H13B O5A 0.89 2.41 3.000(19) 124.1 4_565 yes
N13 H13B O4 0.89 2.48 3.168(10) 135.0 2_755 yes
O14 H214 O5A 0.85 2.32 3.10(2) 152.5 3_656 yes
O14 H214 O4 0.85 2.53 2.939(12) 110.2 1_455 yes
O14 H114 O3 0.85 2.14 2.913(12) 150.9 . yes
O13 H213 O2 0.85 2.23 2.828(10) 127.7 1_455 yes
O13 H113 O1 0.85 2.20 2.964(10) 149.5 . yes
C52 H52 O6 0.93 2.55 3.331(15) 141.9 1_554 yes
C52 H52 O5 0.93 2.50 3.303(19) 144.3 1_554 yes
C51 H51 O6 0.93 2.60 3.360(17) 138.8 1_554 yes
C51 H51 O5 0.93 2.54 3.37(2) 148.9 1_554 yes
C45 H45 O3 0.93 2.35 2.918(12) 118.7 . yes
C42 H42 O4 0.93 2.41 2.982(13) 119.4 . yes
C35 H35A O7 0.97 2.65 3.597(15) 164.2 3_666 yes
C26 H26A O1 0.97 2.58 3.344(13) 135.7 2_645 yes
C8 H8 O2 0.93 2.38 2.954(13) 120.1 . yes
C5 H5 O1 0.93 2.37 2.946(13) 120.3 . yes
N20 H20B N7 0.89 2.38 3.263(11) 173.9 . yes
N20 H20A O10A 0.89 2.50 3.25(2) 141.3 3_665 yes
N19 H19A N8 0.89 2.29 3.166(11) 168.3 1_565 yes
N18 H18B N8 0.89 2.29 3.163(11) 166.4 1_565 yes
N18 H18A O12 0.89 2.50 3.118(13) 127.1 3_665 yes
N17 H17B O10 0.89 2.63 3.41(4) 147.7 3_665 yes
N17 H17B O9 0.89 2.47 3.14(2) 132.7 3_665 yes
N17 H17A N7 0.89 2.31 3.197(11) 178.7 . yes
N16 H16A O5A 0.89 2.50 2.967(19) 113.7 4_565 yes
N16 H16A O3 0.89 2.65 3.308(10) 131.8 2_655 yes
N15 H15B O7 0.89 2.63 3.400(17) 144.7 4_565 yes
N15 H15A O13 0.89 2.11 2.988(12) 167.8 2_645 yes
N14 H14B O13 0.89 2.47 3.339(12) 166.1 2_645 yes
N14 H14A O8 0.89 2.38 3.11(3) 139.6 4_565 yes
N13 H13B O5A 0.89 2.41 3.000(19) 124.1 4_565 yes
N13 H13B O4 0.89 2.48 3.168(10) 135.0 2_755 yes
O14 H214 O5A 0.85 2.32 3.10(2) 152.5 3_656 yes
O14 H214 O4 0.85 2.53 2.939(12) 110.2 1_455 yes
O14 H114 O3 0.85 2.14 2.913(12) 150.9 . yes
O13 H213 O2 0.85 2.23 2.828(10) 127.7 1_455 yes
O13 H113 O1 0.85 2.20 2.964(10) 149.5 . yes
C52 H52 O6 0.93 2.55 3.331(15) 141.9 1_554 yes
C52 H52 O5 0.93 2.50 3.303(19) 144.3 1_554 yes
C51 H51 O6 0.93 2.60 3.360(17) 138.8 1_554 yes
C51 H51 O5 0.93 2.54 3.37(2) 148.9 1_554 yes
C45 H45 O3 0.93 2.35 2.918(12) 118.7 . yes
C42 H42 O4 0.93 2.41 2.982(13) 119.4 . yes
C35 H35A O7 0.97 2.65 3.597(15) 164.2 3_666 yes
C26 H26A O1 0.97 2.58 3.344(13) 135.7 2_645 yes
C8 H8 O2 0.93 2.38 2.954(13) 120.1 . yes
C5 H5 O1 0.93 2.37 2.946(13) 120.3 . yes
N20 H20B N7 0.89 2.38 3.263(11) 173.9 . yes
N20 H20A O10A 0.89 2.50 3.25(2) 141.3 3_665 yes
N19 H19A N8 0.89 2.29 3.166(11) 168.3 1_565 yes
N18 H18B N8 0.89 2.29 3.163(11) 166.4 1_565 yes
N18 H18A O12 0.89 2.50 3.118(13) 127.1 3_665 yes
N17 H17B O9 0.89 2.47 3.14(2) 132.7 3_665 yes
N17 H17A N7 0.89 2.31 3.197(11) 178.7 . yes
N16 H16A O5A 0.89 2.50 2.967(19) 113.7 4_565 yes
N16 H16A O3 0.89 2.65 3.308(10) 131.8 2_655 yes
N15 H15B O7 0.89 2.63 3.400(17) 144.7 4_565 yes
N15 H15A O13 0.89 2.11 2.988(12) 167.8 2_645 yes
N14 H14B O13 0.89 2.47 3.339(12) 166.1 2_645 yes
N14 H14A O8 0.89 2.38 3.11(3) 139.6 4_565 yes
N13 H13B O5A 0.89 2.41 3.000(19) 124.1 4_565 yes
N13 H13B O4 0.89 2.48 3.168(10) 135.0 2_755 yes
O14 H214 O5A 0.85 2.32 3.10(2) 152.5 3_656 yes
O14 H214 O4 0.85 2.53 2.939(12) 110.2 1_455 yes
O14 H114 O3 0.85 2.14 2.913(12) 150.9 . yes
O13 H213 O2 0.85 2.23 2.828(10) 127.7 1_455 yes
O13 H113 O1 0.85 2.20 2.964(10) 149.5 . yes
O13 H113 O1 0.85 2.20 2.964(10) 149.5 . yes
O13 H213 O2 0.85 2.23 2.828(10) 127.7 1_455 yes
O14 H114 O3 0.85 2.14 2.913(12) 150.9 . yes
O14 H214 O4 0.85 2.53 2.939(12) 110.2 1_455 yes
O14 H214 O5A 0.85 2.32 3.10(2) 152.5 3_656 yes
N13 H13B O4 0.89 2.48 3.168(10) 135.0 2_755 yes
N13 H13B O5A 0.89 2.41 3.000(19) 124.1 4_565 yes
N14 H14A O8 0.89 2.38 3.11(3) 139.6 4_565 yes
N14 H14B O13 0.89 2.47 3.339(12) 166.1 2_645 yes
N15 H15A O13 0.89 2.11 2.988(12) 167.8 2_645 yes
N15 H15B O7 0.89 2.63 3.400(17) 144.7 4_565 yes
N16 H16A O3 0.89 2.65 3.308(10) 131.8 2_655 yes
N16 H16A O5A 0.89 2.50 2.967(19) 113.7 4_565 yes
N17 H17A N7 0.89 2.31 3.197(11) 178.7 . yes
N17 H17B O9 0.89 2.47 3.14(2) 132.7 3_665 yes
N18 H18A O12 0.89 2.50 3.118(13) 127.1 3_665 yes
N18 H18B N8 0.89 2.29 3.163(11) 166.4 1_565 yes
N19 H19A N8 0.89 2.29 3.166(11) 168.3 1_565 yes
N20 H20A O10A 0.89 2.50 3.25(2) 141.3 3_665 yes
N20 H20B N7 0.89 2.38 3.263(11) 173.9 . yes
C5 H5 O1 0.93 2.37 2.946(13) 120.3 . yes
C8 H8 O2 0.93 2.38 2.954(13) 120.1 . yes
C26 H26A O1 0.97 2.58 3.344(13) 135.7 2_645 yes
C35 H35A O7 0.97 2.65 3.597(15) 164.2 3_666 yes
C42 H42 O4 0.93 2.41 2.982(13) 119.4 . yes
C45 H45 O3 0.93 2.35 2.918(12) 118.7 . yes
C51 H51 O5 0.93 2.54 3.37(2) 148.9 1_554 yes
C51 H51 O6 0.93 2.60 3.360(17) 138.8 1_554 yes
C52 H52 O5 0.93 2.50 3.303(19) 144.3 1_554 yes
C52 H52 O6 0.93 2.55 3.331(15) 141.9 1_554 yes
O13 H113 O1 0.85 2.20 2.964(10) 149.5 . yes
O13 H213 O2 0.85 2.23 2.828(10) 127.7 1_455 yes
O14 H114 O3 0.85 2.14 2.913(12) 150.9 . yes
O14 H214 O4 0.85 2.53 2.939(12) 110.2 1_455 yes
O14 H214 O5A 0.85 2.32 3.10(2) 152.5 3_656 yes
N13 H13B O4 0.89 2.48 3.168(10) 135.0 2_755 yes
N13 H13B O5A 0.89 2.41 3.000(19) 124.1 4_565 yes
N14 H14A O8 0.89 2.38 3.11(3) 139.6 4_565 yes
N14 H14B O13 0.89 2.47 3.339(12) 166.1 2_645 yes
N15 H15A O13 0.89 2.11 2.988(12) 167.8 2_645 yes
N15 H15B O7 0.89 2.63 3.400(17) 144.7 4_565 yes
N16 H16A O3 0.89 2.65 3.308(10) 131.8 2_655 yes
N16 H16A O5A 0.89 2.50 2.967(19) 113.7 4_565 yes
N17 H17A N7 0.89 2.31 3.197(11) 178.7 . yes
N17 H17B O9 0.89 2.47 3.14(2) 132.7 3_665 yes
N17 H17B O10 0.89 2.63 3.41(4) 147.7 3_665 yes
N18 H18A O12 0.89 2.50 3.118(13) 127.1 3_665 yes
N18 H18B N8 0.89 2.29 3.163(11) 166.4 1_565 yes
N19 H19A N8 0.89 2.29 3.166(11) 168.3 1_565 yes
N20 H20A O10A 0.89 2.50 3.25(2) 141.3 3_665 yes
N20 H20B N7 0.89 2.38 3.263(11) 173.9 . yes
C5 H5 O1 0.93 2.37 2.946(13) 120.3 . yes
C8 H8 O2 0.93 2.38 2.954(13) 120.1 . yes
C26 H26A O1 0.97 2.58 3.344(13) 135.7 2_645 yes
C35 H35A O7 0.97 2.65 3.597(15) 164.2 3_666 yes
C42 H42 O4 0.93 2.41 2.982(13) 119.4 . yes
C45 H45 O3 0.93 2.35 2.918(12) 118.7 . yes
C51 H51 O5 0.93 2.54 3.37(2) 148.9 1_554 yes
C51 H51 O6 0.93 2.60 3.360(17) 138.8 1_554 yes
C52 H52 O5 0.93 2.50 3.303(19) 144.3 1_554 yes
C52 H52 O6 0.93 2.55 3.331(15) 141.9 1_554 yes
O13 H113 O1 0.85 2.20 2.964(10) 149.5 . yes
O13 H213 O2 0.85 2.23 2.828(10) 127.7 1_455 yes
O14 H114 O3 0.85 2.14 2.913(12) 150.9 . yes
O14 H214 O4 0.85 2.53 2.939(12) 110.2 1_455 yes
O14 H214 O5A 0.85 2.32 3.10(2) 152.5 3_656 yes
N13 H13B O4 0.89 2.48 3.168(10) 135.0 2_755 yes
N13 H13B O5A 0.89 2.41 3.000(19) 124.1 4_565 yes
N14 H14A O8 0.89 2.38 3.11(3) 139.6 4_565 yes
N14 H14B O13 0.89 2.47 3.339(12) 166.1 2_645 yes
N15 H15A O13 0.89 2.11 2.988(12) 167.8 2_645 yes
N15 H15B O7 0.89 2.63 3.400(17) 144.7 4_565 yes
N16 H16A O3 0.89 2.65 3.308(10) 131.8 2_655 yes
N16 H16A O5A 0.89 2.50 2.967(19) 113.7 4_565 yes
N17 H17A N7 0.89 2.31 3.197(11) 178.7 . yes
N17 H17B O9 0.89 2.47 3.14(2) 132.7 3_665 yes
N17 H17B O10 0.89 2.63 3.41(4) 147.7 3_665 yes
N18 H18A O12 0.89 2.50 3.118(13) 127.1 3_665 yes
N18 H18B N8 0.89 2.29 3.163(11) 166.4 1_565 yes
N19 H19A N8 0.89 2.29 3.166(11) 168.3 1_565 yes
N20 H20A O10A 0.89 2.50 3.25(2) 141.3 3_665 yes
N20 H20B N7 0.89 2.38 3.263(11) 173.9 . yes
C5 H5 O1 0.93 2.37 2.946(13) 120.3 . yes
C8 H8 O2 0.93 2.38 2.954(13) 120.1 . yes
C26 H26A O1 0.97 2.58 3.344(13) 135.7 2_645 yes
C35 H35A O7 0.97 2.65 3.597(15) 164.2 3_666 yes
C42 H42 O4 0.93 2.41 2.982(13) 119.4 . yes
C45 H45 O3 0.93 2.35 2.918(12) 118.7 . yes
C51 H51 O5 0.93 2.54 3.37(2) 148.9 1_554 yes
C51 H51 O6 0.93 2.60 3.360(17) 138.8 1_554 yes
C52 H52 O5 0.93 2.50 3.303(19) 144.3 1_554 yes
C52 H52 O6 0.93 2.55 3.331(15) 141.9 1_554 yes

_refine_diff_density_max         1.336
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.122

