# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_mo_20111223B_0m
_database_code_depnum_ccdc_archive 'CCDC 1973619'
loop_
_audit_author_name
_audit_author_address
'Zhao-Xi Wang'
;Shanghai University
China
;
_audit_update_record             
;
2019-12-23 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H28 Cu Gd N9 O7'
_chemical_formula_sum            'C28 H28 Cu Gd N9 O7'
_chemical_formula_weight         823.38

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   9.8268(7)
_cell_length_b                   15.4881(11)
_cell_length_c                   10.5137(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.4330(10)
_cell_angle_gamma                90
_cell_volume                     1568.42(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9519
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      28.34

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    2.834
_shelx_estimated_absorpt_T_min   0.455
_shelx_estimated_absorpt_T_max   0.588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9134
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.374
_diffrn_reflns_theta_max         25.199
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_point_group_measured_fraction_full 0.803
_reflns_number_total             4557
_reflns_number_gt                4485
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.565
_reflns_Friedel_fraction_max     0.606
_reflns_Friedel_fraction_full    0.604

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

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0614P)²+0.7106P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1596 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4557
_refine_ls_number_parameters     408
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0843
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6612(9) 0.6564(8) 1.0233(10) 0.062(3) Uani 1 1 d . . . . .
H1A H 0.7233 0.6811 0.9733 0.093 Uiso 1 1 calc R U . . .
H1B H 0.6665 0.5946 1.0200 0.093 Uiso 1 1 calc R U . . .
H1C H 0.6871 0.6754 1.1117 0.093 Uiso 1 1 calc R U . . .
C2 C 0.4654(9) 0.6655(5) 0.8409(8) 0.0432(18) Uani 1 1 d . . . . .
C3 C 0.5336(11) 0.6173(7) 0.7606(9) 0.055(2) Uani 1 1 d . . . . .
H3 H 0.6203 0.5931 0.7924 0.066 Uiso 1 1 calc R U . . .
C4 C 0.4696(12) 0.6065(7) 0.6342(9) 0.062(3) Uani 1 1 d . . . . .
H4 H 0.5145 0.5750 0.5794 0.075 Uiso 1 1 calc R U . . .
C5 C 0.3380(12) 0.6414(9) 0.5841(9) 0.063(3) Uani 1 1 d . . . . .
H5 H 0.2952 0.6323 0.4980 0.076 Uiso 1 1 calc R U . . .
C6 C 0.2720(10) 0.6908(6) 0.6676(8) 0.0457(19) Uani 1 1 d . . . . .
C7 C 0.3368(8) 0.7014(5) 0.7972(7) 0.0350(15) Uani 1 1 d . . . . .
C8 C 0.1383(9) 0.7272(7) 0.6116(7) 0.049(2) Uani 1 1 d . . . . .
H8 H 0.1009 0.7092 0.5276 0.059 Uiso 1 1 calc R U . . .
C9 C -0.0747(10) 0.8088(7) 0.5769(8) 0.056(2) Uani 1 1 d . . . . .
C10 C -0.1471(11) 0.7376(14) 0.4972(9) 0.081(3) Uani 1 1 d . . . . .
H10A H -0.1686 0.6927 0.5530 0.122 Uiso 1 1 calc R U . . .
H10B H -0.0881 0.7149 0.4425 0.122 Uiso 1 1 calc R U . . .
H10C H -0.2314 0.7589 0.4444 0.122 Uiso 1 1 calc R U . . .
C11 C -0.0399(13) 0.8867(9) 0.4922(10) 0.070(3) Uani 1 1 d . . . . .
H11A H 0.0458 0.8762 0.4622 0.084 Uiso 1 1 calc R U . . .
H11B H -0.1141 0.8958 0.4176 0.084 Uiso 1 1 calc R U . . .
C12 C -0.0251(11) 0.9642(8) 0.5827(11) 0.068(3) Uani 1 1 d . . . . .
H12A H 0.0722 0.9780 0.6129 0.082 Uiso 1 1 calc R U . . .
H12B H -0.0709 1.0141 0.5374 0.082 Uiso 1 1 calc R U . . .
C13 C -0.0915(12) 0.9411(8) 0.6964(10) 0.061(3) Uani 1 1 d . . . . .
H13 H -0.1605 0.9851 0.7058 0.073 Uiso 1 1 calc R U . . .
C14 C -0.1632(10) 0.8545(10) 0.6670(9) 0.066(3) Uani 1 1 d . . . . .
C15 C -0.3098(12) 0.8736(11) 0.5904(14) 0.090(4) Uani 1 1 d . . . . .
H15A H -0.3534 0.9156 0.6363 0.135 Uiso 1 1 calc R U . . .
H15B H -0.3636 0.8214 0.5806 0.135 Uiso 1 1 calc R U . . .
H15C H -0.3042 0.8958 0.5063 0.135 Uiso 1 1 calc R U . . .
C16 C -0.1820(12) 0.7995(9) 0.7785(12) 0.072(3) Uani 1 1 d . . . . .
H16A H -0.2406 0.8288 0.8276 0.108 Uiso 1 1 calc R U . . .
H16B H -0.0932 0.7884 0.8332 0.108 Uiso 1 1 calc R U . . .
H16C H -0.2242 0.7458 0.7467 0.108 Uiso 1 1 calc R U . . .
C17 C 0.0009(9) 0.9858(6) 0.9106(8) 0.0463(19) Uani 1 1 d . . . . .
H17 H -0.0660 1.0286 0.8891 0.056 Uiso 1 1 calc R U . . .
C18 C 0.0761(8) 0.9860(6) 1.0401(8) 0.0425(18) Uani 1 1 d . . . . .
C19 C 0.0387(11) 1.0471(7) 1.1257(11) 0.060(2) Uani 1 1 d . . . . .
H19 H -0.0250 1.0899 1.0927 0.072 Uiso 1 1 calc R U . . .
C20 C 0.0939(13) 1.0457(8) 1.2582(12) 0.065(3) Uani 1 1 d . . . . .
H20 H 0.0679 1.0870 1.3130 0.078 Uiso 1 1 calc R U . . .
C21 C 0.1873(9) 0.9825(6) 1.3063(8) 0.0465(19) Uani 1 1 d . . . . .
H21 H 0.2248 0.9817 1.3948 0.056 Uiso 1 1 calc R U . . .
C22 C 0.2272(9) 0.9207(5) 1.2287(8) 0.0403(17) Uani 1 1 d . . . . .
C23 C 0.1733(8) 0.9226(5) 1.0922(7) 0.0350(15) Uani 1 1 d . . . . .
C24 C 0.3700(14) 0.8468(9) 1.3977(9) 0.073(3) Uani 1 1 d . . . . .
H24A H 0.3013 0.8602 1.4480 0.109 Uiso 1 1 calc R U . . .
H24B H 0.4457 0.8868 1.4183 0.109 Uiso 1 1 calc R U . . .
H24C H 0.4038 0.7892 1.4175 0.109 Uiso 1 1 calc R U . . .
C25 C 0.5577(9) 0.6078(6) 1.3132(8) 0.0463(19) Uani 1 1 d . . . . .
C26 C 0.6457(10) 0.4739(6) 1.2955(8) 0.048(2) Uani 1 1 d . . . . .
C27 C 0.3185(11) 0.5146(7) 1.0084(12) 0.059(2) Uani 1 1 d . U . . .
C28 C 0.3950(11) 0.3927(7) 0.9206(11) 0.060(2) Uani 1 1 d . U . . .
Cu1 Cu 0.14959(9) 0.84043(6) 0.83117(8) 0.0354(2) Uani 1 1 d . . . . .
Gd1 Gd 0.34310(3) 0.73825(3) 1.10367(2) 0.03130(12) Uani 1 1 d . . . . .
N1 N 0.0637(7) 0.7807(5) 0.6604(6) 0.0435(15) Uani 1 1 d . . . . .
N2 N 0.0140(7) 0.9344(5) 0.8211(7) 0.0482(17) Uani 1 1 d . . . . .
N3 N 0.5150(8) 0.6744(5) 1.2772(7) 0.0486(17) Uani 1 1 d . . . . .
N4 N 0.6031(9) 0.5354(6) 1.3629(7) 0.057 Uani 1 1 d . . . . .
N5 N 0.6852(9) 0.4155(6) 1.2472(8) 0.060(2) Uani 1 1 d . . . . .
N6 N 0.3145(8) 0.5820(5) 1.0516(8) 0.0509(17) Uani 1 1 d . U . . .
N7 N 0.2982(10) 0.4425(7) 0.9488(9) 0.075 Uani 1 1 d . U . . .
N8 N 0.4702(9) 0.3451(6) 0.8901(8) 0.0544(19) Uani 1 1 d . U . . .
N9 N 0.0908(8) 0.6882(6) 1.1978(8) 0.0531(19) Uani 1 1 d . . . . .
O1 O 0.5212(6) 0.6837(4) 0.9704(5) 0.0438(13) Uani 1 1 d . . . . .
O2 O 0.2738(4) 0.7430(5) 0.8811(4) 0.0361(10) Uani 1 1 d . . . . .
O3 O 0.2140(6) 0.8617(4) 1.0188(5) 0.0423(13) Uani 1 1 d . . . . .
O4 O 0.3106(7) 0.8526(4) 1.2653(5) 0.0505(14) Uani 1 1 d . . . . .
O5 O 0.2108(8) 0.6814(6) 1.2680(6) 0.0613(18) Uani 1 1 d . . . . .
O6 O -0.0145(9) 0.6698(8) 1.2383(10) 0.091(3) Uani 1 1 d . . . . .
O7 O 0.0871(7) 0.7139(5) 1.0826(7) 0.0614(19) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.441(11) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.375(12) . ?
C2 O1 1.392(11) . ?
C2 C3 1.393(11) . ?
C3 C4 1.363(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.405(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.415(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.394(11) . ?
C6 C8 1.444(13) . ?
C7 O2 1.340(8) . ?
C8 N1 1.279(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.480(19) . ?
C9 N1 1.529(12) . ?
C9 C11 1.577(15) . ?
C9 C14 1.575(16) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.520(18) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.514(16) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N2 1.505(12) . ?
C13 C14 1.519(19) . ?
C13 H13 0.9800 . ?
C14 C16 1.490(16) . ?
C14 C15 1.533(13) . ?
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 N2 1.258(12) . ?
C17 C18 1.415(12) . ?
C17 H17 0.9300 . ?
C18 C23 1.403(11) . ?
C18 C19 1.404(13) . ?
C19 C20 1.392(17) . ?
C19 H19 0.9300 . ?
C20 C21 1.368(16) . ?
C20 H20 0.9300 . ?
C21 C22 1.366(11) . ?
C21 H21 0.9300 . ?
C22 O4 1.343(11) . ?
C22 C23 1.428(11) . ?
C23 O3 1.330(9) . ?
C24 O4 1.402(11) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N3 1.149(12) . ?
C25 N4 1.280(12) . ?
C26 N5 1.142(13) . ?
C26 N4 1.304(12) . ?
C27 N6 1.142(13) . ?
C27 N7 1.277(15) . ?
C28 N8 1.135(13) . ?
C28 N7 1.304(14) . ?
Cu1 O2 1.946(7) . ?
Cu1 N2 1.962(7) . ?
Cu1 O3 1.976(5) . ?
Cu1 N1 2.047(7) . ?
Cu1 N5 2.280(8) 2_657 ?
Cu1 Gd1 3.4884(9) . ?
Gd1 O2 2.305(4) . ?
Gd1 O3 2.369(6) . ?
Gd1 N3 2.436(7) . ?
Gd1 N8 2.461(8) 2_657 ?
Gd1 N6 2.485(8) . ?
Gd1 O7 2.510(7) . ?
Gd1 O5 2.518(7) . ?
Gd1 O4 2.518(6) . ?
Gd1 O1 2.591(5) . ?
Gd1 N9 2.949(8) . ?
N5 Cu1 2.280(8) 2_647 ?
N8 Gd1 2.461(8) 2_647 ?
N9 O6 1.228(11) . ?
N9 O5 1.265(11) . ?
N9 O7 1.268(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 O1 113.7(6) . . ?
C7 C2 C3 122.4(8) . . ?
O1 C2 C3 123.9(8) . . ?
C4 C3 C2 118.1(9) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 122.1(8) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 118.5(9) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C7 C6 C5 119.6(9) . . ?
C7 C6 C8 123.7(7) . . ?
C5 C6 C8 116.8(8) . . ?
O2 C7 C2 119.3(6) . . ?
O2 C7 C6 121.3(7) . . ?
C2 C7 C6 119.4(7) . . ?
N1 C8 C6 129.6(7) . . ?
N1 C8 H8 115.2 . . ?
C6 C8 H8 115.2 . . ?
C10 C9 N1 112.7(10) . . ?
C10 C9 C11 112.6(9) . . ?
N1 C9 C11 105.9(8) . . ?
C10 C9 C14 114.5(9) . . ?
N1 C9 C14 108.5(7) . . ?
C11 C9 C14 101.7(10) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C9 104.8(8) . . ?
C12 C11 H11A 110.8 . . ?
C9 C11 H11A 110.8 . . ?
C12 C11 H11B 110.8 . . ?
C9 C11 H11B 110.8 . . ?
H11A C11 H11B 108.9 . . ?
C13 C12 C11 107.8(9) . . ?
C13 C12 H12A 110.2 . . ?
C11 C12 H12A 110.2 . . ?
C13 C12 H12B 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
N2 C13 C12 112.0(9) . . ?
N2 C13 C14 109.2(8) . . ?
C12 C13 C14 107.7(10) . . ?
N2 C13 H13 109.3 . . ?
C12 C13 H13 109.3 . . ?
C14 C13 H13 109.3 . . ?
C16 C14 C13 118.0(10) . . ?
C16 C14 C15 105.9(10) . . ?
C13 C14 C15 106.6(11) . . ?
C16 C14 C9 112.7(11) . . ?
C13 C14 C9 103.3(9) . . ?
C15 C14 C9 110.1(9) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 127.6(8) . . ?
N2 C17 H17 116.2 . . ?
C18 C17 H17 116.2 . . ?
C23 C18 C19 117.8(8) . . ?
C23 C18 C17 124.0(8) . . ?
C19 C18 C17 117.7(8) . . ?
C20 C19 C18 122.1(9) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C21 C20 C19 118.8(9) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C22 C21 C20 122.1(9) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
O4 C22 C21 127.6(8) . . ?
O4 C22 C23 112.8(7) . . ?
C21 C22 C23 119.5(8) . . ?
O3 C23 C18 122.0(7) . . ?
O3 C23 C22 118.3(7) . . ?
C18 C23 C22 119.7(7) . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 N4 175.1(9) . . ?
N5 C26 N4 173.4(9) . . ?
N6 C27 N7 168.6(13) . . ?
N8 C28 N7 174.0(12) . . ?
O2 Cu1 N2 166.6(3) . . ?
O2 Cu1 O3 78.5(2) . . ?
N2 Cu1 O3 90.6(3) . . ?
O2 Cu1 N1 90.8(3) . . ?
N2 Cu1 N1 97.5(3) . . ?
O3 Cu1 N1 161.0(3) . . ?
O2 Cu1 N5 92.3(3) . 2_657 ?
N2 Cu1 N5 97.3(3) . 2_657 ?
O3 Cu1 N5 99.5(3) . 2_657 ?
N1 Cu1 N5 96.5(3) . 2_657 ?
O2 Cu1 Gd1 38.37(12) . . ?
N2 Cu1 Gd1 129.4(2) . . ?
O3 Cu1 Gd1 40.63(16) . . ?
N1 Cu1 Gd1 125.3(2) . . ?
N5 Cu1 Gd1 102.5(2) 2_657 . ?
O2 Gd1 O3 64.1(2) . . ?
O2 Gd1 N3 142.6(2) . . ?
O3 Gd1 N3 148.2(2) . . ?
O2 Gd1 N8 94.3(2) . 2_657 ?
O3 Gd1 N8 79.0(3) . 2_657 ?
N3 Gd1 N8 81.4(3) . 2_657 ?
O2 Gd1 N6 79.0(3) . . ?
O3 Gd1 N6 132.4(3) . . ?
N3 Gd1 N6 78.5(3) . . ?
N8 Gd1 N6 135.4(3) 2_657 . ?
O2 Gd1 O7 80.0(2) . . ?
O3 Gd1 O7 68.6(2) . . ?
N3 Gd1 O7 122.6(2) . . ?
N8 Gd1 O7 146.3(3) 2_657 . ?
N6 Gd1 O7 76.5(2) . . ?
O2 Gd1 O5 128.2(2) . . ?
O3 Gd1 O5 103.3(2) . . ?
N3 Gd1 O5 73.7(3) . . ?
N8 Gd1 O5 134.4(3) 2_657 . ?
N6 Gd1 O5 76.1(3) . . ?
O7 Gd1 O5 50.4(2) . . ?
O2 Gd1 O4 127.7(2) . . ?
O3 Gd1 O4 63.66(19) . . ?
N3 Gd1 O4 86.7(2) . . ?
N8 Gd1 O4 72.7(3) 2_657 . ?
N6 Gd1 O4 144.1(2) . . ?
O7 Gd1 O4 84.6(2) . . ?
O5 Gd1 O4 68.4(3) . . ?
O2 Gd1 O1 63.70(17) . . ?
O3 Gd1 O1 115.35(19) . . ?
N3 Gd1 O1 80.2(2) . . ?
N8 Gd1 O1 69.7(3) 2_657 . ?
N6 Gd1 O1 67.8(2) . . ?
O7 Gd1 O1 132.5(2) . . ?
O5 Gd1 O1 138.9(3) . . ?
O4 Gd1 O1 141.6(2) . . ?
O2 Gd1 N9 104.5(2) . . ?
O3 Gd1 N9 85.1(2) . . ?
N3 Gd1 N9 98.4(3) . . ?
N8 Gd1 N9 147.1(3) 2_657 . ?
N6 Gd1 N9 75.6(2) . . ?
O7 Gd1 N9 25.3(2) . . ?
O5 Gd1 N9 25.2(2) . . ?
O4 Gd1 N9 74.4(2) . . ?
O1 Gd1 N9 143.0(2) . . ?
O2 Gd1 Cu1 31.62(17) . . ?
O3 Gd1 Cu1 32.91(13) . . ?
N3 Gd1 Cu1 169.46(19) . . ?
N8 Gd1 Cu1 89.94(19) 2_657 . ?
N6 Gd1 Cu1 103.98(19) . . ?
O7 Gd1 Cu1 67.80(15) . . ?
O5 Gd1 Cu1 116.79(17) . . ?
O4 Gd1 Cu1 96.52(14) . . ?
O1 Gd1 Cu1 91.17(13) . . ?
N9 Gd1 Cu1 92.14(18) . . ?
C8 N1 C9 118.0(7) . . ?
C8 N1 Cu1 118.4(5) . . ?
C9 N1 Cu1 122.7(6) . . ?
C17 N2 C13 116.9(8) . . ?
C17 N2 Cu1 126.7(6) . . ?
C13 N2 Cu1 116.2(6) . . ?
C25 N3 Gd1 139.9(7) . . ?
C25 N4 C26 122.8(7) . . ?
C26 N5 Cu1 153.3(8) . 2_647 ?
C27 N6 Gd1 165.1(8) . . ?
C27 N7 C28 125.4(10) . . ?
C28 N8 Gd1 162.4(8) . 2_647 ?
O6 N9 O5 122.0(9) . . ?
O6 N9 O7 122.4(9) . . ?
O5 N9 O7 115.5(7) . . ?
O6 N9 Gd1 178.1(8) . . ?
O5 N9 Gd1 58.0(4) . . ?
O7 N9 Gd1 57.6(4) . . ?
C2 O1 C1 118.6(7) . . ?
C2 O1 Gd1 114.7(4) . . ?
C1 O1 Gd1 125.6(5) . . ?
C7 O2 Cu1 122.8(4) . . ?
C7 O2 Gd1 124.9(5) . . ?
Cu1 O2 Gd1 110.0(2) . . ?
C23 O3 Cu1 128.6(5) . . ?
C23 O3 Gd1 123.7(5) . . ?
Cu1 O3 Gd1 106.5(2) . . ?
C22 O4 C24 116.5(7) . . ?
C22 O4 Gd1 120.7(5) . . ?
C24 O4 Gd1 122.7(6) . . ?
N9 O5 Gd1 96.8(5) . . ?
N9 O7 Gd1 97.1(5) . . ?

_refine_diff_density_max         0.875
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.125

_shelxl_version_number           2014-3


_exptl_crystal_preparation       'Magnetic properties,ferroelectricity'
####################################################################### 
# 
# 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_20111031B_0m
_database_code_depnum_ccdc_archive 'CCDC 1973620'
loop_
_audit_author_name
_audit_author_address
'Zhao-Xi Wang'
;Shanghai University
China
;
_audit_update_record             
;
2019-12-23 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H28 Cu Ho N9 O7'
_chemical_formula_sum            'C28 H28 Cu Ho N9 O7'
_chemical_formula_weight         831.06

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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   9.862(3)
_cell_length_b                   15.473(5)
_cell_length_c                   10.493(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.542(4)
_cell_angle_gamma                90
_cell_volume                     1568.8(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      28.19

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_F_000             822
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    3.241
_shelx_estimated_absorpt_T_min   0.443
_shelx_estimated_absorpt_T_max   0.536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_T_max  0.490
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12013
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.108
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_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 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             5741
_reflns_number_gt                5618
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.900
_reflns_Friedel_fraction_max     0.967
_reflns_Friedel_fraction_full    0.967

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²+0.3612P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2607 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5741
_refine_ls_number_parameters     408
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0597
_refine_ls_wR_factor_gt          0.0592
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6614(8) 0.6571(7) 1.0197(8) 0.065(2) Uani 1 1 d . . . . .
H1A H 0.7210 0.6852 0.9707 0.098 Uiso 1 1 calc R U . . .
H1B H 0.6693 0.5956 1.0116 0.098 Uiso 1 1 calc R U . . .
H1C H 0.6879 0.6732 1.1096 0.098 Uiso 1 1 calc R U . . .
C2 C 0.4671(7) 0.6645(4) 0.8403(6) 0.0416(14) Uani 1 1 d . . . . .
C3 C 0.5340(8) 0.6166(5) 0.7603(8) 0.0550(18) Uani 1 1 d . . . . .
H3 H 0.6207 0.5927 0.7921 0.066 Uiso 1 1 calc R U . . .
C4 C 0.4691(10) 0.6050(6) 0.6324(8) 0.065(2) Uani 1 1 d . . . . .
H4 H 0.5125 0.5724 0.5777 0.078 Uiso 1 1 calc R U . . .
C5 C 0.3395(9) 0.6412(6) 0.5836(7) 0.062(2) Uani 1 1 d . . . . .
H5 H 0.2976 0.6331 0.4969 0.074 Uiso 1 1 calc R U . . .
C6 C 0.2724(7) 0.6899(4) 0.6659(6) 0.0437(15) Uani 1 1 d . . . . .
C7 C 0.3364(6) 0.7008(4) 0.7948(6) 0.0361(12) Uani 1 1 d . . . . .
C8 C 0.1377(7) 0.7264(6) 0.6091(6) 0.0480(17) Uani 1 1 d . . . . .
H8 H 0.0999 0.7085 0.5249 0.058 Uiso 1 1 calc R U . . .
C9 C -0.0748(8) 0.8097(6) 0.5753(7) 0.058(2) Uani 1 1 d . . . . .
C10 C -0.1482(8) 0.7370(11) 0.4933(8) 0.083(2) Uani 1 1 d . . . . .
H10A H -0.1623 0.6898 0.5486 0.124 Uiso 1 1 calc R U . . .
H10B H -0.0930 0.7180 0.4331 0.124 Uiso 1 1 calc R U . . .
H10C H -0.2362 0.7571 0.4462 0.124 Uiso 1 1 calc R U . . .
C11 C -0.0401(11) 0.8878(7) 0.4933(8) 0.072(2) Uani 1 1 d . . . . .
H11A H 0.0453 0.8774 0.4632 0.087 Uiso 1 1 calc R U . . .
H11B H -0.1140 0.8972 0.4183 0.087 Uiso 1 1 calc R U . . .
C12 C -0.0252(9) 0.9640(6) 0.5817(9) 0.072(2) Uani 1 1 d . . . . .
H12A H -0.0715 1.0137 0.5361 0.087 Uiso 1 1 calc R U . . .
H12B H 0.0719 0.9781 0.6110 0.087 Uiso 1 1 calc R U . . .
C13 C -0.0918(10) 0.9412(6) 0.7011(8) 0.060(2) Uani 1 1 d . . . . .
H13 H -0.1599 0.9852 0.7121 0.072 Uiso 1 1 calc R U . . .
C14 C -0.1631(8) 0.8548(7) 0.6668(8) 0.063(2) Uani 1 1 d . . . . .
C15 C -0.3103(10) 0.8734(8) 0.5859(11) 0.091(3) Uani 1 1 d . . . . .
H15A H -0.3604 0.9087 0.6360 0.136 Uiso 1 1 calc R U . . .
H15B H -0.3585 0.8198 0.5644 0.136 Uiso 1 1 calc R U . . .
H15C H -0.3028 0.9033 0.5074 0.136 Uiso 1 1 calc R U . . .
C16 C -0.1805(9) 0.7975(7) 0.7790(9) 0.071(2) Uani 1 1 d . . . . .
H16A H -0.2300 0.8283 0.8347 0.107 Uiso 1 1 calc R U . . .
H16B H -0.0912 0.7810 0.8275 0.107 Uiso 1 1 calc R U . . .
H16C H -0.2316 0.7467 0.7460 0.107 Uiso 1 1 calc R U . . .
C17 C -0.0011(8) 0.9840(5) 0.9122(7) 0.0502(16) Uani 1 1 d . . . . .
H17 H -0.0706 1.0254 0.8924 0.060 Uiso 1 1 calc R U . . .
C18 C 0.0774(7) 0.9847(4) 1.0428(7) 0.0439(15) Uani 1 1 d . . . . .
C19 C 0.0403(9) 1.0455(5) 1.1282(9) 0.060(2) Uani 1 1 d . . . . .
H19 H -0.0240 1.0880 1.0952 0.072 Uiso 1 1 calc R U . . .
C20 C 0.0953(10) 1.0447(6) 1.2581(9) 0.064(2) Uani 1 1 d . . . . .
H20 H 0.0689 1.0861 1.3125 0.076 Uiso 1 1 calc R U . . .
C21 C 0.1916(8) 0.9809(4) 1.3090(7) 0.0498(16) Uani 1 1 d . . . . .
H21 H 0.2306 0.9802 1.3973 0.060 Uiso 1 1 calc R U . . .
C22 C 0.2282(7) 0.9193(4) 1.2272(6) 0.0407(13) Uani 1 1 d . . . . .
C23 C 0.1741(6) 0.9214(4) 1.0916(6) 0.0374(13) Uani 1 1 d . . . . .
C24 C 0.3776(10) 0.8448(6) 1.4000(7) 0.071(2) Uani 1 1 d . . . . .
H24A H 0.3078 0.8529 1.4508 0.107 Uiso 1 1 calc R U . . .
H24B H 0.4476 0.8884 1.4222 0.107 Uiso 1 1 calc R U . . .
H24C H 0.4188 0.7887 1.4178 0.107 Uiso 1 1 calc R U . . .
C25 C 0.5569(8) 0.6094(5) 1.3086(6) 0.0479(16) Uani 1 1 d . . . . .
C26 C 0.6453(7) 0.4754(5) 1.2941(7) 0.0477(16) Uani 1 1 d . . . . .
C27 C 0.3203(8) 0.5163(5) 1.0084(9) 0.056(2) Uani 1 1 d . . . . .
C28 C 0.4000(8) 0.3929(5) 0.9260(9) 0.0591(19) Uani 1 1 d . . . . .
Cu1 Cu 0.14991(7) 0.83991(5) 0.83068(7) 0.03615(17) Uani 1 1 d . . . . .
Ho1 Ho 0.34293(2) 0.73839(2) 1.10009(2) 0.03151(8) Uani 1 1 d . . . . .
N1 N 0.0633(6) 0.7806(4) 0.6602(5) 0.0436(12) Uani 1 1 d . . . . .
N2 N 0.0132(6) 0.9333(4) 0.8198(6) 0.0461(13) Uani 1 1 d . . . . .
N3 N 0.5135(6) 0.6767(4) 1.2711(5) 0.0484(14) Uani 1 1 d . . . . .
N4 N 0.6046(7) 0.5382(4) 1.3611(6) 0.057 Uani 1 1 d . . . . .
N5 N 0.6863(7) 0.4169(4) 1.2489(7) 0.0611(16) Uani 1 1 d . . . . .
N6 N 0.3154(6) 0.5830(4) 1.0498(6) 0.0499(13) Uani 1 1 d . . . . .
N7 N 0.3034(8) 0.4389(6) 0.9614(7) 0.075 Uani 1 1 d . . . . .
N8 N 0.4742(7) 0.3445(4) 0.8977(7) 0.0564(15) Uani 1 1 d . . . . .
N9 N 0.0949(7) 0.6877(4) 1.1953(6) 0.0543(15) Uani 1 1 d . . . . .
O1 O 0.5220(4) 0.6827(3) 0.9712(4) 0.0428(10) Uani 1 1 d . . . . .
O2 O 0.2750(4) 0.7429(4) 0.8801(3) 0.0368(8) Uani 1 1 d . . . . .
O3 O 0.2161(5) 0.8610(3) 1.0180(4) 0.0398(10) Uani 1 1 d . . . . .
O4 O 0.3163(5) 0.8511(3) 1.2648(4) 0.0483(11) Uani 1 1 d . . . . .
O5 O 0.2145(6) 0.6818(4) 1.2631(5) 0.0631(15) Uani 1 1 d . . . . .
O6 O -0.0101(7) 0.6699(5) 1.2343(8) 0.091(2) Uani 1 1 d . . . . .
O7 O 0.0912(5) 0.7132(3) 1.0797(5) 0.0603(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.423(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.382(9) . ?
C2 O1 1.400(8) . ?
C2 C7 1.400(9) . ?
C3 C4 1.378(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.407(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(9) . ?
C6 C8 1.456(10) . ?
C7 O2 1.345(7) . ?
C8 N1 1.298(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.510(14) . ?
C9 N1 1.538(9) . ?
C9 C11 1.560(13) . ?
C9 C14 1.582(12) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.489(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.567(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N2 1.457(10) . ?
C13 C14 1.519(14) . ?
C13 H13 0.9800 . ?
C14 C16 1.511(12) . ?
C14 C15 1.555(11) . ?
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 N2 1.276(9) . ?
C17 C18 1.433(10) . ?
C17 H17 0.9300 . ?
C18 C23 1.391(9) . ?
C18 C19 1.398(10) . ?
C19 C20 1.363(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.399(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(9) . ?
C21 H21 0.9300 . ?
C22 O4 1.373(8) . ?
C22 C23 1.417(9) . ?
C23 O3 1.330(7) . ?
C24 O4 1.430(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N3 1.163(9) . ?
C25 N4 1.279(9) . ?
C26 N5 1.134(9) . ?
C26 N4 1.308(10) . ?
C27 N6 1.124(9) . ?
C27 N7 1.294(11) . ?
C28 N8 1.127(10) . ?
C28 N7 1.302(10) . ?
Cu1 O2 1.946(5) . ?
Cu1 N2 1.964(5) . ?
Cu1 O3 1.970(4) . ?
Cu1 N1 2.040(5) . ?
Cu1 N5 2.295(6) 2_657 ?
Cu1 Ho1 3.4538(10) . ?
Ho1 O2 2.272(3) . ?
Ho1 O3 2.340(4) . ?
Ho1 N3 2.399(5) . ?
Ho1 N8 2.436(6) 2_657 ?
Ho1 N6 2.465(6) . ?
Ho1 O7 2.479(5) . ?
Ho1 O5 2.483(5) . ?
Ho1 O4 2.506(4) . ?
Ho1 O1 2.578(4) . ?
Ho1 N9 2.929(6) . ?
N5 Cu1 2.295(6) 2_647 ?
N8 Ho1 2.436(6) 2_647 ?
N9 O6 1.219(9) . ?
N9 O5 1.253(9) . ?
N9 O7 1.269(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O1 124.4(6) . . ?
C3 C2 C7 121.8(6) . . ?
O1 C2 C7 113.7(5) . . ?
C4 C3 C2 118.5(7) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 121.2(7) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 119.9(7) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 119.1(6) . . ?
C7 C6 C8 123.5(6) . . ?
C5 C6 C8 117.4(6) . . ?
O2 C7 C6 122.1(6) . . ?
O2 C7 C2 118.3(5) . . ?
C6 C7 C2 119.5(6) . . ?
N1 C8 C6 128.8(6) . . ?
N1 C8 H8 115.6 . . ?
C6 C8 H8 115.6 . . ?
C10 C9 N1 112.3(8) . . ?
C10 C9 C11 113.3(8) . . ?
N1 C9 C11 106.3(6) . . ?
C10 C9 C14 114.5(7) . . ?
N1 C9 C14 108.0(5) . . ?
C11 C9 C14 101.6(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C9 106.0(7) . . ?
C12 C11 H11A 110.5 . . ?
C9 C11 H11A 110.5 . . ?
C12 C11 H11B 110.5 . . ?
C9 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
C11 C12 C13 108.3(7) . . ?
C11 C12 H12A 110.0 . . ?
C13 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
C13 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
N2 C13 C14 110.2(7) . . ?
N2 C13 C12 111.3(7) . . ?
C14 C13 C12 104.9(7) . . ?
N2 C13 H13 110.1 . . ?
C14 C13 H13 110.1 . . ?
C12 C13 H13 110.1 . . ?
C16 C14 C13 116.8(7) . . ?
C16 C14 C15 107.1(8) . . ?
C13 C14 C15 107.7(8) . . ?
C16 C14 C9 112.1(8) . . ?
C13 C14 C9 104.3(7) . . ?
C15 C14 C9 108.5(7) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 127.6(6) . . ?
N2 C17 H17 116.2 . . ?
C18 C17 H17 116.2 . . ?
C23 C18 C19 119.1(7) . . ?
C23 C18 C17 123.1(6) . . ?
C19 C18 C17 117.2(7) . . ?
C20 C19 C18 122.1(8) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C21 119.5(7) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 119.5(7) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
O4 C22 C21 125.6(6) . . ?
O4 C22 C23 113.3(5) . . ?
C21 C22 C23 121.1(6) . . ?
O3 C23 C18 123.4(6) . . ?
O3 C23 C22 118.0(5) . . ?
C18 C23 C22 118.6(6) . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 N4 174.4(7) . . ?
N5 C26 N4 172.4(8) . . ?
N6 C27 N7 170.0(8) . . ?
N8 C28 N7 171.6(9) . . ?
O2 Cu1 N2 166.9(2) . . ?
O2 Cu1 O3 78.23(16) . . ?
N2 Cu1 O3 91.3(2) . . ?
O2 Cu1 N1 91.1(2) . . ?
N2 Cu1 N1 96.8(2) . . ?
O3 Cu1 N1 161.2(2) . . ?
O2 Cu1 N5 92.4(2) . 2_657 ?
N2 Cu1 N5 97.0(3) . 2_657 ?
O3 Cu1 N5 99.2(2) . 2_657 ?
N1 Cu1 N5 96.7(2) . 2_657 ?
O2 Cu1 Ho1 38.27(10) . . ?
N2 Cu1 Ho1 129.91(17) . . ?
O3 Cu1 Ho1 40.59(12) . . ?
N1 Cu1 Ho1 125.36(17) . . ?
N5 Cu1 Ho1 102.77(18) 2_657 . ?
O2 Ho1 O3 64.78(16) . . ?
O2 Ho1 N3 142.38(19) . . ?
O3 Ho1 N3 147.30(19) . . ?
O2 Ho1 N8 93.2(2) . 2_657 ?
O3 Ho1 N8 78.3(2) . 2_657 ?
N3 Ho1 N8 81.6(2) . 2_657 ?
O2 Ho1 N6 79.3(2) . . ?
O3 Ho1 N6 133.2(2) . . ?
N3 Ho1 N6 78.6(2) . . ?
N8 Ho1 N6 135.2(2) 2_657 . ?
O2 Ho1 O7 80.25(16) . . ?
O3 Ho1 O7 69.14(17) . . ?
N3 Ho1 O7 122.82(19) . . ?
N8 Ho1 O7 146.5(2) 2_657 . ?
N6 Ho1 O7 76.25(19) . . ?
O2 Ho1 O5 128.57(17) . . ?
O3 Ho1 O5 103.36(19) . . ?
N3 Ho1 O5 73.9(2) . . ?
N8 Ho1 O5 135.2(2) 2_657 . ?
N6 Ho1 O5 75.7(2) . . ?
O7 Ho1 O5 50.51(18) . . ?
O2 Ho1 O4 128.97(18) . . ?
O3 Ho1 O4 64.37(15) . . ?
N3 Ho1 O4 85.18(18) . . ?
N8 Ho1 O4 72.8(2) 2_657 . ?
N6 Ho1 O4 143.55(18) . . ?
O7 Ho1 O4 85.87(18) . . ?
O5 Ho1 O4 68.42(19) . . ?
O2 Ho1 O1 64.60(14) . . ?
O3 Ho1 O1 116.73(15) . . ?
N3 Ho1 O1 78.91(17) . . ?
N8 Ho1 O1 69.3(2) 2_657 . ?
N6 Ho1 O1 67.62(17) . . ?
O7 Ho1 O1 132.93(17) . . ?
O5 Ho1 O1 137.8(2) . . ?
O4 Ho1 O1 140.52(16) . . ?
O2 Ho1 N9 104.96(17) . . ?
O3 Ho1 N9 85.51(18) . . ?
N3 Ho1 N9 98.4(2) . . ?
N8 Ho1 N9 147.7(2) 2_657 . ?
N6 Ho1 N9 75.39(18) . . ?
O7 Ho1 N9 25.45(18) . . ?
O5 Ho1 N9 25.09(18) . . ?
O4 Ho1 N9 75.02(17) . . ?
O1 Ho1 N9 142.74(17) . . ?
O2 Ho1 Cu1 32.05(14) . . ?
O3 Ho1 Cu1 33.22(10) . . ?
N3 Ho1 Cu1 169.27(15) . . ?
N8 Ho1 Cu1 89.26(16) 2_657 . ?
N6 Ho1 Cu1 104.44(16) . . ?
O7 Ho1 Cu1 67.83(12) . . ?
O5 Ho1 Cu1 116.80(14) . . ?
O4 Ho1 Cu1 97.54(11) . . ?
O1 Ho1 Cu1 92.64(10) . . ?
N9 Ho1 Cu1 92.29(14) . . ?
C8 N1 C9 117.3(5) . . ?
C8 N1 Cu1 118.7(4) . . ?
C9 N1 Cu1 122.9(5) . . ?
C17 N2 C13 115.5(6) . . ?
C17 N2 Cu1 126.0(5) . . ?
C13 N2 Cu1 118.2(5) . . ?
C25 N3 Ho1 139.9(5) . . ?
C25 N4 C26 122.3(6) . . ?
C26 N5 Cu1 154.5(7) . 2_647 ?
C27 N6 Ho1 165.1(6) . . ?
C27 N7 C28 124.7(7) . . ?
C28 N8 Ho1 164.4(7) . 2_647 ?
O6 N9 O5 124.0(7) . . ?
O6 N9 O7 121.9(7) . . ?
O5 N9 O7 114.1(6) . . ?
O6 N9 Ho1 177.4(6) . . ?
O5 N9 Ho1 57.1(3) . . ?
O7 N9 Ho1 57.1(3) . . ?
C2 O1 C1 116.8(5) . . ?
C2 O1 Ho1 114.3(4) . . ?
C1 O1 Ho1 128.3(4) . . ?
C7 O2 Cu1 122.8(4) . . ?
C7 O2 Ho1 125.5(4) . . ?
Cu1 O2 Ho1 109.7(2) . . ?
C23 O3 Cu1 128.0(4) . . ?
C23 O3 Ho1 124.2(4) . . ?
Cu1 O3 Ho1 106.19(18) . . ?
C22 O4 C24 117.1(5) . . ?
C22 O4 Ho1 119.0(4) . . ?
C24 O4 Ho1 123.7(4) . . ?
N9 O5 Ho1 97.8(4) . . ?
N9 O7 Ho1 97.5(4) . . ?

_refine_diff_density_max         0.798
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.074

_shelxl_version_number           2014-3

