# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_complex_2
_database_code_depnum_ccdc_archive 'CCDC 1586590'
loop_
_audit_author_name
_audit_author_address
'Hui-Sheng Wang'
;Wuhan Institute of Technology
China
;
_audit_update_record             
;
2019-04-16 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H78 Cl2 Cu3 Dy2 N16 O14'
_chemical_formula_weight         1785.86

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'
Cl Cl 0.1484 0.1585 '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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.3998(6)
_cell_length_b                   20.2013(8)
_cell_length_c                   28.1694(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.9270(10)
_cell_angle_gamma                90
_cell_volume                     7055.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8445
_cell_measurement_theta_min      2.8824
_cell_measurement_theta_max      25.3057

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_F_000             3564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    3.127
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5023
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35967
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.893
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             12322
_reflns_number_gt                8476
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0257P)²+23.1059P] 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         12322
_refine_ls_number_parameters     844
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.0982
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.0383(6) 0.0092(4) 0.1521(3) 0.0200(17) Uani 1 1 d . . . . .
C2 C -0.0325(7) 0.0249(4) 0.1127(3) 0.028(2) Uani 1 1 d . . . . .
C3 C 0.0053(8) 0.0287(4) 0.0673(3) 0.035(2) Uani 1 1 d . . . . .
H3 H -0.0434 0.0378 0.0418 0.041 Uiso 1 1 calc R U . . .
C4 C 0.1147(8) 0.0193(5) 0.0581(3) 0.045(3) Uani 1 1 d . . . . .
H4 H 0.1402 0.0218 0.0266 0.054 Uiso 1 1 calc R U . . .
C5 C 0.1830(7) 0.0066(4) 0.0942(3) 0.031(2) Uani 1 1 d . . . . .
H5 H 0.2574 0.0012 0.0878 0.037 Uiso 1 1 calc R U . . .
C6 C 0.1473(7) 0.0011(4) 0.1419(3) 0.028(2) Uani 1 1 d . . . . .
C7 C 0.2276(6) -0.0039(4) 0.1787(3) 0.0252(19) Uani 1 1 d . . . . .
H7 H 0.3009 0.0009 0.1701 0.030 Uiso 1 1 calc R U . . .
C8 C 0.2988(6) -0.0082(4) 0.2571(3) 0.0253(19) Uani 1 1 d . . . . .
H8A H 0.3665 -0.0012 0.2396 0.030 Uiso 1 1 calc R U . . .
H8B H 0.3065 -0.0492 0.2760 0.030 Uiso 1 1 calc R U . . .
C9 C 0.2782(6) 0.0509(4) 0.2900(3) 0.027(2) Uani 1 1 d . . . . .
H9A H 0.3241 0.0884 0.2802 0.032 Uiso 1 1 calc R U . . .
H9B H 0.2020 0.0648 0.2863 0.032 Uiso 1 1 calc R U . . .
C10 C 0.4144(7) 0.0213(5) 0.3520(3) 0.043(2) Uani 1 1 d . . . . .
H10A H 0.4191 -0.0023 0.3827 0.051 Uiso 1 1 calc R U . . .
H10B H 0.4438 -0.0080 0.3272 0.051 Uiso 1 1 calc R U . . .
C11 C 0.4776(8) 0.0811(5) 0.3547(4) 0.050(3) Uani 1 1 d . . . . .
H11A H 0.4894 0.0990 0.3225 0.060 Uiso 1 1 calc R U . . .
H11B H 0.5488 0.0719 0.3697 0.060 Uiso 1 1 calc R U . . .
C12 C 0.4683(7) 0.1730(4) 0.4095(3) 0.037(2) Uani 1 1 d . . . . .
H12 H 0.5446 0.1688 0.4112 0.044 Uiso 1 1 calc R U . . .
C13 C 0.3084(6) 0.2381(4) 0.4346(3) 0.0215(18) Uani 1 1 d . . . . .
C14 C 0.4206(7) 0.2268(4) 0.4358(3) 0.0280(19) Uani 1 1 d . . . . .
C15 C 0.4898(7) 0.2711(4) 0.4596(3) 0.041(2) Uani 1 1 d . . . . .
H15 H 0.5649 0.2621 0.4620 0.049 Uiso 1 1 calc R U . . .
C16 C 0.4487(7) 0.3275(5) 0.4794(3) 0.048(3) Uani 1 1 d . . . . .
H16 H 0.4959 0.3579 0.4948 0.058 Uiso 1 1 calc R U . . .
C17 C 0.3386(7) 0.3408(5) 0.4772(3) 0.042(2) Uani 1 1 d . . . . .
H17 H 0.3113 0.3803 0.4907 0.051 Uiso 1 1 calc R U . . .
C18 C 0.2705(6) 0.2973(4) 0.4556(3) 0.0262(19) Uani 1 1 d . . . . .
C19 C -0.2102(8) 0.0593(5) 0.0900(3) 0.053(3) Uani 1 1 d . . . . .
H19A H -0.1856 0.1032 0.0800 0.080 Uiso 1 1 calc R U . . .
H19B H -0.2830 0.0628 0.1029 0.080 Uiso 1 1 calc R U . . .
H19C H -0.2113 0.0293 0.0627 0.080 Uiso 1 1 calc R U . . .
C20 C 0.1202(7) 0.3699(4) 0.4582(4) 0.045(3) Uani 1 1 d . . . . .
H20A H 0.1369 0.3847 0.4906 0.068 Uiso 1 1 calc R U . . .
H20B H 0.0419 0.3704 0.4528 0.068 Uiso 1 1 calc R U . . .
H20C H 0.1547 0.3996 0.4354 0.068 Uiso 1 1 calc R U . . .
C21 C 0.0941(6) -0.1196(4) 0.3319(3) 0.0221(18) Uani 1 1 d . . . . .
C22 C 0.1651(8) -0.1441(4) 0.3680(3) 0.035(2) Uani 1 1 d . . . . .
C23 C 0.1309(9) -0.1927(4) 0.3988(3) 0.043(3) Uani 1 1 d . . . . .
H23 H 0.1791 -0.2094 0.4225 0.052 Uiso 1 1 calc R U . . .
C24 C 0.0249(8) -0.2180(5) 0.3953(3) 0.046(3) Uani 1 1 d . . . . .
H24 H 0.0024 -0.2523 0.4161 0.055 Uiso 1 1 calc R U . . .
C25 C -0.0443(8) -0.1932(4) 0.3624(3) 0.042(2) Uani 1 1 d . . . . .
H25 H -0.1163 -0.2093 0.3610 0.051 Uiso 1 1 calc R U . . .
C26 C -0.0120(7) -0.1438(4) 0.3300(3) 0.0270(19) Uani 1 1 d . . . . .
C27 C -0.0914(7) -0.1158(4) 0.2998(3) 0.0267(19) Uani 1 1 d . . . . .
H27 H -0.1629 -0.1316 0.3036 0.032 Uiso 1 1 calc R U . . .
C28 C -0.1755(6) -0.0435(4) 0.2440(3) 0.0236(18) Uani 1 1 d . . . . .
H28A H -0.2404 -0.0684 0.2536 0.028 Uiso 1 1 calc R U . . .
H28B H -0.1692 -0.0464 0.2091 0.028 Uiso 1 1 calc R U . . .
C29 C -0.1845(6) 0.0294(4) 0.2595(3) 0.0240(18) Uani 1 1 d . . . . .
H29A H -0.2311 0.0317 0.2877 0.029 Uiso 1 1 calc R U . . .
H29B H -0.1120 0.0453 0.2693 0.029 Uiso 1 1 calc R U . . .
C30 C -0.3396(6) 0.0533(4) 0.2081(3) 0.036(2) Uani 1 1 d . . . . .
H30A H -0.3777 0.0338 0.2354 0.044 Uiso 1 1 calc R U . . .
H30B H -0.3349 0.0191 0.1830 0.044 Uiso 1 1 calc R U . . .
C31 C -0.4027(6) 0.1129(4) 0.1891(3) 0.033(2) Uani 1 1 d . . . . .
H31A H -0.3746 0.1272 0.1580 0.040 Uiso 1 1 calc R U . . .
H31B H -0.4802 0.1019 0.1852 0.040 Uiso 1 1 calc R U . . .
C32 C -0.4658(6) 0.2003(4) 0.2391(3) 0.0257(19) Uani 1 1 d . . . . .
H32 H -0.5344 0.1922 0.2248 0.031 Uiso 1 1 calc R U . . .
C33 C -0.3601(5) 0.2706(4) 0.2962(3) 0.0177(17) Uani 1 1 d . . . . .
C34 C -0.4592(6) 0.2509(4) 0.2751(3) 0.0218(18) Uani 1 1 d . . . . .
C35 C -0.5560(6) 0.2816(4) 0.2906(3) 0.033(2) Uani 1 1 d . . . . .
H35 H -0.6230 0.2691 0.2764 0.039 Uiso 1 1 calc R U . . .
C36 C -0.5544(6) 0.3283(4) 0.3251(3) 0.032(2) Uani 1 1 d . . . . .
H36 H -0.6202 0.3483 0.3344 0.039 Uiso 1 1 calc R U . . .
C37 C -0.4583(6) 0.3476(4) 0.3472(3) 0.029(2) Uani 1 1 d . . . . .
H37 H -0.4583 0.3796 0.3719 0.034 Uiso 1 1 calc R U . . .
C38 C -0.3631(6) 0.3193(4) 0.3327(3) 0.0192(17) Uani 1 1 d . . . . .
C39 C 0.3322(8) -0.1298(5) 0.4104(3) 0.051(3) Uani 1 1 d . . . . .
H39A H 0.2977 -0.1123 0.4388 0.077 Uiso 1 1 calc R U . . .
H39B H 0.4031 -0.1091 0.4069 0.077 Uiso 1 1 calc R U . . .
H39C H 0.3410 -0.1778 0.4135 0.077 Uiso 1 1 calc R U . . .
C40 C -0.2554(6) 0.3731(4) 0.3925(3) 0.029(2) Uani 1 1 d . . . . .
H40A H -0.2864 0.4168 0.3859 0.044 Uiso 1 1 calc R U . . .
H40B H -0.1797 0.3780 0.4023 0.044 Uiso 1 1 calc R U . . .
H40C H -0.2955 0.3517 0.4179 0.044 Uiso 1 1 calc R U . . .
C41 C -0.0697(6) 0.0707(4) 0.3793(3) 0.032(2) Uani 1 1 d . . . . .
H41A H -0.1036 0.0961 0.3529 0.039 Uiso 1 1 calc R U . . .
H41B H -0.1074 0.0277 0.3817 0.039 Uiso 1 1 calc R U . . .
C42 C 0.0479(6) 0.0589(4) 0.3688(3) 0.0269(19) Uani 1 1 d . . . . .
H42A H 0.0778 0.0257 0.3912 0.032 Uiso 1 1 calc R U . . .
H42B H 0.0547 0.0413 0.3362 0.032 Uiso 1 1 calc R U . . .
C43 C -0.1916(6) 0.1354(4) 0.4278(3) 0.028(2) Uani 1 1 d . . . . .
H43A H -0.1997 0.1564 0.4593 0.034 Uiso 1 1 calc R U . . .
H43B H -0.2452 0.0993 0.4250 0.034 Uiso 1 1 calc R U . . .
C44 C -0.2127(6) 0.1864(4) 0.3891(3) 0.0275(19) Uani 1 1 d . . . . .
H44A H -0.2422 0.1639 0.3605 0.033 Uiso 1 1 calc R U . . .
H44B H -0.2674 0.2184 0.4001 0.033 Uiso 1 1 calc R U . . .
C45 C -0.0537(7) 0.0671(4) 0.4657(3) 0.035(2) Uani 1 1 d . . . . .
H45A H -0.0031 0.0316 0.4565 0.042 Uiso 1 1 calc R U . . .
H45B H -0.1199 0.0460 0.4778 0.042 Uiso 1 1 calc R U . . .
C46 C -0.0024(7) 0.1090(4) 0.5046(3) 0.036(2) Uani 1 1 d . . . . .
H46A H -0.0557 0.1412 0.5165 0.043 Uiso 1 1 calc R U . . .
H46B H 0.0209 0.0804 0.5314 0.043 Uiso 1 1 calc R U . . .
C47 C 0.0990(6) 0.2077(4) 0.2592(3) 0.0255(18) Uani 1 1 d . U . . .
H47A H 0.1227 0.1945 0.2916 0.031 Uiso 1 1 calc R U . . .
H47B H 0.1600 0.2004 0.2375 0.031 Uiso 1 1 calc R U . . .
C48 C 0.0040(6) 0.1651(4) 0.2435(3) 0.0239(18) Uani 1 1 d . . . . .
H48A H -0.0093 0.1706 0.2090 0.029 Uiso 1 1 calc R U . . .
H48B H 0.0203 0.1179 0.2498 0.029 Uiso 1 1 calc R U . . .
C49 C 0.1499(6) 0.3207(4) 0.2845(3) 0.0207(17) Uani 1 1 d . . . . .
H49A H 0.1278 0.3678 0.2826 0.025 Uiso 1 1 calc R U . . .
H49B H 0.2208 0.3164 0.2691 0.025 Uiso 1 1 calc R U . . .
C50 C 0.1602(6) 0.3001(4) 0.3361(3) 0.0209(17) Uani 1 1 d . . . . .
H50A H 0.2140 0.2640 0.3390 0.025 Uiso 1 1 calc R U . . .
H50B H 0.1867 0.3381 0.3552 0.025 Uiso 1 1 calc R U . . .
C51 C 0.0518(6) 0.3050(4) 0.2102(3) 0.0272(19) Uani 1 1 d . . . . .
H51A H 0.0302 0.2681 0.1889 0.033 Uiso 1 1 calc R U . . .
H51B H 0.1198 0.3241 0.1983 0.033 Uiso 1 1 calc R U . . .
C52 C -0.0355(6) 0.3577(4) 0.2096(3) 0.033(2) Uani 1 1 d . . . . .
H52A H -0.0104 0.3971 0.2275 0.040 Uiso 1 1 calc R U . . .
H52B H -0.0519 0.3713 0.1765 0.040 Uiso 1 1 calc R U . . .
C53 C 0.4430(8) 0.0991(5) 0.0574(3) 0.050(3) Uani 1 1 d . . . . .
H53A H 0.3881 0.1100 0.0808 0.076 Uiso 1 1 calc R U . . .
H53B H 0.4729 0.1401 0.0443 0.076 Uiso 1 1 calc R U . . .
H53C H 0.5009 0.0735 0.0728 0.076 Uiso 1 1 calc R U . . .
C54 C 0.3947(8) 0.0604(5) 0.0195(4) 0.050(3) Uani 1 1 d . . . . .
C55 C 0.1492(9) 0.1769(5) 0.1123(4) 0.056(3) Uani 1 1 d . . . . .
H55A H 0.1813 0.1835 0.0811 0.084 Uiso 1 1 calc R U . . .
H55B H 0.1108 0.2171 0.1216 0.084 Uiso 1 1 calc R U . . .
H55C H 0.0984 0.1397 0.1107 0.084 Uiso 1 1 calc R U . . .
C56 C 0.2334(9) 0.1625(5) 0.1470(4) 0.049(3) Uani 1 1 d . . . . .
Cl1 Cl 0.2540(2) 0.03900(12) 0.45899(8) 0.0468(6) Uani 1 1 d . . . . .
Cl2 Cl -0.18933(18) 0.22228(12) 0.16005(8) 0.0422(6) Uani 1 1 d . . . . .
Cu1 Cu 0.06433(8) -0.04111(5) 0.24655(3) 0.0218(2) Uani 1 1 d . . . . .
Cu2 Cu 0.26143(7) 0.11403(5) 0.38407(3) 0.0230(2) Uani 1 1 d . . . . .
Cu3 Cu -0.23417(7) 0.17159(4) 0.24296(3) 0.0215(2) Uani 1 1 d . . . . .
Dy1 Dy 0.04311(3) 0.20841(2) 0.41638(2) 0.01822(9) Uani 1 1 d . . . . .
Dy2 Dy -0.09532(3) 0.28284(2) 0.31103(2) 0.01667(9) Uani 1 1 d . . . . .
N1 N 0.2072(5) -0.0147(3) 0.2231(2) 0.0217(15) Uani 1 1 d . . . . .
N2 N 0.3006(5) 0.0364(3) 0.3406(2) 0.0258(16) Uani 1 1 d . . . . .
H2A H 0.2560 -0.0027 0.3498 0.031 Uiso 1 1 calc R U . . .
N3 N 0.4165(5) 0.1303(3) 0.3839(2) 0.0320(17) Uani 1 1 d . . . . .
N4 N -0.0788(5) -0.0712(3) 0.2674(2) 0.0217(15) Uani 1 1 d . . . . .
N5 N -0.2280(5) 0.0743(3) 0.2234(2) 0.0240(15) Uani 1 1 d . . . . .
H5A H -0.1806 0.0711 0.1951 0.029 Uiso 1 1 calc R U . . .
N6 N -0.3874(5) 0.1659(3) 0.2252(2) 0.0255(16) Uani 1 1 d . . . . .
N7 N -0.0809(5) 0.1077(3) 0.4239(2) 0.0260(16) Uani 1 1 d . . . . .
N8 N 0.0698(4) 0.2794(3) 0.2591(2) 0.0166(13) Uani 1 1 d . . . . .
N9 N -0.0592(6) 0.2629(3) 0.4768(2) 0.0281(16) Uani 1 1 d . . . . .
N10 N -0.1477(6) 0.2726(3) 0.4889(2) 0.0292(17) Uani 1 1 d . . . . .
N11 N -0.2368(6) 0.2821(4) 0.5019(3) 0.049(2) Uani 1 1 d . . . . .
N12 N -0.0619(5) 0.3992(3) 0.3196(3) 0.0327(18) Uani 1 1 d . . . . .
N13 N -0.0169(5) 0.4363(3) 0.3432(3) 0.0273(16) Uani 1 1 d . . . . .
N14 N 0.0254(7) 0.4773(4) 0.3664(3) 0.053(2) Uani 1 1 d . . . . .
N15 N 0.3554(9) 0.0295(6) -0.0098(4) 0.081(3) Uani 1 1 d . . . . .
N16 N 0.3000(7) 0.1511(5) 0.1738(3) 0.063(3) Uani 1 1 d . . . . .
O1 O -0.0025(4) 0.0047(3) 0.19437(17) 0.0232(12) Uani 1 1 d . . . . .
O2 O 0.2351(4) 0.1983(2) 0.41554(18) 0.0237(12) Uani 1 1 d . . . . .
O3 O -0.1385(5) 0.0340(3) 0.12570(19) 0.0340(14) Uani 1 1 d . . . . .
O4 O 0.1597(4) 0.3043(3) 0.45183(19) 0.0282(13) Uani 1 1 d . . . . .
O5 O 0.1337(4) -0.0747(3) 0.30241(18) 0.0261(13) Uani 1 1 d . . . . .
O6 O -0.2660(4) 0.2470(3) 0.28406(18) 0.0231(12) Uani 1 1 d . . . . .
O7 O 0.2662(5) -0.1155(3) 0.3694(2) 0.0380(15) Uani 1 1 d . . . . .
O8 O -0.2621(4) 0.3333(3) 0.35048(18) 0.0255(13) Uani 1 1 d . . . . .
O9 O 0.1067(4) 0.1185(2) 0.37313(17) 0.0201(12) Uani 1 1 d . . . . .
O10 O -0.1179(4) 0.2209(2) 0.37711(17) 0.0189(11) Uani 1 1 d . . . . .
O11 O 0.0895(4) 0.1439(3) 0.48617(18) 0.0316(14) Uani 1 1 d . . . . .
H11C H 0.1464 0.1207 0.4839 0.038 Uiso 1 1 d R U . . .
O12 O -0.0889(4) 0.1844(2) 0.26885(17) 0.0210(12) Uani 1 1 d . . . . .
O13 O 0.0615(3) 0.2782(2) 0.35450(17) 0.0179(11) Uani 1 1 d . . . . .
O14 O -0.1302(4) 0.3313(3) 0.23083(18) 0.0259(13) Uani 1 1 d . . . . .
H14A H -0.1701 0.3082 0.2125 0.031 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
C1 O1 1.305(8) . ?
C1 C6 1.397(11) . ?
C1 C2 1.439(11) . ?
C2 C3 1.370(11) . ?
C2 O3 1.383(9) . ?
C3 C4 1.398(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.336(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.426(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.429(11) . ?
C7 N1 1.300(9) . ?
C7 H7 0.9500 . ?
C8 N1 1.478(9) . ?
C8 C9 1.536(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.476(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.442(12) . ?
C10 N2 1.474(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N3 1.502(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N3 1.289(10) . ?
C12 C14 1.449(11) . ?
C12 H12 0.9500 . ?
C13 O2 1.320(9) . ?
C13 C14 1.409(11) . ?
C13 C18 1.418(10) . ?
C14 C15 1.403(11) . ?
C15 C16 1.369(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.357(11) . ?
C17 H17 0.9500 . ?
C18 O4 1.384(9) . ?
C19 O3 1.425(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 O4 1.424(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O5 1.330(9) . ?
C21 C26 1.404(11) . ?
C21 C22 1.423(11) . ?
C22 C23 1.381(12) . ?
C22 O7 1.380(10) . ?
C23 C24 1.412(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.349(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.415(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.411(11) . ?
C27 N4 1.293(9) . ?
C27 H27 0.9500 . ?
C28 N4 1.468(9) . ?
C28 C29 1.541(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N5 1.459(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N5 1.505(9) . ?
C30 C31 1.529(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N6 1.485(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N6 1.264(9) . ?
C32 C34 1.442(11) . ?
C32 H32 0.9500 . ?
C33 O6 1.311(8) . ?
C33 C34 1.413(10) . ?
C33 C38 1.424(10) . ?
C34 C35 1.426(10) . ?
C35 C36 1.355(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.391(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(10) . ?
C37 H37 0.9500 . ?
C38 O8 1.370(8) . ?
C39 O7 1.433(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 O8 1.432(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 N7 1.472(10) . ?
C41 C42 1.510(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O9 1.411(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 N7 1.489(9) . ?
C43 C44 1.519(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O10 1.413(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 N7 1.470(10) . ?
C45 C46 1.517(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O11 1.442(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 N8 1.493(9) . ?
C47 C48 1.518(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 O12 1.420(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 N8 1.474(9) . ?
C49 C50 1.517(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 O13 1.408(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 N8 1.485(9) . ?
C51 C52 1.518(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O14 1.429(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.445(14) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 N15 1.138(13) . ?
C55 C56 1.449(15) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 N16 1.133(13) . ?
Cl1 Cu2 2.601(2) . ?
Cl2 Cu3 2.618(2) . ?
Cu1 O5 1.906(5) . ?
Cu1 O1 1.913(5) . ?
Cu1 N1 1.974(6) . ?
Cu1 N4 1.974(6) . ?
Cu2 O9 1.940(5) . ?
Cu2 O2 1.949(5) . ?
Cu2 N3 1.951(7) . ?
Cu2 N2 2.053(6) . ?
Cu3 O12 1.949(5) . ?
Cu3 O6 1.958(5) . ?
Cu3 N6 1.960(6) . ?
Cu3 N5 2.043(6) . ?
Dy1 O13 2.256(5) . ?
Dy1 O10 2.280(5) . ?
Dy1 O9 2.332(5) . ?
Dy1 O2 2.390(5) . ?
Dy1 N9 2.405(6) . ?
Dy1 O11 2.421(5) . ?
Dy1 N7 2.560(6) . ?
Dy1 O4 2.607(5) . ?
Dy2 O10 2.264(5) . ?
Dy2 O13 2.283(5) . ?
Dy2 O12 2.319(5) . ?
Dy2 O6 2.351(5) . ?
Dy2 N12 2.398(7) . ?
Dy2 O14 2.493(5) . ?
Dy2 N8 2.536(5) . ?
Dy2 O8 2.574(5) . ?
N2 H2A 1.0000 . ?
N5 H5A 1.0000 . ?
N9 N10 1.171(9) . ?
N10 N11 1.185(9) . ?
N12 N13 1.141(9) . ?
N13 N14 1.175(10) . ?
O11 H11C 0.8500 . ?
O14 H14A 0.8501 . ?

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 C6 124.7(7) . . ?
O1 C1 C2 118.7(7) . . ?
C6 C1 C2 116.6(7) . . ?
C3 C2 O3 125.5(8) . . ?
C3 C2 C1 121.2(8) . . ?
O3 C2 C1 113.3(7) . . ?
C2 C3 C4 120.8(8) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.4(8) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.9(8) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 120.0(8) . . ?
C1 C6 C7 121.6(7) . . ?
C5 C6 C7 117.8(8) . . ?
N1 C7 C6 124.6(7) . . ?
N1 C7 H7 117.7 . . ?
C6 C7 H7 117.7 . . ?
N1 C8 C9 109.1(6) . . ?
N1 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
N1 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
N2 C9 C8 113.5(6) . . ?
N2 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
N2 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 N2 110.9(8) . . ?
C11 C10 H10A 109.5 . . ?
N2 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 N3 107.7(7) . . ?
C10 C11 H11A 110.2 . . ?
N3 C11 H11A 110.2 . . ?
C10 C11 H11B 110.2 . . ?
N3 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
N3 C12 C14 125.8(8) . . ?
N3 C12 H12 117.1 . . ?
C14 C12 H12 117.1 . . ?
O2 C13 C14 125.8(7) . . ?
O2 C13 C18 116.8(7) . . ?
C14 C13 C18 117.4(7) . . ?
C15 C14 C13 120.4(7) . . ?
C15 C14 C12 118.2(8) . . ?
C13 C14 C12 121.3(7) . . ?
C16 C15 C14 119.7(8) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.9(8) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 119.9(8) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 O4 125.3(7) . . ?
C17 C18 C13 121.7(8) . . ?
O4 C18 C13 113.0(7) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 C26 124.7(7) . . ?
O5 C21 C22 116.9(7) . . ?
C26 C21 C22 118.3(7) . . ?
C23 C22 O7 124.6(8) . . ?
C23 C22 C21 120.2(9) . . ?
O7 C22 C21 115.2(8) . . ?
C22 C23 C24 120.6(9) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 119.6(9) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 121.4(9) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C21 C26 C27 121.8(7) . . ?
C21 C26 C25 119.8(8) . . ?
C27 C26 C25 118.1(8) . . ?
N4 C27 C26 128.0(7) . . ?
N4 C27 H27 116.0 . . ?
C26 C27 H27 116.0 . . ?
N4 C28 C29 107.5(6) . . ?
N4 C28 H28A 110.2 . . ?
C29 C28 H28A 110.2 . . ?
N4 C28 H28B 110.2 . . ?
C29 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
N5 C29 C28 115.1(6) . . ?
N5 C29 H29A 108.5 . . ?
C28 C29 H29A 108.5 . . ?
N5 C29 H29B 108.5 . . ?
C28 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
N5 C30 C31 109.9(6) . . ?
N5 C30 H30A 109.7 . . ?
C31 C30 H30A 109.7 . . ?
N5 C30 H30B 109.7 . . ?
C31 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
N6 C31 C30 105.7(6) . . ?
N6 C31 H31A 110.6 . . ?
C30 C31 H31A 110.6 . . ?
N6 C31 H31B 110.6 . . ?
C30 C31 H31B 110.6 . . ?
H31A C31 H31B 108.7 . . ?
N6 C32 C34 125.0(7) . . ?
N6 C32 H32 117.5 . . ?
C34 C32 H32 117.5 . . ?
O6 C33 C34 124.0(7) . . ?
O6 C33 C38 118.2(6) . . ?
C34 C33 C38 117.7(6) . . ?
C33 C34 C35 118.7(7) . . ?
C33 C34 C32 122.3(7) . . ?
C35 C34 C32 119.0(7) . . ?
C36 C35 C34 121.3(7) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 121.2(7) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C38 C37 C36 118.9(8) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
O8 C38 C37 126.0(7) . . ?
O8 C38 C33 111.8(6) . . ?
C37 C38 C33 122.1(7) . . ?
O7 C39 H39A 109.5 . . ?
O7 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O7 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O8 C40 H40A 109.5 . . ?
O8 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O8 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N7 C41 C42 110.6(7) . . ?
N7 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
N7 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
O9 C42 C41 110.3(6) . . ?
O9 C42 H42A 109.6 . . ?
C41 C42 H42A 109.6 . . ?
O9 C42 H42B 109.6 . . ?
C41 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
N7 C43 C44 110.5(6) . . ?
N7 C43 H43A 109.6 . . ?
C44 C43 H43A 109.6 . . ?
N7 C43 H43B 109.6 . . ?
C44 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
O10 C44 C43 111.8(6) . . ?
O10 C44 H44A 109.2 . . ?
C43 C44 H44A 109.2 . . ?
O10 C44 H44B 109.2 . . ?
C43 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
N7 C45 C46 110.8(7) . . ?
N7 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
N7 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
O11 C46 C45 109.7(6) . . ?
O11 C46 H46A 109.7 . . ?
C45 C46 H46A 109.7 . . ?
O11 C46 H46B 109.7 . . ?
C45 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
N8 C47 C48 111.2(6) . . ?
N8 C47 H47A 109.4 . . ?
C48 C47 H47A 109.4 . . ?
N8 C47 H47B 109.4 . . ?
C48 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
O12 C48 C47 109.3(6) . . ?
O12 C48 H48A 109.8 . . ?
C47 C48 H48A 109.8 . . ?
O12 C48 H48B 109.8 . . ?
C47 C48 H48B 109.8 . . ?
H48A C48 H48B 108.3 . . ?
N8 C49 C50 110.8(6) . . ?
N8 C49 H49A 109.5 . . ?
C50 C49 H49A 109.5 . . ?
N8 C49 H49B 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
O13 C50 C49 112.3(6) . . ?
O13 C50 H50A 109.1 . . ?
C49 C50 H50A 109.1 . . ?
O13 C50 H50B 109.1 . . ?
C49 C50 H50B 109.1 . . ?
H50A C50 H50B 107.9 . . ?
N8 C51 C52 110.5(6) . . ?
N8 C51 H51A 109.6 . . ?
C52 C51 H51A 109.6 . . ?
N8 C51 H51B 109.6 . . ?
C52 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
O14 C52 C51 109.0(6) . . ?
O14 C52 H52A 109.9 . . ?
C51 C52 H52A 109.9 . . ?
O14 C52 H52B 109.9 . . ?
C51 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N15 C54 C53 178.8(12) . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N16 C56 C55 179.3(12) . . ?
O5 Cu1 O1 171.9(2) . . ?
O5 Cu1 N1 88.6(2) . . ?
O1 Cu1 N1 89.6(2) . . ?
O5 Cu1 N4 92.4(2) . . ?
O1 Cu1 N4 89.8(2) . . ?
N1 Cu1 N4 177.0(3) . . ?
O9 Cu2 O2 81.9(2) . . ?
O9 Cu2 N3 164.6(3) . . ?
O2 Cu2 N3 91.5(2) . . ?
O9 Cu2 N2 100.6(2) . . ?
O2 Cu2 N2 168.9(2) . . ?
N3 Cu2 N2 83.4(3) . . ?
O9 Cu2 Cl1 96.20(16) . . ?
O2 Cu2 Cl1 97.56(16) . . ?
N3 Cu2 Cl1 98.5(2) . . ?
N2 Cu2 Cl1 92.91(19) . . ?
O12 Cu3 O6 82.48(19) . . ?
O12 Cu3 N6 171.6(2) . . ?
O6 Cu3 N6 89.6(2) . . ?
O12 Cu3 N5 101.0(2) . . ?
O6 Cu3 N5 156.5(2) . . ?
N6 Cu3 N5 85.1(2) . . ?
O12 Cu3 Cl2 94.22(15) . . ?
O6 Cu3 Cl2 105.71(17) . . ?
N6 Cu3 Cl2 90.8(2) . . ?
N5 Cu3 Cl2 97.25(19) . . ?
O13 Dy1 O10 69.79(16) . . ?
O13 Dy1 O9 92.50(17) . . ?
O10 Dy1 O9 97.67(17) . . ?
O13 Dy1 O2 86.14(16) . . ?
O10 Dy1 O2 150.33(17) . . ?
O9 Dy1 O2 65.34(16) . . ?
O13 Dy1 N9 108.8(2) . . ?
O10 Dy1 N9 79.9(2) . . ?
O9 Dy1 N9 155.9(2) . . ?
O2 Dy1 N9 125.7(2) . . ?
O13 Dy1 O11 159.79(17) . . ?
O10 Dy1 O11 130.40(18) . . ?
O9 Dy1 O11 85.80(17) . . ?
O2 Dy1 O11 74.83(18) . . ?
N9 Dy1 O11 78.1(2) . . ?
O13 Dy1 N7 128.95(19) . . ?
O10 Dy1 N7 66.80(19) . . ?
O9 Dy1 N7 68.48(18) . . ?
O2 Dy1 N7 122.17(18) . . ?
N9 Dy1 N7 88.9(2) . . ?
O11 Dy1 N7 68.88(19) . . ?
O13 Dy1 O4 76.67(17) . . ?
O10 Dy1 O4 125.40(17) . . ?
O9 Dy1 O4 126.10(16) . . ?
O2 Dy1 O4 61.39(16) . . ?
N9 Dy1 O4 71.6(2) . . ?
O11 Dy1 O4 88.07(18) . . ?
N7 Dy1 O4 152.71(18) . . ?
O10 Dy2 O13 69.61(16) . . ?
O10 Dy2 O12 87.30(17) . . ?
O13 Dy2 O12 101.74(17) . . ?
O10 Dy2 O6 88.46(17) . . ?
O13 Dy2 O6 156.20(17) . . ?
O12 Dy2 O6 66.95(17) . . ?
O10 Dy2 N12 118.8(2) . . ?
O13 Dy2 N12 80.9(2) . . ?
O12 Dy2 N12 152.3(2) . . ?
O6 Dy2 N12 119.2(2) . . ?
O10 Dy2 O14 160.06(16) . . ?
O13 Dy2 O14 129.48(16) . . ?
O12 Dy2 O14 83.08(17) . . ?
O6 Dy2 O14 71.71(17) . . ?
N12 Dy2 O14 74.5(2) . . ?
O10 Dy2 N8 124.80(17) . . ?
O13 Dy2 N8 67.66(17) . . ?
O12 Dy2 N8 69.29(17) . . ?
O6 Dy2 N8 122.40(18) . . ?
N12 Dy2 N8 86.9(2) . . ?
O14 Dy2 N8 67.53(17) . . ?
O10 Dy2 O8 75.71(17) . . ?
O13 Dy2 O8 117.91(16) . . ?
O12 Dy2 O8 126.53(17) . . ?
O6 Dy2 O8 62.36(16) . . ?
N12 Dy2 O8 73.0(2) . . ?
O14 Dy2 O8 96.14(16) . . ?
N8 Dy2 O8 157.15(18) . . ?
C7 N1 C8 116.7(7) . . ?
C7 N1 Cu1 123.8(6) . . ?
C8 N1 Cu1 119.5(5) . . ?
C10 N2 C9 114.5(7) . . ?
C10 N2 Cu2 105.2(5) . . ?
C9 N2 Cu2 112.4(5) . . ?
C10 N2 H2A 108.1 . . ?
C9 N2 H2A 108.1 . . ?
Cu2 N2 H2A 108.1 . . ?
C12 N3 C11 119.8(7) . . ?
C12 N3 Cu2 126.4(6) . . ?
C11 N3 Cu2 113.3(5) . . ?
C27 N4 C28 118.3(7) . . ?
C27 N4 Cu1 122.9(5) . . ?
C28 N4 Cu1 118.8(5) . . ?
C29 N5 C30 110.6(6) . . ?
C29 N5 Cu3 115.1(5) . . ?
C30 N5 Cu3 108.1(5) . . ?
C29 N5 H5A 107.6 . . ?
C30 N5 H5A 107.6 . . ?
Cu3 N5 H5A 107.6 . . ?
C32 N6 C31 121.2(7) . . ?
C32 N6 Cu3 129.4(5) . . ?
C31 N6 Cu3 109.3(5) . . ?
C45 N7 C41 112.2(7) . . ?
C45 N7 C43 110.5(6) . . ?
C41 N7 C43 110.7(6) . . ?
C45 N7 Dy1 112.3(5) . . ?
C41 N7 Dy1 105.5(4) . . ?
C43 N7 Dy1 105.3(4) . . ?
C49 N8 C51 110.0(6) . . ?
C49 N8 C47 112.7(6) . . ?
C51 N8 C47 111.9(6) . . ?
C49 N8 Dy2 104.4(4) . . ?
C51 N8 Dy2 114.6(4) . . ?
C47 N8 Dy2 102.9(4) . . ?
N10 N9 Dy1 142.2(6) . . ?
N9 N10 N11 178.9(8) . . ?
N13 N12 Dy2 141.6(6) . . ?
N12 N13 N14 176.0(9) . . ?
C1 O1 Cu1 124.5(5) . . ?
C13 O2 Cu2 126.7(5) . . ?
C13 O2 Dy1 128.6(4) . . ?
Cu2 O2 Dy1 104.7(2) . . ?
C2 O3 C19 116.4(7) . . ?
C18 O4 C20 115.4(6) . . ?
C18 O4 Dy1 119.7(4) . . ?
C20 O4 Dy1 123.3(5) . . ?
C21 O5 Cu1 126.3(5) . . ?
C33 O6 Cu3 128.8(4) . . ?
C33 O6 Dy2 127.2(4) . . ?
Cu3 O6 Dy2 103.99(19) . . ?
C22 O7 C39 116.5(7) . . ?
C38 O8 C40 117.3(6) . . ?
C38 O8 Dy2 119.8(4) . . ?
C40 O8 Dy2 122.9(4) . . ?
C42 O9 Cu2 118.9(4) . . ?
C42 O9 Dy1 122.0(4) . . ?
Cu2 O9 Dy1 107.2(2) . . ?
C44 O10 Dy2 125.7(4) . . ?
C44 O10 Dy1 123.7(4) . . ?
Dy2 O10 Dy1 109.95(19) . . ?
C46 O11 Dy1 112.1(4) . . ?
C46 O11 H11C 114.8 . . ?
Dy1 O11 H11C 115.0 . . ?
C48 O12 Cu3 121.9(4) . . ?
C48 O12 Dy2 121.8(4) . . ?
Cu3 O12 Dy2 105.5(2) . . ?
C50 O13 Dy1 125.4(4) . . ?
C50 O13 Dy2 121.8(4) . . ?
Dy1 O13 Dy2 110.15(18) . . ?
C52 O14 Dy2 113.2(4) . . ?
C52 O14 H14A 115.1 . . ?
Dy2 O14 H14A 115.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -178.4(7) . . . . ?
C6 C1 C2 C3 2.7(11) . . . . ?
O1 C1 C2 O3 0.7(10) . . . . ?
C6 C1 C2 O3 -178.2(7) . . . . ?
O3 C2 C3 C4 179.2(8) . . . . ?
C1 C2 C3 C4 -1.8(13) . . . . ?
C2 C3 C4 C5 -0.2(14) . . . . ?
C3 C4 C5 C6 1.3(14) . . . . ?
O1 C1 C6 C5 179.5(7) . . . . ?
C2 C1 C6 C5 -1.6(11) . . . . ?
O1 C1 C6 C7 -9.1(12) . . . . ?
C2 C1 C6 C7 169.8(7) . . . . ?
C4 C5 C6 C1 -0.3(13) . . . . ?
C4 C5 C6 C7 -172.1(8) . . . . ?
C1 C6 C7 N1 14.4(12) . . . . ?
C5 C6 C7 N1 -174.0(7) . . . . ?
N1 C8 C9 N2 134.4(7) . . . . ?
N2 C10 C11 N3 46.3(10) . . . . ?
O2 C13 C14 C15 -176.2(7) . . . . ?
C18 C13 C14 C15 3.7(12) . . . . ?
O2 C13 C14 C12 9.1(13) . . . . ?
C18 C13 C14 C12 -170.9(8) . . . . ?
N3 C12 C14 C15 -176.3(9) . . . . ?
N3 C12 C14 C13 -1.5(14) . . . . ?
C13 C14 C15 C16 -3.7(14) . . . . ?
C12 C14 C15 C16 171.1(9) . . . . ?
C14 C15 C16 C17 1.4(16) . . . . ?
C15 C16 C17 C18 0.7(16) . . . . ?
C16 C17 C18 O4 178.8(8) . . . . ?
C16 C17 C18 C13 -0.6(14) . . . . ?
O2 C13 C18 C17 178.3(8) . . . . ?
C14 C13 C18 C17 -1.6(12) . . . . ?
O2 C13 C18 O4 -1.1(10) . . . . ?
C14 C13 C18 O4 178.9(7) . . . . ?
O5 C21 C22 C23 -177.4(7) . . . . ?
C26 C21 C22 C23 3.1(11) . . . . ?
O5 C21 C22 O7 2.9(10) . . . . ?
C26 C21 C22 O7 -176.6(7) . . . . ?
O7 C22 C23 C24 178.6(8) . . . . ?
C21 C22 C23 C24 -1.1(13) . . . . ?
C22 C23 C24 C25 -1.6(14) . . . . ?
C23 C24 C25 C26 2.2(14) . . . . ?
O5 C21 C26 C27 -8.3(12) . . . . ?
C22 C21 C26 C27 171.1(7) . . . . ?
O5 C21 C26 C25 178.0(7) . . . . ?
C22 C21 C26 C25 -2.6(11) . . . . ?
C24 C25 C26 C21 -0.1(13) . . . . ?
C24 C25 C26 C27 -174.0(8) . . . . ?
C21 C26 C27 N4 7.5(13) . . . . ?
C25 C26 C27 N4 -178.8(8) . . . . ?
N4 C28 C29 N5 145.4(6) . . . . ?
N5 C30 C31 N6 -48.6(9) . . . . ?
O6 C33 C34 C35 -178.3(7) . . . . ?
C38 C33 C34 C35 1.3(11) . . . . ?
O6 C33 C34 C32 2.7(12) . . . . ?
C38 C33 C34 C32 -177.7(7) . . . . ?
N6 C32 C34 C33 4.9(13) . . . . ?
N6 C32 C34 C35 -174.1(8) . . . . ?
C33 C34 C35 C36 -0.6(12) . . . . ?
C32 C34 C35 C36 178.4(8) . . . . ?
C34 C35 C36 C37 -0.8(13) . . . . ?
C35 C36 C37 C38 1.4(13) . . . . ?
C36 C37 C38 O8 179.4(7) . . . . ?
C36 C37 C38 C33 -0.7(12) . . . . ?
O6 C33 C38 O8 -1.1(9) . . . . ?
C34 C33 C38 O8 179.3(7) . . . . ?
O6 C33 C38 C37 179.0(7) . . . . ?
C34 C33 C38 C37 -0.7(11) . . . . ?
N7 C41 C42 O9 -49.2(9) . . . . ?
N7 C43 C44 O10 -32.3(9) . . . . ?
N7 C45 C46 O11 -54.8(9) . . . . ?
N8 C47 C48 O12 -48.4(8) . . . . ?
N8 C49 C50 O13 -34.0(8) . . . . ?
N8 C51 C52 O14 -54.1(9) . . . . ?
C6 C7 N1 C8 -170.9(7) . . . . ?
C6 C7 N1 Cu1 10.7(11) . . . . ?
C9 C8 N1 C7 113.9(7) . . . . ?
C9 C8 N1 Cu1 -67.7(7) . . . . ?
C11 C10 N2 C9 78.5(9) . . . . ?
C11 C10 N2 Cu2 -45.5(9) . . . . ?
C8 C9 N2 C10 64.3(9) . . . . ?
C8 C9 N2 Cu2 -175.7(5) . . . . ?
C14 C12 N3 C11 174.0(8) . . . . ?
C14 C12 N3 Cu2 -14.0(14) . . . . ?
C10 C11 N3 C12 148.6(9) . . . . ?
C10 C11 N3 Cu2 -24.4(10) . . . . ?
C26 C27 N4 C28 -172.7(7) . . . . ?
C26 C27 N4 Cu1 9.5(11) . . . . ?
C29 C28 N4 C27 111.9(7) . . . . ?
C29 C28 N4 Cu1 -70.2(7) . . . . ?
C28 C29 N5 C30 59.5(8) . . . . ?
C28 C29 N5 Cu3 -177.6(5) . . . . ?
C31 C30 N5 C29 154.5(7) . . . . ?
C31 C30 N5 Cu3 27.6(8) . . . . ?
C34 C32 N6 C31 177.6(7) . . . . ?
C34 C32 N6 Cu3 -4.2(12) . . . . ?
C30 C31 N6 C32 -134.6(8) . . . . ?
C30 C31 N6 Cu3 46.9(7) . . . . ?
C46 C45 N7 C41 146.6(7) . . . . ?
C46 C45 N7 C43 -89.3(8) . . . . ?
C46 C45 N7 Dy1 28.0(8) . . . . ?
C42 C41 N7 C45 -71.6(8) . . . . ?
C42 C41 N7 C43 164.4(6) . . . . ?
C42 C41 N7 Dy1 51.0(7) . . . . ?
C44 C43 N7 C45 170.5(7) . . . . ?
C44 C43 N7 C41 -64.6(8) . . . . ?
C44 C43 N7 Dy1 49.0(7) . . . . ?
C50 C49 N8 C51 173.7(6) . . . . ?
C50 C49 N8 C47 -60.6(7) . . . . ?
C50 C49 N8 Dy2 50.3(6) . . . . ?
C52 C51 N8 C49 -87.6(7) . . . . ?
C52 C51 N8 C47 146.3(6) . . . . ?
C52 C51 N8 Dy2 29.6(8) . . . . ?
C48 C47 N8 C49 166.4(6) . . . . ?
C48 C47 N8 C51 -68.9(7) . . . . ?
C48 C47 N8 Dy2 54.5(6) . . . . ?
C6 C1 O1 Cu1 -21.5(10) . . . . ?
C2 C1 O1 Cu1 159.6(5) . . . . ?
C14 C13 O2 Cu2 -0.2(11) . . . . ?
C18 C13 O2 Cu2 179.8(5) . . . . ?
C14 C13 O2 Dy1 175.1(6) . . . . ?
C18 C13 O2 Dy1 -4.9(9) . . . . ?
C3 C2 O3 C19 -10.1(12) . . . . ?
C1 C2 O3 C19 170.9(7) . . . . ?
C17 C18 O4 C20 19.7(12) . . . . ?
C13 C18 O4 C20 -160.9(7) . . . . ?
C17 C18 O4 Dy1 -173.8(7) . . . . ?
C13 C18 O4 Dy1 5.7(8) . . . . ?
C26 C21 O5 Cu1 -8.6(10) . . . . ?
C22 C21 O5 Cu1 172.0(5) . . . . ?
C34 C33 O6 Cu3 -10.5(11) . . . . ?
C38 C33 O6 Cu3 169.9(5) . . . . ?
C34 C33 O6 Dy2 173.6(5) . . . . ?
C38 C33 O6 Dy2 -6.0(9) . . . . ?
C23 C22 O7 C39 -11.0(11) . . . . ?
C21 C22 O7 C39 168.7(7) . . . . ?
C37 C38 O8 C40 10.0(11) . . . . ?
C33 C38 O8 C40 -169.9(6) . . . . ?
C37 C38 O8 Dy2 -173.4(6) . . . . ?
C33 C38 O8 Dy2 6.7(8) . . . . ?
C41 C42 O9 Cu2 158.3(5) . . . . ?
C41 C42 O9 Dy1 20.4(8) . . . . ?
C43 C44 O10 Dy2 164.3(5) . . . . ?
C43 C44 O10 Dy1 -5.7(9) . . . . ?
C45 C46 O11 Dy1 54.7(7) . . . . ?
C47 C48 O12 Cu3 153.5(5) . . . . ?
C47 C48 O12 Dy2 14.4(8) . . . . ?
C49 C50 O13 Dy1 155.4(5) . . . . ?
C49 C50 O13 Dy2 -4.6(8) . . . . ?
C51 C52 O14 Dy2 52.8(7) . . . . ?

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
N5 H5A O3 1.00 2.17 3.093(8) 153.6 .
N5 H5A O1 1.00 2.59 3.247(8) 123.5 .
N2 H2A O7 1.00 2.35 3.205(9) 143.1 .
N2 H2A O5 1.00 2.48 3.225(8) 131.3 .
O14 H14A Cl2 0.85 2.29 3.053(6) 149.6 .
O11 H11C Cl1 0.85 2.24 3.047(6) 158.0 .

_refine_diff_density_max         1.023
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.154

# start Validation Reply Form
_vrf_PLAT910_complex_2           
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min)          11 Note   
RESPONSE: Theta min = 2.8824 deg. The theta value of the missing reflections 
are less than 2.8824 deg. and therefore reflections were excluded.                                           
;


_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_complex_3
_database_code_depnum_ccdc_archive 'CCDC 1586591'
loop_
_audit_author_name
_audit_author_address
'Hui-Sheng Wang'
;Wuhan Institute of Technology
China
;
_audit_update_record             
;
2019-04-16 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H81 Cl2 Cu3 Gd2 N17 O14'
_chemical_formula_weight         1816.41

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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.3998(6)
_cell_length_b                   20.2013(8)
_cell_length_c                   28.1694(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.9270(10)
_cell_angle_gamma                90
_cell_volume                     7055.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6583
_cell_measurement_theta_min      2.7453
_cell_measurement_theta_max      25.3647

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_F_000             3636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.892
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5732
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36081
_diffrn_reflns_av_unetI/netI     0.1063
_diffrn_reflns_av_R_equivalents  0.1033
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.742
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             12323
_reflns_number_gt                8214
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+60.3463P] 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         12323
_refine_ls_number_parameters     872
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_ref         0.1078
_refine_ls_wR_factor_gt          0.0990
_refine_ls_goodness_of_fit_ref   1.076
_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 0.0401(8) 0.0097(4) 0.1517(3) 0.021(2) Uani 1 1 d . . . . .
C2 C -0.0321(9) 0.0253(5) 0.1128(3) 0.027(2) Uani 1 1 d . . . . .
C3 C 0.0049(9) 0.0288(5) 0.0675(4) 0.033(3) Uani 1 1 d . . . . .
H3 H -0.0441 0.0376 0.0420 0.040 Uiso 1 1 calc R U . . .
C4 C 0.1148(10) 0.0197(5) 0.0585(4) 0.042(3) Uani 1 1 d . . . . .
H4 H 0.1400 0.0225 0.0269 0.051 Uiso 1 1 calc R U . . .
C5 C 0.1839(9) 0.0071(5) 0.0939(3) 0.030(3) Uani 1 1 d . . . . .
H5 H 0.2583 0.0017 0.0873 0.037 Uiso 1 1 calc R U . . .
C6 C 0.1485(9) 0.0016(4) 0.1417(3) 0.022(2) Uani 1 1 d . . . . .
C7 C 0.2275(9) -0.0037(4) 0.1792(3) 0.028(2) Uani 1 1 d . . . . .
H7 H 0.3010 0.0016 0.1709 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2986(8) -0.0090(5) 0.2576(3) 0.026(2) Uani 1 1 d . . . . .
H8A H 0.3668 -0.0025 0.2404 0.031 Uiso 1 1 calc R U . . .
H8B H 0.3051 -0.0499 0.2768 0.031 Uiso 1 1 calc R U . . .
C9 C 0.2779(8) 0.0506(5) 0.2901(3) 0.026(2) Uani 1 1 d . . . . .
H9A H 0.3226 0.0883 0.2797 0.031 Uiso 1 1 calc R U . . .
H9B H 0.2013 0.0638 0.2868 0.031 Uiso 1 1 calc R U . . .
C10 C 0.4150(9) 0.0206(5) 0.3524(4) 0.041(3) Uani 1 1 d . . . . .
H10A H 0.4435 -0.0090 0.3275 0.049 Uiso 1 1 calc R U . . .
H10B H 0.4194 -0.0032 0.3831 0.049 Uiso 1 1 calc R U . . .
C11 C 0.4813(10) 0.0809(5) 0.3553(5) 0.051(3) Uani 1 1 d . . . . .
H11A H 0.4945 0.0988 0.3231 0.061 Uiso 1 1 calc R U . . .
H11B H 0.5516 0.0715 0.3710 0.061 Uiso 1 1 calc R U . . .
C12 C 0.4719(8) 0.1724(5) 0.4087(4) 0.036(3) Uani 1 1 d . . . . .
H12 H 0.5484 0.1691 0.4093 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3132(8) 0.2378(4) 0.4347(3) 0.021(2) Uani 1 1 d . . . . .
C14 C 0.4243(9) 0.2251(5) 0.4353(3) 0.032(3) Uani 1 1 d . . . . .
C15 C 0.4948(9) 0.2701(5) 0.4583(4) 0.040(3) Uani 1 1 d . . . . .
H15 H 0.5701 0.2614 0.4592 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4561(9) 0.3262(6) 0.4793(4) 0.049(3) Uani 1 1 d . . . . .
H16 H 0.5040 0.3554 0.4956 0.058 Uiso 1 1 calc R U . . .
C17 C 0.3455(9) 0.3405(5) 0.4765(4) 0.044(3) Uani 1 1 d . . . . .
H17 H 0.3188 0.3806 0.4894 0.053 Uiso 1 1 calc R U . . .
C18 C 0.2761(8) 0.2969(5) 0.4553(3) 0.028(2) Uani 1 1 d . . . . .
C19 C -0.2088(9) 0.0587(6) 0.0888(4) 0.046(3) Uani 1 1 d . . . . .
H19A H -0.1831 0.1020 0.0781 0.069 Uiso 1 1 calc R U . . .
H19B H -0.2816 0.0633 0.1014 0.069 Uiso 1 1 calc R U . . .
H19C H -0.2104 0.0278 0.0620 0.069 Uiso 1 1 calc R U . . .
C20 C 0.1258(10) 0.3709(5) 0.4593(4) 0.050(3) Uani 1 1 d . . . . .
H20A H 0.1451 0.3864 0.4913 0.075 Uiso 1 1 calc R U . . .
H20B H 0.0472 0.3705 0.4554 0.075 Uiso 1 1 calc R U . . .
H20C H 0.1571 0.4007 0.4358 0.075 Uiso 1 1 calc R U . . .
C21 C 0.0954(9) -0.1197(4) 0.3318(3) 0.026(2) Uani 1 1 d . . . . .
C22 C 0.1643(9) -0.1440(5) 0.3686(4) 0.033(3) Uani 1 1 d . . . . .
C23 C 0.1306(11) -0.1931(5) 0.3993(4) 0.040(3) Uani 1 1 d . . . . .
H23 H 0.1783 -0.2093 0.4233 0.048 Uiso 1 1 calc R U . . .
C24 C 0.0289(12) -0.2183(5) 0.3949(4) 0.053(4) Uani 1 1 d . . . . .
H24 H 0.0071 -0.2529 0.4155 0.063 Uiso 1 1 calc R U . . .
C25 C -0.0425(11) -0.1941(5) 0.3613(4) 0.045(3) Uani 1 1 d . . . . .
H25 H -0.1134 -0.2118 0.3591 0.054 Uiso 1 1 calc R U . . .
C26 C -0.0112(10) -0.1435(5) 0.3300(3) 0.032(3) Uani 1 1 d . . . . .
C27 C -0.0920(9) -0.1154(5) 0.2997(3) 0.033(3) Uani 1 1 d . . . . .
H27 H -0.1636 -0.1312 0.3033 0.039 Uiso 1 1 calc R U . . .
C28 C -0.1755(8) -0.0422(4) 0.2444(3) 0.023(2) Uani 1 1 d . . . . .
H28A H -0.2403 -0.0670 0.2542 0.028 Uiso 1 1 calc R U . . .
H28B H -0.1700 -0.0452 0.2094 0.028 Uiso 1 1 calc R U . . .
C29 C -0.1840(7) 0.0302(4) 0.2597(3) 0.021(2) Uani 1 1 d . . . . .
H29A H -0.2306 0.0329 0.2879 0.025 Uiso 1 1 calc R U . . .
H29B H -0.1114 0.0462 0.2693 0.025 Uiso 1 1 calc R U . . .
C30 C -0.3386(9) 0.0533(5) 0.2080(4) 0.036(3) Uani 1 1 d . . . . .
H30A H -0.3763 0.0341 0.2355 0.043 Uiso 1 1 calc R U . . .
H30B H -0.3346 0.0191 0.1830 0.043 Uiso 1 1 calc R U . . .
C31 C -0.4018(9) 0.1140(5) 0.1891(4) 0.034(3) Uani 1 1 d . . . . .
H31A H -0.3735 0.1283 0.1580 0.040 Uiso 1 1 calc R U . . .
H31B H -0.4793 0.1033 0.1851 0.040 Uiso 1 1 calc R U . . .
C32 C -0.4653(8) 0.2005(5) 0.2386(4) 0.029(2) Uani 1 1 d . . . . .
H32 H -0.5338 0.1924 0.2242 0.035 Uiso 1 1 calc R U . . .
C33 C -0.3602(7) 0.2710(4) 0.2960(3) 0.016(2) Uani 1 1 d . . . . .
C34 C -0.4583(7) 0.2512(4) 0.2749(3) 0.020(2) Uani 1 1 d . . . . .
C35 C -0.5539(8) 0.2805(5) 0.2891(4) 0.034(3) Uani 1 1 d . . . . .
H35 H -0.6199 0.2675 0.2742 0.041 Uiso 1 1 calc R U . . .
C36 C -0.5551(8) 0.3280(5) 0.3242(4) 0.033(3) Uani 1 1 d . . . . .
H36 H -0.6211 0.3478 0.3334 0.040 Uiso 1 1 calc R U . . .
C37 C -0.4576(8) 0.3466(4) 0.3461(3) 0.025(2) Uani 1 1 d . . . . .
H37 H -0.4576 0.3785 0.3709 0.030 Uiso 1 1 calc R U . . .
C38 C -0.3630(8) 0.3193(4) 0.3321(3) 0.023(2) Uani 1 1 d . . . . .
C39 C 0.3297(11) -0.1281(6) 0.4109(4) 0.057(4) Uani 1 1 d . . . . .
H39A H 0.2977 -0.1067 0.4385 0.085 Uiso 1 1 calc R U . . .
H39B H 0.4026 -0.1108 0.4063 0.085 Uiso 1 1 calc R U . . .
H39C H 0.3332 -0.1760 0.4162 0.085 Uiso 1 1 calc R U . . .
C40 C -0.2551(9) 0.3737(5) 0.3924(3) 0.034(3) Uani 1 1 d . . . . .
H40A H -0.2801 0.4187 0.3852 0.052 Uiso 1 1 calc R U . . .
H40B H -0.1802 0.3753 0.4040 0.052 Uiso 1 1 calc R U . . .
H40C H -0.3006 0.3542 0.4168 0.052 Uiso 1 1 calc R U . . .
C41 C -0.0660(9) 0.0706(5) 0.3804(4) 0.034(3) Uani 1 1 d . . . . .
H41A H -0.1002 0.0954 0.3539 0.041 Uiso 1 1 calc R U . . .
H41B H -0.1033 0.0275 0.3832 0.041 Uiso 1 1 calc R U . . .
C42 C 0.0511(8) 0.0590(4) 0.3699(4) 0.030(3) Uani 1 1 d . . . . .
H42A H 0.0812 0.0259 0.3924 0.036 Uiso 1 1 calc R U . . .
H42B H 0.0577 0.0411 0.3374 0.036 Uiso 1 1 calc R U . . .
C43 C -0.1882(8) 0.1354(5) 0.4290(4) 0.036(3) Uani 1 1 d . . . . .
H43A H -0.1968 0.1569 0.4603 0.044 Uiso 1 1 calc R U . . .
H43B H -0.2414 0.0990 0.4263 0.044 Uiso 1 1 calc R U . . .
C44 C -0.2093(8) 0.1858(4) 0.3897(3) 0.024(2) Uani 1 1 d . U . . .
H44A H -0.2361 0.1624 0.3610 0.029 Uiso 1 1 calc R U . . .
H44B H -0.2664 0.2168 0.3999 0.029 Uiso 1 1 calc R U . . .
C45 C -0.0501(9) 0.0675(5) 0.4676(4) 0.034(3) Uani 1 1 d . . . . .
H45A H 0.0005 0.0320 0.4584 0.041 Uiso 1 1 calc R U . . .
H45B H -0.1163 0.0464 0.4797 0.041 Uiso 1 1 calc R U . . .
C46 C 0.0007(10) 0.1092(5) 0.5059(4) 0.039(3) Uani 1 1 d . . . . .
H46A H -0.0521 0.1421 0.5173 0.046 Uiso 1 1 calc R U . . .
H46B H 0.0223 0.0808 0.5331 0.046 Uiso 1 1 calc R U . . .
C47 C 0.0974(7) 0.2074(4) 0.2590(3) 0.025(2) Uani 1 1 d . . . . .
H47A H 0.1193 0.1946 0.2916 0.030 Uiso 1 1 calc R U . . .
H47B H 0.1594 0.1993 0.2380 0.030 Uiso 1 1 calc R U . . .
C48 C 0.0044(7) 0.1654(5) 0.2430(3) 0.024(2) Uani 1 1 d . . . . .
H48A H -0.0083 0.1710 0.2085 0.029 Uiso 1 1 calc R U . . .
H48B H 0.0207 0.1181 0.2492 0.029 Uiso 1 1 calc R U . . .
C49 C 0.1515(7) 0.3196(4) 0.2833(3) 0.022(2) Uani 1 1 d . . . . .
H49A H 0.1303 0.3668 0.2811 0.027 Uiso 1 1 calc R U . . .
H49B H 0.2220 0.3145 0.2677 0.027 Uiso 1 1 calc R U . . .
C50 C 0.1631(8) 0.3000(4) 0.3355(3) 0.024(2) Uani 1 1 d . . . . .
H50A H 0.2168 0.2640 0.3386 0.029 Uiso 1 1 calc R U . . .
H50B H 0.1901 0.3384 0.3540 0.029 Uiso 1 1 calc R U . . .
C51 C 0.0521(8) 0.3040(5) 0.2095(3) 0.029(3) Uani 1 1 d . . . . .
H51A H 0.0297 0.2671 0.1885 0.035 Uiso 1 1 calc R U . . .
H51B H 0.1202 0.3225 0.1974 0.035 Uiso 1 1 calc R U . . .
C52 C -0.0332(8) 0.3566(5) 0.2086(3) 0.029(3) Uani 1 1 d . . . . .
H52A H -0.0072 0.3960 0.2263 0.035 Uiso 1 1 calc R U . . .
H52B H -0.0487 0.3700 0.1754 0.035 Uiso 1 1 calc R U . . .
C53 C 0.4464(11) 0.0967(6) 0.0570(4) 0.059(4) Uani 1 1 d . . . . .
H53A H 0.3914 0.1102 0.0797 0.089 Uiso 1 1 calc R U . . .
H53B H 0.4811 0.1361 0.0439 0.089 Uiso 1 1 calc R U . . .
H53C H 0.5006 0.0692 0.0733 0.089 Uiso 1 1 calc R U . . .
C54 C 0.3953(10) 0.0584(6) 0.0183(5) 0.046(3) Uani 1 1 d . . . . .
C55 C 0.1522(12) 0.1767(6) 0.1124(4) 0.059(4) Uani 1 1 d . . . . .
H55A H 0.1850 0.1941 0.0836 0.088 Uiso 1 1 calc R U . . .
H55B H 0.1030 0.2098 0.1254 0.088 Uiso 1 1 calc R U . . .
H55C H 0.1118 0.1363 0.1047 0.088 Uiso 1 1 calc R U . . .
C56 C 0.2364(13) 0.1615(6) 0.1475(5) 0.053(4) Uani 1 1 d . . . . .
C57 C 0.8179(15) 0.3495(8) 0.0649(6) 0.108(6) Uani 1 1 d D U . . .
H57A H 0.8654 0.3569 0.0379 0.162 Uiso 1 1 calc R U . . .
H57B H 0.7444 0.3408 0.0531 0.162 Uiso 1 1 calc R U . . .
H57C H 0.8440 0.3113 0.0832 0.162 Uiso 1 1 calc R U . . .
C58 C 0.8178(18) 0.4080(9) 0.0950(7) 0.106(7) Uani 1 1 d D U . . .
Cl1 Cl 0.2586(3) 0.03896(14) 0.46026(10) 0.0521(9) Uani 1 1 d . . . . .
Cl2 Cl -0.1896(2) 0.22222(13) 0.15949(9) 0.0406(7) Uani 1 1 d . . . . .
Cu1 Cu 0.06446(10) -0.04071(5) 0.24681(4) 0.0219(3) Uani 1 1 d . . . . .
Cu2 Cu 0.26432(11) 0.11383(5) 0.38475(4) 0.0259(3) Uani 1 1 d . . . . .
Cu3 Cu -0.23367(9) 0.17165(5) 0.24267(4) 0.0214(3) Uani 1 1 d . . . . .
Gd1 Gd 0.04694(4) 0.20928(2) 0.41765(2) 0.01909(12) Uani 1 1 d . . . . .
Gd2 Gd -0.09436(4) 0.28382(2) 0.31097(2) 0.01666(11) Uani 1 1 d . . . . .
N1 N 0.2076(7) -0.0149(4) 0.2235(3) 0.0239(19) Uani 1 1 d . . . . .
N2 N 0.3026(7) 0.0366(4) 0.3413(3) 0.0251(19) Uani 1 1 d . . . . .
H2A H 0.2579 -0.0022 0.3509 0.030 Uiso 1 1 calc R U . . .
N3 N 0.4181(7) 0.1286(4) 0.3837(3) 0.034(2) Uani 1 1 d . . . . .
N4 N -0.0778(7) -0.0705(3) 0.2675(3) 0.0231(19) Uani 1 1 d . . . . .
N5 N -0.2280(6) 0.0742(3) 0.2227(3) 0.0205(18) Uani 1 1 d . . . . .
H5A H -0.1807 0.0708 0.1944 0.025 Uiso 1 1 calc R U . . .
N6 N -0.3861(7) 0.1661(4) 0.2248(3) 0.027(2) Uani 1 1 d . . . . .
N7 N -0.0779(7) 0.1085(4) 0.4253(3) 0.0251(19) Uani 1 1 d . . . . .
N8 N 0.0702(6) 0.2788(3) 0.2580(2) 0.0190(17) Uani 1 1 d . . . . .
N9 N -0.0556(7) 0.2644(4) 0.4790(3) 0.031(2) Uani 1 1 d . . . . .
N10 N -0.1450(8) 0.2743(4) 0.4900(3) 0.029(2) Uani 1 1 d . . . . .
N11 N -0.2345(8) 0.2842(5) 0.5020(3) 0.051(3) Uani 1 1 d . . . . .
N12 N -0.0611(7) 0.4026(4) 0.3190(3) 0.031(2) Uani 1 1 d . . . . .
N13 N -0.0166(7) 0.4360(4) 0.3425(3) 0.028(2) Uani 1 1 d . . . . .
N14 N 0.0284(9) 0.4768(5) 0.3666(4) 0.060(3) Uani 1 1 d . . . . .
N15 N 0.3554(11) 0.0303(6) -0.0108(4) 0.080(4) Uani 1 1 d . . . . .
N16 N 0.3022(10) 0.1505(6) 0.1736(4) 0.064(3) Uani 1 1 d . . . . .
N17 N 0.8167(13) 0.4523(7) 0.1198(5) 0.119(6) Uani 1 1 d D . . . .
O1 O -0.0016(5) 0.0044(3) 0.1942(2) 0.0252(16) Uani 1 1 d . . . . .
O2 O 0.2405(5) 0.1984(3) 0.4155(2) 0.0238(15) Uani 1 1 d . . . . .
O3 O -0.1380(6) 0.0339(3) 0.1251(2) 0.0375(19) Uani 1 1 d . . . . .
O4 O 0.1674(6) 0.3046(3) 0.4526(2) 0.0286(17) Uani 1 1 d . . . . .
O5 O 0.1327(5) -0.0739(3) 0.3028(2) 0.0278(16) Uani 1 1 d . . . . .
O6 O -0.2648(5) 0.2466(3) 0.2841(2) 0.0239(16) Uani 1 1 d . . . . .
O7 O 0.2655(6) -0.1149(3) 0.3700(2) 0.0377(19) Uani 1 1 d . . . . .
O8 O -0.2614(5) 0.3340(3) 0.3501(2) 0.0260(16) Uani 1 1 d . . . . .
O9 O 0.1104(5) 0.1183(3) 0.3738(2) 0.0220(15) Uani 1 1 d . . . . .
O10 O -0.1161(5) 0.2225(3) 0.3781(2) 0.0220(15) Uani 1 1 d . . . . .
O11 O 0.0935(6) 0.1425(3) 0.4880(2) 0.0304(17) Uani 1 1 d . . . . .
H11C H 0.1505 0.1194 0.4858 0.037 Uiso 1 1 d R U . . .
O12 O -0.0897(5) 0.1847(3) 0.2684(2) 0.0212(15) Uani 1 1 d . . . . .
O13 O 0.0640(5) 0.2788(3) 0.3542(2) 0.0209(15) Uani 1 1 d . . . . .
O14 O -0.1292(5) 0.3322(3) 0.2296(2) 0.0237(15) Uani 1 1 d . . . . .
H14A H -0.1691 0.3091 0.2112 0.028 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
C1 O1 1.316(10) . ?
C1 C6 1.387(14) . ?
C1 C2 1.440(14) . ?
C2 C3 1.364(13) . ?
C2 O3 1.374(12) . ?
C3 C4 1.403(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.330(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.428(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.432(14) . ?
C7 N1 1.296(11) . ?
C7 H7 0.9500 . ?
C8 N1 1.475(12) . ?
C8 C9 1.535(12) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.496(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N2 1.459(12) . ?
C10 C11 1.471(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N3 1.485(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N3 1.309(12) . ?
C12 C14 1.435(14) . ?
C12 H12 0.9500 . ?
C13 O2 1.312(11) . ?
C13 C14 1.401(14) . ?
C13 C18 1.408(12) . ?
C14 C15 1.411(13) . ?
C15 C16 1.368(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.403(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.362(13) . ?
C17 H17 0.9500 . ?
C18 O4 1.357(11) . ?
C19 O3 1.428(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 O4 1.449(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O5 1.323(10) . ?
C21 C26 1.406(14) . ?
C21 C22 1.420(14) . ?
C22 C23 1.385(14) . ?
C22 O7 1.385(12) . ?
C23 C24 1.362(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(16) . ?
C24 H24 0.9500 . ?
C25 C26 1.408(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.425(14) . ?
C27 N4 1.298(11) . ?
C27 H27 0.9500 . ?
C28 N4 1.480(12) . ?
C28 C29 1.530(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N5 1.467(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N5 1.487(12) . ?
C30 C31 1.545(13) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N6 1.468(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N6 1.269(11) . ?
C32 C34 1.449(13) . ?
C32 H32 0.9500 . ?
C33 O6 1.329(10) . ?
C33 C34 1.403(12) . ?
C33 C38 1.411(12) . ?
C34 C35 1.389(12) . ?
C35 C36 1.379(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.400(14) . ?
C36 H36 0.9500 . ?
C37 C38 1.361(12) . ?
C37 H37 0.9500 . ?
C38 O8 1.382(11) . ?
C39 O7 1.414(13) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 O8 1.438(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 N7 1.488(11) . ?
C41 C42 1.505(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O9 1.409(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 N7 1.478(12) . ?
C43 C44 1.523(13) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O10 1.416(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 N7 1.486(11) . ?
C45 C46 1.500(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O11 1.432(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 N8 1.482(11) . ?
C47 C48 1.495(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 O12 1.433(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 N8 1.476(11) . ?
C49 C50 1.526(12) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 O13 1.412(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 N8 1.473(11) . ?
C51 C52 1.499(13) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O14 1.426(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.471(17) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 N15 1.107(15) . ?
C55 C56 1.458(19) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 N16 1.112(17) . ?
C57 C58 1.456(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 N17 1.134(8) . ?
Cl1 Cu2 2.612(3) . ?
Cl2 Cu3 2.622(3) . ?
Cu1 O5 1.901(6) . ?
Cu1 O1 1.912(6) . ?
Cu1 N4 1.961(8) . ?
Cu1 N1 1.972(8) . ?
Cu2 N3 1.930(9) . ?
Cu2 O9 1.931(6) . ?
Cu2 O2 1.940(6) . ?
Cu2 N2 2.043(7) . ?
Cu3 O12 1.934(6) . ?
Cu3 N6 1.951(8) . ?
Cu3 O6 1.954(6) . ?
Cu3 N5 2.049(7) . ?
Gd1 O13 2.286(6) . ?
Gd1 O10 2.309(6) . ?
Gd1 O9 2.357(6) . ?
Gd1 O2 2.412(6) . ?
Gd1 N9 2.431(8) . ?
Gd1 O11 2.458(6) . ?
Gd1 N7 2.570(7) . ?
Gd1 O4 2.620(6) . ?
Gd2 O10 2.279(6) . ?
Gd2 O13 2.296(6) . ?
Gd2 O12 2.335(6) . ?
Gd2 O6 2.356(6) . ?
Gd2 N12 2.444(8) . ?
Gd2 O14 2.523(6) . ?
Gd2 N8 2.548(7) . ?
Gd2 O8 2.569(6) . ?
N2 H2A 1.0000 . ?
N5 H5A 1.0000 . ?
N9 N10 1.173(11) . ?
N10 N11 1.183(11) . ?
N12 N13 1.090(11) . ?
N13 N14 1.200(12) . ?
O11 H11C 0.8500 . ?
O14 H14A 0.8501 . ?

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 C6 124.8(9) . . ?
O1 C1 C2 117.5(9) . . ?
C6 C1 C2 117.7(8) . . ?
C3 C2 O3 124.5(10) . . ?
C3 C2 C1 120.6(10) . . ?
O3 C2 C1 114.9(8) . . ?
C2 C3 C4 120.4(10) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.3(10) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.3(10) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 119.7(9) . . ?
C1 C6 C7 120.8(8) . . ?
C5 C6 C7 119.0(9) . . ?
N1 C7 C6 125.7(10) . . ?
N1 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
N1 C8 C9 108.5(7) . . ?
N1 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
N1 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N2 C9 C8 113.2(7) . . ?
N2 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
N2 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.8 . . ?
N2 C10 C11 111.0(9) . . ?
N2 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
N2 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 N3 105.5(9) . . ?
C10 C11 H11A 110.6 . . ?
N3 C11 H11A 110.6 . . ?
C10 C11 H11B 110.6 . . ?
N3 C11 H11B 110.6 . . ?
H11A C11 H11B 108.8 . . ?
N3 C12 C14 125.0(10) . . ?
N3 C12 H12 117.5 . . ?
C14 C12 H12 117.5 . . ?
O2 C13 C14 124.3(8) . . ?
O2 C13 C18 117.2(9) . . ?
C14 C13 C18 118.5(9) . . ?
C13 C14 C15 119.4(9) . . ?
C13 C14 C12 122.7(9) . . ?
C15 C14 C12 117.4(10) . . ?
C16 C15 C14 120.8(10) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.7(10) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 120.2(10) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
O4 C18 C17 124.7(9) . . ?
O4 C18 C13 114.0(9) . . ?
C17 C18 C13 121.4(10) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 C26 123.7(9) . . ?
O5 C21 C22 118.6(10) . . ?
C26 C21 C22 117.5(9) . . ?
C23 C22 O7 124.7(10) . . ?
C23 C22 C21 121.2(11) . . ?
O7 C22 C21 114.1(9) . . ?
C24 C23 C22 120.0(11) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.9(10) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C26 120.5(12) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 119.6(10) . . ?
C21 C26 C27 122.5(9) . . ?
C25 C26 C27 117.8(11) . . ?
N4 C27 C26 126.6(10) . . ?
N4 C27 H27 116.7 . . ?
C26 C27 H27 116.7 . . ?
N4 C28 C29 107.8(7) . . ?
N4 C28 H28A 110.2 . . ?
C29 C28 H28A 110.2 . . ?
N4 C28 H28B 110.2 . . ?
C29 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
N5 C29 C28 114.0(8) . . ?
N5 C29 H29A 108.8 . . ?
C28 C29 H29A 108.8 . . ?
N5 C29 H29B 108.8 . . ?
C28 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
N5 C30 C31 109.4(8) . . ?
N5 C30 H30A 109.8 . . ?
C31 C30 H30A 109.8 . . ?
N5 C30 H30B 109.8 . . ?
C31 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
N6 C31 C30 105.7(8) . . ?
N6 C31 H31A 110.6 . . ?
C30 C31 H31A 110.6 . . ?
N6 C31 H31B 110.6 . . ?
C30 C31 H31B 110.6 . . ?
H31A C31 H31B 108.7 . . ?
N6 C32 C34 124.4(9) . . ?
N6 C32 H32 117.8 . . ?
C34 C32 H32 117.8 . . ?
O6 C33 C34 123.8(8) . . ?
O6 C33 C38 118.0(8) . . ?
C34 C33 C38 118.2(8) . . ?
C35 C34 C33 119.7(9) . . ?
C35 C34 C32 117.5(9) . . ?
C33 C34 C32 122.8(8) . . ?
C36 C35 C34 121.4(10) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C37 119.0(9) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C38 C37 C36 120.4(9) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 O8 126.3(9) . . ?
C37 C38 C33 121.3(10) . . ?
O8 C38 C33 112.3(8) . . ?
O7 C39 H39A 109.5 . . ?
O7 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O7 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O8 C40 H40A 109.5 . . ?
O8 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O8 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N7 C41 C42 110.9(8) . . ?
N7 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
N7 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.0 . . ?
O9 C42 C41 110.9(7) . . ?
O9 C42 H42A 109.5 . . ?
C41 C42 H42A 109.5 . . ?
O9 C42 H42B 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
N7 C43 C44 110.1(8) . . ?
N7 C43 H43A 109.6 . . ?
C44 C43 H43A 109.6 . . ?
N7 C43 H43B 109.6 . . ?
C44 C43 H43B 109.6 . . ?
H43A C43 H43B 108.2 . . ?
O10 C44 C43 112.8(8) . . ?
O10 C44 H44A 109.0 . . ?
C43 C44 H44A 109.0 . . ?
O10 C44 H44B 109.0 . . ?
C43 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
N7 C45 C46 110.7(8) . . ?
N7 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
N7 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
O11 C46 C45 109.9(8) . . ?
O11 C46 H46A 109.7 . . ?
C45 C46 H46A 109.7 . . ?
O11 C46 H46B 109.7 . . ?
C45 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
N8 C47 C48 111.9(8) . . ?
N8 C47 H47A 109.2 . . ?
C48 C47 H47A 109.2 . . ?
N8 C47 H47B 109.2 . . ?
C48 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
O12 C48 C47 109.0(7) . . ?
O12 C48 H48A 109.9 . . ?
C47 C48 H48A 109.9 . . ?
O12 C48 H48B 109.9 . . ?
C47 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
N8 C49 C50 111.9(7) . . ?
N8 C49 H49A 109.2 . . ?
C50 C49 H49A 109.2 . . ?
N8 C49 H49B 109.2 . . ?
C50 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
O13 C50 C49 111.7(8) . . ?
O13 C50 H50A 109.3 . . ?
C49 C50 H50A 109.3 . . ?
O13 C50 H50B 109.3 . . ?
C49 C50 H50B 109.3 . . ?
H50A C50 H50B 107.9 . . ?
N8 C51 C52 111.0(7) . . ?
N8 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
N8 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
O14 C52 C51 109.9(7) . . ?
O14 C52 H52A 109.7 . . ?
C51 C52 H52A 109.7 . . ?
O14 C52 H52B 109.7 . . ?
C51 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N15 C54 C53 178.9(16) . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N16 C56 C55 178.6(15) . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N17 C58 C57 178(2) . . ?
O5 Cu1 O1 172.2(3) . . ?
O5 Cu1 N4 92.1(3) . . ?
O1 Cu1 N4 90.0(3) . . ?
O5 Cu1 N1 88.8(3) . . ?
O1 Cu1 N1 89.6(3) . . ?
N4 Cu1 N1 176.9(3) . . ?
N3 Cu2 O9 164.6(3) . . ?
N3 Cu2 O2 91.6(3) . . ?
O9 Cu2 O2 82.7(3) . . ?
N3 Cu2 N2 82.5(3) . . ?
O9 Cu2 N2 100.3(3) . . ?
O2 Cu2 N2 168.0(3) . . ?
N3 Cu2 Cl1 98.1(3) . . ?
O9 Cu2 Cl1 96.8(2) . . ?
O2 Cu2 Cl1 98.09(19) . . ?
N2 Cu2 Cl1 93.2(2) . . ?
O12 Cu3 N6 171.5(3) . . ?
O12 Cu3 O6 82.0(2) . . ?
N6 Cu3 O6 89.9(3) . . ?
O12 Cu3 N5 101.4(3) . . ?
N6 Cu3 N5 84.9(3) . . ?
O6 Cu3 N5 156.4(3) . . ?
O12 Cu3 Cl2 94.40(19) . . ?
N6 Cu3 Cl2 90.4(2) . . ?
O6 Cu3 Cl2 106.1(2) . . ?
N5 Cu3 Cl2 96.9(2) . . ?
O13 Gd1 O10 69.0(2) . . ?
O13 Gd1 O9 91.9(2) . . ?
O10 Gd1 O9 97.7(2) . . ?
O13 Gd1 O2 86.0(2) . . ?
O10 Gd1 O2 149.6(2) . . ?
O9 Gd1 O2 64.8(2) . . ?
O13 Gd1 N9 109.3(2) . . ?
O10 Gd1 N9 80.0(3) . . ?
O9 Gd1 N9 155.9(2) . . ?
O2 Gd1 N9 126.3(3) . . ?
O13 Gd1 O11 160.7(2) . . ?
O10 Gd1 O11 130.2(2) . . ?
O9 Gd1 O11 85.4(2) . . ?
O2 Gd1 O11 75.5(2) . . ?
N9 Gd1 O11 78.3(2) . . ?
O13 Gd1 N7 128.0(2) . . ?
O10 Gd1 N7 67.0(2) . . ?
O9 Gd1 N7 68.5(2) . . ?
O2 Gd1 N7 122.1(2) . . ?
N9 Gd1 N7 88.9(3) . . ?
O11 Gd1 N7 68.4(2) . . ?
O13 Gd1 O4 77.4(2) . . ?
O10 Gd1 O4 125.9(2) . . ?
O9 Gd1 O4 125.2(2) . . ?
O2 Gd1 O4 60.98(19) . . ?
N9 Gd1 O4 72.4(3) . . ?
O11 Gd1 O4 88.6(2) . . ?
N7 Gd1 O4 153.1(2) . . ?
O10 Gd2 O13 69.4(2) . . ?
O10 Gd2 O12 88.0(2) . . ?
O13 Gd2 O12 101.9(2) . . ?
O10 Gd2 O6 88.6(2) . . ?
O13 Gd2 O6 155.7(2) . . ?
O12 Gd2 O6 65.9(2) . . ?
O10 Gd2 N12 118.6(3) . . ?
O13 Gd2 N12 81.5(3) . . ?
O12 Gd2 N12 152.0(3) . . ?
O6 Gd2 N12 119.5(3) . . ?
O10 Gd2 O14 160.6(2) . . ?
O13 Gd2 O14 129.14(19) . . ?
O12 Gd2 O14 82.5(2) . . ?
O6 Gd2 O14 72.1(2) . . ?
N12 Gd2 O14 74.3(3) . . ?
O10 Gd2 N8 124.8(2) . . ?
O13 Gd2 N8 67.8(2) . . ?
O12 Gd2 N8 68.8(2) . . ?
O6 Gd2 N8 121.5(2) . . ?
N12 Gd2 N8 87.6(3) . . ?
O14 Gd2 N8 67.1(2) . . ?
O10 Gd2 O8 75.6(2) . . ?
O13 Gd2 O8 118.6(2) . . ?
O12 Gd2 O8 125.8(2) . . ?
O6 Gd2 O8 62.5(2) . . ?
N12 Gd2 O8 73.1(2) . . ?
O14 Gd2 O8 96.3(2) . . ?
N8 Gd2 O8 157.7(2) . . ?
C7 N1 C8 117.2(8) . . ?
C7 N1 Cu1 123.6(7) . . ?
C8 N1 Cu1 119.2(6) . . ?
C10 N2 C9 115.4(8) . . ?
C10 N2 Cu2 105.8(6) . . ?
C9 N2 Cu2 112.8(5) . . ?
C10 N2 H2A 107.5 . . ?
C9 N2 H2A 107.5 . . ?
Cu2 N2 H2A 107.5 . . ?
C12 N3 C11 117.4(9) . . ?
C12 N3 Cu2 126.3(7) . . ?
C11 N3 Cu2 116.0(7) . . ?
C27 N4 C28 117.2(8) . . ?
C27 N4 Cu1 123.7(8) . . ?
C28 N4 Cu1 119.0(6) . . ?
C29 N5 C30 110.9(7) . . ?
C29 N5 Cu3 113.6(5) . . ?
C30 N5 Cu3 108.2(5) . . ?
C29 N5 H5A 108.0 . . ?
C30 N5 H5A 108.0 . . ?
Cu3 N5 H5A 108.0 . . ?
C32 N6 C31 120.5(9) . . ?
C32 N6 Cu3 129.9(7) . . ?
C31 N6 Cu3 109.6(6) . . ?
C43 N7 C45 110.6(7) . . ?
C43 N7 C41 110.8(8) . . ?
C45 N7 C41 111.7(8) . . ?
C43 N7 Gd1 105.8(5) . . ?
C45 N7 Gd1 112.1(6) . . ?
C41 N7 Gd1 105.5(5) . . ?
C51 N8 C49 110.3(7) . . ?
C51 N8 C47 112.6(7) . . ?
C49 N8 C47 112.4(7) . . ?
C51 N8 Gd2 114.7(5) . . ?
C49 N8 Gd2 104.1(5) . . ?
C47 N8 Gd2 102.3(5) . . ?
N10 N9 Gd1 140.6(8) . . ?
N9 N10 N11 178.7(11) . . ?
N13 N12 Gd2 138.3(8) . . ?
N12 N13 N14 174.8(11) . . ?
C1 O1 Cu1 125.0(6) . . ?
C13 O2 Cu2 127.5(6) . . ?
C13 O2 Gd1 127.7(5) . . ?
Cu2 O2 Gd1 104.5(3) . . ?
C2 O3 C19 116.2(8) . . ?
C18 O4 C20 117.0(8) . . ?
C18 O4 Gd1 119.7(5) . . ?
C20 O4 Gd1 121.8(6) . . ?
C21 O5 Cu1 127.1(6) . . ?
C33 O6 Cu3 128.5(6) . . ?
C33 O6 Gd2 126.8(5) . . ?
Cu3 O6 Gd2 104.7(3) . . ?
C22 O7 C39 116.2(9) . . ?
C38 O8 C40 117.4(7) . . ?
C38 O8 Gd2 119.7(5) . . ?
C40 O8 Gd2 122.8(6) . . ?
C42 O9 Cu2 119.0(6) . . ?
C42 O9 Gd1 121.7(5) . . ?
Cu2 O9 Gd1 106.9(3) . . ?
C44 O10 Gd2 125.7(5) . . ?
C44 O10 Gd1 122.6(5) . . ?
Gd2 O10 Gd1 110.4(2) . . ?
C46 O11 Gd1 111.3(6) . . ?
C46 O11 H11C 116.1 . . ?
Gd1 O11 H11C 115.3 . . ?
C48 O12 Cu3 122.0(5) . . ?
C48 O12 Gd2 121.2(5) . . ?
Cu3 O12 Gd2 106.2(2) . . ?
C50 O13 Gd1 124.8(5) . . ?
C50 O13 Gd2 122.1(5) . . ?
Gd1 O13 Gd2 110.6(2) . . ?
C52 O14 Gd2 112.3(5) . . ?
C52 O14 H14A 114.8 . . ?
Gd2 O14 H14A 115.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -177.3(8) . . . . ?
C6 C1 C2 C3 2.9(14) . . . . ?
O1 C1 C2 O3 1.0(12) . . . . ?
C6 C1 C2 O3 -178.8(8) . . . . ?
O3 C2 C3 C4 179.6(9) . . . . ?
C1 C2 C3 C4 -2.3(15) . . . . ?
C2 C3 C4 C5 0.4(16) . . . . ?
C3 C4 C5 C6 1.0(16) . . . . ?
O1 C1 C6 C5 178.6(8) . . . . ?
C2 C1 C6 C5 -1.6(13) . . . . ?
O1 C1 C6 C7 -9.7(14) . . . . ?
C2 C1 C6 C7 170.2(8) . . . . ?
C4 C5 C6 C1 -0.3(15) . . . . ?
C4 C5 C6 C7 -172.2(10) . . . . ?
C1 C6 C7 N1 14.7(15) . . . . ?
C5 C6 C7 N1 -173.4(9) . . . . ?
N1 C8 C9 N2 136.3(8) . . . . ?
N2 C10 C11 N3 45.1(13) . . . . ?
O2 C13 C14 C15 -178.1(9) . . . . ?
C18 C13 C14 C15 2.8(14) . . . . ?
O2 C13 C14 C12 9.6(15) . . . . ?
C18 C13 C14 C12 -169.4(9) . . . . ?
N3 C12 C14 C13 -4.3(17) . . . . ?
N3 C12 C14 C15 -176.7(10) . . . . ?
C13 C14 C15 C16 -0.9(16) . . . . ?
C12 C14 C15 C16 171.7(10) . . . . ?
C14 C15 C16 C17 -2.3(18) . . . . ?
C15 C16 C17 C18 3.5(18) . . . . ?
C16 C17 C18 O4 177.0(10) . . . . ?
C16 C17 C18 C13 -1.6(17) . . . . ?
O2 C13 C18 O4 0.5(12) . . . . ?
C14 C13 C18 O4 179.6(8) . . . . ?
O2 C13 C18 C17 179.3(9) . . . . ?
C14 C13 C18 C17 -1.6(15) . . . . ?
O5 C21 C22 C23 -178.4(8) . . . . ?
C26 C21 C22 C23 5.0(14) . . . . ?
O5 C21 C22 O7 0.9(12) . . . . ?
C26 C21 C22 O7 -175.7(8) . . . . ?
O7 C22 C23 C24 179.7(9) . . . . ?
C21 C22 C23 C24 -1.2(15) . . . . ?
C22 C23 C24 C25 -1.9(17) . . . . ?
C23 C24 C25 C26 1.0(17) . . . . ?
O5 C21 C26 C25 177.7(9) . . . . ?
C22 C21 C26 C25 -5.9(13) . . . . ?
O5 C21 C26 C27 -6.4(14) . . . . ?
C22 C21 C26 C27 170.0(9) . . . . ?
C24 C25 C26 C21 3.0(15) . . . . ?
C24 C25 C26 C27 -173.0(10) . . . . ?
C21 C26 C27 N4 6.9(15) . . . . ?
C25 C26 C27 N4 -177.2(9) . . . . ?
N4 C28 C29 N5 145.0(8) . . . . ?
N5 C30 C31 N6 -49.1(11) . . . . ?
O6 C33 C34 C35 -178.8(8) . . . . ?
C38 C33 C34 C35 1.7(13) . . . . ?
O6 C33 C34 C32 1.6(14) . . . . ?
C38 C33 C34 C32 -177.8(8) . . . . ?
N6 C32 C34 C35 -174.4(9) . . . . ?
N6 C32 C34 C33 5.2(15) . . . . ?
C33 C34 C35 C36 -1.2(14) . . . . ?
C32 C34 C35 C36 178.4(9) . . . . ?
C34 C35 C36 C37 -0.4(15) . . . . ?
C35 C36 C37 C38 1.6(14) . . . . ?
C36 C37 C38 O8 178.7(9) . . . . ?
C36 C37 C38 C33 -1.0(14) . . . . ?
O6 C33 C38 C37 179.9(8) . . . . ?
C34 C33 C38 C37 -0.6(13) . . . . ?
O6 C33 C38 O8 0.1(11) . . . . ?
C34 C33 C38 O8 179.6(7) . . . . ?
N7 C41 C42 O9 -49.1(12) . . . . ?
N7 C43 C44 O10 -34.3(11) . . . . ?
N7 C45 C46 O11 -56.3(11) . . . . ?
N8 C47 C48 O12 -49.8(10) . . . . ?
N8 C49 C50 O13 -33.5(10) . . . . ?
N8 C51 C52 O14 -54.4(11) . . . . ?
C6 C7 N1 C8 -171.5(8) . . . . ?
C6 C7 N1 Cu1 9.8(13) . . . . ?
C9 C8 N1 C7 112.9(9) . . . . ?
C9 C8 N1 Cu1 -68.3(9) . . . . ?
C11 C10 N2 C9 79.7(11) . . . . ?
C11 C10 N2 Cu2 -45.7(10) . . . . ?
C8 C9 N2 C10 62.6(11) . . . . ?
C8 C9 N2 Cu2 -175.8(7) . . . . ?
C14 C12 N3 C11 175.1(10) . . . . ?
C14 C12 N3 Cu2 -11.5(16) . . . . ?
C10 C11 N3 C12 150.8(10) . . . . ?
C10 C11 N3 Cu2 -23.3(12) . . . . ?
C26 C27 N4 C28 -172.2(9) . . . . ?
C26 C27 N4 Cu1 9.9(14) . . . . ?
C29 C28 N4 C27 112.4(9) . . . . ?
C29 C28 N4 Cu1 -69.5(8) . . . . ?
C28 C29 N5 C30 60.1(10) . . . . ?
C28 C29 N5 Cu3 -177.8(6) . . . . ?
C31 C30 N5 C29 153.4(8) . . . . ?
C31 C30 N5 Cu3 28.1(9) . . . . ?
C34 C32 N6 C31 177.7(9) . . . . ?
C34 C32 N6 Cu3 -4.3(15) . . . . ?
C30 C31 N6 C32 -134.5(9) . . . . ?
C30 C31 N6 Cu3 47.1(9) . . . . ?
C44 C43 N7 C45 171.1(8) . . . . ?
C44 C43 N7 C41 -64.5(10) . . . . ?
C44 C43 N7 Gd1 49.4(9) . . . . ?
C46 C45 N7 C43 -89.8(10) . . . . ?
C46 C45 N7 C41 146.3(9) . . . . ?
C46 C45 N7 Gd1 28.1(10) . . . . ?
C42 C41 N7 C43 164.5(8) . . . . ?
C42 C41 N7 C45 -71.7(10) . . . . ?
C42 C41 N7 Gd1 50.4(9) . . . . ?
C52 C51 N8 C49 -87.7(9) . . . . ?
C52 C51 N8 C47 145.8(8) . . . . ?
C52 C51 N8 Gd2 29.4(9) . . . . ?
C50 C49 N8 C51 173.5(7) . . . . ?
C50 C49 N8 C47 -60.0(9) . . . . ?
C50 C49 N8 Gd2 50.0(8) . . . . ?
C48 C47 N8 C51 -67.2(9) . . . . ?
C48 C47 N8 C49 167.4(7) . . . . ?
C48 C47 N8 Gd2 56.4(8) . . . . ?
C6 C1 O1 Cu1 -20.1(12) . . . . ?
C2 C1 O1 Cu1 160.1(6) . . . . ?
C14 C13 O2 Cu2 1.3(13) . . . . ?
C18 C13 O2 Cu2 -179.6(6) . . . . ?
C14 C13 O2 Gd1 174.3(7) . . . . ?
C18 C13 O2 Gd1 -6.6(11) . . . . ?
C3 C2 O3 C19 -10.6(14) . . . . ?
C1 C2 O3 C19 171.2(8) . . . . ?
C17 C18 O4 C20 19.6(14) . . . . ?
C13 C18 O4 C20 -161.7(9) . . . . ?
C17 C18 O4 Gd1 -173.9(8) . . . . ?
C13 C18 O4 Gd1 4.8(10) . . . . ?
C26 C21 O5 Cu1 -11.6(13) . . . . ?
C22 C21 O5 Cu1 172.1(6) . . . . ?
C34 C33 O6 Cu3 -8.8(12) . . . . ?
C38 C33 O6 Cu3 170.6(6) . . . . ?
C34 C33 O6 Gd2 173.0(6) . . . . ?
C38 C33 O6 Gd2 -7.6(11) . . . . ?
C23 C22 O7 C39 -12.1(14) . . . . ?
C21 C22 O7 C39 168.7(9) . . . . ?
C37 C38 O8 C40 10.6(13) . . . . ?
C33 C38 O8 C40 -169.6(7) . . . . ?
C37 C38 O8 Gd2 -173.6(7) . . . . ?
C33 C38 O8 Gd2 6.2(9) . . . . ?
C41 C42 O9 Cu2 157.9(7) . . . . ?
C41 C42 O9 Gd1 20.8(11) . . . . ?
C43 C44 O10 Gd2 163.7(6) . . . . ?
C43 C44 O10 Gd1 -2.6(10) . . . . ?
C45 C46 O11 Gd1 56.3(9) . . . . ?
C47 C48 O12 Cu3 154.0(6) . . . . ?
C47 C48 O12 Gd2 14.2(10) . . . . ?
C49 C50 O13 Gd1 155.2(6) . . . . ?
C49 C50 O13 Gd2 -5.2(9) . . . . ?
C51 C52 O14 Gd2 52.5(9) . . . . ?

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
O14 H14A Cl2 0.85 2.29 3.057(7) 149.8 .
O11 H11C Cl1 0.85 2.23 3.038(7) 158.1 .
N5 H5A O3 1.00 2.16 3.092(10) 154.0 .
N5 H5A O1 1.00 2.59 3.253(10) 123.4 .
N2 H2A O7 1.00 2.34 3.201(10) 143.5 .
N2 H2A O5 1.00 2.50 3.244(10) 130.5 .

_refine_diff_density_max         0.948
_refine_diff_density_min         -1.759
_refine_diff_density_rms         0.168

# start Validation Reply Form
_vrf_PLAT910_complex_3           
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min)          11 Note   
RESPONSE: Theta min = 2.7453 deg. The theta value of the missing reflections 
are less than 2.7453 deg. and therefore reflections were excluded.                                           
;


_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_complex_1
_database_code_depnum_ccdc_archive 'CCDC 1895397'
loop_
_audit_author_name
_audit_author_address
'Hui-Sheng Wang'
;Wuhan Institute of Technology
China
;
_audit_update_record             
;
2019-04-16 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H83 Cl2 Cu3 Ho2 N17 O15'
_chemical_formula_weight         1849.79

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'
Cl Cl 0.1484 0.1585 '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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.3525(4)
_cell_length_b                   20.1759(8)
_cell_length_c                   28.1711(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.0180(10)
_cell_angle_gamma                90
_cell_volume                     7019.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.9640
_cell_measurement_theta_max      25.3712

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_F_000             3700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    3.273
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5883
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40181
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.893
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             12322
_reflns_number_gt                8922
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0235P)²+19.7556P] 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         12322
_refine_ls_number_parameters     882
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.0832
_refine_ls_wR_factor_gt          0.0762
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.031
_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 0.5380(5) 0.5091(3) 0.6524(2) 0.0179(14) Uani 1 1 d . . . . .
C2 C 0.4667(6) 0.5245(3) 0.6133(2) 0.0252(16) Uani 1 1 d . . . . .
C3 C 0.5034(6) 0.5278(3) 0.5677(3) 0.0360(18) Uani 1 1 d . . . . .
H3 H 0.4539 0.5364 0.5422 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6136(6) 0.5187(4) 0.5582(3) 0.040(2) Uani 1 1 d . . . . .
H4 H 0.6385 0.5209 0.5266 0.048 Uiso 1 1 calc R U . . .
C5 C 0.6841(6) 0.5065(3) 0.5946(3) 0.0342(18) Uani 1 1 d . . . . .
H5 H 0.7589 0.5016 0.5882 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6486(5) 0.5010(3) 0.6421(2) 0.0239(16) Uani 1 1 d . . . . .
C7 C 0.7281(5) 0.4958(3) 0.6790(2) 0.0256(16) Uani 1 1 d . . . . .
H7 H 0.8015 0.5007 0.6702 0.031 Uiso 1 1 calc R U . . .
C8 C 0.8010(5) 0.4917(3) 0.7571(2) 0.0251(16) Uani 1 1 d . . . . .
H8A H 0.8686 0.5000 0.7397 0.030 Uiso 1 1 calc R U . . .
H8B H 0.8100 0.4503 0.7756 0.030 Uiso 1 1 calc R U . . .
C9 C 0.7781(5) 0.5497(3) 0.7906(2) 0.0252(16) Uani 1 1 d . . . . .
H9A H 0.8204 0.5887 0.7802 0.030 Uiso 1 1 calc R U . . .
H9B H 0.7004 0.5614 0.7877 0.030 Uiso 1 1 calc R U . . .
C10 C 0.9185(6) 0.5218(4) 0.8513(3) 0.050(2) Uani 1 1 d . . . . .
H10A H 0.9243 0.4939 0.8801 0.061 Uiso 1 1 calc R U . . .
H10B H 0.9482 0.4962 0.8245 0.061 Uiso 1 1 calc R U . . .
C11 C 0.9798(7) 0.5787(5) 0.8579(4) 0.075(3) Uani 1 1 d . U . . .
H11A H 0.9960 0.5987 0.8268 0.090 Uiso 1 1 calc R U . . .
H11B H 1.0493 0.5673 0.8739 0.090 Uiso 1 1 calc R U . . .
C12 C 0.9714(6) 0.6706(4) 0.9127(4) 0.055(3) Uani 1 1 d . . . . .
H12 H 1.0478 0.6660 0.9151 0.066 Uiso 1 1 calc R U . . .
C13 C 0.8109(5) 0.7371(3) 0.9360(2) 0.0197(15) Uani 1 1 d . . . . .
C14 C 0.9231(5) 0.7253(3) 0.9374(3) 0.0286(17) Uani 1 1 d . . . . .
C15 C 0.9926(5) 0.7703(4) 0.9610(3) 0.0345(18) Uani 1 1 d . . . . .
H15 H 1.0679 0.7609 0.9634 0.041 Uiso 1 1 calc R U . . .
C16 C 0.9538(6) 0.8267(4) 0.9804(3) 0.049(2) Uani 1 1 d . . . . .
H16 H 1.0018 0.8569 0.9958 0.059 Uiso 1 1 calc R U . . .
C17 C 0.8428(6) 0.8404(4) 0.9776(3) 0.042(2) Uani 1 1 d . . . . .
H17 H 0.8158 0.8804 0.9907 0.050 Uiso 1 1 calc R U . . .
C18 C 0.7728(5) 0.7966(3) 0.9560(2) 0.0241(15) Uani 1 1 d . . . . .
C19 C 0.2887(6) 0.5588(4) 0.5895(3) 0.049(2) Uani 1 1 d . . . . .
H19A H 0.2847 0.5270 0.5633 0.074 Uiso 1 1 calc R U . . .
H19B H 0.3155 0.6014 0.5778 0.074 Uiso 1 1 calc R U . . .
H19C H 0.2164 0.5649 0.6027 0.074 Uiso 1 1 calc R U . . .
C20 C 0.6215(6) 0.8697(3) 0.9570(3) 0.044(2) Uani 1 1 d . . . . .
H20A H 0.6598 0.8997 0.9356 0.066 Uiso 1 1 calc R U . . .
H20B H 0.6329 0.8841 0.9899 0.066 Uiso 1 1 calc R U . . .
H20C H 0.5439 0.8704 0.9491 0.066 Uiso 1 1 calc R U . . .
C21 C 0.5971(6) 0.3797(3) 0.8321(2) 0.0282(17) Uani 1 1 d . . . . .
C22 C 0.6672(6) 0.3557(3) 0.8686(2) 0.0288(17) Uani 1 1 d . . . . .
C23 C 0.6333(7) 0.3070(3) 0.8997(3) 0.039(2) Uani 1 1 d . . . . .
H23 H 0.6815 0.2906 0.9236 0.046 Uiso 1 1 calc R U . . .
C24 C 0.5280(7) 0.2822(4) 0.8958(3) 0.045(2) Uani 1 1 d . . . . .
H24 H 0.5054 0.2484 0.9169 0.054 Uiso 1 1 calc R U . . .
C25 C 0.4575(7) 0.3055(3) 0.8623(2) 0.0374(19) Uani 1 1 d . . . . .
H25 H 0.3861 0.2882 0.8605 0.045 Uiso 1 1 calc R U . . .
C26 C 0.4893(6) 0.3553(3) 0.8303(2) 0.0267(16) Uani 1 1 d . . . . .
C27 C 0.4083(5) 0.3838(3) 0.7992(2) 0.0276(17) Uani 1 1 d . . . . .
H27 H 0.3362 0.3683 0.8028 0.033 Uiso 1 1 calc R U . . .
C28 C 0.3253(5) 0.4563(3) 0.7440(2) 0.0227(15) Uani 1 1 d . . . . .
H28A H 0.2603 0.4312 0.7536 0.027 Uiso 1 1 calc R U . . .
H28B H 0.3311 0.4538 0.7091 0.027 Uiso 1 1 calc R U . . .
C29 C 0.3161(5) 0.5291(3) 0.7600(2) 0.0236(15) Uani 1 1 d . . . . .
H29A H 0.2700 0.5312 0.7883 0.028 Uiso 1 1 calc R U . . .
H29B H 0.3890 0.5453 0.7694 0.028 Uiso 1 1 calc R U . . .
C30 C 0.1594(5) 0.5533(3) 0.7089(3) 0.0317(18) Uani 1 1 d . . . . .
H30A H 0.1217 0.5343 0.7365 0.038 Uiso 1 1 calc R U . . .
H30B H 0.1627 0.5188 0.6840 0.038 Uiso 1 1 calc R U . . .
C31 C 0.0969(5) 0.6132(3) 0.6901(3) 0.0329(18) Uani 1 1 d . . . . .
H31A H 0.1252 0.6274 0.6591 0.040 Uiso 1 1 calc R U . . .
H31B H 0.0190 0.6026 0.6862 0.040 Uiso 1 1 calc R U . . .
C32 C 0.0339(5) 0.6995(3) 0.7399(2) 0.0250(16) Uani 1 1 d . . . . .
H32 H -0.0352 0.6911 0.7258 0.030 Uiso 1 1 calc R U . . .
C33 C 0.1400(5) 0.7699(3) 0.7972(2) 0.0185(14) Uani 1 1 d . . . . .
C34 C 0.0413(5) 0.7505(3) 0.7760(2) 0.0216(15) Uani 1 1 d . . . . .
C35 C -0.0550(5) 0.7809(3) 0.7912(3) 0.0333(18) Uani 1 1 d . . . . .
H35 H -0.1222 0.7682 0.7770 0.040 Uiso 1 1 calc R U . . .
C36 C -0.0532(5) 0.8281(3) 0.8258(3) 0.0349(19) Uani 1 1 d . . . . .
H36 H -0.1189 0.8484 0.8351 0.042 Uiso 1 1 calc R U . . .
C37 C 0.0436(5) 0.8469(3) 0.8478(2) 0.0257(16) Uani 1 1 d . . . . .
H37 H 0.0442 0.8791 0.8724 0.031 Uiso 1 1 calc R U . . .
C38 C 0.1383(5) 0.8181(3) 0.8334(2) 0.0200(15) Uani 1 1 d . . . . .
C39 C 0.8349(7) 0.3697(4) 0.9105(3) 0.056(3) Uani 1 1 d . . . . .
H39A H 0.8486 0.3218 0.9119 0.084 Uiso 1 1 calc R U . . .
H39B H 0.7980 0.3837 0.9393 0.084 Uiso 1 1 calc R U . . .
H39C H 0.9039 0.3933 0.9082 0.084 Uiso 1 1 calc R U . . .
C40 C 0.2483(5) 0.8738(3) 0.8929(2) 0.0312(17) Uani 1 1 d . . . . .
H40A H 0.2058 0.8538 0.9182 0.047 Uiso 1 1 calc R U . . .
H40B H 0.2200 0.9181 0.8856 0.047 Uiso 1 1 calc R U . . .
H40C H 0.3242 0.8773 0.9033 0.047 Uiso 1 1 calc R U . . .
C41 C 0.4324(5) 0.5696(3) 0.8801(3) 0.0291(17) Uani 1 1 d . . . . .
H41A H 0.3976 0.5946 0.8537 0.035 Uiso 1 1 calc R U . . .
H41B H 0.3949 0.5265 0.8828 0.035 Uiso 1 1 calc R U . . .
C42 C 0.5507(5) 0.5580(3) 0.8691(3) 0.0274(17) Uani 1 1 d . . . . .
H42A H 0.5812 0.5244 0.8912 0.033 Uiso 1 1 calc R U . . .
H42B H 0.5571 0.5408 0.8364 0.033 Uiso 1 1 calc R U . . .
C43 C 0.3109(5) 0.6346(3) 0.9281(3) 0.0299(17) Uani 1 1 d . . . . .
H43A H 0.3022 0.6559 0.9595 0.036 Uiso 1 1 calc R U . . .
H43B H 0.2575 0.5982 0.9253 0.036 Uiso 1 1 calc R U . . .
C44 C 0.2891(5) 0.6858(3) 0.8887(2) 0.0257(16) Uani 1 1 d . . . . .
H44A H 0.2609 0.6628 0.8600 0.031 Uiso 1 1 calc R U . . .
H44B H 0.2332 0.7174 0.8992 0.031 Uiso 1 1 calc R U . . .
C45 C 0.4502(6) 0.5671(3) 0.9669(3) 0.0335(18) Uani 1 1 d . . . . .
H45A H 0.5005 0.5313 0.9578 0.040 Uiso 1 1 calc R U . . .
H45B H 0.3840 0.5462 0.9795 0.040 Uiso 1 1 calc R U . . .
C46 C 0.5022(6) 0.6090(3) 1.0047(3) 0.0339(18) Uani 1 1 d . . . . .
H46A H 0.4488 0.6412 1.0169 0.041 Uiso 1 1 calc R U . . .
H46B H 0.5265 0.5806 1.0315 0.041 Uiso 1 1 calc R U . . .
C47 C 0.6011(5) 0.7077(3) 0.7596(2) 0.0240(15) Uani 1 1 d . . . . .
H47A H 0.6260 0.6948 0.7919 0.029 Uiso 1 1 calc R U . . .
H47B H 0.6616 0.7006 0.7376 0.029 Uiso 1 1 calc R U . . .
C48 C 0.5048(5) 0.6645(3) 0.7444(2) 0.0218(15) Uani 1 1 d . . . . .
H48A H 0.4914 0.6692 0.7098 0.026 Uiso 1 1 calc R U . . .
H48B H 0.5213 0.6174 0.7512 0.026 Uiso 1 1 calc R U . . .
C49 C 0.6499(5) 0.8203(3) 0.7845(2) 0.0208(15) Uani 1 1 d . . . . .
H49A H 0.6257 0.8671 0.7829 0.025 Uiso 1 1 calc R U . . .
H49B H 0.7206 0.8171 0.7687 0.025 Uiso 1 1 calc R U . . .
C50 C 0.6635(5) 0.7998(3) 0.8366(2) 0.0216(15) Uani 1 1 d . . . . .
H50A H 0.7182 0.7641 0.8394 0.026 Uiso 1 1 calc R U . . .
H50B H 0.6895 0.8382 0.8556 0.026 Uiso 1 1 calc R U . . .
C51 C 0.5515(5) 0.8046(3) 0.7110(2) 0.0262(16) Uani 1 1 d . . . . .
H51A H 0.5296 0.7679 0.6895 0.031 Uiso 1 1 calc R U . . .
H51B H 0.6195 0.8238 0.6990 0.031 Uiso 1 1 calc R U . . .
C52 C 0.4635(5) 0.8575(3) 0.7106(3) 0.0286(17) Uani 1 1 d . . . . .
H52A H 0.4888 0.8970 0.7284 0.034 Uiso 1 1 calc R U . . .
H52B H 0.4462 0.8710 0.6776 0.034 Uiso 1 1 calc R U . . .
C53 C 0.1532(7) 0.8234(4) 0.1119(3) 0.052(2) Uani 1 1 d . . . . .
H53A H 0.1145 0.7830 0.1210 0.078 Uiso 1 1 calc R U . . .
H53B H 0.1864 0.8167 0.0809 0.078 Uiso 1 1 calc R U . . .
H53C H 0.1023 0.8605 0.1100 0.078 Uiso 1 1 calc R U . . .
C54 C 0.2378(8) 0.8380(4) 0.1476(3) 0.046(2) Uani 1 1 d . . . . .
C55 C 0.5535(7) 0.0992(4) 0.9429(3) 0.049(2) Uani 1 1 d . . . . .
H55A H 0.6046 0.1041 0.9169 0.074 Uiso 1 1 calc R U . . .
H55B H 0.5343 0.1430 0.9551 0.074 Uiso 1 1 calc R U . . .
H55C H 0.4880 0.0767 0.9311 0.074 Uiso 1 1 calc R U . . .
C56 C 0.6033(7) 0.0600(4) 0.9808(4) 0.050(2) Uani 1 1 d . . . . .
C57 C 0.3172(10) 0.8503(7) 0.5640(5) 0.109(5) Uani 1 1 d . . . . .
H57A H 0.2430 0.8372 0.5555 0.164 Uiso 1 1 calc R U . . .
H57B H 0.3543 0.8133 0.5799 0.164 Uiso 1 1 calc R U . . .
H57C H 0.3561 0.8622 0.5352 0.164 Uiso 1 1 calc R U . . .
C58 C 0.3147(10) 0.9066(7) 0.5956(5) 0.086(4) Uani 1 1 d . U . . .
Cl1 Cl 0.7553(2) 0.53753(11) 0.95986(8) 0.0498(9) Uani 0.866(9) 1 d . . P A 1
Cl2 Cl 0.31068(19) 0.72223(11) 0.66043(9) 0.0535(9) Uani 0.866(9) 1 d . . P A 1
Cl3 Cl 0.0463(11) 0.5525(9) 0.9857(6) 0.153(6) Uani 0.27 1 d . U P B 2
Cu1 Cu 0.56531(6) 0.45829(4) 0.74671(3) 0.02072(18) Uani 1 1 d . . . . .
Cu2 Cu 0.76433(6) 0.61266(4) 0.88544(3) 0.02441(19) Uani 1 1 d . . . . .
Cu3 Cu 0.26605(6) 0.67076(4) 0.74349(3) 0.02077(19) Uani 1 1 d . . . . .
Ho1 Ho 0.54563(2) 0.70754(2) 0.91658(2) 0.01653(8) Uani 1 1 d . . . . .
Ho2 Ho 0.40612(2) 0.78186(2) 0.81142(2) 0.01556(8) Uani 1 1 d . . . . .
N1 N 0.7097(4) 0.4850(2) 0.7234(2) 0.0229(13) Uani 1 1 d . . . . .
N2 N 0.8046(4) 0.5363(3) 0.8413(2) 0.0275(14) Uani 1 1 d . . . . .
H2A H 0.7663 0.5005 0.8500 0.033 Uiso 1 1 d R U . . .
N3 N 0.9194(5) 0.6275(3) 0.8875(3) 0.052(2) Uani 1 1 d . . . . .
N4 N 0.4229(4) 0.4280(2) 0.76696(19) 0.0222(13) Uani 1 1 d . . . . .
N5 N 0.2707(4) 0.5733(2) 0.72337(19) 0.0204(12) Uani 1 1 d . . . . .
H5A H 0.3125 0.5702 0.6976 0.025 Uiso 1 1 d R U . . .
N6 N 0.1131(4) 0.6652(3) 0.7257(2) 0.0258(13) Uani 1 1 d . . . . .
N7 N 0.4217(4) 0.6072(2) 0.92485(19) 0.0215(12) Uani 1 1 d . . . . .
N8 N 0.5707(4) 0.7783(2) 0.75945(17) 0.0162(11) Uani 1 1 d . . . . .
N9 N 0.4446(5) 0.7624(3) 0.9764(2) 0.0305(14) Uani 1 1 d . . . . .
N10 N 0.3544(5) 0.7729(3) 0.98846(19) 0.0253(13) Uani 1 1 d . . . . .
N11 N 0.2671(5) 0.7828(3) 1.0014(2) 0.0374(15) Uani 1 1 d . . . . .
N12 N 0.4388(4) 0.8978(3) 0.8202(2) 0.0275(14) Uani 1 1 d . . . . .
N13 N 0.4845(4) 0.9365(3) 0.8445(2) 0.0246(13) Uani 1 1 d . . . . .
N14 N 0.5271(5) 0.9767(3) 0.8673(3) 0.0480(19) Uani 1 1 d . . . . .
N15 N 0.3020(6) 0.8502(4) 0.1748(3) 0.062(2) Uani 1 1 d . . . . .
N16 N 0.6442(7) 0.0294(5) 1.0096(3) 0.077(3) Uani 1 1 d . . . . .
N17 N 0.3139(9) 0.9497(6) 0.6222(4) 0.111(4) Uani 1 1 d . . . . .
O1 O 0.4976(3) 0.5041(2) 0.69441(15) 0.0227(10) Uani 1 1 d . . . . .
O2 O 0.7375(3) 0.6974(2) 0.91589(16) 0.0239(10) Uani 1 1 d . . . . .
O3 O 0.3610(4) 0.5343(2) 0.62588(17) 0.0327(12) Uani 1 1 d . . . . .
O4 O 0.6622(3) 0.8040(2) 0.95148(16) 0.0238(10) Uani 1 1 d . . . . .
O5 O 0.6349(3) 0.4246(2) 0.80234(16) 0.0262(11) Uani 1 1 d . . . . .
O6 O 0.2354(3) 0.7458(2) 0.78538(16) 0.0221(10) Uani 1 1 d . . . . .
O7 O 0.7685(4) 0.3844(2) 0.87002(17) 0.0374(13) Uani 1 1 d . . . . .
O8 O 0.2409(3) 0.8329(2) 0.85110(16) 0.0232(10) Uani 1 1 d . . . . .
O9 O 0.6096(3) 0.6178(2) 0.87382(16) 0.0233(10) Uani 1 1 d . . . . .
O10 O 0.3840(3) 0.7209(2) 0.87731(15) 0.0211(10) Uani 1 1 d . . . . .
O11 O 0.5925(3) 0.6437(2) 0.98627(15) 0.0265(11) Uani 1 1 d . . . . .
H11C H 0.6497 0.6207 0.9840 0.032 Uiso 1 1 d R U . . .
O12 O 0.4113(3) 0.68393(19) 0.76925(15) 0.0180(10) Uani 1 1 d . . . . .
O13 O 0.5635(3) 0.77717(19) 0.85469(14) 0.0161(9) Uani 1 1 d . . . . .
O14 O 0.3692(3) 0.8306(2) 0.73228(15) 0.0233(10) Uani 1 1 d . . . . .
H14A H 0.3285 0.8077 0.7140 0.028 Uiso 1 1 d R U . . .
O15 O 0.7553(2) 0.53753(11) 0.95986(8) 0.0498(9) Uani 0.134(9) 1 d . . P A 2
O16 O 0.31068(19) 0.72223(11) 0.66043(9) 0.0535(9) Uani 0.134(9) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.296(7) . ?
C1 C6 1.411(9) . ?
C1 C2 1.434(9) . ?
C2 C3 1.371(9) . ?
C2 O3 1.374(8) . ?
C3 C4 1.403(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.356(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.419(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.421(9) . ?
C7 N1 1.293(8) . ?
C7 H7 0.9500 . ?
C8 N1 1.467(8) . ?
C8 C9 1.534(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.484(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.386(11) . ?
C10 N2 1.459(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N3 1.498(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N3 1.287(10) . ?
C12 C14 1.439(10) . ?
C12 H12 0.9500 . ?
C13 O2 1.328(7) . ?
C13 C14 1.407(8) . ?
C13 C18 1.411(8) . ?
C14 C15 1.408(9) . ?
C15 C16 1.354(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.370(9) . ?
C17 H17 0.9500 . ?
C18 O4 1.378(7) . ?
C19 O3 1.436(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 O4 1.427(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O5 1.324(7) . ?
C21 C22 1.419(9) . ?
C21 C26 1.419(9) . ?
C22 O7 1.378(8) . ?
C22 C23 1.386(10) . ?
C23 C24 1.396(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.355(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.411(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.439(9) . ?
C27 N4 1.287(8) . ?
C27 H27 0.9500 . ?
C28 N4 1.472(8) . ?
C28 C29 1.541(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N5 1.468(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N5 1.482(8) . ?
C30 C31 1.524(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N6 1.462(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N6 1.268(8) . ?
C32 C34 1.448(9) . ?
C32 H32 0.9500 . ?
C33 O6 1.323(7) . ?
C33 C34 1.404(8) . ?
C33 C38 1.409(9) . ?
C34 C35 1.411(9) . ?
C35 C36 1.364(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.374(8) . ?
C37 H37 0.9500 . ?
C38 O8 1.387(7) . ?
C39 O7 1.424(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 O8 1.439(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 N7 1.480(8) . ?
C41 C42 1.517(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O9 1.415(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 N7 1.480(8) . ?
C43 C44 1.537(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O10 1.410(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 N7 1.474(8) . ?
C45 C46 1.496(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O11 1.423(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 N8 1.472(7) . ?
C47 C48 1.530(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 O12 1.416(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 N8 1.467(8) . ?
C49 C50 1.531(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 O13 1.420(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 N8 1.480(8) . ?
C51 C52 1.524(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O14 1.431(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.466(13) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 N15 1.121(11) . ?
C55 C56 1.456(12) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 N16 1.132(11) . ?
C57 C58 1.445(17) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 N17 1.148(16) . ?
Cl1 Cu2 2.591(2) . ?
Cl2 Cu3 2.627(3) . ?
Cu1 O5 1.900(4) . ?
Cu1 O1 1.919(4) . ?
Cu1 N4 1.957(5) . ?
Cu1 N1 1.987(5) . ?
Cu2 O9 1.936(4) . ?
Cu2 N3 1.938(6) . ?
Cu2 O2 1.944(4) . ?
Cu2 N2 2.046(5) . ?
Cu3 O12 1.942(4) . ?
Cu3 N6 1.949(5) . ?
Cu3 O6 1.961(4) . ?
Cu3 N5 2.047(5) . ?
Ho1 O13 2.253(4) . ?
Ho1 O10 2.282(4) . ?
Ho1 O9 2.321(4) . ?
Ho1 O2 2.380(4) . ?
Ho1 N9 2.388(5) . ?
Ho1 O11 2.410(4) . ?
Ho1 N7 2.551(5) . ?
Ho1 O4 2.603(4) . ?
Ho2 O10 2.248(4) . ?
Ho2 O13 2.278(4) . ?
Ho2 O12 2.307(4) . ?
Ho2 O6 2.336(4) . ?
Ho2 N12 2.386(5) . ?
Ho2 O14 2.471(4) . ?
Ho2 N8 2.527(4) . ?
Ho2 O8 2.561(4) . ?
N2 H2A 0.8999 . ?
N5 H5A 0.9001 . ?
N9 N10 1.189(7) . ?
N10 N11 1.162(7) . ?
N12 N13 1.177(8) . ?
N13 N14 1.153(8) . ?
O11 H11C 0.8500 . ?
O14 H14A 0.8501 . ?

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 C6 124.8(6) . . ?
O1 C1 C2 118.5(6) . . ?
C6 C1 C2 116.7(6) . . ?
C3 C2 O3 124.6(6) . . ?
C3 C2 C1 121.5(6) . . ?
O3 C2 C1 113.9(6) . . ?
C2 C3 C4 120.6(7) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.5(7) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.4(7) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 120.2(6) . . ?
C1 C6 C7 121.0(6) . . ?
C5 C6 C7 118.3(6) . . ?
N1 C7 C6 126.1(6) . . ?
N1 C7 H7 116.9 . . ?
C6 C7 H7 116.9 . . ?
N1 C8 C9 108.7(5) . . ?
N1 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
N1 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.3 . . ?
N2 C9 C8 114.4(5) . . ?
N2 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
N2 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 N2 112.4(7) . . ?
C11 C10 H10A 109.1 . . ?
N2 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
N2 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 N3 110.1(7) . . ?
C10 C11 H11A 109.6 . . ?
N3 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
N3 C11 H11B 109.6 . . ?
H11A C11 H11B 108.2 . . ?
N3 C12 C14 125.3(7) . . ?
N3 C12 H12 117.4 . . ?
C14 C12 H12 117.4 . . ?
O2 C13 C14 125.0(6) . . ?
O2 C13 C18 117.0(5) . . ?
C14 C13 C18 117.9(6) . . ?
C13 C14 C15 119.7(6) . . ?
C13 C14 C12 122.2(6) . . ?
C15 C14 C12 117.9(6) . . ?
C16 C15 C14 121.0(6) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 119.8(7) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.5(6) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 O4 126.0(6) . . ?
C17 C18 C13 120.9(6) . . ?
O4 C18 C13 113.0(5) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 C22 118.3(6) . . ?
O5 C21 C26 123.8(6) . . ?
C22 C21 C26 117.9(6) . . ?
O7 C22 C23 124.3(7) . . ?
O7 C22 C21 114.8(6) . . ?
C23 C22 C21 120.9(7) . . ?
C22 C23 C24 119.7(7) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 121.1(7) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 120.6(7) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 119.7(7) . . ?
C25 C26 C27 118.4(6) . . ?
C21 C26 C27 121.6(6) . . ?
N4 C27 C26 127.0(6) . . ?
N4 C27 H27 116.5 . . ?
C26 C27 H27 116.5 . . ?
N4 C28 C29 107.8(5) . . ?
N4 C28 H28A 110.1 . . ?
C29 C28 H28A 110.1 . . ?
N4 C28 H28B 110.1 . . ?
C29 C28 H28B 110.1 . . ?
H28A C28 H28B 108.5 . . ?
N5 C29 C28 113.8(5) . . ?
N5 C29 H29A 108.8 . . ?
C28 C29 H29A 108.8 . . ?
N5 C29 H29B 108.8 . . ?
C28 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
N5 C30 C31 109.9(5) . . ?
N5 C30 H30A 109.7 . . ?
C31 C30 H30A 109.7 . . ?
N5 C30 H30B 109.7 . . ?
C31 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
N6 C31 C30 105.6(6) . . ?
N6 C31 H31A 110.6 . . ?
C30 C31 H31A 110.6 . . ?
N6 C31 H31B 110.6 . . ?
C30 C31 H31B 110.6 . . ?
H31A C31 H31B 108.8 . . ?
N6 C32 C34 124.7(6) . . ?
N6 C32 H32 117.6 . . ?
C34 C32 H32 117.6 . . ?
O6 C33 C34 124.2(6) . . ?
O6 C33 C38 117.4(5) . . ?
C34 C33 C38 118.4(5) . . ?
C33 C34 C35 118.7(6) . . ?
C33 C34 C32 122.7(6) . . ?
C35 C34 C32 118.6(6) . . ?
C36 C35 C34 121.2(6) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 120.9(6) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C38 C37 C36 118.8(7) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C37 C38 O8 125.4(6) . . ?
C37 C38 C33 122.0(6) . . ?
O8 C38 C33 112.6(5) . . ?
O7 C39 H39A 109.5 . . ?
O7 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O7 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O8 C40 H40A 109.5 . . ?
O8 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O8 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N7 C41 C42 110.7(5) . . ?
N7 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
N7 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
O9 C42 C41 110.2(5) . . ?
O9 C42 H42A 109.6 . . ?
C41 C42 H42A 109.6 . . ?
O9 C42 H42B 109.6 . . ?
C41 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
N7 C43 C44 110.9(5) . . ?
N7 C43 H43A 109.5 . . ?
C44 C43 H43A 109.5 . . ?
N7 C43 H43B 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
O10 C44 C43 111.5(5) . . ?
O10 C44 H44A 109.3 . . ?
C43 C44 H44A 109.3 . . ?
O10 C44 H44B 109.3 . . ?
C43 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
N7 C45 C46 110.8(5) . . ?
N7 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
N7 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
O11 C46 C45 110.3(6) . . ?
O11 C46 H46A 109.6 . . ?
C45 C46 H46A 109.6 . . ?
O11 C46 H46B 109.6 . . ?
C45 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
N8 C47 C48 110.7(5) . . ?
N8 C47 H47A 109.5 . . ?
C48 C47 H47A 109.5 . . ?
N8 C47 H47B 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
O12 C48 C47 109.9(5) . . ?
O12 C48 H48A 109.7 . . ?
C47 C48 H48A 109.7 . . ?
O12 C48 H48B 109.7 . . ?
C47 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
N8 C49 C50 111.5(5) . . ?
N8 C49 H49A 109.3 . . ?
C50 C49 H49A 109.3 . . ?
N8 C49 H49B 109.3 . . ?
C50 C49 H49B 109.3 . . ?
H49A C49 H49B 108.0 . . ?
O13 C50 C49 110.4(5) . . ?
O13 C50 H50A 109.6 . . ?
C49 C50 H50A 109.6 . . ?
O13 C50 H50B 109.6 . . ?
C49 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
N8 C51 C52 111.1(5) . . ?
N8 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
N8 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
O14 C52 C51 108.5(5) . . ?
O14 C52 H52A 110.0 . . ?
C51 C52 H52A 110.0 . . ?
O14 C52 H52B 110.0 . . ?
C51 C52 H52B 110.0 . . ?
H52A C52 H52B 108.4 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N15 C54 C53 178.9(10) . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N16 C56 C55 178.3(10) . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N17 C58 C57 177.2(14) . . ?
O5 Cu1 O1 172.12(19) . . ?
O5 Cu1 N4 92.5(2) . . ?
O1 Cu1 N4 89.6(2) . . ?
O5 Cu1 N1 88.5(2) . . ?
O1 Cu1 N1 89.8(2) . . ?
N4 Cu1 N1 176.8(2) . . ?
O9 Cu2 N3 165.6(3) . . ?
O9 Cu2 O2 81.50(17) . . ?
N3 Cu2 O2 91.5(2) . . ?
O9 Cu2 N2 100.82(19) . . ?
N3 Cu2 N2 83.3(2) . . ?
O2 Cu2 N2 167.2(2) . . ?
O9 Cu2 Cl1 96.42(14) . . ?
N3 Cu2 Cl1 97.0(2) . . ?
O2 Cu2 Cl1 98.48(14) . . ?
N2 Cu2 Cl1 93.76(17) . . ?
O12 Cu3 N6 171.5(2) . . ?
O12 Cu3 O6 81.74(17) . . ?
N6 Cu3 O6 90.13(19) . . ?
O12 Cu3 N5 101.82(18) . . ?
N6 Cu3 N5 84.6(2) . . ?
O6 Cu3 N5 156.2(2) . . ?
O12 Cu3 Cl2 94.11(13) . . ?
N6 Cu3 Cl2 90.68(18) . . ?
O6 Cu3 Cl2 106.07(14) . . ?
N5 Cu3 Cl2 97.22(16) . . ?
O13 Ho1 O10 69.39(14) . . ?
O13 Ho1 O9 92.63(15) . . ?
O10 Ho1 O9 98.26(15) . . ?
O13 Ho1 O2 86.33(14) . . ?
O10 Ho1 O2 150.42(15) . . ?
O9 Ho1 O2 65.20(14) . . ?
O13 Ho1 N9 108.46(17) . . ?
O10 Ho1 N9 79.83(18) . . ?
O9 Ho1 N9 156.26(17) . . ?
O2 Ho1 N9 125.37(18) . . ?
O13 Ho1 O11 159.76(14) . . ?
O10 Ho1 O11 130.81(14) . . ?
O9 Ho1 O11 85.82(15) . . ?
O2 Ho1 O11 74.69(15) . . ?
N9 Ho1 O11 78.09(18) . . ?
O13 Ho1 N7 129.24(16) . . ?
O10 Ho1 N7 67.44(16) . . ?
O9 Ho1 N7 68.84(15) . . ?
O2 Ho1 N7 122.17(15) . . ?
N9 Ho1 N7 88.93(18) . . ?
O11 Ho1 N7 68.75(16) . . ?
O13 Ho1 O4 76.41(14) . . ?
O10 Ho1 O4 124.64(14) . . ?
O9 Ho1 O4 126.01(13) . . ?
O2 Ho1 O4 61.49(13) . . ?
N9 Ho1 O4 71.29(16) . . ?
O11 Ho1 O4 88.19(14) . . ?
N7 Ho1 O4 152.55(15) . . ?
O10 Ho2 O13 69.55(13) . . ?
O10 Ho2 O12 87.79(14) . . ?
O13 Ho2 O12 102.04(14) . . ?
O10 Ho2 O6 88.07(15) . . ?
O13 Ho2 O6 155.76(14) . . ?
O12 Ho2 O6 66.74(13) . . ?
O10 Ho2 N12 118.30(18) . . ?
O13 Ho2 N12 81.05(17) . . ?
O12 Ho2 N12 152.47(17) . . ?
O6 Ho2 N12 119.19(17) . . ?
O10 Ho2 O14 159.96(14) . . ?
O13 Ho2 O14 129.88(13) . . ?
O12 Ho2 O14 83.25(14) . . ?
O6 Ho2 O14 71.93(14) . . ?
N12 Ho2 O14 74.42(18) . . ?
O10 Ho2 N8 125.01(15) . . ?
O13 Ho2 N8 67.74(15) . . ?
O12 Ho2 N8 69.33(14) . . ?
O6 Ho2 N8 122.69(15) . . ?
N12 Ho2 N8 87.23(17) . . ?
O14 Ho2 N8 68.04(14) . . ?
O10 Ho2 O8 75.52(14) . . ?
O13 Ho2 O8 117.52(14) . . ?
O12 Ho2 O8 126.82(13) . . ?
O6 Ho2 O8 62.65(14) . . ?
N12 Ho2 O8 72.24(16) . . ?
O14 Ho2 O8 95.64(14) . . ?
N8 Ho2 O8 156.92(15) . . ?
C7 N1 C8 117.7(6) . . ?
C7 N1 Cu1 122.6(5) . . ?
C8 N1 Cu1 119.7(4) . . ?
C10 N2 C9 114.6(6) . . ?
C10 N2 Cu2 106.2(4) . . ?
C9 N2 Cu2 113.3(4) . . ?
C10 N2 H2A 107.2 . . ?
C9 N2 H2A 107.5 . . ?
Cu2 N2 H2A 107.6 . . ?
C12 N3 C11 120.2(7) . . ?
C12 N3 Cu2 127.2(5) . . ?
C11 N3 Cu2 112.5(5) . . ?
C27 N4 C28 117.0(5) . . ?
C27 N4 Cu1 124.1(5) . . ?
C28 N4 Cu1 119.0(4) . . ?
C29 N5 C30 111.6(5) . . ?
C29 N5 Cu3 113.7(4) . . ?
C30 N5 Cu3 107.9(4) . . ?
C29 N5 H5A 107.8 . . ?
C30 N5 H5A 107.6 . . ?
Cu3 N5 H5A 108.0 . . ?
C32 N6 C31 120.7(6) . . ?
C32 N6 Cu3 129.6(5) . . ?
C31 N6 Cu3 109.7(4) . . ?
C45 N7 C43 111.3(5) . . ?
C45 N7 C41 112.4(5) . . ?
C43 N7 C41 109.9(5) . . ?
C45 N7 Ho1 112.0(4) . . ?
C43 N7 Ho1 105.5(4) . . ?
C41 N7 Ho1 105.4(3) . . ?
C49 N8 C47 113.0(5) . . ?
C49 N8 C51 109.4(5) . . ?
C47 N8 C51 112.7(5) . . ?
C49 N8 Ho2 103.9(3) . . ?
C47 N8 Ho2 103.5(3) . . ?
C51 N8 Ho2 114.0(3) . . ?
N10 N9 Ho1 142.0(5) . . ?
N11 N10 N9 178.2(7) . . ?
N13 N12 Ho2 142.1(5) . . ?
N14 N13 N12 177.0(7) . . ?
C1 O1 Cu1 124.6(4) . . ?
C13 O2 Cu2 126.8(4) . . ?
C13 O2 Ho1 128.1(4) . . ?
Cu2 O2 Ho1 104.85(17) . . ?
C2 O3 C19 116.6(6) . . ?
C18 O4 C20 116.1(5) . . ?
C18 O4 Ho1 119.7(3) . . ?
C20 O4 Ho1 122.8(4) . . ?
C21 O5 Cu1 127.4(4) . . ?
C33 O6 Cu3 128.1(4) . . ?
C33 O6 Ho2 127.6(4) . . ?
Cu3 O6 Ho2 104.28(16) . . ?
C22 O7 C39 116.5(6) . . ?
C38 O8 C40 117.6(5) . . ?
C38 O8 Ho2 119.1(3) . . ?
C40 O8 Ho2 123.2(4) . . ?
C42 O9 Cu2 118.3(4) . . ?
C42 O9 Ho1 122.3(3) . . ?
Cu2 O9 Ho1 107.36(18) . . ?
C44 O10 Ho2 125.2(4) . . ?
C44 O10 Ho1 123.6(4) . . ?
Ho2 O10 Ho1 110.28(15) . . ?
C46 O11 Ho1 112.5(4) . . ?
C46 O11 H11C 114.6 . . ?
Ho1 O11 H11C 114.8 . . ?
C48 O12 Cu3 122.2(4) . . ?
C48 O12 Ho2 121.5(3) . . ?
Cu3 O12 Ho2 105.99(16) . . ?
C50 O13 Ho1 125.2(3) . . ?
C50 O13 Ho2 122.3(3) . . ?
Ho1 O13 Ho2 110.23(15) . . ?
C52 O14 Ho2 113.4(4) . . ?
C52 O14 H14A 115.1 . . ?
Ho2 O14 H14A 115.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O14 H14A Cl2 0.85 2.30 3.057(5) 148.7 .
O11 H11C Cl1 0.85 2.24 3.040(5) 157.5 .
N5 H5A O3 0.90 2.24 3.085(7) 156.4 .
N5 H5A O1 0.90 2.65 3.249(6) 124.8 .
N2 H2A O7 0.90 2.41 3.204(8) 147.1 .
N2 H2A O5 0.90 2.59 3.256(7) 131.4 .

_refine_diff_density_max         1.405
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.141

# start Validation Reply Form
_vrf_PLAT910_complex_1           
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min)          11 Note   
RESPONSE: Theta min = 2.9640 deg. The theta value of the missing reflections 
are less than 2.9640 deg. and therefore reflections were excluded.                                           
;


_exptl_crystal_preparation       'Magnetic properties'
