# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1046372'
_audit_update_record             
;
2015-04-21 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_audit_creation_date             2015-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H26 Ce Cu N5 O14'
_chemical_formula_sum            'C22 H26 Ce Cu N5 O14'
_chemical_formula_weight         788.14
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.8115(7)
_cell_length_b                   12.5241(11)
_cell_length_c                   14.1328(12)
_cell_angle_alpha                93.159(2)
_cell_angle_beta                 91.899(2)
_cell_angle_gamma                99.247(2)
_cell_volume                     1361.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      3.07
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    2.513
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            reddish-brown
_exptl_crystal_colour_primary    reddish-brown
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36669
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.361
_diffrn_reflns_theta_min         2.880
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.980
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                12894
_reflns_number_total             13405
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         3.814
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details 
;
 Flack x determined using 6208 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.049(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         13405
_refine_ls_number_restraints     405
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0604P)²+2.4991P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0891
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained atomic chiral volume
 N8
 fixed at 0 with sigma of 0.1
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(N8) = Uanis(N5)
Uanis(N9) = Uanis(N4)
5.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
5.b Ternary CH refined with riding coordinates:
 C30(H30), C29(H29), C34(H34), C35(H35)
5.c Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C31(H31A,H31B), C39(H39A,H39B), C36(H36A,H36B), C38(H38A,
 H38B), C37(H37A,H37B), C44(H44A,H44B), C43(H43A,H43B)
5.d Me refined with riding coordinates:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
5.e Aromatic/amide H refined with riding coordinates:
 C1(H1), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
 C25(H25), C27(H27), C26(H26), C32(H32), C33(H33), C40(H40), C41(H41), C42(H42)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.16371(14) 0.45403(10) 0.35026(9) 0.0097(2) Uani 1 1 d . U . . .
Ce2 Ce 0.58423(3) 0.15406(2) 0.86605(2) 0.00877(10) Uani 1 1 d . U . . .
Ce1 Ce 0.25477(3) 0.72905(2) 0.33573(2) 0.00867(10) Uani 1 1 d . U . . .
Cu2 Cu 0.67217(15) 0.43059(10) 0.85243(8) 0.0100(2) Uani 1 1 d . U . . .
N10 N 0.9139(11) 0.2157(8) 0.7611(6) 0.0146(8) Uani 1 1 d . U . . .
N3 N -0.0791(10) 0.6692(8) 0.4401(6) 0.0111(10) Uani 1 1 d . U . . .
N5 N 0.3258(11) 0.9701(7) 0.3366(6) 0.0109(4) Uani 1 1 d . U . . .
N9 N 0.8984(10) 0.1025(8) 0.9765(6) 0.0122(4) Uani 1 1 d . U . . .
N4 N -0.0555(10) 0.7798(8) 0.2256(6) 0.0122(4) Uani 1 1 d . U . . .
N8 N 0.5108(11) -0.0924(7) 0.8675(6) 0.0109(4) Uani 1 1 d . U . . .
N7 N 0.7925(9) 0.5455(7) 0.9381(5) 0.0122(10) Uani 1 1 d . U . . .
N2 N 0.0853(9) 0.3304(6) 0.2661(5) 0.0120(10) Uani 1 1 d . U . . .
N1 N 0.0605(7) 0.3708(5) 0.4488(4) 0.0108(9) Uani 1 1 d . U . . .
N6 N 0.7265(8) 0.5293(5) 0.7539(4) 0.0105(9) Uani 1 1 d . U . . .
O9 O 0.3049(9) 0.9243(6) 0.4129(5) 0.0129(6) Uani 1 1 d . U . . .
O10 O 0.3435(9) 0.9141(6) 0.2628(5) 0.0130(6) Uani 1 1 d . U . . .
O6 O -0.0590(8) 0.6137(6) 0.3638(5) 0.0128(6) Uani 1 1 d . U . . .
O13 O -0.2017(10) 0.7803(8) 0.1859(6) 0.0187(15) Uani 1 1 d . U . . .
O1 O 0.2394(9) 0.5485(6) 0.2541(5) 0.0119(6) Uani 1 1 d . U . . .
O4 O 0.4275(10) 0.7478(7) 0.5164(5) 0.0141(8) Uani 1 1 d . U . . .
O5 O 0.0484(9) 0.7332(6) 0.4777(5) 0.0142(6) Uani 1 1 d . U . . .
O1W O 0.5761(8) 0.7516(6) 0.3376(6) 0.0150(7) Uani 1 1 d . U . . .
H1WA H 0.6213 0.7897 0.3894 0.022 Uiso 1 1 d GR . . . .
H1WB H 0.6160 0.7853 0.2876 0.022 Uiso 1 1 d GR . . . .
O8 O 0.0503(9) 0.7266(6) 0.1862(5) 0.0118(6) Uani 1 1 d . U . . .
O14 O 0.3299(10) 1.0705(7) 0.3337(6) 0.0182(14) Uani 1 1 d . U . . .
O2 O 0.2712(9) 0.5713(6) 0.4328(5) 0.0128(6) Uani 1 1 d . U . . .
O7 O -0.0141(8) 0.8235(5) 0.3062(5) 0.0122(6) Uani 1 1 d . U . . .
O12 O -0.2243(9) 0.6577(7) 0.4758(5) 0.0184(15) Uani 1 1 d . U . . .
O3 O 0.3801(9) 0.6970(6) 0.1499(5) 0.0125(7) Uani 1 1 d . U . . .
O20 O 0.5308(11) -0.0424(7) 0.7888(6) 0.0171(7) Uani 1 1 d . U . . .
O27 O 1.0390(10) 0.0955(8) 1.0147(6) 0.0199(15) Uani 1 1 d . U . . .
O19 O 0.4982(10) -0.0290(7) 0.9408(6) 0.0182(7) Uani 1 1 d . U . . .
O21 O 0.7931(9) 0.1562(7) 1.0142(5) 0.0155(7) Uani 1 1 d . U . . .
O22 O 0.8540(9) 0.0522(6) 0.8966(5) 0.0164(7) Uani 1 1 d . U . . .
O2W O 0.2655(8) 0.1393(6) 0.8656(5) 0.0170(8) Uani 1 1 d . U . . .
H2WA H 0.2255 0.1855 0.8262 0.025 Uiso 1 1 d GR . . . .
H2WB H 0.2292 0.1543 0.9246 0.025 Uiso 1 1 d GR . . . .
O15 O 0.6087(9) 0.3329(6) 0.9486(5) 0.0121(6) Uani 1 1 d . U . . .
O18 O 0.4056(9) 0.1364(7) 0.6861(5) 0.0133(8) Uani 1 1 d . U . . .
O24 O 0.8920(8) 0.2627(6) 0.8395(5) 0.0139(7) Uani 1 1 d . U . . .
O28 O 1.0580(9) 0.2264(8) 0.7245(6) 0.0212(16) Uani 1 1 d . U . . .
O16 O 0.5588(8) 0.3137(6) 0.7693(5) 0.0104(6) Uani 1 1 d . U . . .
O26 O 0.5088(10) -0.1858(7) 0.8697(6) 0.0162(13) Uani 1 1 d . U . . .
O23 O 0.7861(9) 0.1518(6) 0.7233(5) 0.0134(7) Uani 1 1 d . U . . .
O17 O 0.4578(9) 0.1869(6) 1.0525(5) 0.0128(7) Uani 1 1 d . U . . .
C1 C 0.1635(14) 0.3984(9) 0.0207(8) 0.0148(14) Uani 1 1 d . U . . .
H1 H 0.1121 0.3297 -0.0076 0.018 Uiso 1 1 calc R . . . .
C2 C 0.5322(12) 0.2814(9) 1.1004(7) 0.0107(12) Uani 1 1 d . U . . .
C3 C 0.5437(12) 0.3141(9) 0.6768(7) 0.0095(10) Uani 1 1 d . U . . .
C4 C 0.2769(13) 0.5724(8) 0.5282(7) 0.0120(12) Uani 1 1 d . U . . .
C5 C 0.4450(14) 0.7840(10) 0.0913(8) 0.0144(16) Uani 1 1 d . U . . .
H5A H 0.4793 0.7538 0.0307 0.022 Uiso 1 1 calc R . . . .
H5B H 0.5458 0.8297 0.1237 0.022 Uiso 1 1 calc R . . . .
H5C H 0.3539 0.8278 0.0796 0.022 Uiso 1 1 calc R . . . .
C6 C 0.5512(14) 0.8362(9) 0.5582(7) 0.0162(18) Uani 1 1 d . U . . .
H6A H 0.5884 0.8187 0.6216 0.024 Uiso 1 1 calc R . . . .
H6B H 0.4977 0.9018 0.5632 0.024 Uiso 1 1 calc R . . . .
H6C H 0.6521 0.8485 0.5185 0.024 Uiso 1 1 calc R . . . .
C7 C 0.3081(13) 0.5994(9) 0.1024(7) 0.0120(13) Uani 1 1 d . U . . .
C8 C 0.6170(12) 0.3634(8) 1.0414(7) 0.0105(12) Uani 1 1 d . U . . .
C9 C 0.1622(12) 0.4191(8) 0.1217(7) 0.0127(12) Uani 1 1 d . U . . .
C10 C 0.2837(14) 0.0443(9) 0.6463(8) 0.0165(17) Uani 1 1 d . U . . .
H10A H 0.2422 0.0597 0.5831 0.025 Uiso 1 1 calc R . . . .
H10B H 0.1851 0.0304 0.6875 0.025 Uiso 1 1 calc R . . . .
H10C H 0.3413 -0.0197 0.6414 0.025 Uiso 1 1 calc R . . . .
C11 C 0.2361(12) 0.5220(8) 0.1621(7) 0.0111(12) Uani 1 1 d . U . . .
C12 C 0.3981(15) 0.0998(10) 1.1112(8) 0.0165(17) Uani 1 1 d . U . . .
H12A H 0.3602 0.1293 1.1712 0.025 Uiso 1 1 calc R . . . .
H12B H 0.4928 0.0592 1.1240 0.025 Uiso 1 1 calc R . . . .
H12C H 0.3006 0.0513 1.0784 0.025 Uiso 1 1 calc R . . . .
C13 C 0.4539(13) 0.2202(9) 0.6283(7) 0.0126(12) Uani 1 1 d . U . . .
C14 C 0.3686(12) 0.6690(8) 0.5770(7) 0.0103(11) Uani 1 1 d . U . . .
C15 C 0.6053(11) 0.4045(8) 0.6232(6) 0.0108(11) Uani 1 1 d . U . . .
C16 C 0.6991(12) 0.4633(8) 1.0835(7) 0.0122(12) Uani 1 1 d . U . . .
C17 C 0.3877(11) 0.6762(8) 0.6724(7) 0.0125(12) Uani 1 1 d . U . . .
H17 H 0.4491 0.7406 0.7041 0.015 Uiso 1 1 calc R . . . .
C18 C 0.2213(11) 0.4974(8) 0.6808(7) 0.0149(13) Uani 1 1 d . U . . .
H18 H 0.1695 0.4402 0.7171 0.018 Uiso 1 1 calc R . . . .
C19 C 0.1992(11) 0.4879(8) 0.5806(6) 0.0101(11) Uani 1 1 d . U . . .
C20 C 0.4199(12) 0.2123(9) 0.5302(7) 0.0132(13) Uani 1 1 d . U . . .
H20 H 0.3548 0.1484 0.4996 0.016 Uiso 1 1 calc R . . . .
C21 C 0.4840(12) 0.3010(9) 0.4785(7) 0.0162(14) Uani 1 1 d . U . . .
H21 H 0.4640 0.2967 0.4116 0.019 Uiso 1 1 calc R . . . .
C22 C 0.0885(10) 0.3288(8) 0.1750(6) 0.0129(12) Uani 1 1 d . U . . .
H22 H 0.0388 0.2635 0.1402 0.015 Uiso 1 1 calc R . . . .
C23 C 0.5761(11) 0.3949(8) 0.5229(7) 0.0139(13) Uani 1 1 d . U . . .
H23 H 0.6203 0.4536 0.4862 0.017 Uiso 1 1 calc R . . . .
C24 C 0.7905(10) 0.5478(8) 1.0286(6) 0.0119(12) Uani 1 1 d . U . . .
H24 H 0.8541 0.6098 1.0629 0.014 Uiso 1 1 calc R . . . .
C25 C 0.3168(11) 0.5884(9) 0.7256(7) 0.0154(14) Uani 1 1 d . U . . .
H25 H 0.3356 0.5927 0.7926 0.019 Uiso 1 1 calc R . . . .
C27 C 0.3096(13) 0.5789(9) 0.0051(8) 0.0135(14) Uani 1 1 d . U . . .
H27 H 0.3591 0.6340 -0.0341 0.016 Uiso 1 1 calc R . . . .
C26 C 0.2380(14) 0.4769(10) -0.0344(8) 0.0172(15) Uani 1 1 d . U . . .
H26 H 0.2411 0.4619 -0.1009 0.021 Uiso 1 1 calc R . . . .
C28 C -0.1011(14) 0.1424(9) 0.2640(8) 0.0182(15) Uani 1 1 d . U . . .
H28A H -0.2033 0.1708 0.2385 0.022 Uiso 1 1 calc R . . . .
H28B H -0.0413 0.1136 0.2099 0.022 Uiso 1 1 calc R . . . .
C32 C 0.0929(9) 0.3910(6) 0.5379(5) 0.0121(11) Uani 1 1 d . U . . .
H32 H 0.0432 0.3382 0.5792 0.014 Uiso 1 1 calc R . . . .
C31 C -0.1143(11) 0.1846(7) 0.4731(6) 0.0200(14) Uani 1 1 d . U . . .
H31A H -0.1719 0.2126 0.5284 0.024 Uiso 1 1 calc R . . . .
H31B H -0.0105 0.1564 0.4965 0.024 Uiso 1 1 calc R . . . .
C30 C -0.0612(8) 0.2747(5) 0.4077(4) 0.0133(9) Uani 1 1 d . U . . .
H30 H -0.1695 0.3009 0.3860 0.016 Uiso 1 1 calc R . . . .
C29 C 0.0222(9) 0.2336(5) 0.3191(4) 0.0137(9) Uani 1 1 d . U . . .
H29 H 0.1263 0.2029 0.3409 0.016 Uiso 1 1 calc R . . . .
C33 C 0.6169(14) 0.4041(10) 1.2385(8) 0.0158(14) Uani 1 1 d . U . . .
H33 H 0.6183 0.4184 1.3052 0.019 Uiso 1 1 calc R . . . .
C39 C 0.9471(13) 0.7398(9) 0.9388(8) 0.0157(14) Uani 1 1 d . U . . .
H39A H 1.0166 0.7323 0.9972 0.019 Uiso 1 1 calc R . . . .
H39B H 0.8417 0.7689 0.9573 0.019 Uiso 1 1 calc R . . . .
C36 C 0.9026(10) 0.7144(6) 0.7284(6) 0.0150(12) Uani 1 1 d . U . . .
H36A H 1.0066 0.6830 0.7111 0.018 Uiso 1 1 calc R . . . .
H36B H 0.8344 0.7215 0.6694 0.018 Uiso 1 1 calc R . . . .
C38 C 1.0547(10) 0.8183(7) 0.8742(6) 0.0189(14) Uani 1 1 d . U . . .
H38A H 1.0809 0.8913 0.9070 0.023 Uiso 1 1 calc R . . . .
H38B H 1.1662 0.7931 0.8621 0.023 Uiso 1 1 calc R . . . .
C34 C 0.7924(7) 0.6400(5) 0.7936(4) 0.0114(8) Uani 1 1 d . U . . .
H34 H 0.6899 0.6747 0.8104 0.014 Uiso 1 1 calc R . . . .
C37 C 0.9575(9) 0.8254(5) 0.7795(5) 0.0193(11) Uani 1 1 d . U . . .
H37A H 0.8532 0.8591 0.7910 0.023 Uiso 1 1 calc R . . . .
H37B H 1.0332 0.8724 0.7385 0.023 Uiso 1 1 calc R . . . .
C35 C 0.8959(8) 0.6302(5) 0.8860(4) 0.0125(9) Uani 1 1 d . U . . .
H35 H 1.0053 0.6034 0.8685 0.015 Uiso 1 1 calc R . . . .
C40 C 0.6927(9) 0.5067(6) 0.6645(5) 0.0120(11) Uani 1 1 d . U . . .
H40 H 0.7286 0.5621 0.6227 0.014 Uiso 1 1 calc R . . . .
C41 C 0.6985(14) 0.4831(9) 1.1809(7) 0.0154(15) Uani 1 1 d . U . . .
H41 H 0.7541 0.5510 1.2090 0.018 Uiso 1 1 calc R . . . .
C42 C 0.5325(14) 0.3033(10) 1.1972(8) 0.0152(16) Uani 1 1 d . U . . .
H42 H 0.4758 0.2504 1.2362 0.018 Uiso 1 1 calc R . . . .
C44 C -0.2396(9) 0.0935(5) 0.4180(5) 0.0238(12) Uani 1 1 d . U . . .
H44A H -0.2706 0.0328 0.4595 0.029 Uiso 1 1 calc R . . . .
H44B H -0.3475 0.1207 0.3999 0.029 Uiso 1 1 calc R . . . .
C43 C -0.1598(11) 0.0523(7) 0.3290(6) 0.0220(15) Uani 1 1 d . U . . .
H43A H -0.0589 0.0181 0.3476 0.026 Uiso 1 1 calc R . . . .
H43B H -0.2462 -0.0038 0.2942 0.026 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Ce1 3.4223(14) . ?
Cu1 N2 1.906(8) . ?
Cu1 N1 1.907(7) . ?
Cu1 O1 1.898(8) . ?
Cu1 O2 1.890(8) . ?
Ce2 N10 3.028(9) . ?
Ce2 O20 2.601(8) . ?
Ce2 O19 2.577(8) . ?
Ce2 O21 2.608(7) . ?
Ce2 O22 2.668(6) . ?
Ce2 O2W 2.467(7) . ?
Ce2 O15 2.445(8) . ?
Ce2 O18 2.841(7) . ?
Ce2 O24 2.614(7) . ?
Ce2 O16 2.513(7) . ?
Ce2 O23 2.603(7) . ?
Ce2 O17 2.876(7) . ?
Ce1 N5 2.980(9) . ?
Ce1 O9 2.587(8) . ?
Ce1 O10 2.590(8) . ?
Ce1 O6 2.691(7) . ?
Ce1 O1 2.464(8) . ?
Ce1 O4 2.828(7) . ?
Ce1 O5 2.618(7) . ?
Ce1 O1W 2.479(7) . ?
Ce1 O8 2.602(7) . ?
Ce1 O2 2.484(7) . ?
Ce1 O7 2.604(6) . ?
Ce1 O3 2.863(7) . ?
Cu2 N7 1.929(8) . ?
Cu2 N6 1.925(6) . ?
Cu2 O15 1.903(8) . ?
Cu2 O16 1.906(7) . ?
N10 O24 1.256(11) . ?
N10 O28 1.246(11) . ?
N10 O23 1.258(12) . ?
N3 O6 1.278(11) . ?
N3 O5 1.255(12) . ?
N3 O12 1.247(11) . ?
N5 O9 1.254(12) . ?
N5 O10 1.248(11) . ?
N5 O14 1.255(11) . ?
N9 O27 1.226(11) . ?
N9 O21 1.257(11) . ?
N9 O22 1.272(12) . ?
N4 O13 1.257(11) . ?
N4 O8 1.266(11) . ?
N4 O7 1.246(11) . ?
N8 O20 1.307(12) . ?
N8 O19 1.288(12) . ?
N8 O26 1.169(11) . ?
N7 C24 1.279(11) . ?
N7 C35 1.474(10) . ?
N2 C22 1.287(12) . ?
N2 C29 1.486(10) . ?
N1 C32 1.280(10) . ?
N1 C30 1.486(8) . ?
N6 C34 1.472(8) . ?
N6 C40 1.289(10) . ?
O1 C11 1.323(12) . ?
O4 C6 1.434(13) . ?
O4 C14 1.376(13) . ?
O1W H1WA 0.8823 . ?
O1W H1WB 0.8830 . ?
O2 C4 1.347(12) . ?
O3 C5 1.443(14) . ?
O3 C7 1.386(14) . ?
O2W H2WA 0.9087 . ?
O2W H2WB 0.9086 . ?
O15 C8 1.343(12) . ?
O18 C10 1.446(13) . ?
O18 C13 1.378(14) . ?
O16 C3 1.309(11) . ?
O17 C2 1.364(14) . ?
O17 C12 1.435(14) . ?
C1 H1 0.9500 . ?
C1 C9 1.438(14) . ?
C1 C26 1.357(17) . ?
C2 C8 1.448(15) . ?
C2 C42 1.381(14) . ?
C3 C13 1.400(16) . ?
C3 C15 1.425(14) . ?
C4 C14 1.431(15) . ?
C4 C19 1.394(14) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C11 1.383(15) . ?
C7 C27 1.387(14) . ?
C8 C16 1.402(14) . ?
C9 C11 1.406(14) . ?
C9 C22 1.445(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C20 1.398(13) . ?
C14 C17 1.348(14) . ?
C15 C23 1.424(12) . ?
C15 C40 1.433(13) . ?
C16 C24 1.454(14) . ?
C16 C41 1.385(14) . ?
C17 H17 0.9500 . ?
C17 C25 1.416(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.418(13) . ?
C18 C25 1.368(15) . ?
C19 C32 1.446(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(15) . ?
C21 H21 0.9500 . ?
C21 C23 1.383(15) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.388(17) . ?
C26 H26 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.530(13) . ?
C28 C43 1.518(15) . ?
C32 H32 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.513(10) . ?
C31 C44 1.535(11) . ?
C30 H30 1.0000 . ?
C30 C29 1.532(8) . ?
C29 H29 1.0000 . ?
C33 H33 0.9500 . ?
C33 C41 1.403(17) . ?
C33 C42 1.412(18) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.547(14) . ?
C39 C35 1.513(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C34 1.532(9) . ?
C36 C37 1.521(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.530(10) . ?
C34 H34 1.0000 . ?
C34 C35 1.534(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C35 H35 1.0000 . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.524(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?

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
N2 Cu1 Ce1 137.1(2) . . ?
N2 Cu1 N1 86.9(3) . . ?
N1 Cu1 Ce1 130.03(19) . . ?
O1 Cu1 Ce1 44.6(2) . . ?
O1 Cu1 N2 95.7(3) . . ?
O1 Cu1 N1 171.6(3) . . ?
O2 Cu1 Ce1 45.2(2) . . ?
O2 Cu1 N2 172.3(3) . . ?
O2 Cu1 N1 94.9(3) . . ?
O2 Cu1 O1 83.6(3) . . ?
O20 Ce2 N10 92.7(3) . . ?
O20 Ce2 O21 107.3(3) . . ?
O20 Ce2 O22 68.0(2) . . ?
O20 Ce2 O18 66.9(2) . . ?
O20 Ce2 O24 114.2(2) . . ?
O20 Ce2 O23 72.9(3) . . ?
O20 Ce2 O17 117.5(2) . . ?
O19 Ce2 N10 124.2(3) . . ?
O19 Ce2 O20 49.6(2) . . ?
O19 Ce2 O21 73.5(3) . . ?
O19 Ce2 O22 67.2(2) . . ?
O19 Ce2 O18 106.6(2) . . ?
O19 Ce2 O24 129.8(2) . . ?
O19 Ce2 O23 115.6(2) . . ?
O19 Ce2 O17 69.6(2) . . ?
O21 Ce2 N10 84.8(2) . . ?
O21 Ce2 O22 48.5(2) . . ?
O21 Ce2 O18 169.4(2) . . ?
O21 Ce2 O24 68.5(2) . . ?
O21 Ce2 O17 60.5(2) . . ?
O22 Ce2 N10 60.2(2) . . ?
O22 Ce2 O18 121.3(2) . . ?
O22 Ce2 O17 103.6(2) . . ?
O2W Ce2 N10 147.5(2) . . ?
O2W Ce2 O20 86.4(3) . . ?
O2W Ce2 O19 78.6(3) . . ?
O2W Ce2 O21 126.5(2) . . ?
O2W Ce2 O22 145.5(2) . . ?
O2W Ce2 O18 63.2(2) . . ?
O2W Ce2 O24 151.2(2) . . ?
O2W Ce2 O16 82.6(2) . . ?
O2W Ce2 O23 129.2(2) . . ?
O2W Ce2 O17 67.2(2) . . ?
O15 Ce2 N10 93.2(3) . . ?
O15 Ce2 O20 174.1(3) . . ?
O15 Ce2 O19 125.8(3) . . ?
O15 Ce2 O21 72.7(2) . . ?
O15 Ce2 O22 114.7(2) . . ?
O15 Ce2 O2W 88.9(2) . . ?
O15 Ce2 O18 114.0(2) . . ?
O15 Ce2 O24 71.5(2) . . ?
O15 Ce2 O16 61.7(2) . . ?
O15 Ce2 O23 112.9(2) . . ?
O15 Ce2 O17 57.1(2) . . ?
O18 Ce2 N10 86.6(2) . . ?
O18 Ce2 O17 129.8(2) . . ?
O24 Ce2 N10 24.3(2) . . ?
O24 Ce2 O22 63.3(2) . . ?
O24 Ce2 O18 105.2(2) . . ?
O24 Ce2 O17 114.8(2) . . ?
O16 Ce2 N10 70.1(2) . . ?
O16 Ce2 O20 121.1(2) . . ?
O16 Ce2 O19 159.4(2) . . ?
O16 Ce2 O21 125.4(3) . . ?
O16 Ce2 O22 130.1(2) . . ?
O16 Ce2 O18 56.5(2) . . ?
O16 Ce2 O24 69.7(2) . . ?
O16 Ce2 O23 70.7(2) . . ?
O16 Ce2 O17 110.6(2) . . ?
O23 Ce2 N10 24.4(2) . . ?
O23 Ce2 O21 104.0(2) . . ?
O23 Ce2 O22 66.2(2) . . ?
O23 Ce2 O18 66.1(2) . . ?
O23 Ce2 O24 48.5(2) . . ?
O23 Ce2 O17 162.7(2) . . ?
O17 Ce2 N10 138.6(2) . . ?
O9 Ce1 N5 24.8(2) . . ?
O9 Ce1 O10 49.1(2) . . ?
O9 Ce1 O6 114.5(2) . . ?
O9 Ce1 O4 66.6(2) . . ?
O9 Ce1 O5 72.2(2) . . ?
O9 Ce1 O8 107.3(2) . . ?
O9 Ce1 O7 68.8(2) . . ?
O9 Ce1 O3 117.7(2) . . ?
O10 Ce1 N5 24.6(2) . . ?
O10 Ce1 O6 131.4(2) . . ?
O10 Ce1 O4 105.9(2) . . ?
O10 Ce1 O5 114.6(2) . . ?
O10 Ce1 O8 74.0(2) . . ?
O10 Ce1 O7 68.9(2) . . ?
O10 Ce1 O3 70.0(2) . . ?
O6 Ce1 N5 123.9(2) . . ?
O6 Ce1 O4 104.0(2) . . ?
O6 Ce1 O3 114.7(2) . . ?
O1 Ce1 N5 151.1(2) . . ?
O1 Ce1 O9 173.5(3) . . ?
O1 Ce1 O10 126.5(2) . . ?
O1 Ce1 O6 72.0(2) . . ?
O1 Ce1 O4 113.2(2) . . ?
O1 Ce1 O5 114.0(2) . . ?
O1 Ce1 O1W 89.4(2) . . ?
O1 Ce1 O8 73.8(2) . . ?
O1 Ce1 O2 61.4(2) . . ?
O1 Ce1 O7 115.3(2) . . ?
O1 Ce1 O3 57.0(2) . . ?
O4 Ce1 N5 87.7(2) . . ?
O4 Ce1 O3 130.9(2) . . ?
O5 Ce1 N5 92.2(2) . . ?
O5 Ce1 O6 48.6(2) . . ?
O5 Ce1 O4 65.9(2) . . ?
O5 Ce1 O3 162.1(2) . . ?
O1W Ce1 N5 82.2(2) . . ?
O1W Ce1 O9 84.7(2) . . ?
O1W Ce1 O10 76.5(2) . . ?
O1W Ce1 O6 152.0(2) . . ?
O1W Ce1 O4 63.7(2) . . ?
O1W Ce1 O5 129.4(2) . . ?
O1W Ce1 O8 125.9(2) . . ?
O1W Ce1 O2 85.7(2) . . ?
O1W Ce1 O7 145.0(2) . . ?
O1W Ce1 O3 68.1(2) . . ?
O8 Ce1 N5 88.8(2) . . ?
O8 Ce1 O6 69.8(2) . . ?
O8 Ce1 O4 169.2(2) . . ?
O8 Ce1 O5 104.1(2) . . ?
O8 Ce1 O7 48.8(2) . . ?
O8 Ce1 O3 59.5(2) . . ?
O2 Ce1 N5 144.4(2) . . ?
O2 Ce1 O9 120.9(2) . . ?
O2 Ce1 O10 160.0(2) . . ?
O2 Ce1 O6 67.1(2) . . ?
O2 Ce1 O4 57.0(2) . . ?
O2 Ce1 O5 70.2(2) . . ?
O2 Ce1 O8 124.9(2) . . ?
O2 Ce1 O7 127.2(2) . . ?
O2 Ce1 O3 111.9(2) . . ?
O7 Ce1 N5 64.1(2) . . ?
O7 Ce1 O6 63.0(2) . . ?
O7 Ce1 O4 120.7(2) . . ?
O7 Ce1 O5 64.6(2) . . ?
O7 Ce1 O3 103.7(2) . . ?
O3 Ce1 N5 94.4(2) . . ?
N7 Cu2 Ce2 132.5(2) . . ?
N6 Cu2 Ce2 136.25(19) . . ?
N6 Cu2 N7 86.0(3) . . ?
O15 Cu2 Ce2 43.7(2) . . ?
O15 Cu2 N7 95.2(3) . . ?
O15 Cu2 N6 177.7(3) . . ?
O15 Cu2 O16 83.8(3) . . ?
O16 Cu2 Ce2 45.8(2) . . ?
O16 Cu2 N7 178.0(3) . . ?
O16 Cu2 N6 95.2(3) . . ?
O24 N10 Ce2 59.1(4) . . ?
O24 N10 O23 117.1(8) . . ?
O28 N10 Ce2 169.5(7) . . ?
O28 N10 O24 121.9(9) . . ?
O28 N10 O23 120.9(9) . . ?
O23 N10 Ce2 58.6(5) . . ?
O5 N3 O6 119.1(8) . . ?
O12 N3 O6 119.2(9) . . ?
O12 N3 O5 121.7(9) . . ?
O9 N5 Ce1 59.8(5) . . ?
O9 N5 O14 121.1(9) . . ?
O10 N5 Ce1 59.9(5) . . ?
O10 N5 O9 118.7(8) . . ?
O10 N5 O14 120.2(9) . . ?
O14 N5 Ce1 170.7(6) . . ?
O27 N9 O21 122.4(9) . . ?
O27 N9 O22 119.5(8) . . ?
O21 N9 O22 118.0(8) . . ?
O13 N4 Ce1 166.8(7) . . ?
O13 N4 O8 119.5(9) . . ?
O8 N4 Ce1 59.3(5) . . ?
O7 N4 Ce1 59.3(4) . . ?
O7 N4 O13 122.4(8) . . ?
O7 N4 O8 117.8(8) . . ?
O19 N8 O20 113.7(8) . . ?
O26 N8 O20 122.1(10) . . ?
O26 N8 O19 124.2(9) . . ?
C24 N7 Cu2 125.5(7) . . ?
C24 N7 C35 123.3(7) . . ?
C35 N7 Cu2 111.1(5) . . ?
C22 N2 Cu1 125.2(7) . . ?
C22 N2 C29 123.6(7) . . ?
C29 N2 Cu1 111.2(5) . . ?
C32 N1 Cu1 126.1(6) . . ?
C32 N1 C30 123.5(6) . . ?
C30 N1 Cu1 110.4(4) . . ?
C34 N6 Cu2 111.5(4) . . ?
C40 N6 Cu2 125.4(6) . . ?
C40 N6 C34 122.6(6) . . ?
N5 O9 Ce1 95.5(6) . . ?
N5 O10 Ce1 95.4(6) . . ?
N3 O6 Ce1 93.4(5) . . ?
Cu1 O1 Ce1 102.6(3) . . ?
C11 O1 Cu1 126.1(7) . . ?
C11 O1 Ce1 129.0(6) . . ?
C6 O4 Ce1 128.5(6) . . ?
C14 O4 Ce1 115.8(6) . . ?
C14 O4 C6 115.0(8) . . ?
N3 O5 Ce1 97.5(5) . . ?
Ce1 O1W H1WA 110.3 . . ?
Ce1 O1W H1WB 110.5 . . ?
H1WA O1W H1WB 108.8 . . ?
N4 O8 Ce1 95.9(6) . . ?
Cu1 O2 Ce1 102.1(3) . . ?
C4 O2 Cu1 125.2(6) . . ?
C4 O2 Ce1 126.3(6) . . ?
N4 O7 Ce1 96.4(5) . . ?
C5 O3 Ce1 123.9(6) . . ?
C7 O3 Ce1 114.4(6) . . ?
C7 O3 C5 116.2(8) . . ?
N8 O20 Ce2 97.0(6) . . ?
N8 O19 Ce2 98.7(6) . . ?
N9 O21 Ce2 97.5(6) . . ?
N9 O22 Ce2 94.3(5) . . ?
Ce2 O2W H2WA 112.1 . . ?
Ce2 O2W H2WB 111.2 . . ?
H2WA O2W H2WB 107.5 . . ?
Cu2 O15 Ce2 103.8(3) . . ?
C8 O15 Ce2 131.3(6) . . ?
C8 O15 Cu2 123.4(7) . . ?
C10 O18 Ce2 126.5(6) . . ?
C13 O18 Ce2 115.7(6) . . ?
C13 O18 C10 117.4(8) . . ?
N10 O24 Ce2 96.6(5) . . ?
Cu2 O16 Ce2 101.3(3) . . ?
C3 O16 Ce2 127.2(6) . . ?
C3 O16 Cu2 125.8(6) . . ?
N10 O23 Ce2 97.1(6) . . ?
C2 O17 Ce2 114.5(6) . . ?
C2 O17 C12 115.1(8) . . ?
C12 O17 Ce2 123.2(6) . . ?
C9 C1 H1 119.9 . . ?
C26 C1 H1 119.9 . . ?
C26 C1 C9 120.1(10) . . ?
O17 C2 C8 114.9(9) . . ?
O17 C2 C42 125.7(10) . . ?
C42 C2 C8 119.4(10) . . ?
O16 C3 C13 117.1(9) . . ?
O16 C3 C15 124.6(9) . . ?
C13 C3 C15 118.2(9) . . ?
O2 C4 C14 116.0(9) . . ?
O2 C4 C19 124.7(9) . . ?
C19 C4 C14 119.3(9) . . ?
O3 C5 H5A 109.5 . . ?
O3 C5 H5B 109.5 . . ?
O3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 C6 H6A 109.5 . . ?
O4 C6 H6B 109.5 . . ?
O4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 C27 124.2(10) . . ?
C11 C7 O3 113.4(9) . . ?
C11 C7 C27 122.3(10) . . ?
O15 C8 C2 114.1(9) . . ?
O15 C8 C16 126.3(9) . . ?
C16 C8 C2 119.6(9) . . ?
C1 C9 C22 116.2(9) . . ?
C11 C9 C1 119.1(10) . . ?
C11 C9 C22 124.7(9) . . ?
O18 C10 H10A 109.5 . . ?
O18 C10 H10B 109.5 . . ?
O18 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 C7 118.4(9) . . ?
O1 C11 C9 123.3(9) . . ?
C7 C11 C9 118.3(9) . . ?
O17 C12 H12A 109.5 . . ?
O17 C12 H12B 109.5 . . ?
O17 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O18 C13 C3 113.6(9) . . ?
O18 C13 C20 123.6(10) . . ?
C20 C13 C3 122.8(10) . . ?
O4 C14 C4 112.7(9) . . ?
C17 C14 O4 126.8(10) . . ?
C17 C14 C4 120.5(9) . . ?
C3 C15 C40 123.8(8) . . ?
C23 C15 C3 118.9(9) . . ?
C23 C15 C40 117.3(8) . . ?
C8 C16 C24 122.3(9) . . ?
C41 C16 C8 119.9(10) . . ?
C41 C16 C24 117.8(9) . . ?
C14 C17 H17 119.8 . . ?
C14 C17 C25 120.4(9) . . ?
C25 C17 H17 119.8 . . ?
C19 C18 H18 119.8 . . ?
C25 C18 H18 119.8 . . ?
C25 C18 C19 120.5(9) . . ?
C4 C19 C18 119.1(9) . . ?
C4 C19 C32 123.3(9) . . ?
C18 C19 C32 117.6(8) . . ?
C13 C20 H20 120.9 . . ?
C13 C20 C21 118.2(10) . . ?
C21 C20 H20 120.9 . . ?
C20 C21 H21 119.4 . . ?
C23 C21 C20 121.1(9) . . ?
C23 C21 H21 119.4 . . ?
N2 C22 C9 124.8(9) . . ?
N2 C22 H22 117.6 . . ?
C9 C22 H22 117.6 . . ?
C15 C23 H23 119.7 . . ?
C21 C23 C15 120.7(9) . . ?
C21 C23 H23 119.7 . . ?
N7 C24 C16 125.4(9) . . ?
N7 C24 H24 117.3 . . ?
C16 C24 H24 117.3 . . ?
C17 C25 H25 119.9 . . ?
C18 C25 C17 120.1(9) . . ?
C18 C25 H25 119.9 . . ?
C7 C27 H27 120.4 . . ?
C7 C27 C26 119.1(11) . . ?
C26 C27 H27 120.4 . . ?
C1 C26 C27 120.9(11) . . ?
C1 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C43 C28 H28A 109.7 . . ?
C43 C28 H28B 109.7 . . ?
C43 C28 C29 109.7(8) . . ?
N1 C32 C19 125.0(8) . . ?
N1 C32 H32 117.5 . . ?
C19 C32 H32 117.5 . . ?
H31A C31 H31B 108.3 . . ?
C30 C31 H31A 109.9 . . ?
C30 C31 H31B 109.9 . . ?
C30 C31 C44 108.9(6) . . ?
C44 C31 H31A 109.9 . . ?
C44 C31 H31B 109.9 . . ?
N1 C30 C31 116.7(6) . . ?
N1 C30 H30 107.2 . . ?
N1 C30 C29 106.5(5) . . ?
C31 C30 H30 107.2 . . ?
C31 C30 C29 111.5(6) . . ?
C29 C30 H30 107.2 . . ?
N2 C29 C28 116.2(7) . . ?
N2 C29 C30 106.5(5) . . ?
N2 C29 H29 107.5 . . ?
C28 C29 C30 111.3(6) . . ?
C28 C29 H29 107.5 . . ?
C30 C29 H29 107.5 . . ?
C41 C33 H33 120.0 . . ?
C41 C33 C42 120.0(10) . . ?
C42 C33 H33 120.0 . . ?
H39A C39 H39B 108.3 . . ?
C38 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
C35 C39 H39A 109.8 . . ?
C35 C39 H39B 109.8 . . ?
C35 C39 C38 109.4(8) . . ?
H36A C36 H36B 108.3 . . ?
C34 C36 H36A 109.8 . . ?
C34 C36 H36B 109.8 . . ?
C37 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
C37 C36 C34 109.3(6) . . ?
C39 C38 H38A 109.3 . . ?
C39 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
C37 C38 C39 111.6(7) . . ?
C37 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
N6 C34 C36 116.1(5) . . ?
N6 C34 H34 107.6 . . ?
N6 C34 C35 107.4(5) . . ?
C36 C34 H34 107.6 . . ?
C36 C34 C35 110.2(5) . . ?
C35 C34 H34 107.6 . . ?
C36 C37 C38 111.9(6) . . ?
C36 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
N7 C35 C39 116.2(6) . . ?
N7 C35 C34 106.9(5) . . ?
N7 C35 H35 107.5 . . ?
C39 C35 C34 110.9(6) . . ?
C39 C35 H35 107.5 . . ?
C34 C35 H35 107.5 . . ?
N6 C40 C15 125.1(8) . . ?
N6 C40 H40 117.4 . . ?
C15 C40 H40 117.4 . . ?
C16 C41 C33 120.8(11) . . ?
C16 C41 H41 119.6 . . ?
C33 C41 H41 119.6 . . ?
C2 C42 C33 120.3(11) . . ?
C2 C42 H42 119.9 . . ?
C33 C42 H42 119.9 . . ?
C31 C44 H44A 109.3 . . ?
C31 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
C43 C44 C31 111.7(6) . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
C28 C43 C44 112.2(8) . . ?
C28 C43 H43A 109.2 . . ?
C28 C43 H43B 109.2 . . ?
C44 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?

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
Cu1 N2 C22 C9 4.0(12) . . . . ?
Cu1 N2 C29 C28 158.8(6) . . . . ?
Cu1 N2 C29 C30 34.2(6) . . . . ?
Cu1 N1 C32 C19 7.6(10) . . . . ?
Cu1 N1 C30 C31 163.2(5) . . . . ?
Cu1 N1 C30 C29 37.9(5) . . . . ?
Cu1 O1 C11 C7 -175.4(7) . . . . ?
Cu1 O1 C11 C9 4.9(13) . . . . ?
Cu1 O2 C4 C14 178.7(6) . . . . ?
Cu1 O2 C4 C19 -2.1(13) . . . . ?
Ce2 O15 C8 C2 -27.5(12) . . . . ?
Ce2 O15 C8 C16 151.8(8) . . . . ?
Ce2 O18 C13 C3 -18.0(10) . . . . ?
Ce2 O18 C13 C20 161.0(7) . . . . ?
Ce2 O16 C3 C13 32.5(11) . . . . ?
Ce2 O16 C3 C15 -150.4(7) . . . . ?
Ce2 O17 C2 C8 19.0(10) . . . . ?
Ce2 O17 C2 C42 -160.9(8) . . . . ?
Ce1 Cu1 O1 C11 -163.8(9) . . . . ?
Ce1 Cu1 O2 C4 153.2(8) . . . . ?
Ce1 O1 C11 C7 25.1(12) . . . . ?
Ce1 O1 C11 C9 -154.5(7) . . . . ?
Ce1 O4 C14 C4 21.4(9) . . . . ?
Ce1 O4 C14 C17 -157.7(8) . . . . ?
Ce1 O2 C4 C14 -34.5(11) . . . . ?
Ce1 O2 C4 C19 144.7(7) . . . . ?
Ce1 O3 C7 C11 -20.3(10) . . . . ?
Ce1 O3 C7 C27 161.0(7) . . . . ?
Cu2 N7 C24 C16 0.9(12) . . . . ?
Cu2 N7 C35 C39 160.3(6) . . . . ?
Cu2 N7 C35 C34 35.9(6) . . . . ?
Cu2 N6 C34 C36 157.5(5) . . . . ?
Cu2 N6 C34 C35 33.7(6) . . . . ?
Cu2 N6 C40 C15 1.4(10) . . . . ?
Cu2 O15 C8 C2 168.8(6) . . . . ?
Cu2 O15 C8 C16 -11.8(14) . . . . ?
Cu2 O16 C3 C13 -179.4(6) . . . . ?
Cu2 O16 C3 C15 -2.3(12) . . . . ?
N2 Cu1 O1 Ce1 161.2(3) . . . . ?
N2 Cu1 O1 C11 -2.5(7) . . . . ?
N1 Cu1 O2 Ce1 -145.6(3) . . . . ?
N1 Cu1 O2 C4 7.6(7) . . . . ?
N1 C30 C29 N2 -45.8(6) . . . . ?
N1 C30 C29 C28 -173.4(6) . . . . ?
N6 C34 C35 N7 -44.4(7) . . . . ?
N6 C34 C35 C39 -171.9(6) . . . . ?
O9 N5 O10 Ce1 11.1(9) . . . . ?
O10 N5 O9 Ce1 -11.2(9) . . . . ?
O6 N3 O5 Ce1 12.2(9) . . . . ?
O13 N4 O8 Ce1 -164.7(8) . . . . ?
O13 N4 O7 Ce1 164.6(9) . . . . ?
O1 Cu1 O2 Ce1 26.2(3) . . . . ?
O1 Cu1 O2 C4 179.3(7) . . . . ?
O4 C14 C17 C25 178.8(8) . . . . ?
O5 N3 O6 Ce1 -11.8(8) . . . . ?
O8 N4 O7 Ce1 -10.3(9) . . . . ?
O14 N5 O9 Ce1 169.3(8) . . . . ?
O14 N5 O10 Ce1 -169.3(7) . . . . ?
O2 Cu1 O1 Ce1 -26.5(3) . . . . ?
O2 Cu1 O1 C11 169.8(8) . . . . ?
O2 C4 C14 O4 3.6(11) . . . . ?
O2 C4 C14 C17 -177.2(8) . . . . ?
O2 C4 C19 C18 177.3(8) . . . . ?
O2 C4 C19 C32 -4.1(14) . . . . ?
O7 N4 O8 Ce1 10.3(9) . . . . ?
O12 N3 O6 Ce1 168.9(7) . . . . ?
O12 N3 O5 Ce1 -168.5(8) . . . . ?
O3 C7 C11 O1 1.6(13) . . . . ?
O3 C7 C11 C9 -178.8(8) . . . . ?
O3 C7 C27 C26 178.1(9) . . . . ?
O20 N8 O19 Ce2 -10.3(8) . . . . ?
O27 N9 O21 Ce2 168.2(9) . . . . ?
O27 N9 O22 Ce2 -168.5(8) . . . . ?
O19 N8 O20 Ce2 10.2(8) . . . . ?
O21 N9 O22 Ce2 12.9(9) . . . . ?
O22 N9 O21 Ce2 -13.3(10) . . . . ?
O15 C8 C16 C24 -1.1(15) . . . . ?
O15 C8 C16 C41 -179.4(9) . . . . ?
O18 C13 C20 C21 -176.5(8) . . . . ?
O24 N10 O23 Ce2 -8.2(9) . . . . ?
O28 N10 O24 Ce2 -167.8(9) . . . . ?
O28 N10 O23 Ce2 167.8(9) . . . . ?
O16 C3 C13 O18 -4.9(12) . . . . ?
O16 C3 C13 C20 176.1(8) . . . . ?
O16 C3 C15 C23 -178.3(8) . . . . ?
O16 C3 C15 C40 0.3(13) . . . . ?
O26 N8 O20 Ce2 -168.2(8) . . . . ?
O26 N8 O19 Ce2 168.0(8) . . . . ?
O23 N10 O24 Ce2 8.1(9) . . . . ?
O17 C2 C8 O15 0.0(12) . . . . ?
O17 C2 C8 C16 -179.4(9) . . . . ?
O17 C2 C42 C33 179.0(9) . . . . ?
C1 C9 C11 O1 179.4(8) . . . . ?
C1 C9 C11 C7 -0.2(14) . . . . ?
C1 C9 C22 N2 175.8(8) . . . . ?
C2 C8 C16 C24 178.3(9) . . . . ?
C2 C8 C16 C41 0.0(14) . . . . ?
C3 C13 C20 C21 2.4(14) . . . . ?
C3 C15 C23 C21 2.4(12) . . . . ?
C3 C15 C40 N6 0.1(12) . . . . ?
C4 C14 C17 C25 -0.2(14) . . . . ?
C4 C19 C32 N1 1.2(12) . . . . ?
C5 O3 C7 C11 -175.2(8) . . . . ?
C5 O3 C7 C27 6.1(13) . . . . ?
C6 O4 C14 C4 -167.0(9) . . . . ?
C6 O4 C14 C17 14.0(14) . . . . ?
C7 C27 C26 C1 1.5(15) . . . . ?
C8 C2 C42 C33 -0.9(15) . . . . ?
C8 C16 C24 N7 7.1(14) . . . . ?
C8 C16 C41 C33 0.1(16) . . . . ?
C9 C1 C26 C27 -1.8(16) . . . . ?
C10 O18 C13 C3 168.1(9) . . . . ?
C10 O18 C13 C20 -13.0(13) . . . . ?
C11 C7 C27 C26 -0.6(15) . . . . ?
C11 C9 C22 N2 -1.9(14) . . . . ?
C12 O17 C2 C8 170.5(9) . . . . ?
C12 O17 C2 C42 -9.3(14) . . . . ?
C13 C3 C15 C23 -1.2(12) . . . . ?
C13 C3 C15 C40 177.4(8) . . . . ?
C13 C20 C21 C23 -1.2(13) . . . . ?
C14 C4 C19 C18 -3.5(13) . . . . ?
C14 C4 C19 C32 175.1(8) . . . . ?
C14 C17 C25 C18 -3.1(13) . . . . ?
C15 C3 C13 O18 177.8(8) . . . . ?
C15 C3 C13 C20 -1.2(13) . . . . ?
C18 C19 C32 N1 179.8(7) . . . . ?
C19 C4 C14 O4 -175.7(8) . . . . ?
C19 C4 C14 C17 3.5(13) . . . . ?
C19 C18 C25 C17 3.0(13) . . . . ?
C20 C21 C23 C15 -1.2(13) . . . . ?
C22 N2 C29 C28 -22.4(10) . . . . ?
C22 N2 C29 C30 -147.1(7) . . . . ?
C22 C9 C11 O1 -3.0(15) . . . . ?
C22 C9 C11 C7 177.4(9) . . . . ?
C23 C15 C40 N6 178.8(7) . . . . ?
C24 N7 C35 C39 -22.3(11) . . . . ?
C24 N7 C35 C34 -146.7(7) . . . . ?
C24 C16 C41 C33 -178.3(9) . . . . ?
C25 C18 C19 C4 0.3(12) . . . . ?
C25 C18 C19 C32 -178.3(8) . . . . ?
C27 C7 C11 O1 -179.7(9) . . . . ?
C27 C7 C11 C9 0.0(14) . . . . ?
C26 C1 C9 C11 1.1(15) . . . . ?
C26 C1 C9 C22 -176.7(9) . . . . ?
C32 N1 C30 C31 -14.9(9) . . . . ?
C32 N1 C30 C29 -140.2(6) . . . . ?
C31 C30 C29 N2 -174.2(6) . . . . ?
C31 C30 C29 C28 58.2(8) . . . . ?
C31 C44 C43 C28 -56.3(9) . . . . ?
C30 N1 C32 C19 -174.6(6) . . . . ?
C30 C31 C44 C43 56.4(8) . . . . ?
C29 N2 C22 C9 -174.6(8) . . . . ?
C29 C28 C43 C44 54.6(10) . . . . ?
C39 C38 C37 C36 -55.2(9) . . . . ?
C36 C34 C35 N7 -171.7(6) . . . . ?
C36 C34 C35 C39 60.7(7) . . . . ?
C38 C39 C35 N7 179.9(7) . . . . ?
C38 C39 C35 C34 -57.8(8) . . . . ?
C34 N6 C40 C15 -170.4(6) . . . . ?
C34 C36 C37 C38 56.3(8) . . . . ?
C37 C36 C34 N6 179.2(5) . . . . ?
C37 C36 C34 C35 -58.5(7) . . . . ?
C35 N7 C24 C16 -176.1(8) . . . . ?
C35 C39 C38 C37 55.0(9) . . . . ?
C40 N6 C34 C36 -29.6(8) . . . . ?
C40 N6 C34 C35 -153.4(6) . . . . ?
C40 C15 C23 C21 -176.3(8) . . . . ?
C41 C16 C24 N7 -174.5(9) . . . . ?
C41 C33 C42 C2 1.0(16) . . . . ?
C42 C2 C8 O15 179.8(9) . . . . ?
C42 C2 C8 C16 0.4(14) . . . . ?
C42 C33 C41 C16 -0.6(16) . . . . ?
C44 C31 C30 N1 179.9(6) . . . . ?
C44 C31 C30 C29 -57.4(8) . . . . ?
C43 C28 C29 N2 -177.4(7) . . . . ?
C43 C28 C29 C30 -55.2(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1046373'
_audit_update_record             
;
2015-04-21 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_audit_creation_date             2015-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H26 Cu N5 Nd O14'
_chemical_formula_sum            'C22 H26 Cu N5 Nd O14'
_chemical_formula_weight         792.26
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.7396(6)
_cell_length_b                   12.5347(10)
_cell_length_c                   14.1169(11)
_cell_angle_alpha                93.380(2)
_cell_angle_beta                 91.777(2)
_cell_angle_gamma                99.381(2)
_cell_volume                     1347.72(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   0.665
_shelx_estimated_absorpt_T_min   0.607
_exptl_absorpt_coefficient_mu    2.775
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            reddish-brown
_exptl_crystal_colour_primary    reddish-brown
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37020
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.289
_diffrn_reflns_theta_min         2.984
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.987
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                11759
_reflns_number_total             13203
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Flack x determined using 5473 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.003(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         13203
_refine_ls_number_restraints     434
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0246
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0209P)²+0.5724P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0512
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
3.b Ternary CH refined with riding coordinates:
 C30(H30), C29(H29), C34(H34), C35(H35)
3.c Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C31(H31A,H31B), C39(H39A,H39B), C36(H36A,H36B), C38(H38A,
 H38B), C37(H37A,H37B), C44(H44A,H44B), C43(H43A,H43B)
3.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
 C25(H25), C27(H27), C26(H26), C32(H32), C33(H33), C40(H40), C41(H41), C42(H42)
3.e Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.16599(17) 0.45603(12) 0.34945(10) 0.0093(3) Uani 1 1 d . U . . .
Nd2 Nd 0.58840(3) 0.15466(2) 0.86558(2) 0.00869(13) Uani 1 1 d . U . . .
Nd1 Nd 0.25066(3) 0.72851(2) 0.33628(2) 0.00821(13) Uani 1 1 d . U . . .
Cu2 Cu 0.67051(17) 0.42851(12) 0.85317(10) 0.0090(3) Uani 1 1 d . U . . .
N10 N 0.9159(11) 0.2150(8) 0.7596(7) 0.0122(10) Uani 1 1 d . U . . .
N3 N -0.0811(11) 0.6662(8) 0.4392(7) 0.0116(9) Uani 1 1 d . U . . .
N5 N 0.3255(12) 0.9690(9) 0.3372(7) 0.0118(10) Uani 1 1 d . U . . .
N9 N 0.8989(11) 0.1014(8) 0.9741(7) 0.0116(10) Uani 1 1 d . U . . .
N4 N -0.0599(11) 0.7754(8) 0.2259(7) 0.0126(10) Uani 1 1 d . U . . .
N8 N 0.5120(12) -0.0860(9) 0.8666(7) 0.0109(10) Uani 1 1 d . U . . .
N7 N 0.7891(10) 0.5441(7) 0.9388(6) 0.0102(11) Uani 1 1 d . U . . .
N2 N 0.0893(10) 0.3327(7) 0.2646(6) 0.0122(12) Uani 1 1 d . U . . .
N1 N 0.0621(7) 0.3709(5) 0.4474(5) 0.0099(10) Uani 1 1 d . U . . .
N6 N 0.7230(7) 0.5265(5) 0.7549(5) 0.0094(10) Uani 1 1 d . U . . .
O9 O 0.3036(10) 0.9235(6) 0.4142(6) 0.0136(9) Uani 1 1 d . U . . .
O10 O 0.3405(10) 0.9093(7) 0.2620(6) 0.0143(8) Uani 1 1 d . U . . .
O6 O -0.0588(9) 0.6143(7) 0.3639(6) 0.0120(7) Uani 1 1 d . U . . .
O13 O -0.2024(10) 0.7794(8) 0.1865(6) 0.0179(18) Uani 1 1 d . U . . .
O1 O 0.2390(10) 0.5519(7) 0.2539(6) 0.0107(6) Uani 1 1 d . U . . .
O4 O 0.4284(9) 0.7513(7) 0.5172(6) 0.0111(9) Uani 1 1 d . U . . .
O5 O 0.0490(9) 0.7328(7) 0.4768(6) 0.0119(7) Uani 1 1 d . U . . .
O1W O 0.5635(8) 0.7423(6) 0.3360(5) 0.0135(8) Uani 1 1 d . U . . .
H1WA H 0.6036 0.7316 0.3926 0.020 Uiso 1 1 d GR . . . .
H1WB H 0.6074 0.8077 0.3212 0.020 Uiso 1 1 d GR . . . .
O8 O 0.0465(9) 0.7214(6) 0.1881(5) 0.0127(8) Uani 1 1 d . U . . .
O14 O 0.3322(10) 1.0667(7) 0.3334(6) 0.0183(17) Uani 1 1 d . U . . .
O2 O 0.2733(9) 0.5742(6) 0.4337(5) 0.0098(6) Uani 1 1 d . U . . .
O7 O -0.0176(9) 0.8231(6) 0.3072(6) 0.0126(8) Uani 1 1 d . U . . .
O12 O -0.2269(9) 0.6549(7) 0.4751(6) 0.0164(16) Uani 1 1 d . U . . .
O3 O 0.3816(10) 0.7011(7) 0.1495(6) 0.0117(8) Uani 1 1 d . U . . .
O20 O 0.5336(10) -0.0363(6) 0.7897(6) 0.0132(8) Uani 1 1 d . U . . .
O27 O 1.0417(10) 0.0977(8) 1.0142(6) 0.0177(18) Uani 1 1 d . U . . .
O19 O 0.4987(9) -0.0236(7) 0.9392(6) 0.0129(8) Uani 1 1 d . U . . .
O21 O 0.7914(9) 0.1560(6) 1.0112(5) 0.0119(8) Uani 1 1 d . U . . .
O22 O 0.8560(9) 0.0547(6) 0.8939(6) 0.0125(8) Uani 1 1 d . U . . .
O2W O 0.2650(8) 0.1322(6) 0.8639(5) 0.0148(9) Uani 1 1 d . U . . .
H2WA H 0.2255 0.1877 0.8342 0.022 Uiso 1 1 d GR . . . .
H2WB H 0.2247 0.1335 0.9247 0.022 Uiso 1 1 d GR . . . .
O15 O 0.6074(9) 0.3306(7) 0.9491(6) 0.0105(6) Uani 1 1 d . U . . .
O18 O 0.4062(10) 0.1345(7) 0.6865(6) 0.0133(9) Uani 1 1 d . U . . .
O24 O 0.8944(9) 0.2658(7) 0.8396(6) 0.0118(7) Uani 1 1 d . U . . .
O28 O 1.0591(9) 0.2276(8) 0.7235(6) 0.0185(17) Uani 1 1 d . U . . .
O16 O 0.5589(9) 0.3110(6) 0.7712(5) 0.0109(6) Uani 1 1 d . U . . .
O26 O 0.5082(10) -0.1816(7) 0.8686(6) 0.0147(15) Uani 1 1 d . U . . .
O23 O 0.7866(9) 0.1515(7) 0.7234(6) 0.0127(8) Uani 1 1 d . U . . .
O17 O 0.4572(10) 0.1846(7) 1.0527(6) 0.0115(8) Uani 1 1 d . U . . .
C1 C 0.1664(15) 0.4007(11) 0.0208(9) 0.0149(16) Uani 1 1 d . U . . .
H1 H 0.1166 0.3316 -0.0079 0.018 Uiso 1 1 calc R . . . .
C2 C 0.5325(14) 0.2785(10) 1.1002(9) 0.0104(16) Uani 1 1 d . U . . .
C3 C 0.5413(13) 0.3116(9) 0.6761(8) 0.0075(11) Uani 1 1 d . U . . .
C4 C 0.2769(13) 0.5747(9) 0.5270(8) 0.0087(12) Uani 1 1 d . U . . .
C5 C 0.4467(15) 0.7877(10) 0.0913(9) 0.015(2) Uani 1 1 d . U . . .
H5A H 0.3499 0.8054 0.0520 0.022 Uiso 1 1 calc GR . . . .
H5B H 0.5358 0.7652 0.0502 0.022 Uiso 1 1 calc GR . . . .
H5C H 0.4988 0.8517 0.1319 0.022 Uiso 1 1 calc GR . . . .
C6 C 0.5515(13) 0.8386(9) 0.5559(9) 0.013(2) Uani 1 1 d . U . . .
H6A H 0.6610 0.8130 0.5724 0.020 Uiso 1 1 calc GR . . . .
H6B H 0.5059 0.8702 0.6132 0.020 Uiso 1 1 calc GR . . . .
H6C H 0.5738 0.8936 0.5093 0.020 Uiso 1 1 calc GR . . . .
C7 C 0.3121(14) 0.6025(10) 0.1015(9) 0.0097(15) Uani 1 1 d . U . . .
C8 C 0.6128(14) 0.3585(9) 1.0407(8) 0.0090(15) Uani 1 1 d . U . . .
C9 C 0.1632(14) 0.4208(10) 0.1196(8) 0.0115(13) Uani 1 1 d . U . . .
C10 C 0.2786(15) 0.0423(10) 0.6450(9) 0.018(2) Uani 1 1 d . U . . .
H10A H 0.3315 0.0055 0.5929 0.027 Uiso 1 1 calc GR . . . .
H10B H 0.1745 0.0686 0.6205 0.027 Uiso 1 1 calc GR . . . .
H10C H 0.2448 -0.0087 0.6938 0.027 Uiso 1 1 calc GR . . . .
C11 C 0.2359(14) 0.5240(9) 0.1600(8) 0.0093(14) Uani 1 1 d . U . . .
C12 C 0.3959(14) 0.0977(10) 1.1116(9) 0.013(2) Uani 1 1 d . U . . .
H12A H 0.3513 0.0319 1.0715 0.020 Uiso 1 1 calc GR . . . .
H12B H 0.3017 0.1176 1.1504 0.020 Uiso 1 1 calc GR . . . .
H12C H 0.4928 0.0844 1.1532 0.020 Uiso 1 1 calc GR . . . .
C13 C 0.4538(13) 0.2147(9) 0.6268(8) 0.0099(13) Uani 1 1 d . U . . .
C14 C 0.3675(13) 0.6689(9) 0.5749(8) 0.0094(13) Uani 1 1 d . U . . .
C15 C 0.6059(12) 0.4013(9) 0.6247(7) 0.0096(12) Uani 1 1 d . U . . .
C16 C 0.6950(14) 0.4594(10) 1.0829(8) 0.0116(14) Uani 1 1 d . U . . .
C17 C 0.3895(13) 0.6801(10) 0.6728(8) 0.0112(13) Uani 1 1 d . U . . .
H17 H 0.4506 0.7453 0.7040 0.013 Uiso 1 1 calc R . . . .
C18 C 0.2230(11) 0.4991(8) 0.6796(7) 0.0112(13) Uani 1 1 d . U . . .
H18 H 0.1718 0.4413 0.7155 0.013 Uiso 1 1 calc R . . . .
C19 C 0.2016(12) 0.4906(9) 0.5808(8) 0.0089(12) Uani 1 1 d . U . . .
C20 C 0.4241(13) 0.2104(10) 0.5307(8) 0.0123(13) Uani 1 1 d . U . . .
H20 H 0.3603 0.1465 0.4987 0.015 Uiso 1 1 calc R . . . .
C21 C 0.4864(13) 0.2986(10) 0.4796(8) 0.0161(15) Uani 1 1 d . U . . .
H21 H 0.4669 0.2939 0.4126 0.019 Uiso 1 1 calc R . . . .
C22 C 0.0932(10) 0.3312(8) 0.1732(7) 0.0117(13) Uani 1 1 d . U . . .
H22 H 0.0455 0.2652 0.1385 0.014 Uiso 1 1 calc R . . . .
C23 C 0.5745(11) 0.3913(9) 0.5233(7) 0.0132(14) Uani 1 1 d . U . . .
H23 H 0.6162 0.4505 0.4866 0.016 Uiso 1 1 calc R . . . .
C24 C 0.7878(10) 0.5462(8) 1.0293(7) 0.0092(12) Uani 1 1 d . U . . .
H24 H 0.8511 0.6082 1.0643 0.011 Uiso 1 1 calc R . . . .
C25 C 0.3184(13) 0.5916(9) 0.7253(8) 0.0134(14) Uani 1 1 d . U . . .
H25 H 0.3364 0.5959 0.7923 0.016 Uiso 1 1 calc R . . . .
C27 C 0.3134(15) 0.5812(11) 0.0037(9) 0.0134(17) Uani 1 1 d . U . . .
H27 H 0.3638 0.6358 -0.0358 0.016 Uiso 1 1 calc R . . . .
C26 C 0.2415(14) 0.4811(10) -0.0344(8) 0.0169(18) Uani 1 1 d . U . . .
H26 H 0.2431 0.4662 -0.1011 0.020 Uiso 1 1 calc R . . . .
C28 C -0.0946(14) 0.1453(9) 0.2619(8) 0.0162(16) Uani 1 1 d . U . . .
H28A H -0.0331 0.1174 0.2077 0.019 Uiso 1 1 calc R . . . .
H28B H -0.1979 0.1733 0.2364 0.019 Uiso 1 1 calc R . . . .
C32 C 0.0941(9) 0.3913(7) 0.5372(6) 0.0112(13) Uani 1 1 d . U . . .
H32 H 0.0446 0.3383 0.5784 0.013 Uiso 1 1 calc R . . . .
C31 C -0.1091(10) 0.1834(7) 0.4704(6) 0.0181(15) Uani 1 1 d . U . . .
H31A H -0.1674 0.2102 0.5263 0.022 Uiso 1 1 calc R . . . .
H31B H -0.0031 0.1563 0.4931 0.022 Uiso 1 1 calc R . . . .
C30 C -0.0580(7) 0.2748(4) 0.4059(3) 0.0119(8) Uani 1 1 d . U . . .
H30 H -0.1684 0.2998 0.3849 0.014 Uiso 1 1 calc R . . . .
C29 C 0.0256(7) 0.2347(4) 0.3167(4) 0.0131(9) Uani 1 1 d . U . . .
H29 H 0.1310 0.2044 0.3380 0.016 Uiso 1 1 calc R . . . .
C33 C 0.6144(14) 0.4039(9) 1.2393(8) 0.0138(16) Uani 1 1 d . U . . .
H33 H 0.6134 0.4193 1.3060 0.017 Uiso 1 1 calc R . . . .
C39 C 0.9479(14) 0.7409(9) 0.9400(8) 0.0142(16) Uani 1 1 d . U . . .
H39A H 0.8422 0.7700 0.9598 0.017 Uiso 1 1 calc R . . . .
H39B H 1.0200 0.7338 0.9977 0.017 Uiso 1 1 calc R . . . .
C36 C 0.8983(10) 0.7134(7) 0.7291(6) 0.0139(13) Uani 1 1 d . U . . .
H36A H 1.0034 0.6829 0.7103 0.017 Uiso 1 1 calc R . . . .
H36B H 0.8275 0.7203 0.6708 0.017 Uiso 1 1 calc R . . . .
C38 C 1.0521(9) 0.8180(7) 0.8758(5) 0.0176(14) Uani 1 1 d . U . . .
H38A H 1.1651 0.7936 0.8634 0.021 Uiso 1 1 calc R . . . .
H38B H 1.0779 0.8912 0.9085 0.021 Uiso 1 1 calc R . . . .
C34 C 0.7904(7) 0.6382(4) 0.7949(3) 0.0118(8) Uani 1 1 d . U . . .
H34 H 0.6864 0.6721 0.8122 0.014 Uiso 1 1 calc R . . . .
C37 C 0.9531(7) 0.8240(4) 0.7812(4) 0.0164(10) Uani 1 1 d . U . . .
H37A H 0.8474 0.8570 0.7931 0.020 Uiso 1 1 calc R . . . .
H37B H 1.0288 0.8716 0.7402 0.020 Uiso 1 1 calc R . . . .
C35 C 0.8932(7) 0.6288(4) 0.8869(4) 0.0115(9) Uani 1 1 d . U . . .
H35 H 1.0033 0.6018 0.8692 0.014 Uiso 1 1 calc R . . . .
C40 C 0.6915(9) 0.5036(7) 0.6659(6) 0.0116(13) Uani 1 1 d . U . . .
H40 H 0.7279 0.5589 0.6241 0.014 Uiso 1 1 calc R . . . .
C41 C 0.6941(14) 0.4798(10) 1.1825(8) 0.0131(15) Uani 1 1 d . U . . .
H41 H 0.7503 0.5480 1.2104 0.016 Uiso 1 1 calc R . . . .
C42 C 0.5320(14) 0.3005(10) 1.1969(8) 0.0117(17) Uani 1 1 d . U . . .
H42 H 0.4767 0.2468 1.2358 0.014 Uiso 1 1 calc R . . . .
C44 C -0.2330(8) 0.0923(4) 0.4157(4) 0.0223(11) Uani 1 1 d . U . . .
H44A H -0.2615 0.0310 0.4567 0.027 Uiso 1 1 calc R . . . .
H44B H -0.3435 0.1182 0.3988 0.027 Uiso 1 1 calc R . . . .
C43 C -0.1542(9) 0.0536(7) 0.3266(6) 0.0206(15) Uani 1 1 d . U . . .
H43A H -0.2419 -0.0021 0.2912 0.025 Uiso 1 1 calc R . . . .
H43B H -0.0524 0.0191 0.3441 0.025 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Nd1 3.3885(17) . ?
Cu1 N2 1.901(9) . ?
Cu1 N1 1.913(7) . ?
Cu1 O1 1.897(8) . ?
Cu1 O2 1.905(8) . ?
Nd2 N8 2.979(11) . ?
Nd2 O20 2.529(8) . ?
Nd2 O19 2.524(8) . ?
Nd2 O21 2.546(7) . ?
Nd2 O22 2.622(7) . ?
Nd2 O2W 2.472(6) . ?
Nd2 O15 2.419(8) . ?
Nd2 O18 2.833(8) . ?
Nd2 O24 2.593(8) . ?
Nd2 O16 2.470(8) . ?
Nd2 O23 2.567(8) . ?
Nd2 O17 2.885(8) . ?
Nd1 N5 2.975(11) . ?
Nd1 O9 2.584(8) . ?
Nd1 O10 2.555(8) . ?
Nd1 O6 2.635(8) . ?
Nd1 O1 2.426(8) . ?
Nd1 O4 2.840(8) . ?
Nd1 O5 2.565(8) . ?
Nd1 O1W 2.399(6) . ?
Nd1 O8 2.571(7) . ?
Nd1 O2 2.464(7) . ?
Nd1 O7 2.586(7) . ?
Nd1 O3 2.876(8) . ?
Cu2 N7 1.922(9) . ?
Cu2 N6 1.916(7) . ?
Cu2 O15 1.903(8) . ?
Cu2 O16 1.891(8) . ?
N10 O24 1.293(11) . ?
N10 O28 1.225(11) . ?
N10 O23 1.248(12) . ?
N3 O6 1.244(11) . ?
N3 O5 1.278(12) . ?
N3 O12 1.242(11) . ?
N5 O9 1.260(12) . ?
N5 O10 1.282(12) . ?
N5 O14 1.221(13) . ?
N9 O27 1.235(10) . ?
N9 O21 1.267(10) . ?
N9 O22 1.253(11) . ?
N4 O13 1.229(11) . ?
N4 O8 1.260(10) . ?
N4 O7 1.271(11) . ?
N8 O20 1.286(13) . ?
N8 O19 1.268(12) . ?
N8 O26 1.195(13) . ?
N7 C24 1.277(12) . ?
N7 C35 1.471(10) . ?
N2 C22 1.291(13) . ?
N2 C29 1.491(10) . ?
N1 C32 1.286(10) . ?
N1 C30 1.475(8) . ?
N6 C34 1.484(8) . ?
N6 C40 1.279(10) . ?
O1 C11 1.350(13) . ?
O4 C6 1.400(13) . ?
O4 C14 1.385(14) . ?
O1W H1WA 0.8742 . ?
O1W H1WB 0.8739 . ?
O2 C4 1.317(13) . ?
O3 C5 1.434(15) . ?
O3 C7 1.393(15) . ?
O2W H2WA 0.9221 . ?
O2W H2WB 0.9218 . ?
O15 C8 1.318(13) . ?
O18 C10 1.472(13) . ?
O18 C13 1.363(14) . ?
O16 C3 1.346(12) . ?
O17 C2 1.354(15) . ?
O17 C12 1.437(15) . ?
C1 H1 0.9500 . ?
C1 C9 1.405(16) . ?
C1 C26 1.375(18) . ?
C2 C8 1.422(17) . ?
C2 C42 1.377(16) . ?
C3 C13 1.422(16) . ?
C3 C15 1.406(16) . ?
C4 C14 1.396(16) . ?
C4 C19 1.396(15) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C11 1.391(17) . ?
C7 C27 1.391(16) . ?
C8 C16 1.408(17) . ?
C9 C11 1.403(16) . ?
C9 C22 1.433(16) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C20 1.365(15) . ?
C14 C17 1.383(15) . ?
C15 C23 1.440(14) . ?
C15 C40 1.425(15) . ?
C16 C24 1.466(16) . ?
C16 C41 1.415(16) . ?
C17 H17 0.9500 . ?
C17 C25 1.416(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(14) . ?
C18 C25 1.382(15) . ?
C19 C32 1.469(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(17) . ?
C21 H21 0.9500 . ?
C21 C23 1.351(16) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.360(18) . ?
C26 H26 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.494(12) . ?
C28 C43 1.532(14) . ?
C32 H32 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.514(9) . ?
C31 C44 1.521(10) . ?
C30 H30 1.0000 . ?
C30 C29 1.529(7) . ?
C29 H29 1.0000 . ?
C33 H33 0.9500 . ?
C33 C41 1.363(17) . ?
C33 C42 1.437(17) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.517(13) . ?
C39 C35 1.541(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C34 1.531(9) . ?
C36 C37 1.521(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.531(9) . ?
C34 H34 1.0000 . ?
C34 C35 1.522(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C35 H35 1.0000 . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.503(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?

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
N2 Cu1 Nd1 136.9(3) . . ?
N2 Cu1 N1 86.7(3) . . ?
N2 Cu1 O2 172.3(3) . . ?
N1 Cu1 Nd1 130.3(2) . . ?
O1 Cu1 Nd1 44.3(3) . . ?
O1 Cu1 N2 95.8(4) . . ?
O1 Cu1 N1 171.1(3) . . ?
O1 Cu1 O2 83.7(4) . . ?
O2 Cu1 Nd1 45.5(2) . . ?
O2 Cu1 N1 95.0(3) . . ?
O20 Nd2 N8 25.4(3) . . ?
O20 Nd2 O21 107.4(2) . . ?
O20 Nd2 O22 68.2(2) . . ?
O20 Nd2 O18 66.2(2) . . ?
O20 Nd2 O24 115.4(2) . . ?
O20 Nd2 O23 72.7(3) . . ?
O20 Nd2 O17 116.6(2) . . ?
O19 Nd2 N8 24.9(2) . . ?
O19 Nd2 O20 50.0(3) . . ?
O19 Nd2 O21 73.3(2) . . ?
O19 Nd2 O22 68.1(2) . . ?
O19 Nd2 O18 105.8(3) . . ?
O19 Nd2 O24 131.5(2) . . ?
O19 Nd2 O23 116.2(3) . . ?
O19 Nd2 O17 68.2(2) . . ?
O21 Nd2 N8 88.3(3) . . ?
O21 Nd2 O22 49.1(2) . . ?
O21 Nd2 O18 169.8(2) . . ?
O21 Nd2 O24 69.4(2) . . ?
O21 Nd2 O23 105.1(2) . . ?
O21 Nd2 O17 60.3(2) . . ?
O22 Nd2 N8 63.1(2) . . ?
O22 Nd2 O18 120.9(2) . . ?
O22 Nd2 O17 103.9(2) . . ?
O2W Nd2 N8 81.7(2) . . ?
O2W Nd2 O20 83.9(2) . . ?
O2W Nd2 O19 76.1(2) . . ?
O2W Nd2 O21 126.1(2) . . ?
O2W Nd2 O22 143.6(2) . . ?
O2W Nd2 O18 62.3(2) . . ?
O2W Nd2 O24 152.1(2) . . ?
O2W Nd2 O23 128.1(2) . . ?
O2W Nd2 O17 67.5(2) . . ?
O15 Nd2 N8 149.5(3) . . ?
O15 Nd2 O20 172.7(3) . . ?
O15 Nd2 O19 124.5(3) . . ?
O15 Nd2 O21 73.1(2) . . ?
O15 Nd2 O22 115.6(2) . . ?
O15 Nd2 O2W 90.0(2) . . ?
O15 Nd2 O18 114.3(2) . . ?
O15 Nd2 O24 71.7(2) . . ?
O15 Nd2 O16 62.0(3) . . ?
O15 Nd2 O23 114.4(3) . . ?
O15 Nd2 O17 57.0(2) . . ?
O18 Nd2 N8 87.6(3) . . ?
O18 Nd2 O17 129.2(2) . . ?
O24 Nd2 N8 124.6(2) . . ?
O24 Nd2 O22 64.2(2) . . ?
O24 Nd2 O18 105.6(2) . . ?
O24 Nd2 O17 115.1(2) . . ?
O16 Nd2 N8 144.4(3) . . ?
O16 Nd2 O20 120.9(3) . . ?
O16 Nd2 O19 158.1(2) . . ?
O16 Nd2 O21 126.3(3) . . ?
O16 Nd2 O22 130.7(2) . . ?
O16 Nd2 O2W 83.3(2) . . ?
O16 Nd2 O18 56.8(2) . . ?
O16 Nd2 O24 69.7(2) . . ?
O16 Nd2 O23 71.3(2) . . ?
O16 Nd2 O17 110.6(2) . . ?
O23 Nd2 N8 93.5(3) . . ?
O23 Nd2 O22 66.2(2) . . ?
O23 Nd2 O18 65.9(2) . . ?
O23 Nd2 O24 49.6(3) . . ?
O23 Nd2 O17 163.9(2) . . ?
O17 Nd2 N8 92.9(3) . . ?
O9 Nd1 N5 25.0(3) . . ?
O9 Nd1 O6 115.1(2) . . ?
O9 Nd1 O4 65.5(2) . . ?
O9 Nd1 O7 68.9(2) . . ?
O9 Nd1 O3 116.4(2) . . ?
O10 Nd1 N5 25.4(3) . . ?
O10 Nd1 O9 50.1(3) . . ?
O10 Nd1 O6 131.9(2) . . ?
O10 Nd1 O4 105.6(2) . . ?
O10 Nd1 O5 115.5(2) . . ?
O10 Nd1 O8 74.5(3) . . ?
O10 Nd1 O7 69.0(2) . . ?
O10 Nd1 O3 67.8(2) . . ?
O6 Nd1 N5 124.7(2) . . ?
O6 Nd1 O4 104.6(2) . . ?
O6 Nd1 O3 115.7(2) . . ?
O1 Nd1 N5 150.1(3) . . ?
O1 Nd1 O9 172.3(3) . . ?
O1 Nd1 O10 124.8(3) . . ?
O1 Nd1 O6 72.6(2) . . ?
O1 Nd1 O4 114.1(2) . . ?
O1 Nd1 O5 115.1(3) . . ?
O1 Nd1 O8 72.6(2) . . ?
O1 Nd1 O2 62.5(3) . . ?
O1 Nd1 O7 115.9(3) . . ?
O1 Nd1 O3 57.4(2) . . ?
O4 Nd1 N5 86.7(3) . . ?
O4 Nd1 O3 130.3(2) . . ?
O5 Nd1 N5 92.6(3) . . ?
O5 Nd1 O9 72.1(3) . . ?
O5 Nd1 O6 49.1(3) . . ?
O5 Nd1 O4 65.7(2) . . ?
O5 Nd1 O8 104.8(2) . . ?
O5 Nd1 O7 65.2(2) . . ?
O5 Nd1 O3 163.4(2) . . ?
O1W Nd1 N5 84.2(2) . . ?
O1W Nd1 O9 86.8(2) . . ?
O1W Nd1 O10 78.2(2) . . ?
O1W Nd1 O6 149.5(2) . . ?
O1W Nd1 O1 86.3(2) . . ?
O1W Nd1 O4 63.9(2) . . ?
O1W Nd1 O5 129.6(2) . . ?
O1W Nd1 O8 125.4(2) . . ?
O1W Nd1 O2 83.0(2) . . ?
O1W Nd1 O7 146.8(2) . . ?
O1W Nd1 O3 66.6(2) . . ?
O8 Nd1 N5 90.1(3) . . ?
O8 Nd1 O9 108.8(2) . . ?
O8 Nd1 O6 69.4(2) . . ?
O8 Nd1 O4 169.8(2) . . ?
O8 Nd1 O7 49.7(2) . . ?
O8 Nd1 O3 59.5(2) . . ?
O2 Nd1 N5 143.4(3) . . ?
O2 Nd1 O9 119.9(2) . . ?
O2 Nd1 O10 158.9(2) . . ?
O2 Nd1 O6 68.0(2) . . ?
O2 Nd1 O4 56.9(2) . . ?
O2 Nd1 O5 70.3(2) . . ?
O2 Nd1 O8 125.0(3) . . ?
O2 Nd1 O7 128.4(2) . . ?
O2 Nd1 O3 112.9(2) . . ?
O7 Nd1 N5 64.2(3) . . ?
O7 Nd1 O6 63.6(2) . . ?
O7 Nd1 O4 120.4(2) . . ?
O7 Nd1 O3 103.4(2) . . ?
O3 Nd1 N5 92.9(3) . . ?
N7 Cu2 Nd2 132.7(2) . . ?
N6 Cu2 Nd2 135.9(2) . . ?
N6 Cu2 N7 86.1(3) . . ?
O15 Cu2 Nd2 43.8(3) . . ?
O15 Cu2 N7 95.3(3) . . ?
O15 Cu2 N6 177.4(3) . . ?
O16 Cu2 Nd2 45.3(2) . . ?
O16 Cu2 N7 177.7(3) . . ?
O16 Cu2 N6 95.4(3) . . ?
O16 Cu2 O15 83.2(4) . . ?
O24 N10 Nd2 59.5(5) . . ?
O28 N10 Nd2 170.2(8) . . ?
O28 N10 O24 120.5(9) . . ?
O28 N10 O23 122.5(10) . . ?
O23 N10 Nd2 58.1(5) . . ?
O23 N10 O24 117.0(9) . . ?
O6 N3 Nd1 61.0(5) . . ?
O6 N3 O5 118.0(9) . . ?
O5 N3 Nd1 57.9(5) . . ?
O12 N3 Nd1 169.5(7) . . ?
O12 N3 O6 120.6(10) . . ?
O12 N3 O5 121.4(10) . . ?
O9 N5 Nd1 59.9(6) . . ?
O9 N5 O10 117.8(10) . . ?
O10 N5 Nd1 58.7(6) . . ?
O14 N5 Nd1 171.0(7) . . ?
O14 N5 O9 121.7(11) . . ?
O14 N5 O10 120.5(10) . . ?
O27 N9 Nd2 168.3(8) . . ?
O27 N9 O21 121.2(9) . . ?
O27 N9 O22 121.8(9) . . ?
O21 N9 Nd2 57.3(5) . . ?
O22 N9 Nd2 60.6(5) . . ?
O22 N9 O21 116.9(8) . . ?
O13 N4 Nd1 169.4(8) . . ?
O13 N4 O8 121.1(9) . . ?
O13 N4 O7 121.0(9) . . ?
O8 N4 Nd1 59.0(5) . . ?
O8 N4 O7 118.0(8) . . ?
O7 N4 Nd1 59.8(4) . . ?
O20 N8 Nd2 57.4(6) . . ?
O19 N8 Nd2 57.0(6) . . ?
O19 N8 O20 113.5(10) . . ?
O26 N8 Nd2 170.1(7) . . ?
O26 N8 O20 122.4(10) . . ?
O26 N8 O19 124.1(10) . . ?
C24 N7 Cu2 125.5(7) . . ?
C24 N7 C35 123.2(8) . . ?
C35 N7 Cu2 111.2(5) . . ?
C22 N2 Cu1 125.4(7) . . ?
C22 N2 C29 123.0(8) . . ?
C29 N2 Cu1 111.6(5) . . ?
C32 N1 Cu1 125.7(6) . . ?
C32 N1 C30 123.7(7) . . ?
C30 N1 Cu1 110.5(4) . . ?
C34 N6 Cu2 111.4(4) . . ?
C40 N6 Cu2 125.8(6) . . ?
C40 N6 C34 122.5(7) . . ?
N5 O9 Nd1 95.1(7) . . ?
N5 O10 Nd1 95.9(6) . . ?
N3 O6 Nd1 94.7(6) . . ?
Cu1 O1 Nd1 102.5(3) . . ?
C11 O1 Cu1 125.3(7) . . ?
C11 O1 Nd1 130.0(7) . . ?
C6 O4 Nd1 128.2(7) . . ?
C14 O4 Nd1 113.0(6) . . ?
C14 O4 C6 118.5(9) . . ?
N3 O5 Nd1 97.1(6) . . ?
Nd1 O1W H1WA 109.5 . . ?
Nd1 O1W H1WB 108.1 . . ?
H1WA O1W H1WB 109.3 . . ?
N4 O8 Nd1 96.1(6) . . ?
Cu1 O2 Nd1 101.0(3) . . ?
C4 O2 Cu1 125.1(7) . . ?
C4 O2 Nd1 127.1(7) . . ?
N4 O7 Nd1 95.1(5) . . ?
C5 O3 Nd1 125.1(7) . . ?
C7 O3 Nd1 113.7(7) . . ?
C7 O3 C5 116.1(10) . . ?
N8 O20 Nd2 97.3(7) . . ?
N8 O19 Nd2 98.0(7) . . ?
N9 O21 Nd2 98.0(6) . . ?
N9 O22 Nd2 94.7(5) . . ?
Nd2 O2W H2WA 110.8 . . ?
Nd2 O2W H2WB 111.4 . . ?
H2WA O2W H2WB 106.8 . . ?
Cu2 O15 Nd2 103.3(3) . . ?
C8 O15 Nd2 130.7(7) . . ?
C8 O15 Cu2 124.6(8) . . ?
C10 O18 Nd2 128.2(7) . . ?
C13 O18 Nd2 116.7(7) . . ?
C13 O18 C10 114.8(9) . . ?
N10 O24 Nd2 95.0(6) . . ?
Cu2 O16 Nd2 101.8(3) . . ?
C3 O16 Nd2 127.4(7) . . ?
C3 O16 Cu2 125.3(7) . . ?
N10 O23 Nd2 97.5(6) . . ?
C2 O17 Nd2 113.4(7) . . ?
C2 O17 C12 115.1(10) . . ?
C12 O17 Nd2 124.3(7) . . ?
C9 C1 H1 120.0 . . ?
C26 C1 H1 120.0 . . ?
C26 C1 C9 119.9(12) . . ?
O17 C2 C8 114.1(11) . . ?
O17 C2 C42 125.4(12) . . ?
C42 C2 C8 120.4(12) . . ?
O16 C3 C13 116.9(10) . . ?
O16 C3 C15 123.5(10) . . ?
C15 C3 C13 119.6(10) . . ?
O2 C4 C14 115.5(10) . . ?
O2 C4 C19 126.3(11) . . ?
C14 C4 C19 118.2(11) . . ?
O3 C5 H5A 109.5 . . ?
O3 C5 H5B 109.5 . . ?
O3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 C6 H6A 109.5 . . ?
O4 C6 H6B 109.5 . . ?
O4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C11 C7 O3 114.2(10) . . ?
C11 C7 C27 121.1(12) . . ?
C27 C7 O3 124.7(12) . . ?
O15 C8 C2 116.5(11) . . ?
O15 C8 C16 124.7(11) . . ?
C16 C8 C2 118.8(11) . . ?
C1 C9 C22 116.8(11) . . ?
C11 C9 C1 118.8(12) . . ?
C11 C9 C22 124.3(11) . . ?
O18 C10 H10A 109.5 . . ?
O18 C10 H10B 109.5 . . ?
O18 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 C7 117.1(11) . . ?
O1 C11 C9 123.6(11) . . ?
C7 C11 C9 119.2(11) . . ?
O17 C12 H12A 109.5 . . ?
O17 C12 H12B 109.5 . . ?
O17 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O18 C13 C3 112.1(10) . . ?
O18 C13 C20 127.5(11) . . ?
C20 C13 C3 120.4(11) . . ?
O4 C14 C4 114.9(10) . . ?
C17 C14 O4 122.6(10) . . ?
C17 C14 C4 122.5(11) . . ?
C3 C15 C23 117.5(11) . . ?
C3 C15 C40 125.0(10) . . ?
C40 C15 C23 117.4(10) . . ?
C8 C16 C24 123.7(11) . . ?
C8 C16 C41 119.8(12) . . ?
C41 C16 C24 116.5(11) . . ?
C14 C17 H17 121.0 . . ?
C14 C17 C25 118.0(11) . . ?
C25 C17 H17 121.0 . . ?
C19 C18 H18 119.9 . . ?
C25 C18 H18 119.9 . . ?
C25 C18 C19 120.1(11) . . ?
C4 C19 C32 122.3(10) . . ?
C18 C19 C4 120.6(11) . . ?
C18 C19 C32 117.2(10) . . ?
C13 C20 H20 119.8 . . ?
C13 C20 C21 120.3(11) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.4 . . ?
C23 C21 C20 121.2(11) . . ?
C23 C21 H21 119.4 . . ?
N2 C22 C9 125.5(10) . . ?
N2 C22 H22 117.2 . . ?
C9 C22 H22 117.2 . . ?
C15 C23 H23 119.6 . . ?
C21 C23 C15 120.8(11) . . ?
C21 C23 H23 119.6 . . ?
N7 C24 C16 124.3(10) . . ?
N7 C24 H24 117.9 . . ?
C16 C24 H24 117.9 . . ?
C17 C25 H25 119.8 . . ?
C18 C25 C17 120.5(11) . . ?
C18 C25 H25 119.8 . . ?
C7 C27 H27 120.5 . . ?
C26 C27 C7 118.9(13) . . ?
C26 C27 H27 120.5 . . ?
C1 C26 H26 119.0 . . ?
C27 C26 C1 121.9(12) . . ?
C27 C26 H26 119.0 . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C29 C28 C43 109.8(8) . . ?
C43 C28 H28A 109.7 . . ?
C43 C28 H28B 109.7 . . ?
N1 C32 C19 124.8(9) . . ?
N1 C32 H32 117.6 . . ?
C19 C32 H32 117.6 . . ?
H31A C31 H31B 108.3 . . ?
C30 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
C30 C31 C44 109.2(6) . . ?
C44 C31 H31A 109.8 . . ?
C44 C31 H31B 109.8 . . ?
N1 C30 C31 116.8(5) . . ?
N1 C30 H30 107.2 . . ?
N1 C30 C29 107.0(4) . . ?
C31 C30 H30 107.2 . . ?
C31 C30 C29 111.0(5) . . ?
C29 C30 H30 107.2 . . ?
N2 C29 C28 116.4(6) . . ?
N2 C29 C30 106.4(5) . . ?
N2 C29 H29 107.2 . . ?
C28 C29 C30 111.9(6) . . ?
C28 C29 H29 107.2 . . ?
C30 C29 H29 107.2 . . ?
C41 C33 H33 120.5 . . ?
C41 C33 C42 119.0(11) . . ?
C42 C33 H33 120.5 . . ?
H39A C39 H39B 108.2 . . ?
C38 C39 H39A 109.7 . . ?
C38 C39 H39B 109.7 . . ?
C38 C39 C35 109.9(8) . . ?
C35 C39 H39A 109.7 . . ?
C35 C39 H39B 109.7 . . ?
H36A C36 H36B 108.3 . . ?
C34 C36 H36A 109.9 . . ?
C34 C36 H36B 109.9 . . ?
C37 C36 H36A 109.9 . . ?
C37 C36 H36B 109.9 . . ?
C37 C36 C34 108.9(6) . . ?
C39 C38 H38A 109.2 . . ?
C39 C38 H38B 109.2 . . ?
C39 C38 C37 112.0(7) . . ?
H38A C38 H38B 107.9 . . ?
C37 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
N6 C34 C36 116.2(5) . . ?
N6 C34 H34 107.1 . . ?
N6 C34 C35 107.4(4) . . ?
C36 C34 H34 107.1 . . ?
C35 C34 C36 111.4(5) . . ?
C35 C34 H34 107.1 . . ?
C36 C37 C38 112.6(5) . . ?
C36 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
N7 C35 C39 117.1(6) . . ?
N7 C35 C34 107.1(5) . . ?
N7 C35 H35 107.2 . . ?
C39 C35 H35 107.2 . . ?
C34 C35 C39 110.8(6) . . ?
C34 C35 H35 107.2 . . ?
N6 C40 C15 124.9(9) . . ?
N6 C40 H40 117.6 . . ?
C15 C40 H40 117.6 . . ?
C16 C41 H41 119.3 . . ?
C33 C41 C16 121.5(12) . . ?
C33 C41 H41 119.3 . . ?
C2 C42 C33 120.5(12) . . ?
C2 C42 H42 119.7 . . ?
C33 C42 H42 119.7 . . ?
C31 C44 H44A 109.3 . . ?
C31 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
C43 C44 C31 111.8(6) . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
C28 C43 H43A 109.1 . . ?
C28 C43 H43B 109.1 . . ?
C44 C43 C28 112.7(7) . . ?
C44 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?

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
Cu1 N2 C22 C9 3.1(13) . . . . ?
Cu1 N2 C29 C28 158.7(6) . . . . ?
Cu1 N2 C29 C30 33.3(6) . . . . ?
Cu1 N1 C32 C19 7.3(10) . . . . ?
Cu1 N1 C30 C31 162.6(5) . . . . ?
Cu1 N1 C30 C29 37.5(5) . . . . ?
Cu1 O1 C11 C7 -173.2(7) . . . . ?
Cu1 O1 C11 C9 5.8(15) . . . . ?
Cu1 O2 C4 C14 178.1(7) . . . . ?
Cu1 O2 C4 C19 -1.1(14) . . . . ?
Nd2 Cu2 O16 C3 -155.2(9) . . . . ?
Nd2 O15 C8 C2 -26.7(14) . . . . ?
Nd2 O15 C8 C16 151.6(8) . . . . ?
Nd2 O18 C13 C3 -20.7(11) . . . . ?
Nd2 O18 C13 C20 160.3(9) . . . . ?
Nd2 O16 C3 C13 30.8(12) . . . . ?
Nd2 O16 C3 C15 -148.5(8) . . . . ?
Nd2 O17 C2 C8 20.3(11) . . . . ?
Nd2 O17 C2 C42 -161.3(9) . . . . ?
Nd1 Cu1 O1 C11 -164.5(9) . . . . ?
Nd1 O1 C11 C7 26.7(14) . . . . ?
Nd1 O1 C11 C9 -154.3(8) . . . . ?
Nd1 O4 C14 C4 20.1(11) . . . . ?
Nd1 O4 C14 C17 -157.9(8) . . . . ?
Nd1 O2 C4 C14 -36.7(12) . . . . ?
Nd1 O2 C4 C19 144.1(8) . . . . ?
Nd1 O3 C7 C11 -18.2(11) . . . . ?
Nd1 O3 C7 C27 160.9(8) . . . . ?
Cu2 N7 C24 C16 0.3(13) . . . . ?
Cu2 N7 C35 C39 161.3(6) . . . . ?
Cu2 N7 C35 C34 36.3(6) . . . . ?
Cu2 N6 C34 C36 158.2(4) . . . . ?
Cu2 N6 C34 C35 32.8(5) . . . . ?
Cu2 N6 C40 C15 2.2(10) . . . . ?
Cu2 O15 C8 C2 169.4(7) . . . . ?
Cu2 O15 C8 C16 -12.2(15) . . . . ?
Cu2 O16 C3 C13 179.7(7) . . . . ?
Cu2 O16 C3 C15 0.4(14) . . . . ?
N2 Cu1 O1 Nd1 161.3(3) . . . . ?
N2 Cu1 O1 C11 -3.2(8) . . . . ?
N1 C30 C29 N2 -44.9(6) . . . . ?
N1 C30 C29 C28 -173.1(6) . . . . ?
N6 Cu2 O16 Nd2 157.1(3) . . . . ?
N6 Cu2 O16 C3 1.9(8) . . . . ?
N6 C34 C35 N7 -44.0(6) . . . . ?
N6 C34 C35 C39 -172.7(6) . . . . ?
O9 N5 O10 Nd1 10.3(10) . . . . ?
O10 N5 O9 Nd1 -10.2(9) . . . . ?
O6 N3 O5 Nd1 10.7(10) . . . . ?
O13 N4 O8 Nd1 -167.6(9) . . . . ?
O13 N4 O7 Nd1 167.7(9) . . . . ?
O4 C14 C17 C25 178.5(9) . . . . ?
O5 N3 O6 Nd1 -10.4(9) . . . . ?
O8 N4 O7 Nd1 -10.4(10) . . . . ?
O14 N5 O9 Nd1 169.6(9) . . . . ?
O14 N5 O10 Nd1 -169.5(8) . . . . ?
O2 Cu1 O1 Nd1 -26.4(3) . . . . ?
O2 Cu1 O1 C11 169.1(8) . . . . ?
O2 C4 C14 O4 4.9(13) . . . . ?
O2 C4 C14 C17 -177.2(9) . . . . ?
O2 C4 C19 C18 176.6(8) . . . . ?
O2 C4 C19 C32 -5.0(15) . . . . ?
O7 N4 O8 Nd1 10.5(10) . . . . ?
O12 N3 O6 Nd1 168.0(9) . . . . ?
O12 N3 O5 Nd1 -167.7(9) . . . . ?
O3 C7 C11 O1 -0.2(14) . . . . ?
O3 C7 C11 C9 -179.3(10) . . . . ?
O3 C7 C27 C26 179.8(10) . . . . ?
O20 N8 O19 Nd2 -10.6(9) . . . . ?
O27 N9 O21 Nd2 166.3(9) . . . . ?
O27 N9 O22 Nd2 -166.7(9) . . . . ?
O19 N8 O20 Nd2 10.6(9) . . . . ?
O21 N9 O22 Nd2 11.0(9) . . . . ?
O22 N9 O21 Nd2 -11.4(9) . . . . ?
O15 Cu2 O16 Nd2 -25.1(3) . . . . ?
O15 Cu2 O16 C3 179.7(8) . . . . ?
O15 C8 C16 C24 -0.9(17) . . . . ?
O15 C8 C16 C41 -179.3(9) . . . . ?
O18 C13 C20 C21 -177.9(10) . . . . ?
O24 N10 O23 Nd2 -9.5(10) . . . . ?
O28 N10 O24 Nd2 -168.6(9) . . . . ?
O28 N10 O23 Nd2 168.5(9) . . . . ?
O16 C3 C13 O18 -1.9(13) . . . . ?
O16 C3 C13 C20 177.2(9) . . . . ?
O16 C3 C15 C23 -178.8(8) . . . . ?
O16 C3 C15 C40 -2.5(15) . . . . ?
O26 N8 O20 Nd2 -168.3(9) . . . . ?
O26 N8 O19 Nd2 168.2(9) . . . . ?
O23 N10 O24 Nd2 9.4(9) . . . . ?
O17 C2 C8 O15 -1.6(14) . . . . ?
O17 C2 C8 C16 179.9(10) . . . . ?
O17 C2 C42 C33 -179.1(10) . . . . ?
C1 C9 C11 O1 179.7(9) . . . . ?
C1 C9 C11 C7 -1.3(16) . . . . ?
C1 C9 C22 N2 175.6(9) . . . . ?
C2 C8 C16 C24 177.5(10) . . . . ?
C2 C8 C16 C41 -0.9(16) . . . . ?
C3 C13 C20 C21 3.2(16) . . . . ?
C3 C15 C23 C21 -0.2(13) . . . . ?
C3 C15 C40 N6 1.1(13) . . . . ?
C4 C14 C17 C25 0.7(15) . . . . ?
C4 C19 C32 N1 1.6(13) . . . . ?
C5 O3 C7 C11 -174.3(10) . . . . ?
C5 O3 C7 C27 4.8(15) . . . . ?
C6 O4 C14 C4 -166.3(10) . . . . ?
C6 O4 C14 C17 15.7(14) . . . . ?
C7 C27 C26 C1 0.5(18) . . . . ?
C8 C2 C42 C33 -0.8(17) . . . . ?
C8 C16 C24 N7 7.3(15) . . . . ?
C8 C16 C41 C33 -0.3(17) . . . . ?
C9 C1 C26 C27 -0.3(17) . . . . ?
C10 O18 C13 C3 165.5(9) . . . . ?
C10 O18 C13 C20 -13.5(15) . . . . ?
C11 C7 C27 C26 -1.2(17) . . . . ?
C11 C9 C22 N2 -0.9(16) . . . . ?
C12 O17 C2 C8 172.1(10) . . . . ?
C12 O17 C2 C42 -9.5(15) . . . . ?
C13 C3 C15 C23 2.0(13) . . . . ?
C13 C3 C15 C40 178.2(9) . . . . ?
C13 C20 C21 C23 -1.3(15) . . . . ?
C14 C4 C19 C18 -2.6(14) . . . . ?
C14 C4 C19 C32 175.9(8) . . . . ?
C14 C17 C25 C18 -3.0(14) . . . . ?
C15 C3 C13 O18 177.4(9) . . . . ?
C15 C3 C13 C20 -3.5(15) . . . . ?
C18 C19 C32 N1 -179.9(7) . . . . ?
C19 C4 C14 O4 -175.9(9) . . . . ?
C19 C4 C14 C17 2.1(15) . . . . ?
C19 C18 C25 C17 2.5(14) . . . . ?
C20 C21 C23 C15 -0.2(14) . . . . ?
C22 N2 C29 C28 -22.3(10) . . . . ?
C22 N2 C29 C30 -147.7(7) . . . . ?
C22 C9 C11 O1 -3.8(17) . . . . ?
C22 C9 C11 C7 175.1(10) . . . . ?
C23 C15 C40 N6 177.4(7) . . . . ?
C24 N7 C35 C39 -22.2(10) . . . . ?
C24 N7 C35 C34 -147.2(7) . . . . ?
C24 C16 C41 C33 -178.8(10) . . . . ?
C25 C18 C19 C4 0.4(14) . . . . ?
C25 C18 C19 C32 -178.2(8) . . . . ?
C27 C7 C11 O1 -179.4(9) . . . . ?
C27 C7 C11 C9 1.6(16) . . . . ?
C26 C1 C9 C11 0.7(17) . . . . ?
C26 C1 C9 C22 -176.0(10) . . . . ?
C32 N1 C30 C31 -15.6(8) . . . . ?
C32 N1 C30 C29 -140.7(6) . . . . ?
C31 C30 C29 N2 -173.5(5) . . . . ?
C31 C30 C29 C28 58.3(8) . . . . ?
C31 C44 C43 C28 -55.0(8) . . . . ?
C30 N1 C32 C19 -174.8(6) . . . . ?
C30 C31 C44 C43 56.0(7) . . . . ?
C29 N2 C22 C9 -175.7(8) . . . . ?
C29 C28 C43 C44 53.7(10) . . . . ?
C39 C38 C37 C36 -55.3(8) . . . . ?
C36 C34 C35 N7 -172.3(6) . . . . ?
C36 C34 C35 C39 59.0(7) . . . . ?
C38 C39 C35 N7 -179.4(7) . . . . ?
C38 C39 C35 C34 -56.3(8) . . . . ?
C34 N6 C40 C15 -171.4(6) . . . . ?
C34 C36 C37 C38 55.4(7) . . . . ?
C37 C36 C34 N6 179.0(5) . . . . ?
C37 C36 C34 C35 -57.6(6) . . . . ?
C35 N7 C24 C16 -175.6(8) . . . . ?
C35 C39 C38 C37 54.2(9) . . . . ?
C40 N6 C34 C36 -27.3(8) . . . . ?
C40 N6 C34 C35 -152.7(5) . . . . ?
C40 C15 C23 C21 -176.7(8) . . . . ?
C41 C16 C24 N7 -174.2(9) . . . . ?
C41 C33 C42 C2 -0.4(17) . . . . ?
C42 C2 C8 O15 179.9(9) . . . . ?
C42 C2 C8 C16 1.4(16) . . . . ?
C42 C33 C41 C16 0.9(16) . . . . ?
C44 C31 C30 N1 179.8(5) . . . . ?
C44 C31 C30 C29 -57.1(7) . . . . ?
C43 C28 C29 N2 -177.4(7) . . . . ?
C43 C28 C29 C30 -54.8(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1046374'
_audit_update_record             
;
2015-04-21 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_audit_creation_date             2015-04-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H24 Cu N5 O13 Sm, C2 H3 N'
_chemical_formula_sum            'C24 H27 Cu N6 O13 Sm'
_chemical_formula_weight         821.40
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.8073(7)
_cell_length_b                   9.1629(5)
_cell_length_c                   24.3229(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.8030(10)
_cell_angle_gamma                90
_cell_volume                     2827.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      3.11
_shelx_estimated_absorpt_T_max   0.655
_shelx_estimated_absorpt_T_min   0.596
_exptl_absorpt_coefficient_mu    2.887
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            reddish-brown
_exptl_crystal_colour_primary    reddish-brown
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            32618
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.119
_diffrn_reflns_theta_min         2.811
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.829
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.937
_reflns_number_gt                11130
_reflns_number_total             12091
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 
;
 Flack x determined using 4765 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.039(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         12091
_refine_ls_number_restraints     414
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0186P)²+2.3556P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0536
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Ternary CH refined with riding coordinates:
 C30(H30), C32(H32), C33(H33), C34(H34)
3.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C31(H31A,H31B), C28(H28A,H28B), C27(H27A,H27B), C38(H38A,
 H38B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C10(H10), C13(H13), C14(H14),
 C19(H19), C21(H21), C26(H26), C40(H40), C39(H39), C41(H41), C42(H42), C44(H44)
3.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Sm1 Sm 0.15274(2) 0.81076(3) 0.13332(2) 0.01126(9) Uani 1 1 d . U . . .
Sm2 Sm 0.84321(2) 0.11093(3) 0.36386(2) 0.01231(10) Uani 1 1 d . U . . .
Cu1 Cu 0.27253(6) 0.78053(12) 0.26857(3) 0.0124(2) Uani 1 1 d . U . . .
Cu2 Cu 0.73207(6) 0.14485(11) 0.22732(3) 0.0116(2) Uani 1 1 d . U . . .
N6 N 0.6231(4) 0.0466(7) 0.1795(2) 0.0112(12) Uani 1 1 d . U . . .
N5 N -0.0446(4) 0.9580(8) 0.1464(2) 0.0139(13) Uani 1 1 d . U . . .
N10 N 0.8454(4) 0.1263(9) 0.4851(2) 0.0192(14) Uani 1 1 d . U . . .
N2 N 0.3635(4) 0.8970(7) 0.3198(2) 0.0116(12) Uani 1 1 d . U . . .
N3 N 0.1466(4) 0.7945(9) 0.0117(2) 0.0176(13) Uani 1 1 d . U . . .
N1 N 0.3066(3) 0.6204(8) 0.31914(18) 0.0121(10) Uani 1 1 d . U . . .
N8 N 1.0407(4) -0.0402(8) 0.3536(2) 0.0182(14) Uani 1 1 d . U . . .
N7 N 0.7195(3) 0.2969(8) 0.17285(18) 0.0118(10) Uani 1 1 d . U . . .
N9 N 0.6486(4) 0.2689(8) 0.3775(2) 0.0194(14) Uani 1 1 d . U . . .
N4 N 0.3441(4) 0.6524(7) 0.1140(2) 0.0175(13) Uani 1 1 d . U . . .
O1 O 0.1860(4) 0.6693(6) 0.21496(18) 0.0134(11) Uani 1 1 d . U . . .
O3 O 0.0432(3) 0.5779(6) 0.13952(17) 0.0149(11) Uani 1 1 d . U . . .
O2 O 0.2464(3) 0.9292(6) 0.21390(17) 0.0129(10) Uani 1 1 d . U . . .
O7 O 0.2528(3) 0.6002(7) 0.10141(17) 0.0184(11) Uani 1 1 d . U . . .
O12 O 0.1525(4) 0.7763(7) -0.03771(18) 0.0243(14) Uani 1 1 d . U . . .
O10 O 0.0140(4) 0.9027(7) 0.1874(2) 0.0190(13) Uani 1 1 d . U . . .
O4 O 0.1985(3) 1.0865(6) 0.12799(16) 0.0138(10) Uani 1 1 d . U . . .
O11 O 0.4232(3) 0.5883(8) 0.1045(2) 0.0321(14) Uani 1 1 d . U . . .
O8 O 0.3498(3) 0.7758(6) 0.13829(18) 0.0189(11) Uani 1 1 d . U . . .
O6 O 0.0770(3) 0.7295(7) 0.03522(19) 0.0240(13) Uani 1 1 d . U . . .
O5 O 0.2098(3) 0.8749(6) 0.04225(18) 0.0188(11) Uani 1 1 d . U . . .
O9 O -0.0148(4) 0.9366(7) 0.09927(19) 0.0234(12) Uani 1 1 d . U . . .
O20 O 0.7398(3) 0.3232(7) 0.39407(17) 0.0184(11) Uani 1 1 d . U . . .
O15 O 0.8176(4) 0.2560(6) 0.28234(18) 0.0139(11) Uani 1 1 d . U . . .
O14 O 0.7527(3) -0.0057(6) 0.28133(17) 0.0131(10) Uani 1 1 d . U . . .
O18 O 0.9875(4) 0.0224(6) 0.3129(2) 0.0175(12) Uani 1 1 d . U . . .
O22 O 0.9142(4) 0.1933(7) 0.46189(19) 0.0229(13) Uani 1 1 d . U . . .
O23 O 0.7819(4) 0.0446(6) 0.45387(19) 0.0223(12) Uani 1 1 d . U . . .
O19 O 1.0069(4) -0.0227(8) 0.40040(19) 0.0249(13) Uani 1 1 d . U . . .
O21 O 0.6466(3) 0.1455(7) 0.35430(17) 0.0196(11) Uani 1 1 d . U . . .
O16 O 0.9561(3) 0.3433(6) 0.36020(17) 0.0140(11) Uani 1 1 d . U . . .
O17 O 0.7950(3) -0.1662(6) 0.36643(16) 0.0151(10) Uani 1 1 d . U . . .
O26 O 0.8398(4) 0.1395(7) 0.53454(18) 0.0247(13) Uani 1 1 d . U . . .
O25 O 0.5682(4) 0.3357(7) 0.3841(2) 0.0291(13) Uani 1 1 d . U . . .
C1 C 0.0343(5) 0.3399(10) 0.1848(3) 0.0152(17) Uani 1 1 d . U . . .
H1 H -0.0181 0.3045 0.1565 0.018 Uiso 1 1 calc R . . . .
C2 C 0.9668(5) 0.5840(9) 0.3169(3) 0.0132(16) Uani 1 1 d . U . . .
H2 H 1.0165 0.6196 0.3464 0.016 Uiso 1 1 calc R . . . .
C3 C 0.8186(5) 0.4816(9) 0.2294(3) 0.0126(15) Uani 1 1 d . U . . .
C4 C 0.7517(5) 0.4296(9) 0.1807(2) 0.0127(13) Uani 1 1 d . U . . .
H4 H 0.7297 0.4985 0.1523 0.015 Uiso 1 1 calc R . . . .
C5 C 0.5909(5) -0.0833(9) 0.1866(3) 0.0126(14) Uani 1 1 d . U . . .
H5 H 0.5400 -0.1230 0.1586 0.015 Uiso 1 1 calc R . . . .
C6 C 0.7006(5) -0.1297(9) 0.2788(2) 0.0128(15) Uani 1 1 d . U . . .
C7 C 0.6769(5) -0.3598(10) 0.3258(3) 0.0158(15) Uani 1 1 d . U . . .
H7 H 0.6938 -0.4224 0.3569 0.019 Uiso 1 1 calc R . . . .
C8 C 0.9279(5) 0.4449(9) 0.3188(3) 0.0137(15) Uani 1 1 d . U . . .
C9 C 0.0749(5) 0.4787(9) 0.1818(2) 0.0119(14) Uani 1 1 d . U . . .
C10 C 0.2672(5) 0.4915(9) 0.3139(2) 0.0118(13) Uani 1 1 d . U . . .
H10 H 0.2915 0.4208 0.3412 0.014 Uiso 1 1 calc R . . . .
C11 C 0.3720(4) 1.1035(11) 0.2589(2) 0.0131(14) Uani 1 1 d . U . . .
C12 C 0.1519(5) 0.5338(9) 0.2223(3) 0.0119(15) Uani 1 1 d . U . . .
C13 C 0.3997(5) 1.0232(9) 0.3098(3) 0.0139(14) Uani 1 1 d . U . . .
H13 H 0.4484 1.0670 0.3380 0.017 Uiso 1 1 calc R . . . .
C14 C 0.3201(5) 1.2800(9) 0.1650(2) 0.0138(15) Uani 1 1 d . U . . .
H14 H 0.3023 1.3401 0.1333 0.017 Uiso 1 1 calc R . . . .
C15 C 0.2741(5) 1.1470(9) 0.1681(2) 0.0125(14) Uani 1 1 d . U . . .
C16 C 0.6262(4) -0.1748(10) 0.2342(2) 0.0123(14) Uani 1 1 d . U . . .
C17 C 0.8525(5) 0.3921(9) 0.2759(3) 0.0115(15) Uani 1 1 d . U . . .
C18 C 0.2978(4) 1.0562(8) 0.2145(3) 0.0110(14) Uani 1 1 d . U . . .
C19 C 0.0716(5) 0.2524(9) 0.2304(3) 0.0168(16) Uani 1 1 d . U . . .
H19 H 0.0448 0.1563 0.2329 0.020 Uiso 1 1 calc R . . . .
C20 C 0.1656(5) 1.1744(9) 0.0798(2) 0.0169(16) Uani 1 1 d . U . . .
H20A H 0.2238 1.1832 0.0577 0.025 Uiso 1 1 calc GR . . . .
H20B H 0.1455 1.2716 0.0915 0.025 Uiso 1 1 calc GR . . . .
H20C H 0.1051 1.1283 0.0575 0.025 Uiso 1 1 calc GR . . . .
C21 C 0.9328(5) 0.6733(10) 0.2712(3) 0.0172(17) Uani 1 1 d . U . . .
H21 H 0.9599 0.7695 0.2695 0.021 Uiso 1 1 calc R . . . .
C22 C 0.7225(4) -0.2231(9) 0.3246(2) 0.0133(15) Uani 1 1 d . U . . .
C23 C 0.8213(5) -0.2566(9) 0.4150(3) 0.0186(16) Uani 1 1 d . U . . .
H23A H 0.8820 -0.2148 0.4386 0.028 Uiso 1 1 calc GR . . . .
H23B H 0.8387 -0.3552 0.4036 0.028 Uiso 1 1 calc GR . . . .
H23C H 0.7609 -0.2611 0.4358 0.028 Uiso 1 1 calc GR . . . .
C24 C -0.0391(5) 0.5307(10) 0.0969(3) 0.0192(18) Uani 1 1 d . U . . .
H24A H -0.0618 0.6131 0.0724 0.029 Uiso 1 1 calc GR . . . .
H24B H -0.0991 0.4948 0.1140 0.029 Uiso 1 1 calc GR . . . .
H24C H -0.0125 0.4523 0.0752 0.029 Uiso 1 1 calc GR . . . .
C25 C 1.0410(5) 0.3868(10) 0.4023(3) 0.0187(18) Uani 1 1 d . U . . .
H25A H 1.0163 0.4641 0.4252 0.028 Uiso 1 1 calc GR . . . .
H25B H 1.1001 0.4232 0.3845 0.028 Uiso 1 1 calc GR . . . .
H25C H 1.0641 0.3026 0.4257 0.028 Uiso 1 1 calc GR . . . .
C26 C 0.1455(4) 0.3029(11) 0.2708(2) 0.0146(14) Uani 1 1 d . U . . .
H26 H 0.1699 0.2417 0.3014 0.017 Uiso 1 1 calc R . . . .
C29 C 0.4833(5) 0.8769(9) 0.4122(3) 0.0154(15) Uani 1 1 d . U . . .
H29A H 0.5468 0.8650 0.3936 0.019 Uiso 1 1 calc R . . . .
H29B H 0.4753 0.9819 0.4204 0.019 Uiso 1 1 calc R . . . .
C31 C 0.4030(5) 0.5728(8) 0.4164(2) 0.0164(14) Uani 1 1 d . U . . .
H31A H 0.4102 0.4676 0.4085 0.020 Uiso 1 1 calc R . . . .
H31B H 0.3383 0.5864 0.4340 0.020 Uiso 1 1 calc R . . . .
C30 C 0.3860(4) 0.8225(6) 0.3742(2) 0.0122(10) Uani 1 1 d . U . . .
H30 H 0.3236 0.8376 0.3942 0.015 Uiso 1 1 calc R . . . .
C28 C 0.4957(5) 0.7898(7) 0.4659(2) 0.0223(14) Uani 1 1 d . U . . .
H28A H 0.4361 0.8124 0.4865 0.027 Uiso 1 1 calc R . . . .
H28B H 0.5615 0.8201 0.4893 0.027 Uiso 1 1 calc R . . . .
C27 C 0.4991(4) 0.6250(6) 0.4559(2) 0.0205(12) Uani 1 1 d . U . . .
H27A H 0.5640 0.6004 0.4400 0.025 Uiso 1 1 calc R . . . .
H27B H 0.5016 0.5732 0.4918 0.025 Uiso 1 1 calc R . . . .
C32 C 0.3942(4) 0.6586(6) 0.3631(2) 0.0128(10) Uani 1 1 d . U . . .
H32 H 0.4613 0.6430 0.3471 0.015 Uiso 1 1 calc R . . . .
O13 O -0.1234(3) 1.0289(7) 0.1519(2) 0.0237(13) Uani 1 1 d . U . . .
O24 O 1.1198(4) -0.1098(7) 0.3495(2) 0.0259(14) Uani 1 1 d . U . . .
C33 C 0.6633(4) 0.2441(6) 0.1197(2) 0.0128(10) Uani 1 1 d . U . . .
H33 H 0.7141 0.1828 0.1020 0.015 Uiso 1 1 calc R . . . .
C34 C 0.5759(4) 0.1423(6) 0.1340(2) 0.0139(11) Uani 1 1 d . U . . .
H34 H 0.5230 0.2050 0.1495 0.017 Uiso 1 1 calc R . . . .
C38 C 0.4776(4) 0.1808(7) 0.0394(2) 0.0200(15) Uani 1 1 d . U . . .
H38A H 0.4459 0.1298 0.0053 0.024 Uiso 1 1 calc R . . . .
H38B H 0.4218 0.2399 0.0532 0.024 Uiso 1 1 calc R . . . .
C35 C 0.5186(5) 0.0680(9) 0.0833(3) 0.0168(15) Uani 1 1 d . U . . .
H35A H 0.4589 0.0107 0.0939 0.020 Uiso 1 1 calc R . . . .
H35B H 0.5671 -0.0001 0.0679 0.020 Uiso 1 1 calc R . . . .
C36 C 0.6201(5) 0.3580(8) 0.0775(2) 0.0157(14) Uani 1 1 d . U . . .
H36A H 0.6782 0.4195 0.0676 0.019 Uiso 1 1 calc R . . . .
H36B H 0.5695 0.4218 0.0935 0.019 Uiso 1 1 calc R . . . .
C37 C 0.5645(4) 0.2809(6) 0.0255(2) 0.0220(12) Uani 1 1 d . U . . .
H37A H 0.5342 0.3551 -0.0017 0.026 Uiso 1 1 calc R . . . .
H37B H 0.6168 0.2233 0.0082 0.026 Uiso 1 1 calc R . . . .
C40 C 0.5803(5) -0.3137(9) 0.2354(3) 0.0168(15) Uani 1 1 d . U . . .
H40 H 0.5315 -0.3455 0.2049 0.020 Uiso 1 1 calc R . . . .
C39 C 0.6053(5) -0.4039(10) 0.2803(2) 0.0172(15) Uani 1 1 d . U . . .
H39 H 0.5736 -0.4976 0.2804 0.021 Uiso 1 1 calc R . . . .
C41 C 0.4194(5) 1.2422(9) 0.2550(3) 0.0134(14) Uani 1 1 d . U . . .
H41 H 0.4694 1.2762 0.2846 0.016 Uiso 1 1 calc R . . . .
C42 C 0.3941(4) 1.3275(10) 0.2091(2) 0.0147(14) Uani 1 1 d . U . . .
H42 H 0.4269 1.4200 0.2071 0.018 Uiso 1 1 calc R . . . .
C43 C 0.1873(5) 0.4472(9) 0.2683(3) 0.0128(15) Uani 1 1 d . U . . .
C44 C 0.8595(5) 0.6212(11) 0.2285(2) 0.0145(15) Uani 1 1 d . U . . .
H44 H 0.8368 0.6830 0.1978 0.017 Uiso 1 1 calc R . . . .
C45 C 0.7742(6) 0.9312(11) 0.0196(3) 0.0255(18) Uani 1 1 d . U . . .
H45A H 0.7142 0.9428 -0.0097 0.038 Uiso 1 1 calc GR . . . .
H45B H 0.8366 0.9018 0.0031 0.038 Uiso 1 1 calc GR . . . .
H45C H 0.7882 1.0241 0.0392 0.038 Uiso 1 1 calc GR . . . .
C46 C 0.2141(6) -0.0035(10) 0.4814(3) 0.0228(18) Uani 1 1 d . U . . .
H46A H 0.2002 -0.0978 0.4629 0.034 Uiso 1 1 calc GR . . . .
H46B H 0.1489 0.0337 0.4933 0.034 Uiso 1 1 calc GR . . . .
H46C H 0.2677 -0.0157 0.5139 0.034 Uiso 1 1 calc GR . . . .
C48 C 0.7495(5) 0.8186(12) 0.0590(3) 0.0203(16) Uani 1 1 d . U . . .
C47 C 0.2514(5) 0.0985(12) 0.4435(3) 0.0222(17) Uani 1 1 d . U . . .
N12 N 0.2807(5) 0.1785(9) 0.4132(3) 0.0305(17) Uani 1 1 d . U . . .
N11 N 0.7290(5) 0.7326(9) 0.0893(3) 0.0314(18) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 N5 2.921(6) . ?
Sm1 N4 2.940(6) . ?
Sm1 O1 2.361(5) . ?
Sm1 O3 2.569(5) . ?
Sm1 O2 2.412(4) . ?
Sm1 O7 2.497(6) . ?
Sm1 O10 2.497(5) . ?
Sm1 O4 2.601(6) . ?
Sm1 O8 2.530(4) . ?
Sm1 O6 2.561(5) . ?
Sm1 O5 2.495(4) . ?
Sm1 O9 2.478(5) . ?
Sm2 N8 2.925(6) . ?
Sm2 N9 2.939(6) . ?
Sm2 O20 2.518(6) . ?
Sm2 O15 2.373(5) . ?
Sm2 O14 2.426(4) . ?
Sm2 O18 2.497(5) . ?
Sm2 O22 2.548(5) . ?
Sm2 O23 2.499(5) . ?
Sm2 O19 2.486(5) . ?
Sm2 O21 2.517(4) . ?
Sm2 O16 2.582(5) . ?
Sm2 O17 2.616(6) . ?
Cu1 N2 1.911(6) . ?
Cu1 N1 1.926(6) . ?
Cu1 O1 1.891(5) . ?
Cu1 O2 1.901(5) . ?
Cu2 N6 1.916(5) . ?
Cu2 N7 1.914(6) . ?
Cu2 O15 1.906(5) . ?
Cu2 O14 1.898(5) . ?
N6 C5 1.279(10) . ?
N6 C34 1.475(7) . ?
N5 O10 1.269(7) . ?
N5 O9 1.273(7) . ?
N5 O13 1.222(7) . ?
N10 O22 1.267(8) . ?
N10 O23 1.277(8) . ?
N10 O26 1.221(6) . ?
N2 C13 1.281(10) . ?
N2 C30 1.482(7) . ?
N3 O12 1.226(6) . ?
N3 O6 1.270(8) . ?
N3 O5 1.260(8) . ?
N1 C10 1.283(10) . ?
N1 C32 1.482(6) . ?
N8 O18 1.261(7) . ?
N8 O19 1.282(7) . ?
N8 O24 1.212(7) . ?
N7 C4 1.289(11) . ?
N7 C33 1.473(7) . ?
N9 O20 1.283(7) . ?
N9 O21 1.263(9) . ?
N9 O25 1.228(7) . ?
N4 O7 1.262(7) . ?
N4 O11 1.219(7) . ?
N4 O8 1.273(8) . ?
O1 C12 1.336(9) . ?
O3 C9 1.392(8) . ?
O3 C24 1.442(7) . ?
O2 C18 1.336(8) . ?
O4 C15 1.392(7) . ?
O4 C20 1.437(8) . ?
O15 C17 1.341(9) . ?
O14 C6 1.315(9) . ?
O16 C8 1.384(9) . ?
O16 C25 1.444(7) . ?
O17 C22 1.383(7) . ?
O17 C23 1.445(8) . ?
C1 H1 0.9500 . ?
C1 C9 1.381(11) . ?
C1 C19 1.398(10) . ?
C2 H2 0.9500 . ?
C2 C8 1.372(12) . ?
C2 C21 1.401(10) . ?
C3 C4 1.444(9) . ?
C3 C17 1.416(10) . ?
C3 C44 1.383(12) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C5 C16 1.450(9) . ?
C6 C16 1.405(8) . ?
C6 C22 1.404(9) . ?
C7 H7 0.9500 . ?
C7 C22 1.384(11) . ?
C7 C39 1.398(9) . ?
C8 C17 1.408(9) . ?
C9 C12 1.390(9) . ?
C10 H10 0.9500 . ?
C10 C43 1.460(9) . ?
C11 C13 1.443(10) . ?
C11 C18 1.407(8) . ?
C11 C41 1.417(12) . ?
C12 C43 1.397(10) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.361(11) . ?
C14 C42 1.401(9) . ?
C15 C18 1.403(9) . ?
C16 C40 1.404(12) . ?
C19 H19 0.9500 . ?
C19 C26 1.351(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C44 1.387(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C43 1.431(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.532(8) . ?
C29 C28 1.520(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C27 1.531(8) . ?
C31 C32 1.509(8) . ?
C30 H30 1.0000 . ?
C30 C32 1.532(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.532(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C32 H32 1.0000 . ?
C33 H33 1.0000 . ?
C33 C34 1.534(7) . ?
C33 C36 1.515(8) . ?
C34 H34 1.0000 . ?
C34 C35 1.509(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C35 1.527(9) . ?
C38 C37 1.516(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.536(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C40 H40 0.9500 . ?
C40 C39 1.371(10) . ?
C39 H39 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.364(9) . ?
C42 H42 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C48 1.471(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C47 1.440(12) . ?
C48 N11 1.135(11) . ?
C47 N12 1.137(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Sm1 N4 176.31(16) . . ?
O1 Sm1 N5 102.82(16) . . ?
O1 Sm1 N4 78.72(16) . . ?
O1 Sm1 O3 62.13(15) . . ?
O1 Sm1 O2 63.29(17) . . ?
O1 Sm1 O7 78.21(16) . . ?
O1 Sm1 O10 78.59(17) . . ?
O1 Sm1 O4 123.98(15) . . ?
O1 Sm1 O8 79.94(16) . . ?
O1 Sm1 O6 128.78(19) . . ?
O1 Sm1 O5 146.59(16) . . ?
O1 Sm1 O9 125.87(16) . . ?
O3 Sm1 N5 83.66(17) . . ?
O3 Sm1 N4 94.20(17) . . ?
O3 Sm1 O4 159.75(14) . . ?
O2 Sm1 N5 92.60(15) . . ?
O2 Sm1 N4 91.08(16) . . ?
O2 Sm1 O3 122.76(15) . . ?
O2 Sm1 O7 112.38(15) . . ?
O2 Sm1 O10 74.39(16) . . ?
O2 Sm1 O4 60.85(15) . . ?
O2 Sm1 O8 68.64(15) . . ?
O2 Sm1 O6 166.24(17) . . ?
O2 Sm1 O5 116.23(16) . . ?
O2 Sm1 O9 112.00(17) . . ?
O7 Sm1 N5 151.52(16) . . ?
O7 Sm1 N4 25.20(16) . . ?
O7 Sm1 O3 71.57(17) . . ?
O7 Sm1 O4 127.33(16) . . ?
O7 Sm1 O8 50.70(17) . . ?
O7 Sm1 O6 68.36(16) . . ?
O10 Sm1 N5 25.59(15) . . ?
O10 Sm1 N4 156.80(16) . . ?
O10 Sm1 O3 79.38(17) . . ?
O10 Sm1 O7 148.90(19) . . ?
O10 Sm1 O4 83.11(17) . . ?
O10 Sm1 O8 142.58(16) . . ?
O10 Sm1 O6 112.48(15) . . ?
O4 Sm1 N5 76.17(16) . . ?
O4 Sm1 N4 105.84(17) . . ?
O8 Sm1 N5 157.75(18) . . ?
O8 Sm1 N4 25.53(17) . . ?
O8 Sm1 O3 116.17(17) . . ?
O8 Sm1 O4 83.99(16) . . ?
O8 Sm1 O6 104.88(14) . . ?
O6 Sm1 N5 90.70(15) . . ?
O6 Sm1 N4 85.75(15) . . ?
O6 Sm1 O3 70.89(16) . . ?
O6 Sm1 O4 107.18(17) . . ?
O5 Sm1 N5 110.51(16) . . ?
O5 Sm1 N4 67.87(16) . . ?
O5 Sm1 O3 118.42(15) . . ?
O5 Sm1 O7 71.44(17) . . ?
O5 Sm1 O10 134.71(17) . . ?
O5 Sm1 O4 68.39(16) . . ?
O5 Sm1 O8 70.23(14) . . ?
O5 Sm1 O6 50.28(16) . . ?
O9 Sm1 N5 25.62(14) . . ?
O9 Sm1 N4 151.53(15) . . ?
O9 Sm1 O3 87.19(18) . . ?
O9 Sm1 O7 135.50(16) . . ?
O9 Sm1 O10 51.17(16) . . ?
O9 Sm1 O4 73.87(17) . . ?
O9 Sm1 O8 152.61(18) . . ?
O9 Sm1 O6 67.83(17) . . ?
O9 Sm1 O5 86.47(15) . . ?
N8 Sm2 N9 177.95(17) . . ?
O20 Sm2 N8 152.38(17) . . ?
O20 Sm2 N9 25.74(17) . . ?
O20 Sm2 O22 68.47(15) . . ?
O20 Sm2 O16 72.08(16) . . ?
O20 Sm2 O17 127.42(16) . . ?
O15 Sm2 N8 102.52(16) . . ?
O15 Sm2 N9 78.20(16) . . ?
O15 Sm2 O20 78.04(16) . . ?
O15 Sm2 O14 63.83(17) . . ?
O15 Sm2 O18 78.15(17) . . ?
O15 Sm2 O22 127.39(18) . . ?
O15 Sm2 O23 147.58(17) . . ?
O15 Sm2 O19 126.07(16) . . ?
O15 Sm2 O21 80.18(16) . . ?
O15 Sm2 O16 61.56(15) . . ?
O15 Sm2 O17 123.88(15) . . ?
O14 Sm2 N8 92.44(16) . . ?
O14 Sm2 N9 89.60(16) . . ?
O14 Sm2 O20 111.75(15) . . ?
O14 Sm2 O18 75.46(16) . . ?
O14 Sm2 O22 167.06(16) . . ?
O14 Sm2 O23 116.48(16) . . ?
O14 Sm2 O19 111.36(18) . . ?
O14 Sm2 O21 67.60(15) . . ?
O14 Sm2 O16 122.80(15) . . ?
O14 Sm2 O17 60.28(15) . . ?
O18 Sm2 N8 25.36(15) . . ?
O18 Sm2 N9 155.82(16) . . ?
O18 Sm2 O20 148.20(18) . . ?
O18 Sm2 O22 111.52(16) . . ?
O18 Sm2 O23 134.25(17) . . ?
O18 Sm2 O21 142.53(15) . . ?
O18 Sm2 O16 78.16(17) . . ?
O18 Sm2 O17 83.66(16) . . ?
O22 Sm2 N8 91.00(16) . . ?
O22 Sm2 N9 87.06(15) . . ?
O22 Sm2 O16 69.98(16) . . ?
O22 Sm2 O17 108.70(16) . . ?
O23 Sm2 N8 109.75(17) . . ?
O23 Sm2 N9 69.44(16) . . ?
O23 Sm2 O20 72.07(17) . . ?
O23 Sm2 O22 50.73(16) . . ?
O23 Sm2 O21 71.47(15) . . ?
O23 Sm2 O16 118.35(16) . . ?
O23 Sm2 O17 68.88(16) . . ?
O19 Sm2 N8 25.82(15) . . ?
O19 Sm2 N9 152.75(15) . . ?
O19 Sm2 O20 136.68(16) . . ?
O19 Sm2 O18 51.11(16) . . ?
O19 Sm2 O22 68.59(18) . . ?
O19 Sm2 O23 85.25(16) . . ?
O19 Sm2 O21 151.60(18) . . ?
O19 Sm2 O16 88.24(17) . . ?
O19 Sm2 O17 72.76(17) . . ?
O21 Sm2 N8 156.60(19) . . ?
O21 Sm2 N9 25.27(17) . . ?
O21 Sm2 O20 51.01(17) . . ?
O21 Sm2 O22 105.93(14) . . ?
O21 Sm2 O16 116.81(17) . . ?
O21 Sm2 O17 83.56(17) . . ?
O16 Sm2 N8 83.83(17) . . ?
O16 Sm2 N9 94.90(17) . . ?
O16 Sm2 O17 159.44(14) . . ?
O17 Sm2 N8 75.64(17) . . ?
O17 Sm2 N9 105.59(17) . . ?
N2 Cu1 Sm1 136.89(18) . . ?
N2 Cu1 N1 86.8(2) . . ?
N1 Cu1 Sm1 134.70(17) . . ?
O1 Cu1 Sm1 40.70(15) . . ?
O1 Cu1 N2 177.1(2) . . ?
O1 Cu1 N1 95.2(2) . . ?
O1 Cu1 O2 82.7(2) . . ?
O2 Cu1 Sm1 42.41(15) . . ?
O2 Cu1 N2 95.1(2) . . ?
O2 Cu1 N1 174.5(2) . . ?
N6 Cu2 Sm2 135.58(17) . . ?
N7 Cu2 Sm2 135.85(17) . . ?
N7 Cu2 N6 86.4(2) . . ?
O15 Cu2 Sm2 41.25(15) . . ?
O15 Cu2 N6 168.4(2) . . ?
O15 Cu2 N7 94.8(2) . . ?
O14 Cu2 Sm2 42.86(14) . . ?
O14 Cu2 N6 95.7(2) . . ?
O14 Cu2 N7 176.84(19) . . ?
O14 Cu2 O15 83.7(2) . . ?
C5 N6 Cu2 125.2(5) . . ?
C5 N6 C34 123.2(5) . . ?
C34 N6 Cu2 111.5(4) . . ?
O10 N5 Sm1 58.2(3) . . ?
O10 N5 O9 115.4(6) . . ?
O9 N5 Sm1 57.3(3) . . ?
O13 N5 Sm1 175.4(5) . . ?
O13 N5 O10 122.4(6) . . ?
O13 N5 O9 122.2(6) . . ?
O22 N10 Sm2 59.4(3) . . ?
O22 N10 O23 116.4(5) . . ?
O23 N10 Sm2 57.2(3) . . ?
O26 N10 Sm2 175.1(5) . . ?
O26 N10 O22 121.9(7) . . ?
O26 N10 O23 121.7(6) . . ?
C13 N2 Cu1 125.8(5) . . ?
C13 N2 C30 123.5(6) . . ?
C30 N2 Cu1 110.6(4) . . ?
O12 N3 Sm1 172.9(5) . . ?
O12 N3 O6 121.2(6) . . ?
O12 N3 O5 122.5(6) . . ?
O6 N3 Sm1 59.8(3) . . ?
O5 N3 Sm1 56.8(3) . . ?
O5 N3 O6 116.3(5) . . ?
C10 N1 Cu1 125.8(4) . . ?
C10 N1 C32 122.6(6) . . ?
C32 N1 Cu1 111.3(4) . . ?
O18 N8 Sm2 58.0(3) . . ?
O18 N8 O19 115.4(6) . . ?
O19 N8 Sm2 57.6(3) . . ?
O24 N8 Sm2 176.5(5) . . ?
O24 N8 O18 122.9(6) . . ?
O24 N8 O19 121.7(6) . . ?
C4 N7 Cu2 126.0(4) . . ?
C4 N7 C33 123.3(5) . . ?
C33 N7 Cu2 110.7(4) . . ?
O20 N9 Sm2 58.5(4) . . ?
O21 N9 Sm2 58.3(3) . . ?
O21 N9 O20 116.8(6) . . ?
O25 N9 Sm2 178.9(5) . . ?
O25 N9 O20 120.6(7) . . ?
O25 N9 O21 122.6(6) . . ?
O7 N4 Sm1 57.4(4) . . ?
O7 N4 O8 116.2(6) . . ?
O11 N4 Sm1 178.3(5) . . ?
O11 N4 O7 122.5(7) . . ?
O11 N4 O8 121.2(6) . . ?
O8 N4 Sm1 58.9(3) . . ?
Cu1 O1 Sm1 107.8(2) . . ?
C12 O1 Sm1 126.7(4) . . ?
C12 O1 Cu1 125.5(5) . . ?
C9 O3 Sm1 118.6(4) . . ?
C9 O3 C24 116.6(6) . . ?
C24 O3 Sm1 124.0(4) . . ?
Cu1 O2 Sm1 105.5(2) . . ?
C18 O2 Sm1 126.2(4) . . ?
C18 O2 Cu1 125.2(4) . . ?
N4 O7 Sm1 97.4(5) . . ?
N5 O10 Sm1 96.2(4) . . ?
C15 O4 Sm1 119.5(4) . . ?
C15 O4 C20 116.5(6) . . ?
C20 O4 Sm1 122.8(4) . . ?
N4 O8 Sm1 95.5(3) . . ?
N3 O6 Sm1 94.8(4) . . ?
N3 O5 Sm1 98.2(4) . . ?
N5 O9 Sm1 97.0(4) . . ?
N9 O20 Sm2 95.8(5) . . ?
Cu2 O15 Sm2 106.8(2) . . ?
C17 O15 Sm2 127.5(4) . . ?
C17 O15 Cu2 125.7(5) . . ?
Cu2 O14 Sm2 105.0(2) . . ?
C6 O14 Sm2 127.0(4) . . ?
C6 O14 Cu2 125.0(4) . . ?
N8 O18 Sm2 96.6(4) . . ?
N10 O22 Sm2 95.3(4) . . ?
N10 O23 Sm2 97.3(4) . . ?
N8 O19 Sm2 96.6(4) . . ?
N9 O21 Sm2 96.4(4) . . ?
C8 O16 Sm2 119.2(4) . . ?
C8 O16 C25 115.3(6) . . ?
C25 O16 Sm2 125.1(4) . . ?
C22 O17 Sm2 119.1(4) . . ?
C22 O17 C23 116.3(6) . . ?
C23 O17 Sm2 123.1(4) . . ?
C9 C1 H1 120.7 . . ?
C9 C1 C19 118.6(7) . . ?
C19 C1 H1 120.7 . . ?
C8 C2 H2 120.2 . . ?
C8 C2 C21 119.6(6) . . ?
C21 C2 H2 120.2 . . ?
C17 C3 C4 123.1(8) . . ?
C44 C3 C4 118.4(7) . . ?
C44 C3 C17 118.2(6) . . ?
N7 C4 C3 125.1(7) . . ?
N7 C4 H4 117.5 . . ?
C3 C4 H4 117.5 . . ?
N6 C5 H5 117.5 . . ?
N6 C5 C16 125.1(6) . . ?
C16 C5 H5 117.5 . . ?
O14 C6 C16 125.2(6) . . ?
O14 C6 C22 116.4(6) . . ?
C22 C6 C16 118.4(7) . . ?
C22 C7 H7 120.7 . . ?
C22 C7 C39 118.5(7) . . ?
C39 C7 H7 120.7 . . ?
O16 C8 C17 113.2(7) . . ?
C2 C8 O16 126.1(6) . . ?
C2 C8 C17 120.7(7) . . ?
C1 C9 O3 124.5(6) . . ?
C1 C9 C12 122.3(7) . . ?
C12 C9 O3 113.2(7) . . ?
N1 C10 H10 118.1 . . ?
N1 C10 C43 123.9(7) . . ?
C43 C10 H10 118.1 . . ?
C18 C11 C13 124.3(8) . . ?
C18 C11 C41 118.4(6) . . ?
C41 C11 C13 117.3(6) . . ?
O1 C12 C9 117.2(7) . . ?
O1 C12 C43 123.9(7) . . ?
C9 C12 C43 118.9(7) . . ?
N2 C13 C11 124.7(7) . . ?
N2 C13 H13 117.7 . . ?
C11 C13 H13 117.7 . . ?
C15 C14 H14 120.4 . . ?
C15 C14 C42 119.3(7) . . ?
C42 C14 H14 120.4 . . ?
O4 C15 C18 112.4(7) . . ?
C14 C15 O4 125.7(6) . . ?
C14 C15 C18 121.9(6) . . ?
C6 C16 C5 123.4(7) . . ?
C40 C16 C5 117.1(6) . . ?
C40 C16 C6 119.5(7) . . ?
O15 C17 C3 124.2(7) . . ?
O15 C17 C8 116.0(7) . . ?
C8 C17 C3 119.9(7) . . ?
O2 C18 C11 123.9(6) . . ?
O2 C18 C15 117.0(6) . . ?
C15 C18 C11 119.0(7) . . ?
C1 C19 H19 119.6 . . ?
C26 C19 C1 120.8(8) . . ?
C26 C19 H19 119.6 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C21 H21 120.0 . . ?
C44 C21 C2 119.9(8) . . ?
C44 C21 H21 120.0 . . ?
O17 C22 C6 113.3(7) . . ?
O17 C22 C7 124.7(6) . . ?
C7 C22 C6 121.9(6) . . ?
O17 C23 H23A 109.5 . . ?
O17 C23 H23B 109.5 . . ?
O17 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C24 H24A 109.5 . . ?
O3 C24 H24B 109.5 . . ?
O3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O16 C25 H25A 109.5 . . ?
O16 C25 H25B 109.5 . . ?
O16 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C26 H26 119.5 . . ?
C19 C26 C43 120.9(7) . . ?
C43 C26 H26 119.5 . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
C28 C29 H29A 109.8 . . ?
C28 C29 H29B 109.8 . . ?
C28 C29 C30 109.3(5) . . ?
H31A C31 H31B 108.2 . . ?
C27 C31 H31A 109.7 . . ?
C27 C31 H31B 109.7 . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
C32 C31 C27 109.7(5) . . ?
N2 C30 C29 115.7(5) . . ?
N2 C30 H30 107.4 . . ?
N2 C30 C32 107.7(4) . . ?
C29 C30 H30 107.4 . . ?
C32 C30 C29 110.9(5) . . ?
C32 C30 H30 107.4 . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C29 C28 C27 112.5(5) . . ?
H28A C28 H28B 107.8 . . ?
C27 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
C31 C27 C28 111.7(5) . . ?
C31 C27 H27A 109.3 . . ?
C31 C27 H27B 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
N1 C32 C31 117.2(5) . . ?
N1 C32 C30 107.2(5) . . ?
N1 C32 H32 107.0 . . ?
C31 C32 C30 111.0(5) . . ?
C31 C32 H32 107.0 . . ?
C30 C32 H32 107.0 . . ?
N7 C33 H33 107.1 . . ?
N7 C33 C34 106.6(4) . . ?
N7 C33 C36 117.3(5) . . ?
C34 C33 H33 107.1 . . ?
C36 C33 H33 107.1 . . ?
C36 C33 C34 111.2(4) . . ?
N6 C34 C33 107.1(4) . . ?
N6 C34 H34 106.8 . . ?
N6 C34 C35 116.7(5) . . ?
C33 C34 H34 106.8 . . ?
C35 C34 C33 112.2(5) . . ?
C35 C34 H34 106.8 . . ?
H38A C38 H38B 107.9 . . ?
C35 C38 H38A 109.2 . . ?
C35 C38 H38B 109.2 . . ?
C37 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
C37 C38 C35 111.8(5) . . ?
C34 C35 C38 110.5(6) . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C38 C35 H35A 109.6 . . ?
C38 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C33 C36 H36A 109.9 . . ?
C33 C36 H36B 109.9 . . ?
C33 C36 C37 109.1(6) . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 109.9 . . ?
C37 C36 H36B 109.9 . . ?
C38 C37 C36 111.5(5) . . ?
C38 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C36 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C16 C40 H40 119.6 . . ?
C39 C40 C16 120.7(6) . . ?
C39 C40 H40 119.6 . . ?
C7 C39 H39 119.6 . . ?
C40 C39 C7 120.9(8) . . ?
C40 C39 H39 119.6 . . ?
C11 C41 H41 119.6 . . ?
C42 C41 C11 120.9(6) . . ?
C42 C41 H41 119.6 . . ?
C14 C42 H42 119.7 . . ?
C41 C42 C14 120.6(8) . . ?
C41 C42 H42 119.7 . . ?
C12 C43 C10 124.6(7) . . ?
C12 C43 C26 118.5(6) . . ?
C26 C43 C10 116.9(6) . . ?
C3 C44 C21 121.7(7) . . ?
C3 C44 H44 119.1 . . ?
C21 C44 H44 119.1 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C48 C45 H45A 109.5 . . ?
C48 C45 H45B 109.5 . . ?
C48 C45 H45C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
N11 C48 C45 179.0(8) . . ?
N12 C47 C46 179.6(10) . . ?

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
Sm1 Cu1 O1 C12 179.0(6) . . . . ?
Sm1 O1 C12 C9 -11.8(8) . . . . ?
Sm1 O1 C12 C43 169.6(5) . . . . ?
Sm1 O3 C9 C1 -169.0(5) . . . . ?
Sm1 O3 C9 C12 12.0(7) . . . . ?
Sm1 O2 C18 C11 -163.6(5) . . . . ?
Sm1 O2 C18 C15 17.4(8) . . . . ?
Sm1 O4 C15 C14 166.8(5) . . . . ?
Sm1 O4 C15 C18 -14.6(7) . . . . ?
Sm2 Cu2 O14 C6 161.5(6) . . . . ?
Sm2 O15 C17 C3 -168.1(5) . . . . ?
Sm2 O15 C17 C8 12.3(8) . . . . ?
Sm2 O14 C6 C16 161.6(5) . . . . ?
Sm2 O14 C6 C22 -18.5(8) . . . . ?
Sm2 O16 C8 C2 167.2(5) . . . . ?
Sm2 O16 C8 C17 -13.3(7) . . . . ?
Sm2 O17 C22 C6 13.4(7) . . . . ?
Sm2 O17 C22 C7 -168.4(5) . . . . ?
Cu1 N2 C13 C11 4.4(10) . . . . ?
Cu1 N2 C30 C29 160.9(4) . . . . ?
Cu1 N2 C30 C32 36.3(5) . . . . ?
Cu1 N1 C10 C43 -1.3(9) . . . . ?
Cu1 N1 C32 C31 157.3(4) . . . . ?
Cu1 N1 C32 C30 31.7(5) . . . . ?
Cu1 O1 C12 C9 169.4(5) . . . . ?
Cu1 O1 C12 C43 -9.2(9) . . . . ?
Cu1 O2 C18 C11 -6.6(9) . . . . ?
Cu1 O2 C18 C15 174.5(4) . . . . ?
Cu2 N6 C5 C16 4.6(10) . . . . ?
Cu2 N6 C34 C33 32.5(5) . . . . ?
Cu2 N6 C34 C35 159.1(4) . . . . ?
Cu2 N7 C4 C3 11.0(9) . . . . ?
Cu2 N7 C33 C34 38.1(5) . . . . ?
Cu2 N7 C33 C36 163.4(4) . . . . ?
Cu2 O15 C17 C3 9.2(9) . . . . ?
Cu2 O15 C17 C8 -170.4(5) . . . . ?
Cu2 O14 C6 C16 4.1(9) . . . . ?
Cu2 O14 C6 C22 -176.0(4) . . . . ?
N6 Cu2 O14 Sm2 -161.3(2) . . . . ?
N6 Cu2 O14 C6 0.2(5) . . . . ?
N6 C5 C16 C6 0.4(11) . . . . ?
N6 C5 C16 C40 178.6(6) . . . . ?
N6 C34 C35 C38 -178.1(5) . . . . ?
N2 C30 C32 N1 -43.4(5) . . . . ?
N2 C30 C32 C31 -172.6(4) . . . . ?
N1 Cu1 O1 Sm1 -167.8(2) . . . . ?
N1 Cu1 O1 C12 11.1(5) . . . . ?
N1 C10 C43 C12 6.8(10) . . . . ?
N1 C10 C43 C26 -175.2(6) . . . . ?
N7 C33 C34 N6 -44.9(6) . . . . ?
N7 C33 C34 C35 -174.2(5) . . . . ?
N7 C33 C36 C37 -179.9(4) . . . . ?
O1 C12 C43 C10 -1.2(11) . . . . ?
O1 C12 C43 C26 -179.2(6) . . . . ?
O3 C9 C12 O1 -1.4(9) . . . . ?
O3 C9 C12 C43 177.3(6) . . . . ?
O2 Cu1 O1 Sm1 7.1(2) . . . . ?
O2 Cu1 O1 C12 -174.0(5) . . . . ?
O7 N4 O8 Sm1 -3.3(5) . . . . ?
O12 N3 O6 Sm1 171.9(6) . . . . ?
O12 N3 O5 Sm1 -171.7(7) . . . . ?
O10 N5 O9 Sm1 -4.4(7) . . . . ?
O4 C15 C18 O2 -0.2(8) . . . . ?
O4 C15 C18 C11 -179.2(5) . . . . ?
O11 N4 O7 Sm1 -177.9(5) . . . . ?
O11 N4 O8 Sm1 178.0(5) . . . . ?
O8 N4 O7 Sm1 3.4(6) . . . . ?
O6 N3 O5 Sm1 6.7(7) . . . . ?
O5 N3 O6 Sm1 -6.5(7) . . . . ?
O9 N5 O10 Sm1 4.3(7) . . . . ?
O20 N9 O21 Sm2 1.1(6) . . . . ?
O15 Cu2 O14 Sm2 7.0(2) . . . . ?
O15 Cu2 O14 C6 168.6(5) . . . . ?
O14 C6 C16 C5 -5.2(11) . . . . ?
O14 C6 C16 C40 176.6(6) . . . . ?
O14 C6 C22 O17 1.5(9) . . . . ?
O14 C6 C22 C7 -176.8(6) . . . . ?
O18 N8 O19 Sm2 5.6(7) . . . . ?
O22 N10 O23 Sm2 -5.4(7) . . . . ?
O23 N10 O22 Sm2 5.2(7) . . . . ?
O19 N8 O18 Sm2 -5.5(7) . . . . ?
O21 N9 O20 Sm2 -1.1(6) . . . . ?
O16 C8 C17 O15 2.0(8) . . . . ?
O16 C8 C17 C3 -177.6(6) . . . . ?
O26 N10 O22 Sm2 -174.5(6) . . . . ?
O26 N10 O23 Sm2 174.3(6) . . . . ?
O25 N9 O20 Sm2 179.2(5) . . . . ?
O25 N9 O21 Sm2 -179.2(5) . . . . ?
C1 C9 C12 O1 179.6(6) . . . . ?
C1 C9 C12 C43 -1.8(10) . . . . ?
C1 C19 C26 C43 0.1(10) . . . . ?
C2 C8 C17 O15 -178.4(6) . . . . ?
C2 C8 C17 C3 2.0(10) . . . . ?
C2 C21 C44 C3 -0.3(10) . . . . ?
C4 N7 C33 C34 -139.7(5) . . . . ?
C4 N7 C33 C36 -14.4(8) . . . . ?
C4 C3 C17 O15 -7.5(10) . . . . ?
C4 C3 C17 C8 172.1(6) . . . . ?
C4 C3 C44 C21 -173.2(6) . . . . ?
C5 N6 C34 C33 -150.2(6) . . . . ?
C5 N6 C34 C35 -23.6(8) . . . . ?
C5 C16 C40 C39 -176.6(6) . . . . ?
C6 C16 C40 C39 1.7(10) . . . . ?
C8 C2 C21 C44 0.6(10) . . . . ?
C9 C1 C19 C26 0.5(10) . . . . ?
C9 C12 C43 C10 -179.7(6) . . . . ?
C9 C12 C43 C26 2.3(10) . . . . ?
C10 N1 C32 C31 -28.6(7) . . . . ?
C10 N1 C32 C30 -154.2(5) . . . . ?
C11 C41 C42 C14 0.3(10) . . . . ?
C13 N2 C30 C29 -20.1(8) . . . . ?
C13 N2 C30 C32 -144.7(6) . . . . ?
C13 C11 C18 O2 -1.7(11) . . . . ?
C13 C11 C18 C15 177.2(7) . . . . ?
C13 C11 C41 C42 -177.3(6) . . . . ?
C14 C15 C18 O2 178.5(6) . . . . ?
C14 C15 C18 C11 -0.5(10) . . . . ?
C15 C14 C42 C41 -0.5(10) . . . . ?
C16 C6 C22 O17 -178.6(6) . . . . ?
C16 C6 C22 C7 3.1(10) . . . . ?
C16 C40 C39 C7 0.1(10) . . . . ?
C17 C3 C4 N7 -3.3(10) . . . . ?
C17 C3 C44 C21 0.8(10) . . . . ?
C18 C11 C13 N2 2.9(11) . . . . ?
C18 C11 C41 C42 -0.2(10) . . . . ?
C19 C1 C9 O3 -178.6(6) . . . . ?
C19 C1 C9 C12 0.4(10) . . . . ?
C19 C26 C43 C10 -179.7(6) . . . . ?
C19 C26 C43 C12 -1.5(10) . . . . ?
C20 O4 C15 C14 -1.2(9) . . . . ?
C20 O4 C15 C18 177.4(6) . . . . ?
C21 C2 C8 O16 178.1(6) . . . . ?
C21 C2 C8 C17 -1.4(10) . . . . ?
C22 C6 C16 C5 174.9(6) . . . . ?
C22 C6 C16 C40 -3.3(9) . . . . ?
C22 C7 C39 C40 -0.3(10) . . . . ?
C23 O17 C22 C6 180.0(6) . . . . ?
C23 O17 C22 C7 -1.8(9) . . . . ?
C24 O3 C9 C1 1.1(9) . . . . ?
C24 O3 C9 C12 -178.0(6) . . . . ?
C25 O16 C8 C2 -5.6(9) . . . . ?
C25 O16 C8 C17 173.9(6) . . . . ?
C29 C30 C32 N1 -170.9(4) . . . . ?
C29 C30 C32 C31 59.9(6) . . . . ?
C29 C28 C27 C31 -54.6(7) . . . . ?
C30 N2 C13 C11 -174.4(6) . . . . ?
C30 C29 C28 C27 54.6(7) . . . . ?
C28 C29 C30 N2 -179.8(5) . . . . ?
C28 C29 C30 C32 -56.9(6) . . . . ?
C27 C31 C32 N1 178.6(5) . . . . ?
C27 C31 C32 C30 -57.8(6) . . . . ?
C32 N1 C10 C43 -174.5(5) . . . . ?
C32 C31 C27 C28 55.0(7) . . . . ?
O13 N5 O10 Sm1 -174.6(6) . . . . ?
O13 N5 O9 Sm1 174.6(6) . . . . ?
O24 N8 O18 Sm2 176.0(6) . . . . ?
O24 N8 O19 Sm2 -176.0(6) . . . . ?
C33 N7 C4 C3 -171.5(5) . . . . ?
C33 C34 C35 C38 -54.0(6) . . . . ?
C33 C36 C37 C38 57.2(6) . . . . ?
C34 N6 C5 C16 -172.3(6) . . . . ?
C34 C33 C36 C37 -56.9(6) . . . . ?
C35 C38 C37 C36 -56.4(7) . . . . ?
C36 C33 C34 N6 -173.9(5) . . . . ?
C36 C33 C34 C35 56.9(6) . . . . ?
C37 C38 C35 C34 54.0(7) . . . . ?
C39 C7 C22 O17 -179.4(6) . . . . ?
C39 C7 C22 C6 -1.3(10) . . . . ?
C41 C11 C13 N2 179.8(6) . . . . ?
C41 C11 C18 O2 -178.6(6) . . . . ?
C41 C11 C18 C15 0.4(9) . . . . ?
C42 C14 C15 O4 179.1(6) . . . . ?
C42 C14 C15 C18 0.6(10) . . . . ?
C44 C3 C4 N7 170.4(6) . . . . ?
C44 C3 C17 O15 178.8(6) . . . . ?
C44 C3 C17 C8 -1.6(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1046375'
_audit_update_record             
;
2015-04-21 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_audit_creation_date             2015-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H24 Cu Eu N5 O13'
_chemical_formula_sum            'C22 H24 Cu Eu N5 O13'
_chemical_formula_weight         781.96
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.2709(5)
_cell_length_b                   12.0444(7)
_cell_length_c                   12.2012(7)
_cell_angle_alpha                101.5260(10)
_cell_angle_beta                 95.2070(10)
_cell_angle_gamma                90.3530(10)
_cell_volume                     1329.02(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.92
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    3.216
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            reddish-brown
_exptl_crystal_colour_primary    reddish-brown
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36979
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.338
_diffrn_reflns_theta_min         3.180
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.990
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                11772
_reflns_number_total             13151
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 
;
 Flack x determined using 5489 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.014(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         13151
_refine_ls_number_restraints     411
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0239
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0161P)²+1.1649P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0479
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7)
3.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C53(H53A,H53B), C52(H52A,H52B), C49(H49A,H49B), C48(H48A,
 H48B), C54(H54A,H54B), C56(H56A,H56B), C57(H57A,H57B)
3.c Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C1AA(H1AA), C4(H4), C14(H14), C15(H15), C16(H16), C20(H20),
 C22(H22), C23(H23), C25(H25), C27(H27), C29(H29), C30(H30), C32(H32), C28(H28),
  C31(H31)
3.d Idealised Me refined as rotating group:
 C3AA(H3AA,H3AB,H3AC), C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Eu1 Eu 0.62448(3) -0.00569(2) 0.26744(2) 0.01146(13) Uani 1 1 d . U . . .
Eu2 Eu 0.96434(3) 0.52661(2) 0.97990(2) 0.01014(12) Uani 1 1 d . U . . .
Cu1 Cu 0.60390(16) 0.27438(13) 0.39055(12) 0.0130(3) Uani 1 1 d . U . . .
Cu2 Cu 0.98871(15) 0.24734(12) 0.85983(12) 0.0110(3) Uani 1 1 d . U . . .
N3 N 0.4660(11) -0.0218(8) 0.4634(8) 0.0205(11) Uani 1 1 d . U . . .
N8 N 1.1173(10) 0.5358(8) 0.7808(8) 0.0158(10) Uani 1 1 d . U . . .
N7 N 1.1366(10) 0.1364(8) 0.8503(7) 0.0131(12) Uani 1 1 d . U . . .
N9 N 0.9667(11) 0.7634(8) 0.9594(8) 0.0136(10) Uani 1 1 d . U . . .
N1 N 0.4504(9) 0.3797(8) 0.4174(7) 0.0119(11) Uani 1 1 d . U . . .
N4 N 0.6255(11) -0.2428(8) 0.2933(8) 0.0137(10) Uani 1 1 d . U . . .
N6 N 0.8745(9) 0.1424(7) 0.7485(7) 0.0120(11) Uani 1 1 d . U . . .
N10 N 0.8871(10) 0.5192(6) 1.2063(6) 0.0178(10) Uani 1 1 d . U . . .
N5 N 0.7104(10) 0.0162(7) 0.0522(6) 0.0213(11) Uani 1 1 d . U . . .
N2 N 0.7302(9) 0.3893(7) 0.4843(7) 0.0111(11) Uani 1 1 d . U . . .
O3 O 0.3873(9) -0.0071(7) 0.1412(7) 0.0151(8) Uani 1 1 d . U . . .
O2 O 0.7476(9) 0.1640(7) 0.3675(7) 0.0183(7) Uani 1 1 d . U . . .
O4 O 0.8995(9) -0.0098(7) 0.3120(7) 0.0172(9) Uani 1 1 d . U . . .
O1 O 0.4866(9) 0.1601(7) 0.2948(7) 0.0143(6) Uani 1 1 d . U . . .
O8 O 0.5722(8) -0.2127(6) 0.2039(6) 0.0157(8) Uani 1 1 d . U . . .
O7 O 0.6977(9) -0.1652(7) 0.3637(7) 0.0149(8) Uani 1 1 d . U . . .
O5 O 0.5829(9) 0.0346(6) 0.4733(6) 0.0200(9) Uani 1 1 d . U . . .
O9 O 0.6834(8) -0.0832(7) 0.0745(6) 0.0202(9) Uani 1 1 d . U . . .
O10 O 0.7041(8) 0.0996(6) 0.1295(5) 0.0189(9) Uani 1 1 d . U . . .
O6 O 0.4179(9) -0.0662(7) 0.3632(7) 0.0172(8) Uani 1 1 d . U . . .
O12 O 0.6067(10) -0.3379(7) 0.3103(7) 0.0219(17) Uani 1 1 d . U . . .
O11 O 0.4094(11) -0.0369(9) 0.5447(8) 0.037(2) Uani 1 1 d . U . . .
O17 O 0.6884(9) 0.5272(7) 0.9349(7) 0.0124(8) Uani 1 1 d . U . . .
O21 O 1.0319(8) 0.7313(6) 1.0435(6) 0.0158(8) Uani 1 1 d . U . . .
O19 O 0.9998(8) 0.4779(6) 0.7735(6) 0.0146(8) Uani 1 1 d . U . . .
O14 O 1.1050(9) 0.3635(7) 0.9572(7) 0.0142(6) Uani 1 1 d . U . . .
O16 O 1.2039(9) 0.5324(7) 1.1062(7) 0.0146(8) Uani 1 1 d . U . . .
O15 O 0.8412(9) 0.3555(7) 0.8853(7) 0.0140(6) Uani 1 1 d . U . . .
O20 O 0.8918(9) 0.6904(6) 0.8885(7) 0.0140(8) Uani 1 1 d . U . . .
O25 O 0.9783(10) 0.8606(7) 0.9477(7) 0.0230(17) Uani 1 1 d . U . . .
O18 O 1.1727(8) 0.5814(6) 0.8789(6) 0.0149(8) Uani 1 1 d . U . . .
O22 O 0.8903(8) 0.6103(6) 1.1704(6) 0.0174(8) Uani 1 1 d . U . . .
O23 O 0.8909(8) 0.4291(6) 1.1300(5) 0.0175(9) Uani 1 1 d . U . . .
O24 O 1.1814(10) 0.5414(8) 0.6975(7) 0.0233(15) Uani 1 1 d . U . . .
C0AA C 0.1474(11) 0.0836(9) 0.1227(9) 0.0145(18) Uani 1 1 d . U . . .
H0AA H 0.1051 0.0205 0.0698 0.017 Uiso 1 1 calc R . . . .
C1AA C 0.3231(11) 0.3659(9) 0.3679(9) 0.0132(14) Uani 1 1 d . U . . .
H1AA H 0.2563 0.4242 0.3884 0.016 Uiso 1 1 calc R . . . .
C2AA C 0.6150(12) 0.4377(10) 0.8629(9) 0.0095(16) Uani 1 1 d . U . . .
C4 C 1.2670(11) 0.1531(9) 0.8981(9) 0.0128(13) Uani 1 1 d . U . . .
H4 H 1.3315 0.0921 0.8833 0.015 Uiso 1 1 calc R . . . .
C5 C 1.3027(11) 0.4457(9) 1.0820(8) 0.0112(16) Uani 1 1 d . U . . .
C6 C 0.2937(11) 0.0820(9) 0.1698(9) 0.0122(16) Uani 1 1 d . U . . .
C3AA C 0.9779(11) -0.1092(9) 0.2738(10) 0.0139(17) Uani 1 1 d . U . . .
H3AA H 0.9200 -0.1586 0.2115 0.021 Uiso 1 1 calc GR . . . .
H3AB H 0.9982 -0.1496 0.3355 0.021 Uiso 1 1 calc GR . . . .
H3AC H 1.0693 -0.0879 0.2482 0.021 Uiso 1 1 calc GR . . . .
C8 C 1.2379(12) 0.3538(9) 1.0025(9) 0.0122(17) Uani 1 1 d . U . . .
C9 C 0.6019(12) 0.6288(9) 0.9627(10) 0.017(2) Uani 1 1 d . U . . .
H9A H 0.5632 0.6517 0.8933 0.026 Uiso 1 1 calc GR . . . .
H9B H 0.6631 0.6903 1.0090 0.026 Uiso 1 1 calc GR . . . .
H9C H 0.5216 0.6121 1.0044 0.026 Uiso 1 1 calc GR . . . .
C10 C 0.7091(11) 0.3443(9) 0.8375(9) 0.0093(15) Uani 1 1 d . U . . .
C11 C 0.8848(11) 0.1756(10) 0.4162(10) 0.0127(18) Uani 1 1 d . U . . .
C12 C 0.9686(12) 0.0812(10) 0.3868(10) 0.0118(18) Uani 1 1 d . U . . .
C13 C 0.2704(12) 0.2674(10) 0.2816(10) 0.0118(16) Uani 1 1 d . U . . .
C14 C 0.4740(12) 0.4336(10) 0.8198(9) 0.0136(18) Uani 1 1 d . U . . .
H14 H 0.4140 0.4969 0.8387 0.016 Uiso 1 1 calc R . . . .
C15 C 0.5021(13) 0.2426(10) 0.7175(9) 0.0135(18) Uani 1 1 d . U . . .
H15 H 0.4621 0.1760 0.6685 0.016 Uiso 1 1 calc R . . . .
C16 C 0.8646(10) 0.3753(9) 0.5177(9) 0.0107(13) Uani 1 1 d . U . . .
H16 H 0.9159 0.4377 0.5655 0.013 Uiso 1 1 calc R . . . .
C17 C 0.3500(12) 0.1734(9) 0.2517(9) 0.0109(16) Uani 1 1 d . U . . .
C18 C 0.3316(14) -0.1040(10) 0.0608(10) 0.0187(19) Uani 1 1 d . U . . .
H18A H 0.2529 -0.1398 0.0909 0.028 Uiso 1 1 calc GR . . . .
H18B H 0.4091 -0.1582 0.0449 0.028 Uiso 1 1 calc GR . . . .
H18C H 0.2944 -0.0806 -0.0087 0.028 Uiso 1 1 calc GR . . . .
C19 C 1.3232(12) 0.2547(10) 0.9713(10) 0.0139(18) Uani 1 1 d . U . . .
C20 C 0.4177(12) 0.3325(9) 0.7456(9) 0.0160(18) Uani 1 1 d . U . . .
H20 H 0.3191 0.3286 0.7157 0.019 Uiso 1 1 calc R . . . .
C21 C 0.6509(13) 0.2462(10) 0.7603(10) 0.0113(17) Uani 1 1 d . U . . .
C22 C 0.7407(10) 0.1489(9) 0.7197(9) 0.0131(14) Uani 1 1 d . U . . .
H22 H 0.6949 0.0864 0.6680 0.016 Uiso 1 1 calc R . . . .
C23 C 1.1120(12) 0.0819(10) 0.4297(10) 0.0122(17) Uani 1 1 d . U . . .
H23 H 1.1694 0.0172 0.4098 0.015 Uiso 1 1 calc R . . . .
C24 C 1.2530(14) 0.6257(10) 1.1967(10) 0.019(2) Uani 1 1 d . U . . .
H24A H 1.1737 0.6782 1.2123 0.028 Uiso 1 1 calc GR . . . .
H24B H 1.3348 0.6656 1.1749 0.028 Uiso 1 1 calc GR . . . .
H24C H 1.2838 0.5963 1.2643 0.028 Uiso 1 1 calc GR . . . .
C25 C 0.0691(12) 0.1791(10) 0.1561(10) 0.018(2) Uani 1 1 d . U . . .
H25 H -0.0278 0.1814 0.1238 0.021 Uiso 1 1 calc R . . . .
C26 C 0.9408(12) 0.2725(10) 0.4875(10) 0.0117(18) Uani 1 1 d . U . . .
C27 C 0.1246(12) 0.2704(9) 0.2337(9) 0.0129(17) Uani 1 1 d . U . . .
H27 H 0.0673 0.3349 0.2554 0.015 Uiso 1 1 calc R . . . .
O26 O 0.8722(13) 0.5144(8) 1.3032(6) 0.040(2) Uani 1 1 d . U . . .
O27 O 0.7251(14) 0.0241(8) -0.0443(7) 0.053(3) Uani 1 1 d . U . . .
C29 C 1.0851(13) 0.2717(10) 0.5316(10) 0.0148(19) Uani 1 1 d . U . . .
H29 H 1.1260 0.3365 0.5828 0.018 Uiso 1 1 calc R . . . .
C30 C 1.4378(11) 0.4460(9) 1.1292(9) 0.0138(17) Uani 1 1 d . U . . .
H30 H 1.4760 0.5097 1.1834 0.017 Uiso 1 1 calc R . . . .
C32 C 1.4643(12) 0.2582(9) 1.0219(9) 0.0163(19) Uani 1 1 d . U . . .
H32 H 1.5220 0.1935 1.0029 0.020 Uiso 1 1 calc R . . . .
C28 C 1.1699(12) 0.1773(9) 0.5015(10) 0.0149(17) Uani 1 1 d . U . . .
H28 H 1.2685 0.1791 0.5309 0.018 Uiso 1 1 calc R . . . .
C31 C 1.5247(12) 0.3501(9) 1.0978(9) 0.0143(17) Uani 1 1 d . U . . .
H31 H 1.6224 0.3496 1.1287 0.017 Uiso 1 1 calc R . . . .
C45 C 1.1810(13) -0.0634(10) 0.7414(10) 0.0189(17) Uani 1 1 d . U . . .
H45A H 1.2495 -0.0794 0.8031 0.023 Uiso 1 1 calc R . . . .
H45B H 1.2378 -0.0337 0.6881 0.023 Uiso 1 1 calc R . . . .
C53 C 0.7181(12) 0.5828(10) 0.6105(10) 0.0158(18) Uani 1 1 d . U . . .
H53A H 0.8219 0.5988 0.6057 0.019 Uiso 1 1 calc R . . . .
H53B H 0.7100 0.5494 0.6777 0.019 Uiso 1 1 calc R . . . .
C52 C 0.4109(11) 0.5841(9) 0.5182(9) 0.0132(14) Uani 1 1 d . U . . .
H52A H 0.4168 0.6143 0.4489 0.016 Uiso 1 1 calc R . . . .
H52B H 0.3078 0.5672 0.5250 0.016 Uiso 1 1 calc R . . . .
C49 C 0.8804(13) -0.0613(10) 0.6370(11) 0.020(2) Uani 1 1 d . U . . .
H49A H 0.8128 -0.0456 0.5746 0.024 Uiso 1 1 calc R . . . .
H49B H 0.8232 -0.0900 0.6906 0.024 Uiso 1 1 calc R . . . .
C48 C 0.9893(7) -0.1498(5) 0.5914(6) 0.0218(12) Uani 1 1 d . U . . .
H48A H 0.9364 -0.2216 0.5562 0.026 Uiso 1 1 calc R . . . .
H48B H 1.0386 -0.1233 0.5323 0.026 Uiso 1 1 calc R . . . .
C54 C 0.6357(6) 0.6933(5) 0.6230(5) 0.0173(12) Uani 1 1 d . U . . .
H54A H 0.6709 0.7440 0.6949 0.021 Uiso 1 1 calc R . . . .
H54B H 0.6548 0.7320 0.5612 0.021 Uiso 1 1 calc R . . . .
C56 C 0.4729(6) 0.6717(5) 0.6206(5) 0.0193(11) Uani 1 1 d . U . . .
H56A H 0.4226 0.7440 0.6209 0.023 Uiso 1 1 calc R . . . .
H56B H 0.4530 0.6452 0.6896 0.023 Uiso 1 1 calc R . . . .
C57 C 1.1020(7) -0.1724(5) 0.6812(5) 0.0216(11) Uani 1 1 d . U . . .
H57A H 1.1726 -0.2267 0.6466 0.026 Uiso 1 1 calc R . . . .
H57B H 1.0546 -0.2070 0.7362 0.026 Uiso 1 1 calc R . . . .
C1 C 0.6592(5) 0.4992(4) 0.5071(5) 0.0127(9) Uani 1 1 d . U . . .
H1 H 0.6685 0.5355 0.4411 0.015 Uiso 1 1 calc R . . . .
C2 C 0.4983(5) 0.4758(4) 0.5117(5) 0.0131(8) Uani 1 1 d . U . . .
H2 H 0.4887 0.4486 0.5830 0.016 Uiso 1 1 calc R . . . .
C3 C 0.9642(6) 0.0473(4) 0.6962(5) 0.0150(9) Uani 1 1 d . U . . .
H3 H 1.0179 0.0748 0.6389 0.018 Uiso 1 1 calc R . . . .
C7 C 1.0765(6) 0.0248(4) 0.7887(5) 0.0141(9) Uani 1 1 d . U . . .
H7 H 1.0224 -0.0081 0.8425 0.017 Uiso 1 1 calc R . . . .


_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
Eu1 N4 2.935(10) . ?
Eu1 N5 2.873(8) . ?
Eu1 O3 2.565(8) . ?
Eu1 O2 2.385(8) . ?
Eu1 O4 2.561(8) . ?
Eu1 O1 2.361(8) . ?
Eu1 O8 2.489(7) . ?
Eu1 O7 2.511(8) . ?
Eu1 O5 2.526(7) . ?
Eu1 O9 2.464(7) . ?
Eu1 O10 2.460(7) . ?
Eu1 O6 2.509(7) . ?
Eu2 N9 2.912(9) . ?
Eu2 N10 2.934(7) . ?
Eu2 O17 2.568(8) . ?
Eu2 O21 2.490(7) . ?
Eu2 O19 2.521(7) . ?
Eu2 O14 2.349(8) . ?
Eu2 O16 2.578(8) . ?
Eu2 O15 2.380(8) . ?
Eu2 O20 2.519(8) . ?
Eu2 O18 2.534(7) . ?
Eu2 O22 2.500(7) . ?
Eu2 O23 2.505(7) . ?
Cu1 N1 1.919(10) . ?
Cu1 N2 1.923(8) . ?
Cu1 O2 1.887(9) . ?
Cu1 O1 1.885(8) . ?
Cu2 N7 1.915(10) . ?
Cu2 N6 1.898(8) . ?
Cu2 O14 1.901(8) . ?
Cu2 O15 1.898(8) . ?
N3 O5 1.258(12) . ?
N3 O6 1.271(12) . ?
N3 O11 1.208(12) . ?
N8 O19 1.277(10) . ?
N8 O18 1.273(11) . ?
N8 O24 1.235(12) . ?
N7 C4 1.290(12) . ?
N7 C7 1.481(10) . ?
N9 O21 1.272(11) . ?
N9 O20 1.258(12) . ?
N9 O25 1.213(11) . ?
N1 C1AA 1.271(12) . ?
N1 C2 1.492(10) . ?
N4 O8 1.276(11) . ?
N4 O7 1.275(12) . ?
N4 O12 1.218(11) . ?
N6 C22 1.265(12) . ?
N6 C3 1.492(10) . ?
N10 O22 1.262(10) . ?
N10 O23 1.283(9) . ?
N10 O26 1.215(10) . ?
N5 O9 1.308(11) . ?
N5 O10 1.239(9) . ?
N5 O27 1.220(10) . ?
N2 C16 1.297(11) . ?
N2 C1 1.470(10) . ?
O3 C6 1.394(14) . ?
O3 C18 1.427(13) . ?
O2 C11 1.349(13) . ?
O4 C3AA 1.424(14) . ?
O4 C12 1.390(14) . ?
O1 C17 1.350(13) . ?
O17 C2AA 1.378(13) . ?
O17 C9 1.466(13) . ?
O14 C8 1.320(13) . ?
O16 C5 1.398(13) . ?
O16 C24 1.448(14) . ?
O15 C10 1.302(13) . ?
C0AA H0AA 0.9500 . ?
C0AA C6 1.426(14) . ?
C0AA C25 1.375(15) . ?
C1AA H1AA 0.9500 . ?
C1AA C13 1.468(15) . ?
C2AA C10 1.429(17) . ?
C2AA C14 1.361(15) . ?
C4 H4 0.9500 . ?
C4 C19 1.428(15) . ?
C5 C8 1.409(13) . ?
C5 C30 1.330(14) . ?
C6 C17 1.393(13) . ?
C3AA H3AA 0.9800 . ?
C3AA H3AB 0.9800 . ?
C3AA H3AC 0.9800 . ?
C8 C19 1.442(16) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C21 1.425(16) . ?
C11 C12 1.387(17) . ?
C11 C26 1.376(16) . ?
C12 C23 1.383(15) . ?
C13 C17 1.361(16) . ?
C13 C27 1.427(14) . ?
C14 H14 0.9500 . ?
C14 C20 1.429(14) . ?
C15 H15 0.9500 . ?
C15 C20 1.346(16) . ?
C15 C21 1.428(16) . ?
C16 H16 0.9500 . ?
C16 C26 1.429(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C32 1.391(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.472(16) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C28 1.372(15) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C27 1.364(14) . ?
C26 C29 1.396(16) . ?
C27 H27 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.394(16) . ?
C30 H30 0.9500 . ?
C30 C31 1.421(14) . ?
C32 H32 0.9500 . ?
C32 C31 1.373(14) . ?
C28 H28 0.9500 . ?
C31 H31 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C57 1.518(13) . ?
C45 C7 1.507(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.527(13) . ?
C53 C1 1.505(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C56 1.530(12) . ?
C52 C2 1.532(12) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48 1.531(13) . ?
C49 C3 1.531(12) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C57 1.511(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C56 1.526(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C1 H1 1.0000 . ?
C1 C2 1.524(7) . ?
C2 H2 1.0000 . ?
C3 H3 1.0000 . ?
C3 C7 1.531(8) . ?
C7 H7 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Eu1 N4 111.5(2) . . ?
O3 Eu1 N4 100.0(3) . . ?
O3 Eu1 N5 74.6(3) . . ?
O2 Eu1 N4 134.3(3) . . ?
O2 Eu1 N5 94.8(3) . . ?
O2 Eu1 O3 123.3(3) . . ?
O2 Eu1 O4 61.8(3) . . ?
O2 Eu1 O8 158.2(3) . . ?
O2 Eu1 O7 108.7(3) . . ?
O2 Eu1 O5 68.0(3) . . ?
O2 Eu1 O9 118.3(3) . . ?
O2 Eu1 O10 71.8(3) . . ?
O2 Eu1 O6 113.9(3) . . ?
O4 Eu1 N4 85.2(3) . . ?
O4 Eu1 N5 81.4(3) . . ?
O4 Eu1 O3 155.8(3) . . ?
O1 Eu1 N4 142.9(3) . . ?
O1 Eu1 N5 95.7(3) . . ?
O1 Eu1 O3 62.5(3) . . ?
O1 Eu1 O2 63.5(3) . . ?
O1 Eu1 O4 124.6(3) . . ?
O1 Eu1 O8 136.0(3) . . ?
O1 Eu1 O7 140.3(3) . . ?
O1 Eu1 O5 74.7(3) . . ?
O1 Eu1 O9 117.1(3) . . ?
O1 Eu1 O10 76.1(3) . . ?
O1 Eu1 O6 78.5(3) . . ?
O8 Eu1 N4 25.6(2) . . ?
O8 Eu1 N5 92.6(2) . . ?
O8 Eu1 O3 78.5(2) . . ?
O8 Eu1 O4 99.3(3) . . ?
O8 Eu1 O7 50.9(2) . . ?
O8 Eu1 O5 104.4(2) . . ?
O8 Eu1 O6 69.4(2) . . ?
O7 Eu1 N4 25.6(2) . . ?
O7 Eu1 N5 124.0(3) . . ?
O7 Eu1 O3 123.5(2) . . ?
O7 Eu1 O4 68.0(3) . . ?
O7 Eu1 O5 66.9(3) . . ?
O5 Eu1 N4 83.7(2) . . ?
O5 Eu1 N5 162.6(2) . . ?
O5 Eu1 O3 111.9(3) . . ?
O5 Eu1 O4 92.1(3) . . ?
O9 Eu1 N4 84.9(3) . . ?
O9 Eu1 N5 27.0(2) . . ?
O9 Eu1 O3 74.0(3) . . ?
O9 Eu1 O4 83.0(3) . . ?
O9 Eu1 O8 65.8(3) . . ?
O9 Eu1 O7 101.1(3) . . ?
O9 Eu1 O5 168.0(2) . . ?
O9 Eu1 O6 127.0(3) . . ?
O10 Eu1 N4 136.0(2) . . ?
O10 Eu1 N5 25.4(2) . . ?
O10 Eu1 O3 79.8(2) . . ?
O10 Eu1 O4 80.1(3) . . ?
O10 Eu1 O8 117.9(2) . . ?
O10 Eu1 O7 141.4(2) . . ?
O10 Eu1 O5 137.7(2) . . ?
O10 Eu1 O9 52.3(2) . . ?
O10 Eu1 O6 147.4(3) . . ?
O6 Eu1 N4 64.5(3) . . ?
O6 Eu1 N5 143.1(3) . . ?
O6 Eu1 O3 70.4(3) . . ?
O6 Eu1 O4 131.8(3) . . ?
O6 Eu1 O7 69.5(3) . . ?
O6 Eu1 O5 50.2(2) . . ?
N9 Eu2 N10 107.4(2) . . ?
O17 Eu2 N9 86.9(3) . . ?
O17 Eu2 N10 83.1(2) . . ?
O17 Eu2 O16 156.1(2) . . ?
O21 Eu2 N9 25.7(2) . . ?
O21 Eu2 N10 89.8(2) . . ?
O21 Eu2 O17 103.5(2) . . ?
O21 Eu2 O19 106.1(2) . . ?
O21 Eu2 O16 74.5(3) . . ?
O21 Eu2 O20 51.2(2) . . ?
O21 Eu2 O18 68.7(2) . . ?
O21 Eu2 O22 66.5(3) . . ?
O21 Eu2 O23 115.3(2) . . ?
O19 Eu2 N9 87.1(2) . . ?
O19 Eu2 N10 163.9(2) . . ?
O19 Eu2 O17 90.9(2) . . ?
O19 Eu2 O16 112.7(3) . . ?
O19 Eu2 O18 51.0(2) . . ?
O14 Eu2 N9 142.7(3) . . ?
O14 Eu2 N10 96.6(3) . . ?
O14 Eu2 O17 124.8(3) . . ?
O14 Eu2 O21 131.7(3) . . ?
O14 Eu2 O19 74.6(3) . . ?
O14 Eu2 O16 62.0(3) . . ?
O14 Eu2 O15 64.3(3) . . ?
O14 Eu2 O20 142.3(3) . . ?
O14 Eu2 O18 77.1(3) . . ?
O14 Eu2 O22 119.1(3) . . ?
O14 Eu2 O23 76.9(3) . . ?
O16 Eu2 N9 97.7(3) . . ?
O16 Eu2 N10 73.1(3) . . ?
O15 Eu2 N9 136.9(3) . . ?
O15 Eu2 N10 97.1(2) . . ?
O15 Eu2 O17 61.1(3) . . ?
O15 Eu2 O21 161.9(3) . . ?
O15 Eu2 O19 67.0(2) . . ?
O15 Eu2 O16 123.5(3) . . ?
O15 Eu2 O20 111.5(3) . . ?
O15 Eu2 O18 113.4(3) . . ?
O15 Eu2 O22 116.1(3) . . ?
O15 Eu2 O23 73.8(2) . . ?
O20 Eu2 N9 25.5(2) . . ?
O20 Eu2 N10 120.8(2) . . ?
O20 Eu2 O17 69.1(3) . . ?
O20 Eu2 O19 70.1(2) . . ?
O20 Eu2 O16 121.3(3) . . ?
O20 Eu2 O18 70.7(3) . . ?
O18 Eu2 N9 66.2(3) . . ?
O18 Eu2 N10 141.2(2) . . ?
O18 Eu2 O17 132.1(3) . . ?
O18 Eu2 O16 70.1(3) . . ?
O22 Eu2 N9 82.2(3) . . ?
O22 Eu2 N10 25.3(2) . . ?
O22 Eu2 O17 80.0(2) . . ?
O22 Eu2 O19 166.2(2) . . ?
O22 Eu2 O16 77.5(3) . . ?
O22 Eu2 O20 96.8(2) . . ?
O22 Eu2 O18 130.0(2) . . ?
O22 Eu2 O23 50.6(2) . . ?
O23 Eu2 N9 132.5(2) . . ?
O23 Eu2 N10 25.8(2) . . ?
O23 Eu2 O17 81.3(3) . . ?
O23 Eu2 O19 138.6(2) . . ?
O23 Eu2 O16 78.3(2) . . ?
O23 Eu2 O20 140.1(2) . . ?
O23 Eu2 O18 145.9(3) . . ?
N1 Cu1 Eu1 135.4(3) . . ?
N1 Cu1 N2 86.9(4) . . ?
N2 Cu1 Eu1 137.0(3) . . ?
O2 Cu1 Eu1 42.1(3) . . ?
O2 Cu1 N1 176.3(4) . . ?
O2 Cu1 N2 95.2(4) . . ?
O1 Cu1 Eu1 41.3(3) . . ?
O1 Cu1 N1 95.0(4) . . ?
O1 Cu1 N2 177.6(4) . . ?
O1 Cu1 O2 82.9(4) . . ?
N7 Cu2 Eu2 136.3(3) . . ?
N6 Cu2 Eu2 135.2(3) . . ?
N6 Cu2 N7 87.4(4) . . ?
N6 Cu2 O14 172.8(4) . . ?
N6 Cu2 O15 95.2(4) . . ?
O14 Cu2 Eu2 41.5(3) . . ?
O14 Cu2 N7 95.0(4) . . ?
O15 Cu2 Eu2 42.4(2) . . ?
O15 Cu2 N7 173.9(4) . . ?
O15 Cu2 O14 83.0(4) . . ?
O5 N3 Eu1 58.1(5) . . ?
O5 N3 O6 115.4(9) . . ?
O6 N3 Eu1 57.4(5) . . ?
O11 N3 Eu1 173.8(9) . . ?
O11 N3 O5 121.4(10) . . ?
O11 N3 O6 123.1(10) . . ?
O19 N8 Eu2 58.4(5) . . ?
O18 N8 Eu2 59.0(5) . . ?
O18 N8 O19 117.2(8) . . ?
O24 N8 Eu2 179.0(8) . . ?
O24 N8 O19 122.1(9) . . ?
O24 N8 O18 120.6(9) . . ?
C4 N7 Cu2 125.4(8) . . ?
C4 N7 C7 124.1(9) . . ?
C7 N7 Cu2 110.3(5) . . ?
O21 N9 Eu2 58.2(5) . . ?
O20 N9 Eu2 59.5(5) . . ?
O20 N9 O21 117.6(9) . . ?
O25 N9 Eu2 174.8(8) . . ?
O25 N9 O21 120.8(9) . . ?
O25 N9 O20 121.6(10) . . ?
C1AA N1 Cu1 125.0(8) . . ?
C1AA N1 C2 124.6(9) . . ?
C2 N1 Cu1 110.2(5) . . ?
O8 N4 Eu1 57.3(5) . . ?
O7 N4 Eu1 58.3(5) . . ?
O7 N4 O8 114.8(9) . . ?
O12 N4 Eu1 170.5(8) . . ?
O12 N4 O8 122.3(9) . . ?
O12 N4 O7 122.9(9) . . ?
C22 N6 Cu2 126.5(8) . . ?
C22 N6 C3 122.8(8) . . ?
C3 N6 Cu2 110.7(5) . . ?
O22 N10 Eu2 57.8(4) . . ?
O22 N10 O23 114.4(7) . . ?
O23 N10 Eu2 58.1(4) . . ?
O26 N10 Eu2 172.4(8) . . ?
O26 N10 O22 124.0(8) . . ?
O26 N10 O23 121.4(8) . . ?
O9 N5 Eu1 58.8(4) . . ?
O10 N5 Eu1 58.3(5) . . ?
O10 N5 O9 117.0(8) . . ?
O27 N5 Eu1 170.3(9) . . ?
O27 N5 O9 119.4(8) . . ?
O27 N5 O10 123.1(8) . . ?
C16 N2 Cu1 125.1(7) . . ?
C16 N2 C1 123.3(8) . . ?
C1 N2 Cu1 111.4(5) . . ?
C6 O3 Eu1 117.4(6) . . ?
C6 O3 C18 117.5(9) . . ?
C18 O3 Eu1 123.5(7) . . ?
Cu1 O2 Eu1 105.8(4) . . ?
C11 O2 Eu1 127.7(7) . . ?
C11 O2 Cu1 125.5(7) . . ?
C3AA O4 Eu1 121.0(7) . . ?
C12 O4 Eu1 118.6(7) . . ?
C12 O4 C3AA 119.9(9) . . ?
Cu1 O1 Eu1 106.9(4) . . ?
C17 O1 Eu1 127.9(6) . . ?
C17 O1 Cu1 125.3(7) . . ?
N4 O8 Eu1 97.1(6) . . ?
N4 O7 Eu1 96.1(6) . . ?
N3 O5 Eu1 96.9(6) . . ?
N5 O9 Eu1 94.2(5) . . ?
N5 O10 Eu1 96.3(5) . . ?
N3 O6 Eu1 97.4(6) . . ?
C2AA O17 Eu2 121.4(7) . . ?
C2AA O17 C9 114.1(9) . . ?
C9 O17 Eu2 123.3(6) . . ?
N9 O21 Eu2 96.0(6) . . ?
N8 O19 Eu2 96.0(5) . . ?
Cu2 O14 Eu2 106.1(4) . . ?
C8 O14 Eu2 127.2(6) . . ?
C8 O14 Cu2 126.7(7) . . ?
C5 O16 Eu2 119.6(6) . . ?
C5 O16 C24 115.4(9) . . ?
C24 O16 Eu2 124.8(7) . . ?
Cu2 O15 Eu2 105.1(3) . . ?
C10 O15 Eu2 127.2(7) . . ?
C10 O15 Cu2 125.9(7) . . ?
N9 O20 Eu2 95.0(6) . . ?
N8 O18 Eu2 95.5(6) . . ?
N10 O22 Eu2 97.0(5) . . ?
N10 O23 Eu2 96.1(5) . . ?
C6 C0AA H0AA 120.9 . . ?
C25 C0AA H0AA 120.9 . . ?
C25 C0AA C6 118.2(10) . . ?
N1 C1AA H1AA 117.2 . . ?
N1 C1AA C13 125.5(10) . . ?
C13 C1AA H1AA 117.2 . . ?
O17 C2AA C10 110.2(10) . . ?
C14 C2AA O17 127.3(11) . . ?
C14 C2AA C10 122.5(11) . . ?
N7 C4 H4 117.0 . . ?
N7 C4 C19 126.0(10) . . ?
C19 C4 H4 117.0 . . ?
O16 C5 C8 110.6(9) . . ?
C30 C5 O16 125.8(9) . . ?
C30 C5 C8 123.6(10) . . ?
O3 C6 C0AA 124.5(9) . . ?
C17 C6 O3 116.0(9) . . ?
C17 C6 C0AA 119.5(10) . . ?
O4 C3AA H3AA 109.5 . . ?
O4 C3AA H3AB 109.5 . . ?
O4 C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
O14 C8 C5 119.0(9) . . ?
O14 C8 C19 123.1(9) . . ?
C5 C8 C19 117.9(10) . . ?
O17 C9 H9A 109.5 . . ?
O17 C9 H9B 109.5 . . ?
O17 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O15 C10 C2AA 117.9(10) . . ?
O15 C10 C21 125.0(10) . . ?
C21 C10 C2AA 117.1(10) . . ?
O2 C11 C12 114.3(10) . . ?
O2 C11 C26 124.1(11) . . ?
C26 C11 C12 121.6(10) . . ?
C11 C12 O4 115.7(10) . . ?
C23 C12 O4 123.9(11) . . ?
C23 C12 C11 120.4(11) . . ?
C17 C13 C1AA 123.4(10) . . ?
C17 C13 C27 120.0(10) . . ?
C27 C13 C1AA 116.5(10) . . ?
C2AA C14 H14 120.6 . . ?
C2AA C14 C20 118.9(11) . . ?
C20 C14 H14 120.6 . . ?
C20 C15 H15 119.6 . . ?
C20 C15 C21 120.8(10) . . ?
C21 C15 H15 119.6 . . ?
N2 C16 H16 117.7 . . ?
N2 C16 C26 124.6(10) . . ?
C26 C16 H16 117.7 . . ?
O1 C17 C6 114.4(9) . . ?
O1 C17 C13 124.7(9) . . ?
C13 C17 C6 120.8(10) . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C19 C8 123.3(10) . . ?
C32 C19 C4 119.6(10) . . ?
C32 C19 C8 117.0(10) . . ?
C14 C20 H20 119.5 . . ?
C15 C20 C14 121.1(11) . . ?
C15 C20 H20 119.5 . . ?
C10 C21 C15 119.5(10) . . ?
C10 C21 C22 122.1(10) . . ?
C15 C21 C22 118.4(10) . . ?
N6 C22 C21 124.8(10) . . ?
N6 C22 H22 117.6 . . ?
C21 C22 H22 117.6 . . ?
C12 C23 H23 120.5 . . ?
C28 C23 C12 119.0(11) . . ?
C28 C23 H23 120.5 . . ?
O16 C24 H24A 109.5 . . ?
O16 C24 H24B 109.5 . . ?
O16 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C0AA C25 H25 118.6 . . ?
C27 C25 C0AA 122.8(10) . . ?
C27 C25 H25 118.6 . . ?
C11 C26 C16 125.3(11) . . ?
C11 C26 C29 117.4(11) . . ?
C29 C26 C16 117.2(10) . . ?
C13 C27 H27 120.7 . . ?
C25 C27 C13 118.7(10) . . ?
C25 C27 H27 120.7 . . ?
C26 C29 H29 119.5 . . ?
C28 C29 C26 121.0(11) . . ?
C28 C29 H29 119.5 . . ?
C5 C30 H30 120.3 . . ?
C5 C30 C31 119.4(10) . . ?
C31 C30 H30 120.3 . . ?
C19 C32 H32 118.2 . . ?
C31 C32 C19 123.6(10) . . ?
C31 C32 H32 118.2 . . ?
C23 C28 C29 120.5(10) . . ?
C23 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.6(10) . . ?
C32 C31 H31 120.7 . . ?
H45A C45 H45B 108.0 . . ?
C57 C45 H45A 109.4 . . ?
C57 C45 H45B 109.4 . . ?
C7 C45 H45A 109.4 . . ?
C7 C45 H45B 109.4 . . ?
C7 C45 C57 111.3(8) . . ?
H53A C53 H53B 108.0 . . ?
C54 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
C1 C53 H53A 109.4 . . ?
C1 C53 H53B 109.4 . . ?
C1 C53 C54 111.2(8) . . ?
H52A C52 H52B 108.3 . . ?
C56 C52 H52A 109.9 . . ?
C56 C52 H52B 109.9 . . ?
C56 C52 C2 108.8(7) . . ?
C2 C52 H52A 109.9 . . ?
C2 C52 H52B 109.9 . . ?
H49A C49 H49B 108.4 . . ?
C48 C49 H49A 110.0 . . ?
C48 C49 H49B 110.0 . . ?
C3 C49 H49A 110.0 . . ?
C3 C49 H49B 110.0 . . ?
C3 C49 C48 108.5(8) . . ?
C49 C48 H48A 109.0 . . ?
C49 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C57 C48 C49 112.9(7) . . ?
C57 C48 H48A 109.0 . . ?
C57 C48 H48B 109.0 . . ?
C53 C54 H54A 109.4 . . ?
C53 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
C56 C54 C53 111.3(6) . . ?
C56 C54 H54A 109.4 . . ?
C56 C54 H54B 109.4 . . ?
C52 C56 H56A 108.9 . . ?
C52 C56 H56B 108.9 . . ?
C54 C56 C52 113.4(6) . . ?
C54 C56 H56A 108.9 . . ?
C54 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
C45 C57 H57A 109.5 . . ?
C45 C57 H57B 109.5 . . ?
C48 C57 C45 110.8(6) . . ?
C48 C57 H57A 109.5 . . ?
C48 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
N2 C1 C53 116.7(6) . . ?
N2 C1 H1 107.3 . . ?
N2 C1 C2 107.6(5) . . ?
C53 C1 H1 107.3 . . ?
C53 C1 C2 110.1(6) . . ?
C2 C1 H1 107.3 . . ?
N1 C2 C52 116.1(6) . . ?
N1 C2 C1 108.1(5) . . ?
N1 C2 H2 106.9 . . ?
C52 C2 H2 106.9 . . ?
C1 C2 C52 111.6(5) . . ?
C1 C2 H2 106.9 . . ?
N6 C3 C49 115.7(6) . . ?
N6 C3 H3 107.5 . . ?
N6 C3 C7 106.9(5) . . ?
C49 C3 H3 107.5 . . ?
C7 C3 C49 111.5(6) . . ?
C7 C3 H3 107.5 . . ?
N7 C7 C45 118.0(7) . . ?
N7 C7 C3 107.1(5) . . ?
N7 C7 H7 106.8 . . ?
C45 C7 C3 110.8(6) . . ?
C45 C7 H7 106.8 . . ?
C3 C7 H7 106.8 . . ?

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
Eu1 Cu1 O2 C11 -169.2(11) . . . . ?
Eu1 Cu1 O1 C17 180.0(10) . . . . ?
Eu1 O3 C6 C0AA -167.4(8) . . . . ?
Eu1 O3 C6 C17 11.3(13) . . . . ?
Eu1 O2 C11 C12 12.1(15) . . . . ?
Eu1 O2 C11 C26 -169.1(9) . . . . ?
Eu1 O4 C12 C11 -10.6(13) . . . . ?
Eu1 O4 C12 C23 170.4(8) . . . . ?
Eu1 O1 C17 C6 -9.5(14) . . . . ?
Eu1 O1 C17 C13 171.6(9) . . . . ?
Eu2 Cu2 N6 C22 -23.2(11) . . . . ?
Eu2 Cu2 N6 C3 156.6(3) . . . . ?
Eu2 Cu2 O15 C10 165.4(10) . . . . ?
Eu2 O17 C2AA C10 10.1(12) . . . . ?
Eu2 O17 C2AA C14 -170.1(9) . . . . ?
Eu2 O14 C8 C5 6.5(15) . . . . ?
Eu2 O14 C8 C19 -171.0(8) . . . . ?
Eu2 O16 C5 C8 -12.7(12) . . . . ?
Eu2 O16 C5 C30 169.6(9) . . . . ?
Eu2 O15 C10 C2AA -14.6(15) . . . . ?
Eu2 O15 C10 C21 164.6(8) . . . . ?
Cu1 N1 C1AA C13 0.1(16) . . . . ?
Cu1 N1 C2 C52 160.3(6) . . . . ?
Cu1 N1 C2 C1 34.1(7) . . . . ?
Cu1 N2 C16 C26 1.5(15) . . . . ?
Cu1 N2 C1 C53 157.2(6) . . . . ?
Cu1 N2 C1 C2 32.9(6) . . . . ?
Cu1 O2 C11 C12 179.0(8) . . . . ?
Cu1 O2 C11 C26 -2.3(16) . . . . ?
Cu1 O1 C17 C6 170.6(8) . . . . ?
Cu1 O1 C17 C13 -8.4(16) . . . . ?
Cu2 N7 C4 C19 3.4(16) . . . . ?
Cu2 N7 C7 C45 161.5(7) . . . . ?
Cu2 N7 C7 C3 35.8(7) . . . . ?
Cu2 N6 C22 C21 6.2(16) . . . . ?
Cu2 N6 C3 C49 159.5(7) . . . . ?
Cu2 N6 C3 C7 34.7(6) . . . . ?
Cu2 O14 C8 C5 -173.6(8) . . . . ?
Cu2 O14 C8 C19 9.0(16) . . . . ?
Cu2 O15 C10 C2AA -176.7(8) . . . . ?
Cu2 O15 C10 C21 2.5(16) . . . . ?
N7 Cu2 N6 C22 167.7(9) . . . . ?
N7 Cu2 N6 C3 -12.5(6) . . . . ?
N7 C4 C19 C8 0.7(19) . . . . ?
N7 C4 C19 C32 176.4(11) . . . . ?
N1 Cu1 O1 Eu1 -169.0(4) . . . . ?
N1 Cu1 O1 C17 11.0(9) . . . . ?
N1 C1AA C13 C17 6.2(18) . . . . ?
N1 C1AA C13 C27 -177.9(10) . . . . ?
N6 Cu2 O15 Eu2 -162.9(3) . . . . ?
N6 Cu2 O15 C10 2.5(9) . . . . ?
N6 C3 C7 N7 -45.1(7) . . . . ?
N6 C3 C7 C45 -175.0(7) . . . . ?
N2 Cu1 O2 Eu1 173.7(4) . . . . ?
N2 Cu1 O2 C11 4.5(9) . . . . ?
N2 C16 C26 C11 2.5(18) . . . . ?
N2 C16 C26 C29 -179.5(10) . . . . ?
N2 C1 C2 N1 -43.0(7) . . . . ?
N2 C1 C2 C52 -171.8(6) . . . . ?
O3 C6 C17 O1 -2.4(15) . . . . ?
O3 C6 C17 C13 176.6(11) . . . . ?
O2 Cu1 O1 Eu1 8.0(4) . . . . ?
O2 Cu1 O1 C17 -172.1(9) . . . . ?
O2 C11 C12 O4 0.3(15) . . . . ?
O2 C11 C12 C23 179.4(10) . . . . ?
O2 C11 C26 C16 -2.1(19) . . . . ?
O2 C11 C26 C29 179.9(11) . . . . ?
O4 C12 C23 C28 178.8(11) . . . . ?
O1 Cu1 O2 Eu1 -7.8(4) . . . . ?
O1 Cu1 O2 C11 -177.1(9) . . . . ?
O8 N4 O7 Eu1 10.2(9) . . . . ?
O7 N4 O8 Eu1 -10.3(10) . . . . ?
O5 N3 O6 Eu1 3.3(10) . . . . ?
O9 N5 O10 Eu1 -3.4(9) . . . . ?
O10 N5 O9 Eu1 3.4(9) . . . . ?
O6 N3 O5 Eu1 -3.3(10) . . . . ?
O12 N4 O8 Eu1 168.8(9) . . . . ?
O12 N4 O7 Eu1 -168.9(10) . . . . ?
O11 N3 O5 Eu1 172.7(10) . . . . ?
O11 N3 O6 Eu1 -172.6(11) . . . . ?
O17 C2AA C10 O15 1.6(14) . . . . ?
O17 C2AA C10 C21 -177.6(10) . . . . ?
O17 C2AA C14 C20 179.7(11) . . . . ?
O21 N9 O20 Eu2 -4.9(10) . . . . ?
O19 N8 O18 Eu2 -6.0(10) . . . . ?
O14 Cu2 O15 Eu2 10.1(4) . . . . ?
O14 Cu2 O15 C10 175.5(9) . . . . ?
O14 C8 C19 C4 -7.2(19) . . . . ?
O14 C8 C19 C32 176.9(10) . . . . ?
O16 C5 C8 O14 4.9(15) . . . . ?
O16 C5 C8 C19 -177.5(10) . . . . ?
O16 C5 C30 C31 178.5(11) . . . . ?
O15 Cu2 N6 C22 -6.8(9) . . . . ?
O15 Cu2 N6 C3 173.0(5) . . . . ?
O15 C10 C21 C15 177.3(10) . . . . ?
O15 C10 C21 C22 -5.0(17) . . . . ?
O20 N9 O21 Eu2 5.0(10) . . . . ?
O25 N9 O21 Eu2 -174.0(9) . . . . ?
O25 N9 O20 Eu2 174.1(10) . . . . ?
O18 N8 O19 Eu2 6.1(10) . . . . ?
O22 N10 O23 Eu2 13.4(8) . . . . ?
O23 N10 O22 Eu2 -13.5(8) . . . . ?
O24 N8 O19 Eu2 -179.1(10) . . . . ?
O24 N8 O18 Eu2 179.0(9) . . . . ?
C0AA C6 C17 O1 176.4(10) . . . . ?
C0AA C6 C17 C13 -4.6(17) . . . . ?
C0AA C25 C27 C13 0.5(18) . . . . ?
C1AA N1 C2 C52 -24.4(12) . . . . ?
C1AA N1 C2 C1 -150.6(9) . . . . ?
C1AA C13 C17 O1 -1.6(18) . . . . ?
C1AA C13 C17 C6 179.5(11) . . . . ?
C1AA C13 C27 C25 -177.7(11) . . . . ?
C2AA C10 C21 C15 -3.5(16) . . . . ?
C2AA C10 C21 C22 174.3(11) . . . . ?
C2AA C14 C20 C15 -0.6(17) . . . . ?
C4 N7 C7 C45 -23.8(12) . . . . ?
C4 N7 C7 C3 -149.4(9) . . . . ?
C4 C19 C32 C31 -176.5(11) . . . . ?
C5 C8 C19 C4 175.3(11) . . . . ?
C5 C8 C19 C32 -0.5(16) . . . . ?
C5 C30 C31 C32 -2.1(17) . . . . ?
C6 C0AA C25 C27 -1.5(18) . . . . ?
C3AA O4 C12 C11 177.9(11) . . . . ?
C3AA O4 C12 C23 -1.2(16) . . . . ?
C8 C5 C30 C31 1.1(17) . . . . ?
C8 C19 C32 C31 -0.5(18) . . . . ?
C9 O17 C2AA C10 177.9(10) . . . . ?
C9 O17 C2AA C14 -2.2(15) . . . . ?
C10 C2AA C14 C20 -0.4(17) . . . . ?
C10 C21 C22 N6 0.3(18) . . . . ?
C11 C12 C23 C28 -0.2(17) . . . . ?
C11 C26 C29 C28 1.9(18) . . . . ?
C12 C11 C26 C16 176.6(12) . . . . ?
C12 C11 C26 C29 -1.4(17) . . . . ?
C12 C23 C28 C29 0.7(17) . . . . ?
C14 C2AA C10 O15 -178.2(10) . . . . ?
C14 C2AA C10 C21 2.5(17) . . . . ?
C15 C21 C22 N6 178.1(10) . . . . ?
C16 N2 C1 C53 -27.2(12) . . . . ?
C16 N2 C1 C2 -151.5(8) . . . . ?
C16 C26 C29 C28 -176.3(11) . . . . ?
C17 C13 C27 C25 -1.6(17) . . . . ?
C18 O3 C6 C0AA -1.1(16) . . . . ?
C18 O3 C6 C17 177.6(11) . . . . ?
C19 C32 C31 C30 1.8(18) . . . . ?
C20 C15 C21 C10 2.6(17) . . . . ?
C20 C15 C21 C22 -175.2(11) . . . . ?
C21 C15 C20 C14 -0.5(18) . . . . ?
C22 N6 C3 C49 -20.6(12) . . . . ?
C22 N6 C3 C7 -145.4(9) . . . . ?
C24 O16 C5 C8 172.9(10) . . . . ?
C24 O16 C5 C30 -4.7(16) . . . . ?
C25 C0AA C6 O3 -177.8(11) . . . . ?
C25 C0AA C6 C17 3.5(17) . . . . ?
C26 C11 C12 O4 -178.5(11) . . . . ?
C26 C11 C12 C23 0.5(18) . . . . ?
C26 C29 C28 C23 -1.6(18) . . . . ?
C27 C13 C17 O1 -177.5(10) . . . . ?
C27 C13 C17 C6 3.6(17) . . . . ?
O26 N10 O22 Eu2 171.1(10) . . . . ?
O26 N10 O23 Eu2 -171.0(9) . . . . ?
O27 N5 O9 Eu1 -169.0(10) . . . . ?
O27 N5 O10 Eu1 168.7(10) . . . . ?
C30 C5 C8 O14 -177.4(10) . . . . ?
C30 C5 C8 C19 0.2(17) . . . . ?
C53 C54 C56 C52 -52.8(9) . . . . ?
C53 C1 C2 N1 -171.2(7) . . . . ?
C53 C1 C2 C52 60.0(8) . . . . ?
C49 C48 C57 C45 -55.9(9) . . . . ?
C49 C3 C7 N7 -172.4(7) . . . . ?
C49 C3 C7 C45 57.6(8) . . . . ?
C48 C49 C3 N6 -178.6(7) . . . . ?
C48 C49 C3 C7 -56.2(9) . . . . ?
C54 C53 C1 N2 179.3(7) . . . . ?
C54 C53 C1 C2 -57.7(9) . . . . ?
C56 C52 C2 N1 178.8(7) . . . . ?
C56 C52 C2 C1 -56.7(8) . . . . ?
C57 C45 C7 N7 179.9(7) . . . . ?
C57 C45 C7 C3 -56.2(9) . . . . ?
C1 N2 C16 C26 -173.4(9) . . . . ?
C1 C53 C54 C56 54.1(10) . . . . ?
C2 N1 C1AA C13 -174.6(9) . . . . ?
C2 C52 C56 C54 53.5(9) . . . . ?
C3 N6 C22 C21 -173.6(9) . . . . ?
C3 C49 C48 C57 55.9(10) . . . . ?
C7 N7 C4 C19 -170.6(10) . . . . ?
C7 C45 C57 C48 55.2(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1046376'
_audit_update_record             
;
2015-04-21 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_audit_creation_date             2015-04-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H24 Cu Gd N5 O13'
_chemical_formula_sum            'C22 H24 Cu Gd N5 O13'
_chemical_formula_weight         787.25
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.2660(5)
_cell_length_b                   12.0433(7)
_cell_length_c                   12.1879(7)
_cell_angle_alpha                101.573(2)
_cell_angle_beta                 95.303(2)
_cell_angle_gamma                90.449(2)
_cell_volume                     1326.25(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.01
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    3.358
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            reddish-brown
_exptl_crystal_colour_primary    reddish-brown
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35576
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.630
_diffrn_reflns_theta_min         2.923
_diffrn_ambient_temperature      99.96
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.991
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                9967
_reflns_number_total             12221
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.738
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details 
;
 Flack x determined using 4437 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.070(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         12221
_refine_ls_number_restraints     409
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0424P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0855
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C28) = Uanis(C13)
Uanis(C21) = Uanis(C31)
Uanis(C11) = Uanis(C25)
4.a Ternary CH refined with riding coordinates:
 C6(H6), C1(H1), C37(H37), C36(H36)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C38(H38A,H38B), C39(H39A,
 H39B), C41(H41A,H41B), C40(H40A,H40B)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C16(H16), C14(H14), C17(H17), C9(H9), C10(H10), C30(H30),
 C35(H35), C22(H22), C34(H34), C25(H25), C26(H26), C27(H27), C42(H42), C43(H43)
4.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C29(H29A,H29B,H29C), C44(H44A,H44B,
 H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Gd1 Gd 0.97417(4) 0.27453(4) 0.68820(4) 0.0136(2) Uani 1 1 d . U . . .
Gd2 Gd 0.31571(4) 0.80594(4) 0.40035(4) 0.0121(2) Uani 1 1 d . U . . .
Cu2 Cu 0.3400(3) 0.5274(2) 0.2809(2) 0.0122(5) Uani 1 1 d . U . . .
Cu1 Cu 0.9545(3) 0.5538(2) 0.8113(2) 0.0160(5) Uani 1 1 d . U . . .
N4 N 0.9737(17) 0.0365(14) 0.7142(14) 0.0159(16) Uani 1 1 d . U . . .
N6 N 0.4882(15) 0.4171(13) 0.2720(12) 0.014(2) Uani 1 1 d . U . . .
N8 N 0.3156(17) 1.0399(13) 0.3789(13) 0.0155(15) Uani 1 1 d . U . . .
N7 N 0.2264(13) 0.4225(12) 0.1720(12) 0.015(2) Uani 1 1 d . U . . .
N9 N 0.4667(16) 0.8145(12) 0.2008(12) 0.0167(15) Uani 1 1 d . U . . .
N2 N 0.8016(14) 0.6592(13) 0.8387(12) 0.013(2) Uani 1 1 d . U . . .
N3 N 0.8136(17) 0.2580(14) 0.8824(14) 0.0232(17) Uani 1 1 d . U . . .
N1 N 1.0814(13) 0.6691(12) 0.9069(12) 0.0125(19) Uani 1 1 d . U . . .
N5 N 1.0590(17) 0.2959(10) 0.4728(11) 0.0222(16) Uani 1 1 d . U . . .
O3 O 1.2501(14) 0.2697(11) 0.7315(12) 0.0192(14) Uani 1 1 d . U . . .
O2 O 0.8355(14) 0.4390(11) 0.7153(11) 0.0162(9) Uani 1 1 d . U . . .
O8 O 1.0446(13) 0.1178(10) 0.7857(11) 0.0174(13) Uani 1 1 d . U . . .
O6 O 0.9357(14) 0.3130(9) 0.8959(10) 0.0218(13) Uani 1 1 d . U . . .
O4 O 0.7384(15) 0.2713(12) 0.5626(12) 0.0182(13) Uani 1 1 d . U . . .
O1 O 1.0978(14) 0.4431(12) 0.7876(12) 0.0191(10) Uani 1 1 d . U . . .
O5 O 0.7677(14) 0.2129(10) 0.7840(11) 0.0190(13) Uani 1 1 d . U . . .
O9 O 1.0320(11) 0.1952(11) 0.4941(10) 0.0201(12) Uani 1 1 d . U . . .
O7 O 0.9222(11) 0.0677(10) 0.6252(10) 0.0171(12) Uani 1 1 d . U . . .
O10 O 1.0512(13) 0.3803(9) 0.5508(9) 0.0198(13) Uani 1 1 d . U . . .
O12 O 0.9580(16) -0.0574(12) 0.7310(13) 0.025(3) Uani 1 1 d . U . . .
O11 O 0.7560(16) 0.2441(14) 0.9646(13) 0.040(4) Uani 1 1 d . U . . .
O13 O 1.075(2) 0.3024(13) 0.3762(12) 0.051(4) Uani 1 1 d . U . . .
O14 O 0.1926(14) 0.6347(11) 0.3070(11) 0.0147(9) Uani 1 1 d . U . . .
O15 O 0.4550(14) 0.6439(11) 0.3775(11) 0.0147(9) Uani 1 1 d . U . . .
O20 O 0.5236(13) 0.8597(10) 0.3012(11) 0.0155(12) Uani 1 1 d . U . . .
O21 O 0.3519(13) 0.7555(8) 0.1968(9) 0.0147(11) Uani 1 1 d . U . . .
O19 O 0.3848(11) 1.0112(10) 0.4638(10) 0.0163(12) Uani 1 1 d . U . . .
O17 O 0.5535(14) 0.8127(12) 0.5274(12) 0.0161(12) Uani 1 1 d . U . . .
O16 O 0.0421(14) 0.8059(11) 0.3561(11) 0.0153(13) Uani 1 1 d . U . . .
O18 O 0.2397(13) 0.9697(10) 0.3104(10) 0.0154(13) Uani 1 1 d . U . . .
C7 C 0.6698(19) 0.6446(17) 0.7876(16) 0.016(3) Uani 1 1 d . U . . .
H7 H 0.6024 0.7024 0.8081 0.020 Uiso 1 1 calc R . . . .
C18 C 1.3242(18) 0.3599(16) 0.8074(16) 0.011(2) Uani 1 1 d . U . . .
C11 C 0.4971(19) 0.3607(17) 0.5412(16) 0.0153(9) Uani 1 1 d . U . . .
H11 H 0.4551 0.2965 0.4892 0.018 Uiso 1 1 calc R . . . .
C19 C 1.3243(16) 0.1707(14) 0.6944(16) 0.012(3) Uani 1 1 d . U . . .
H19A H 1.3521 0.1346 0.7582 0.017 Uiso 1 1 calc GR . . . .
H19B H 1.4115 0.1896 0.6614 0.017 Uiso 1 1 calc GR . . . .
H19C H 1.2613 0.1185 0.6375 0.017 Uiso 1 1 calc GR . . . .
C8 C 0.619(2) 0.5456(17) 0.7014(17) 0.013(3) Uani 1 1 d . U . . .
C16 C 1.4317(17) 0.5535(17) 0.9516(16) 0.012(3) Uani 1 1 d . U . . .
H16 H 1.4709 0.6192 1.0028 0.014 Uiso 1 1 calc R . . . .
C20 C 0.684(2) 0.1738(18) 0.4808(18) 0.027(4) Uani 1 1 d . U . . .
H20A H 0.7605 0.1185 0.4682 0.041 Uiso 1 1 calc GR . . . .
H20B H 0.6517 0.1968 0.4099 0.041 Uiso 1 1 calc GR . . . .
H20C H 0.6016 0.1395 0.5084 0.041 Uiso 1 1 calc GR . . . .
C13 C 0.6987(18) 0.4536(13) 0.6728(14) 0.0103(18) Uani 1 1 d . U . . .
C14 C 1.2169(15) 0.6521(14) 0.9387(15) 0.013(2) Uani 1 1 d . U . . .
H14 H 1.2707 0.7133 0.9868 0.016 Uiso 1 1 calc R . . . .
C12 C 0.6436(18) 0.3623(15) 0.5906(15) 0.017(3) Uani 1 1 d . U . . .
C17 C 1.4672(16) 0.3619(15) 0.8512(16) 0.015(3) Uani 1 1 d . U . . .
H17 H 1.5255 0.2975 0.8328 0.018 Uiso 1 1 calc R . . . .
C5 C 0.7622(17) 0.8610(15) 0.9357(15) 0.012(2) Uani 1 1 d . U . . .
H5A H 0.6584 0.8442 0.9400 0.015 Uiso 1 1 calc R . . . .
H5B H 0.7714 0.8906 0.8665 0.015 Uiso 1 1 calc R . . . .
C15 C 1.288(2) 0.5504(16) 0.9071(16) 0.011(3) Uani 1 1 d . U . . .
C9 C 0.473(2) 0.5465(17) 0.6526(16) 0.016(3) Uani 1 1 d . U . . .
H9 H 0.4132 0.6092 0.6758 0.019 Uiso 1 1 calc R . . . .
C10 C 0.420(2) 0.4575(16) 0.5734(17) 0.019(3) Uani 1 1 d . U . . .
H10 H 0.3255 0.4614 0.5377 0.023 Uiso 1 1 calc R . . . .
C2 C 1.0691(19) 0.8634(16) 1.0303(16) 0.015(3) Uani 1 1 d . U . . .
H2A H 1.1724 0.8800 1.0238 0.018 Uiso 1 1 calc R . . . .
H2B H 1.0639 0.8301 1.0979 0.018 Uiso 1 1 calc R . . . .
C3 C 0.9872(11) 0.9725(10) 1.0446(10) 0.017(2) Uani 1 1 d . U . . .
H3A H 1.0067 1.0126 0.9839 0.021 Uiso 1 1 calc R . . . .
H3B H 1.0223 1.0220 1.1174 0.021 Uiso 1 1 calc R . . . .
C6 C 0.8477(10) 0.7548(8) 0.9326(9) 0.0154(17) Uani 1 1 d . U . . .
H6 H 0.8372 0.7285 1.0044 0.019 Uiso 1 1 calc R . . . .
C4 C 0.8225(11) 0.9510(9) 1.0412(10) 0.021(2) Uani 1 1 d . U . . .
H4A H 0.7722 1.0231 1.0408 0.025 Uiso 1 1 calc R . . . .
H4B H 0.8015 0.9245 1.1101 0.025 Uiso 1 1 calc R . . . .
C1 C 1.0089(10) 0.7789(8) 0.9280(9) 0.0151(17) Uani 1 1 d . U . . .
H1 H 1.0180 0.8141 0.8612 0.018 Uiso 1 1 calc R . . . .
C21 C 1.2336(19) 0.4574(16) 0.8379(15) 0.012(2) Uani 1 1 d . U . . .
C32 C 0.058(2) 0.6259(16) 0.2606(15) 0.013(3) Uani 1 1 d . U . . .
C31 C -0.0285(18) 0.7168(17) 0.2853(16) 0.012(2) Uani 1 1 d . U . . .
C28 C 0.6518(17) 0.7277(14) 0.5038(13) 0.0103(18) Uani 1 1 d . U . . .
C30 C -0.1681(16) 0.7140(16) 0.2419(14) 0.014(3) Uani 1 1 d . U . . .
H30 H -0.2268 0.7781 0.2606 0.017 Uiso 1 1 calc R . . . .
C33 C -0.001(2) 0.5239(16) 0.1806(17) 0.014(3) Uani 1 1 d . U . . .
C29 C 0.603(2) 0.9056(17) 0.6165(15) 0.014(3) Uani 1 1 d . U . . .
H29A H 0.6813 0.9475 0.5928 0.021 Uiso 1 1 calc GR . . . .
H29B H 0.6382 0.8766 0.6834 0.021 Uiso 1 1 calc GR . . . .
H29C H 0.5222 0.9563 0.6344 0.021 Uiso 1 1 calc GR . . . .
C23 C 0.673(2) 0.5358(18) 0.3931(17) 0.015(3) Uani 1 1 d . U . . .
C24 C 0.5874(18) 0.6362(14) 0.4250(14) 0.014(2) Uani 1 1 d . U . . .
C35 C 0.0915(16) 0.4275(15) 0.1418(15) 0.015(3) Uani 1 1 d . U . . .
H35 H 0.0471 0.3640 0.0903 0.019 Uiso 1 1 calc R . . . .
C22 C 0.6163(19) 0.4339(16) 0.3188(16) 0.012(2) Uani 1 1 d . U . . .
H22 H 0.6812 0.3733 0.3032 0.015 Uiso 1 1 calc R . . . .
C34 C -0.1524(18) 0.5254(18) 0.1388(17) 0.019(4) Uani 1 1 d . U . . .
H34 H -0.1957 0.4599 0.0896 0.022 Uiso 1 1 calc R . . . .
C25 C 0.7873(18) 0.7267(16) 0.5495(16) 0.0153(9) Uani 1 1 d . U . . .
H25 H 0.8259 0.7905 0.6036 0.018 Uiso 1 1 calc R . . . .
C26 C 0.875(2) 0.6322(16) 0.5188(16) 0.018(3) Uani 1 1 d . U . . .
H26 H 0.9738 0.6332 0.5482 0.022 Uiso 1 1 calc R . . . .
C27 C 0.813(2) 0.5379(17) 0.4445(16) 0.017(3) Uani 1 1 d . U . . .
H27 H 0.8688 0.4719 0.4281 0.020 Uiso 1 1 calc R . . . .
O23 O 0.2434(13) 0.7105(9) 0.5508(8) 0.0178(13) Uani 1 1 d . U . . .
O22 O 0.2377(11) 0.8882(11) 0.5869(9) 0.0176(11) Uani 1 1 d . U . . .
O24 O 0.3298(17) 1.1377(13) 0.3658(13) 0.028(3) Uani 1 1 d . U . . .
O26 O 0.2220(19) 0.7944(13) 0.7221(11) 0.043(3) Uani 1 1 d . U . . .
O25 O 0.5283(15) 0.8222(13) 0.1188(11) 0.025(3) Uani 1 1 d . U . . .
N10 N 0.2370(16) 0.8003(10) 0.6254(10) 0.0191(15) Uani 1 1 d . U . . .
C37 C 0.3147(10) 0.3275(8) 0.1173(8) 0.0163(17) Uani 1 1 d . U . . .
H37 H 0.3681 0.3558 0.0603 0.020 Uiso 1 1 calc R . . . .
C36 C 0.4277(10) 0.3049(8) 0.2099(8) 0.0166(17) Uani 1 1 d . U . . .
H36 H 0.3742 0.2715 0.2636 0.020 Uiso 1 1 calc R . . . .
C38 C 0.534(2) 0.2156(17) 0.1601(18) 0.027(4) Uani 1 1 d . U . . .
H38A H 0.5888 0.2451 0.1057 0.033 Uiso 1 1 calc R . . . .
H38B H 0.6039 0.1995 0.2210 0.033 Uiso 1 1 calc R . . . .
C39 C 0.232(2) 0.2197(17) 0.0578(18) 0.025(4) Uani 1 1 d . U . . .
H39A H 0.1653 0.2356 -0.0050 0.030 Uiso 1 1 calc R . . . .
H39B H 0.1741 0.1911 0.1109 0.030 Uiso 1 1 calc R . . . .
C41 C 0.4527(12) 0.1080(9) 0.1019(9) 0.025(2) Uani 1 1 d . U . . .
H41A H 0.5220 0.0522 0.0679 0.030 Uiso 1 1 calc R . . . .
H41B H 0.4044 0.0753 0.1578 0.030 Uiso 1 1 calc R . . . .
C40 C 0.3412(12) 0.1297(10) 0.0119(10) 0.022(2) Uani 1 1 d . U . . .
H40A H 0.2876 0.0579 -0.0227 0.027 Uiso 1 1 calc R . . . .
H40B H 0.3907 0.1554 -0.0475 0.027 Uiso 1 1 calc R . . . .
C42 C 1.5220(17) 0.4567(14) 0.9202(15) 0.014(3) Uani 1 1 d . U . . .
H42 H 1.6212 0.4606 0.9488 0.016 Uiso 1 1 calc R . . . .
C43 C -0.2279(19) 0.6112(15) 0.1659(17) 0.022(4) Uani 1 1 d . U . . .
H43 H -0.3265 0.6091 0.1360 0.027 Uiso 1 1 calc R . . . .
C44 C -0.0485(17) 0.9078(16) 0.3856(18) 0.023(4) Uani 1 1 d . U . . .
H44A H 0.0104 0.9688 0.4356 0.034 Uiso 1 1 calc GR . . . .
H44B H -0.1307 0.8883 0.4238 0.034 Uiso 1 1 calc GR . . . .
H44C H -0.0844 0.9332 0.3168 0.034 Uiso 1 1 calc GR . . . .


_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
Gd1 N4 2.946(16) . ?
Gd1 N5 2.868(14) . ?
Gd1 O3 2.566(13) . ?
Gd1 O2 2.353(14) . ?
Gd1 O8 2.485(12) . ?
Gd1 O6 2.539(12) . ?
Gd1 O4 2.545(14) . ?
Gd1 O1 2.371(14) . ?
Gd1 O5 2.513(12) . ?
Gd1 O9 2.477(12) . ?
Gd1 O7 2.484(12) . ?
Gd1 O10 2.450(11) . ?
Gd2 N8 2.881(15) . ?
Gd2 O14 2.373(13) . ?
Gd2 O15 2.332(14) . ?
Gd2 O20 2.513(12) . ?
Gd2 O21 2.488(11) . ?
Gd2 O19 2.498(12) . ?
Gd2 O17 2.564(13) . ?
Gd2 O16 2.543(13) . ?
Gd2 O18 2.517(12) . ?
Gd2 O23 2.489(11) . ?
Gd2 O22 2.466(11) . ?
Gd2 N10 2.916(13) . ?
Cu2 N6 1.913(16) . ?
Cu2 N7 1.874(13) . ?
Cu2 O14 1.892(14) . ?
Cu2 O15 1.890(13) . ?
Cu1 N2 1.918(15) . ?
Cu1 N1 1.934(13) . ?
Cu1 O2 1.893(13) . ?
Cu1 O1 1.889(14) . ?
N4 O8 1.30(2) . ?
N4 O7 1.271(19) . ?
N4 O12 1.200(18) . ?
N6 C22 1.27(2) . ?
N6 C36 1.487(17) . ?
N8 O19 1.275(18) . ?
N8 O18 1.227(19) . ?
N8 O24 1.229(18) . ?
N7 C35 1.274(18) . ?
N7 C37 1.494(16) . ?
N9 O20 1.296(18) . ?
N9 O21 1.266(16) . ?
N9 O25 1.215(18) . ?
N2 C7 1.31(2) . ?
N2 C6 1.480(16) . ?
N3 O6 1.287(18) . ?
N3 O5 1.25(2) . ?
N3 O11 1.217(19) . ?
N1 C14 1.310(17) . ?
N1 C1 1.475(16) . ?
N5 O9 1.316(17) . ?
N5 O10 1.253(15) . ?
N5 O13 1.219(17) . ?
O3 C18 1.41(2) . ?
O3 C19 1.40(2) . ?
O2 C13 1.35(2) . ?
O4 C20 1.43(2) . ?
O4 C12 1.42(2) . ?
O1 C21 1.34(2) . ?
O14 C32 1.32(2) . ?
O15 C24 1.32(2) . ?
O17 C28 1.38(2) . ?
O17 C29 1.43(2) . ?
O16 C31 1.36(2) . ?
O16 C44 1.49(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.46(3) . ?
C18 C17 1.38(2) . ?
C18 C21 1.46(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.43(2) . ?
C11 C10 1.38(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C8 C13 1.34(2) . ?
C8 C9 1.43(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.38(2) . ?
C16 C42 1.45(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C13 C12 1.39(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.40(2) . ?
C17 H17 0.9500 . ?
C17 C42 1.34(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.506(19) . ?
C5 C4 1.56(2) . ?
C15 C21 1.33(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.34(3) . ?
C10 H10 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.51(2) . ?
C2 C1 1.50(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.541(14) . ?
C6 H6 1.0000 . ?
C6 C1 1.528(13) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C1 H1 1.0000 . ?
C32 C31 1.36(3) . ?
C32 C33 1.47(3) . ?
C31 C30 1.35(2) . ?
C28 C24 1.40(2) . ?
C28 C25 1.33(2) . ?
C30 H30 0.9500 . ?
C30 C43 1.46(2) . ?
C33 C35 1.48(2) . ?
C33 C34 1.45(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C23 C24 1.46(2) . ?
C23 C22 1.43(3) . ?
C23 C27 1.38(2) . ?
C35 H35 0.9500 . ?
C22 H22 0.9500 . ?
C34 H34 0.9500 . ?
C34 C43 1.26(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.41(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.39(3) . ?
C27 H27 0.9500 . ?
O23 N10 1.271(15) . ?
O22 N10 1.241(17) . ?
O26 N10 1.215(16) . ?
C37 H37 1.0000 . ?
C37 C36 1.533(14) . ?
C37 C39 1.52(2) . ?
C36 H36 1.0000 . ?
C36 C38 1.54(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C41 1.50(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.54(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.499(16) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Gd1 N4 111.5(4) . . ?
O3 Gd1 N4 85.3(4) . . ?
O3 Gd1 N5 81.2(4) . . ?
O2 Gd1 N4 142.4(4) . . ?
O2 Gd1 N5 95.9(4) . . ?
O2 Gd1 O3 125.3(4) . . ?
O2 Gd1 O8 139.4(4) . . ?
O2 Gd1 O6 75.5(4) . . ?
O2 Gd1 O4 62.6(4) . . ?
O2 Gd1 O1 64.0(4) . . ?
O2 Gd1 O5 78.5(4) . . ?
O2 Gd1 O9 117.3(4) . . ?
O2 Gd1 O7 135.8(4) . . ?
O2 Gd1 O10 75.8(4) . . ?
O8 Gd1 N4 26.0(4) . . ?
O8 Gd1 N5 124.8(4) . . ?
O8 Gd1 O3 68.4(4) . . ?
O8 Gd1 O6 65.4(4) . . ?
O8 Gd1 O4 123.0(4) . . ?
O8 Gd1 O5 68.6(4) . . ?
O6 Gd1 N4 83.1(4) . . ?
O6 Gd1 N5 163.0(4) . . ?
O6 Gd1 O3 91.9(4) . . ?
O6 Gd1 O4 112.6(4) . . ?
O4 Gd1 N4 99.4(4) . . ?
O4 Gd1 N5 74.6(4) . . ?
O4 Gd1 O3 155.4(4) . . ?
O1 Gd1 N4 134.3(5) . . ?
O1 Gd1 N5 94.9(4) . . ?
O1 Gd1 O3 61.9(4) . . ?
O1 Gd1 O8 108.4(4) . . ?
O1 Gd1 O6 68.3(4) . . ?
O1 Gd1 O4 123.9(5) . . ?
O1 Gd1 O5 114.3(5) . . ?
O1 Gd1 O9 118.5(4) . . ?
O1 Gd1 O7 157.8(4) . . ?
O1 Gd1 O10 71.7(4) . . ?
O5 Gd1 N4 64.1(4) . . ?
O5 Gd1 N5 143.0(4) . . ?
O5 Gd1 O3 131.9(4) . . ?
O5 Gd1 O6 50.6(4) . . ?
O5 Gd1 O4 70.3(5) . . ?
O9 Gd1 N4 84.6(4) . . ?
O9 Gd1 N5 27.3(4) . . ?
O9 Gd1 O3 82.7(4) . . ?
O9 Gd1 O8 101.5(4) . . ?
O9 Gd1 O6 166.9(4) . . ?
O9 Gd1 O4 73.8(4) . . ?
O9 Gd1 O5 126.4(4) . . ?
O9 Gd1 O7 65.5(4) . . ?
O7 Gd1 N4 25.3(4) . . ?
O7 Gd1 N5 92.6(4) . . ?
O7 Gd1 O3 98.9(4) . . ?
O7 Gd1 O8 51.0(4) . . ?
O7 Gd1 O6 103.8(4) . . ?
O7 Gd1 O4 78.3(4) . . ?
O7 Gd1 O5 69.2(4) . . ?
O10 Gd1 N4 136.5(4) . . ?
O10 Gd1 N5 25.7(3) . . ?
O10 Gd1 O3 80.4(4) . . ?
O10 Gd1 O8 142.7(4) . . ?
O10 Gd1 O6 137.9(3) . . ?
O10 Gd1 O4 79.7(4) . . ?
O10 Gd1 O5 147.1(4) . . ?
O10 Gd1 O9 53.0(4) . . ?
O10 Gd1 O7 118.2(4) . . ?
N8 Gd2 N10 107.0(4) . . ?
O14 Gd2 N8 136.7(4) . . ?
O14 Gd2 O20 113.7(4) . . ?
O14 Gd2 O21 67.0(4) . . ?
O14 Gd2 O19 162.2(4) . . ?
O14 Gd2 O17 123.4(4) . . ?
O14 Gd2 O16 61.1(4) . . ?
O14 Gd2 O18 111.6(4) . . ?
O14 Gd2 O23 73.8(4) . . ?
O14 Gd2 O22 115.0(4) . . ?
O14 Gd2 N10 96.9(4) . . ?
O15 Gd2 N8 143.0(5) . . ?
O15 Gd2 O14 64.1(4) . . ?
O15 Gd2 O20 76.8(4) . . ?
O15 Gd2 O21 73.8(4) . . ?
O15 Gd2 O19 131.6(4) . . ?
O15 Gd2 O17 62.4(4) . . ?
O15 Gd2 O16 124.7(4) . . ?
O15 Gd2 O18 143.0(4) . . ?
O15 Gd2 O23 77.2(4) . . ?
O15 Gd2 O22 119.9(4) . . ?
O15 Gd2 N10 97.3(4) . . ?
O20 Gd2 N8 66.7(4) . . ?
O20 Gd2 O17 70.0(4) . . ?
O20 Gd2 O16 132.7(4) . . ?
O20 Gd2 O18 72.0(4) . . ?
O20 Gd2 N10 141.1(4) . . ?
O21 Gd2 N8 87.6(4) . . ?
O21 Gd2 O20 51.3(4) . . ?
O21 Gd2 O19 106.5(4) . . ?
O21 Gd2 O17 112.6(4) . . ?
O21 Gd2 O16 91.4(4) . . ?
O21 Gd2 O18 71.4(4) . . ?
O21 Gd2 N10 163.7(3) . . ?
O19 Gd2 N8 26.2(4) . . ?
O19 Gd2 O20 68.6(4) . . ?
O19 Gd2 O17 74.3(4) . . ?
O19 Gd2 O16 103.8(4) . . ?
O19 Gd2 O18 51.3(4) . . ?
O19 Gd2 N10 89.7(4) . . ?
O17 Gd2 N8 98.1(4) . . ?
O17 Gd2 N10 73.2(4) . . ?
O16 Gd2 N8 86.5(4) . . ?
O16 Gd2 O17 155.6(4) . . ?
O16 Gd2 N10 82.5(4) . . ?
O18 Gd2 N8 25.1(4) . . ?
O18 Gd2 O17 121.7(4) . . ?
O18 Gd2 O16 68.6(4) . . ?
O18 Gd2 N10 119.5(4) . . ?
O23 Gd2 N8 132.2(4) . . ?
O23 Gd2 O20 145.4(4) . . ?
O23 Gd2 O21 138.5(3) . . ?
O23 Gd2 O19 115.0(4) . . ?
O23 Gd2 O17 77.9(4) . . ?
O23 Gd2 O16 81.3(4) . . ?
O23 Gd2 O18 139.0(4) . . ?
O23 Gd2 N10 25.7(3) . . ?
O22 Gd2 N8 82.2(4) . . ?
O22 Gd2 O20 130.8(4) . . ?
O22 Gd2 O21 166.1(4) . . ?
O22 Gd2 O19 67.2(4) . . ?
O22 Gd2 O17 78.3(4) . . ?
O22 Gd2 O16 78.7(4) . . ?
O22 Gd2 O18 95.7(4) . . ?
O22 Gd2 O23 50.1(4) . . ?
O22 Gd2 N10 24.9(3) . . ?
N6 Cu2 Gd2 136.2(4) . . ?
N7 Cu2 Gd2 135.4(5) . . ?
N7 Cu2 N6 87.5(6) . . ?
N7 Cu2 O14 95.4(6) . . ?
N7 Cu2 O15 173.1(6) . . ?
O14 Cu2 Gd2 42.4(4) . . ?
O14 Cu2 N6 173.4(6) . . ?
O15 Cu2 Gd2 41.1(4) . . ?
O15 Cu2 N6 95.2(6) . . ?
O15 Cu2 O14 82.6(6) . . ?
N2 Cu1 Gd1 135.5(4) . . ?
N2 Cu1 N1 86.6(6) . . ?
N1 Cu1 Gd1 137.0(4) . . ?
O2 Cu1 Gd1 41.5(4) . . ?
O2 Cu1 N2 95.0(6) . . ?
O2 Cu1 N1 178.2(6) . . ?
O1 Cu1 Gd1 42.0(4) . . ?
O1 Cu1 N2 176.3(7) . . ?
O1 Cu1 N1 95.5(6) . . ?
O1 Cu1 O2 82.9(6) . . ?
O8 N4 Gd1 56.8(8) . . ?
O7 N4 Gd1 56.6(8) . . ?
O7 N4 O8 112.7(14) . . ?
O12 N4 Gd1 171.9(13) . . ?
O12 N4 O8 123.5(16) . . ?
O12 N4 O7 123.8(17) . . ?
C22 N6 Cu2 125.5(13) . . ?
C22 N6 C36 124.3(15) . . ?
C36 N6 Cu2 110.0(8) . . ?
O19 N8 Gd2 59.9(8) . . ?
O18 N8 Gd2 60.6(9) . . ?
O18 N8 O19 120.2(15) . . ?
O18 N8 O24 121.0(16) . . ?
O24 N8 Gd2 173.2(14) . . ?
O24 N8 O19 118.7(16) . . ?
C35 N7 Cu2 127.4(12) . . ?
C35 N7 C37 121.1(13) . . ?
C37 N7 Cu2 111.5(8) . . ?
O20 N9 Gd2 58.5(8) . . ?
O21 N9 Gd2 57.2(7) . . ?
O21 N9 O20 115.2(13) . . ?
O25 N9 Gd2 177.7(13) . . ?
O25 N9 O20 120.7(14) . . ?
O25 N9 O21 123.8(13) . . ?
C7 N2 Cu1 124.8(13) . . ?
C7 N2 C6 124.1(14) . . ?
C6 N2 Cu1 111.0(8) . . ?
O6 N3 Gd1 59.1(8) . . ?
O5 N3 Gd1 57.7(9) . . ?
O5 N3 O6 116.8(15) . . ?
O11 N3 Gd1 174.2(14) . . ?
O11 N3 O6 119.4(15) . . ?
O11 N3 O5 123.5(16) . . ?
C14 N1 Cu1 123.4(12) . . ?
C14 N1 C1 125.7(12) . . ?
C1 N1 Cu1 110.6(8) . . ?
O9 N5 Gd1 59.6(7) . . ?
O10 N5 Gd1 58.1(8) . . ?
O10 N5 O9 117.7(13) . . ?
O13 N5 Gd1 171.0(14) . . ?
O13 N5 O9 118.2(13) . . ?
O13 N5 O10 123.7(14) . . ?
C18 O3 Gd1 120.0(10) . . ?
C19 O3 Gd1 120.3(10) . . ?
C19 O3 C18 119.0(13) . . ?
Cu1 O2 Gd1 106.4(6) . . ?
C13 O2 Gd1 129.0(10) . . ?
C13 O2 Cu1 124.6(11) . . ?
N4 O8 Gd1 97.2(10) . . ?
N3 O6 Gd1 95.1(10) . . ?
C20 O4 Gd1 123.5(12) . . ?
C12 O4 Gd1 117.4(10) . . ?
C12 O4 C20 117.9(14) . . ?
Cu1 O1 Gd1 105.8(6) . . ?
C21 O1 Gd1 129.3(11) . . ?
C21 O1 Cu1 123.8(12) . . ?
N3 O5 Gd1 97.5(10) . . ?
N5 O9 Gd1 93.1(8) . . ?
N4 O7 Gd1 98.1(10) . . ?
N5 O10 Gd1 96.1(9) . . ?
Cu2 O14 Gd2 105.0(5) . . ?
C32 O14 Gd2 125.6(11) . . ?
C32 O14 Cu2 127.5(12) . . ?
Cu2 O15 Gd2 106.7(6) . . ?
C24 O15 Gd2 125.9(10) . . ?
C24 O15 Cu2 127.4(11) . . ?
N9 O20 Gd2 95.4(9) . . ?
N9 O21 Gd2 97.4(9) . . ?
N8 O19 Gd2 93.9(10) . . ?
C28 O17 Gd2 119.6(10) . . ?
C28 O17 C29 115.1(14) . . ?
C29 O17 Gd2 125.0(11) . . ?
C31 O16 Gd2 120.6(10) . . ?
C31 O16 C44 114.3(13) . . ?
C44 O16 Gd2 124.1(10) . . ?
N8 O18 Gd2 94.3(10) . . ?
N2 C7 H7 117.6 . . ?
N2 C7 C8 124.7(18) . . ?
C8 C7 H7 117.6 . . ?
O3 C18 C21 112.8(14) . . ?
C17 C18 O3 126.3(16) . . ?
C17 C18 C21 120.9(17) . . ?
C12 C11 H11 121.9 . . ?
C10 C11 H11 121.9 . . ?
C10 C11 C12 116.2(17) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C8 C7 123.4(17) . . ?
C13 C8 C9 119.8(18) . . ?
C9 C8 C7 116.7(17) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C42 120.1(17) . . ?
C42 C16 H16 119.9 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C13 C12 113.2(14) . . ?
C8 C13 O2 126.3(15) . . ?
C8 C13 C12 120.5(16) . . ?
N1 C14 H14 117.6 . . ?
N1 C14 C15 124.8(16) . . ?
C15 C14 H14 117.6 . . ?
O4 C12 C11 123.0(15) . . ?
C13 C12 O4 116.3(14) . . ?
C13 C12 C11 120.7(16) . . ?
C18 C17 H17 120.8 . . ?
C42 C17 C18 118.5(16) . . ?
C42 C17 H17 120.8 . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
C6 C5 C4 108.5(12) . . ?
C4 C5 H5A 110.0 . . ?
C4 C5 H5B 110.0 . . ?
C16 C15 C14 114.0(16) . . ?
C21 C15 C16 119.5(19) . . ?
C21 C15 C14 126.4(18) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.1(18) . . ?
C10 C9 H9 120.5 . . ?
C11 C10 H10 118.3 . . ?
C9 C10 C11 123.5(18) . . ?
C9 C10 H10 118.3 . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C1 C2 C3 111.9(12) . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C2 C3 C4 111.8(10) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
N2 C6 C5 115.5(11) . . ?
N2 C6 H6 107.5 . . ?
N2 C6 C1 107.6(9) . . ?
C5 C6 H6 107.5 . . ?
C5 C6 C1 111.0(10) . . ?
C1 C6 H6 107.5 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C3 C4 C5 112.3(10) . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
N1 C1 C2 116.0(11) . . ?
N1 C1 C6 107.7(8) . . ?
N1 C1 H1 107.3 . . ?
C2 C1 C6 110.8(10) . . ?
C2 C1 H1 107.3 . . ?
C6 C1 H1 107.3 . . ?
O1 C21 C18 113.9(16) . . ?
C15 C21 O1 125.9(18) . . ?
C15 C21 C18 120.2(17) . . ?
O14 C32 C31 118.0(16) . . ?
O14 C32 C33 122.8(17) . . ?
C31 C32 C33 119.1(17) . . ?
O16 C31 C32 112.5(15) . . ?
C30 C31 O16 125.9(17) . . ?
C30 C31 C32 121.6(18) . . ?
O17 C28 C24 110.2(14) . . ?
C25 C28 O17 127.2(15) . . ?
C25 C28 C24 122.5(16) . . ?
C31 C30 H30 120.4 . . ?
C31 C30 C43 119.2(16) . . ?
C43 C30 H30 120.4 . . ?
C32 C33 C35 121.4(17) . . ?
C34 C33 C32 116.5(17) . . ?
C34 C33 C35 122.1(16) . . ?
O17 C29 H29A 109.5 . . ?
O17 C29 H29B 109.5 . . ?
O17 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C23 C24 123.5(17) . . ?
C27 C23 C24 117.2(17) . . ?
C27 C23 C22 119.2(18) . . ?
O15 C24 C28 120.1(14) . . ?
O15 C24 C23 121.6(15) . . ?
C28 C24 C23 118.2(16) . . ?
N7 C35 C33 125.3(16) . . ?
N7 C35 H35 117.4 . . ?
C33 C35 H35 117.4 . . ?
N6 C22 C23 126.2(18) . . ?
N6 C22 H22 116.9 . . ?
C23 C22 H22 116.9 . . ?
C33 C34 H34 119.2 . . ?
C43 C34 C33 121.6(19) . . ?
C43 C34 H34 119.2 . . ?
C28 C25 H25 119.5 . . ?
C28 C25 C26 121.0(18) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 121.0 . . ?
C27 C26 C25 118.0(17) . . ?
C27 C26 H26 121.0 . . ?
C23 C27 C26 122.9(18) . . ?
C23 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
N10 O23 Gd2 96.3(8) . . ?
N10 O22 Gd2 98.3(8) . . ?
O23 N10 Gd2 58.0(7) . . ?
O22 N10 Gd2 56.8(7) . . ?
O22 N10 O23 113.3(12) . . ?
O26 N10 Gd2 171.8(12) . . ?
O26 N10 O23 120.3(13) . . ?
O26 N10 O22 126.2(13) . . ?
N7 C37 H37 107.5 . . ?
N7 C37 C36 106.0(9) . . ?
N7 C37 C39 116.5(11) . . ?
C36 C37 H37 107.5 . . ?
C39 C37 H37 107.5 . . ?
C39 C37 C36 111.5(11) . . ?
N6 C36 C37 107.0(9) . . ?
N6 C36 H36 106.9 . . ?
N6 C36 C38 118.1(11) . . ?
C37 C36 H36 106.9 . . ?
C37 C36 C38 110.3(11) . . ?
C38 C36 H36 106.9 . . ?
C36 C38 H38A 109.6 . . ?
C36 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
C41 C38 C36 110.3(13) . . ?
C41 C38 H38A 109.6 . . ?
C41 C38 H38B 109.6 . . ?
C37 C39 H39A 109.8 . . ?
C37 C39 H39B 109.8 . . ?
C37 C39 C40 109.2(13) . . ?
H39A C39 H39B 108.3 . . ?
C40 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
C38 C41 H41A 109.4 . . ?
C38 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C40 C41 C38 111.3(11) . . ?
C40 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
C39 C40 H40A 109.1 . . ?
C39 C40 H40B 109.1 . . ?
C41 C40 C39 112.5(11) . . ?
C41 C40 H40A 109.1 . . ?
C41 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
C16 C42 H42 119.6 . . ?
C17 C42 C16 120.8(15) . . ?
C17 C42 H42 119.6 . . ?
C30 C43 H43 119.1 . . ?
C34 C43 C30 121.8(17) . . ?
C34 C43 H43 119.1 . . ?
O16 C44 H44A 109.5 . . ?
O16 C44 H44B 109.5 . . ?
O16 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

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
Gd1 Cu1 O2 C13 -179.7(17) . . . . ?
Gd1 Cu1 O1 C21 -168.8(18) . . . . ?
Gd1 O3 C18 C17 169.9(14) . . . . ?
Gd1 O3 C18 C21 -10(2) . . . . ?
Gd1 O2 C13 C8 171.7(15) . . . . ?
Gd1 O2 C13 C12 -10(2) . . . . ?
Gd1 O4 C12 C11 -167.8(14) . . . . ?
Gd1 O4 C12 C13 10(2) . . . . ?
Gd1 O1 C21 C18 13(2) . . . . ?
Gd1 O1 C21 C15 -168.5(15) . . . . ?
Gd2 Cu2 N7 C35 -22(2) . . . . ?
Gd2 Cu2 N7 C37 156.1(6) . . . . ?
Gd2 Cu2 O14 C32 165.0(17) . . . . ?
Gd2 Cu2 O15 C24 179.0(18) . . . . ?
Gd2 O14 C32 C31 -13(3) . . . . ?
Gd2 O14 C32 C33 164.4(14) . . . . ?
Gd2 O15 C24 C28 6(2) . . . . ?
Gd2 O15 C24 C23 -171.3(14) . . . . ?
Gd2 O17 C28 C24 -13(2) . . . . ?
Gd2 O17 C28 C25 168.9(15) . . . . ?
Gd2 O16 C31 C32 11(2) . . . . ?
Gd2 O16 C31 C30 -169.1(15) . . . . ?
Gd2 O23 N10 O22 13.8(13) . . . . ?
Gd2 O23 N10 O26 -170.6(15) . . . . ?
Gd2 O22 N10 O23 -14.0(13) . . . . ?
Gd2 O22 N10 O26 170.8(16) . . . . ?
Cu2 N6 C22 C23 4(3) . . . . ?
Cu2 N6 C36 C37 35.4(11) . . . . ?
Cu2 N6 C36 C38 160.6(12) . . . . ?
Cu2 N7 C35 C33 6(3) . . . . ?
Cu2 N7 C37 C36 35.7(12) . . . . ?
Cu2 N7 C37 C39 160.4(12) . . . . ?
Cu2 O14 C32 C31 -175.4(14) . . . . ?
Cu2 O14 C32 C33 2(3) . . . . ?
Cu2 O15 C24 C28 -173.3(14) . . . . ?
Cu2 O15 C24 C23 10(3) . . . . ?
Cu1 N2 C7 C8 0(3) . . . . ?
Cu1 N2 C6 C5 158.9(10) . . . . ?
Cu1 N2 C6 C1 34.3(12) . . . . ?
Cu1 N1 C14 C15 1(3) . . . . ?
Cu1 N1 C1 C2 158.8(11) . . . . ?
Cu1 N1 C1 C6 33.9(12) . . . . ?
Cu1 O2 C13 C8 -9(3) . . . . ?
Cu1 O2 C13 C12 170.0(13) . . . . ?
Cu1 O1 C21 C18 179.4(13) . . . . ?
Cu1 O1 C21 C15 -2(3) . . . . ?
N6 Cu2 N7 C35 168.1(17) . . . . ?
N6 Cu2 N7 C37 -13.6(10) . . . . ?
N6 Cu2 O15 Gd2 175.6(6) . . . . ?
N6 Cu2 O15 C24 -5.4(15) . . . . ?
N6 C36 C38 C41 179.4(12) . . . . ?
N7 Cu2 O14 Gd2 -163.1(6) . . . . ?
N7 Cu2 O14 C32 2.0(15) . . . . ?
N7 C37 C36 N6 -45.1(12) . . . . ?
N7 C37 C36 C38 -174.8(12) . . . . ?
N7 C37 C39 C40 -177.2(12) . . . . ?
N2 Cu1 O2 Gd1 -169.1(6) . . . . ?
N2 Cu1 O2 C13 11.2(14) . . . . ?
N2 C7 C8 C13 7(3) . . . . ?
N2 C7 C8 C9 -178.0(17) . . . . ?
N2 C6 C1 N1 -43.8(13) . . . . ?
N2 C6 C1 C2 -171.7(11) . . . . ?
N1 Cu1 O1 Gd1 173.1(6) . . . . ?
N1 Cu1 O1 C21 4.3(15) . . . . ?
N1 C14 C15 C16 179.9(18) . . . . ?
N1 C14 C15 C21 2(3) . . . . ?
O3 C18 C17 C42 177.9(18) . . . . ?
O3 C18 C21 O1 0(2) . . . . ?
O3 C18 C21 C15 -178.6(18) . . . . ?
O2 Cu1 O1 Gd1 -7.8(6) . . . . ?
O2 Cu1 O1 C21 -176.6(15) . . . . ?
O2 C13 C12 O4 -2(2) . . . . ?
O2 C13 C12 C11 176.4(16) . . . . ?
O8 N4 O7 Gd1 -9.2(14) . . . . ?
O6 N3 O5 Gd1 0.0(16) . . . . ?
O1 Cu1 O2 Gd1 7.8(6) . . . . ?
O1 Cu1 O2 C13 -171.9(14) . . . . ?
O5 N3 O6 Gd1 0.0(16) . . . . ?
O9 N5 O10 Gd1 -2.5(14) . . . . ?
O7 N4 O8 Gd1 9.2(14) . . . . ?
O10 N5 O9 Gd1 2.4(14) . . . . ?
O12 N4 O8 Gd1 -170.3(16) . . . . ?
O12 N4 O7 Gd1 170.3(16) . . . . ?
O11 N3 O6 Gd1 173.6(16) . . . . ?
O11 N3 O5 Gd1 -173.3(17) . . . . ?
O13 N5 O9 Gd1 -170.0(16) . . . . ?
O13 N5 O10 Gd1 169.5(17) . . . . ?
O14 Cu2 N7 C35 -6.0(17) . . . . ?
O14 Cu2 N7 C37 172.3(10) . . . . ?
O14 Cu2 O15 Gd2 -10.6(6) . . . . ?
O14 Cu2 O15 C24 168.4(15) . . . . ?
O14 C32 C31 O16 0(3) . . . . ?
O14 C32 C31 C30 -179.4(17) . . . . ?
O14 C32 C33 C35 -4(3) . . . . ?
O14 C32 C33 C34 178.5(18) . . . . ?
O15 Cu2 O14 Gd2 10.3(6) . . . . ?
O15 Cu2 O14 C32 175.3(15) . . . . ?
O20 N9 O21 Gd2 8.5(15) . . . . ?
O21 N9 O20 Gd2 -8.3(15) . . . . ?
O19 N8 O18 Gd2 -5.5(17) . . . . ?
O17 C28 C24 O15 6(2) . . . . ?
O17 C28 C24 C23 -177.4(17) . . . . ?
O17 C28 C25 C26 178.6(18) . . . . ?
O16 C31 C30 C43 179.6(19) . . . . ?
O18 N8 O19 Gd2 5.6(17) . . . . ?
C7 N2 C6 C5 -26(2) . . . . ?
C7 N2 C6 C1 -150.8(15) . . . . ?
C7 C8 C13 O2 -2(3) . . . . ?
C7 C8 C13 C12 179.6(19) . . . . ?
C7 C8 C9 C10 -179.7(19) . . . . ?
C18 C17 C42 C16 2(3) . . . . ?
C19 O3 C18 C17 0(3) . . . . ?
C19 O3 C18 C21 179.6(17) . . . . ?
C8 C13 C12 O4 177.2(18) . . . . ?
C8 C13 C12 C11 -5(3) . . . . ?
C8 C9 C10 C11 5(3) . . . . ?
C16 C15 C21 O1 -179.1(18) . . . . ?
C16 C15 C21 C18 -1(3) . . . . ?
C20 O4 C12 C11 0(3) . . . . ?
C20 O4 C12 C13 178.0(18) . . . . ?
C13 C8 C9 C10 -4(3) . . . . ?
C14 N1 C1 C2 -27(2) . . . . ?
C14 N1 C1 C6 -152.0(16) . . . . ?
C14 C15 C21 O1 -2(3) . . . . ?
C14 C15 C21 C18 176(2) . . . . ?
C12 C11 C10 C9 -5(3) . . . . ?
C17 C18 C21 O1 179.3(16) . . . . ?
C17 C18 C21 C15 1(3) . . . . ?
C5 C6 C1 N1 -171.1(11) . . . . ?
C5 C6 C1 C2 61.0(14) . . . . ?
C15 C16 C42 C17 -2(3) . . . . ?
C9 C8 C13 O2 -177.1(16) . . . . ?
C9 C8 C13 C12 4(3) . . . . ?
C10 C11 C12 O4 -177.3(19) . . . . ?
C10 C11 C12 C13 5(3) . . . . ?
C2 C3 C4 C5 -51.5(15) . . . . ?
C3 C2 C1 N1 -179.8(12) . . . . ?
C3 C2 C1 C6 -56.5(15) . . . . ?
C6 N2 C7 C8 -174.5(16) . . . . ?
C6 C5 C4 C3 54.4(14) . . . . ?
C4 C5 C6 N2 178.5(11) . . . . ?
C4 C5 C6 C1 -58.6(14) . . . . ?
C1 N1 C14 C15 -172.3(16) . . . . ?
C1 C2 C3 C4 52.2(16) . . . . ?
C21 C18 C17 C42 -2(3) . . . . ?
C32 C31 C30 C43 -1(3) . . . . ?
C32 C33 C35 N7 0(3) . . . . ?
C32 C33 C34 C43 3(3) . . . . ?
C31 C32 C33 C35 174(2) . . . . ?
C31 C32 C33 C34 -4(3) . . . . ?
C31 C30 C43 C34 -1(3) . . . . ?
C28 C25 C26 C27 -4(3) . . . . ?
C33 C32 C31 O16 -177.3(17) . . . . ?
C33 C32 C31 C30 3(3) . . . . ?
C33 C34 C43 C30 -1(3) . . . . ?
C29 O17 C28 C24 173.3(16) . . . . ?
C29 O17 C28 C25 -5(3) . . . . ?
C24 C28 C25 C26 1(3) . . . . ?
C24 C23 C22 N6 0(3) . . . . ?
C24 C23 C27 C26 -3(3) . . . . ?
C35 N7 C37 C36 -145.8(15) . . . . ?
C35 N7 C37 C39 -21(2) . . . . ?
C35 C33 C34 C43 -175(2) . . . . ?
C22 N6 C36 C37 -149.3(15) . . . . ?
C22 N6 C36 C38 -24(2) . . . . ?
C22 C23 C24 O15 -7(3) . . . . ?
C22 C23 C24 C28 175.9(19) . . . . ?
C22 C23 C27 C26 -178.9(19) . . . . ?
C34 C33 C35 N7 177.2(19) . . . . ?
C25 C28 C24 O15 -176.3(17) . . . . ?
C25 C28 C24 C23 1(3) . . . . ?
C25 C26 C27 C23 5(3) . . . . ?
C27 C23 C24 O15 177.4(17) . . . . ?
C27 C23 C24 C28 1(3) . . . . ?
C27 C23 C22 N6 175.0(18) . . . . ?
O24 N8 O19 Gd2 -172.4(16) . . . . ?
O24 N8 O18 Gd2 172.4(16) . . . . ?
O25 N9 O20 Gd2 177.4(16) . . . . ?
O25 N9 O21 Gd2 -177.5(17) . . . . ?
C37 N7 C35 C33 -172.4(16) . . . . ?
C37 C36 C38 C41 -57.1(16) . . . . ?
C37 C39 C40 C41 55.3(17) . . . . ?
C36 N6 C22 C23 -170.2(17) . . . . ?
C36 C37 C39 C40 -55.4(17) . . . . ?
C36 C38 C41 C40 57.0(17) . . . . ?
C38 C41 C40 C39 -56.8(15) . . . . ?
C39 C37 C36 N6 -172.8(12) . . . . ?
C39 C37 C36 C38 57.4(15) . . . . ?
C42 C16 C15 C14 -176.0(18) . . . . ?
C42 C16 C15 C21 2(3) . . . . ?
C44 O16 C31 C32 -179.9(18) . . . . ?
C44 O16 C31 C30 0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5'
_database_code_depnum_ccdc_archive 'CCDC 1046377'
_audit_update_record             
;
2015-04-21 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_audit_creation_date             2015-04-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H24 Cu Gd N5 O13'
_chemical_formula_sum            'C22 H24 Cu Gd N5 O13'
_chemical_formula_weight         787.25
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.2871(18)
_cell_length_b                   15.301(2)
_cell_length_c                   15.918(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.682(5)
_cell_angle_gamma                90
_cell_volume                     2646.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9279
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.583
_shelx_estimated_absorpt_T_min   0.525
_exptl_absorpt_coefficient_mu    3.365
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65917
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.780
_diffrn_reflns_theta_min         2.973
_diffrn_ambient_temperature      296.16
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.830
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.867
_reflns_number_gt                11738
_reflns_number_total             15291
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.835
_refine_diff_density_min         -1.781
_refine_diff_density_rms         0.195
_refine_ls_abs_structure_details 
;
 Flack x determined using 4694 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.150(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         15291
_refine_ls_number_restraints     399
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+27.3435P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1442
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Ternary CH refined with riding coordinates:
 C30(H30), C29(H29), C31(H31), C32(H32)
3.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C33(H33A,H33B), C34(H34A,H34B), C38(H38A,H38B), C36(H36A,
 H36B), C35(H35A,H35B), C40(H40A,H40B), C39(H39A,H39B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C12(H12), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C26(H26), C28(H28), C44(H44), C42(H42), C43(H43)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Gd1 Gd 0.14924(6) 0.55449(4) 0.51831(4) 0.03585(16) Uani 1 1 d . U . . .
Gd2 Gd 0.33252(7) 0.45853(4) -0.01978(5) 0.04169(19) Uani 1 1 d . U . . .
Cu2 Cu 0.31352(17) 0.34604(14) 0.15218(13) 0.0389(4) Uani 1 1 d . U . . .
Cu1 Cu 0.18872(16) 0.66362(13) 0.34690(12) 0.0329(3) Uani 1 1 d . U . . .
N1 N 0.1228(10) 0.6485(8) 0.2227(8) 0.0328(16) Uani 1 1 d . U . . .
N3 N -0.0900(12) 0.6243(11) 0.4090(10) 0.0504(16) Uani 1 1 d . U . . .
N2 N 0.2198(10) 0.7832(7) 0.3234(8) 0.0349(18) Uani 1 1 d . U . . .
N4 N 0.3669(11) 0.4473(10) 0.5865(9) 0.0466(15) Uani 1 1 d . U . . .
N5 N -0.0153(12) 0.5495(12) 0.6320(9) 0.0537(16) Uani 1 1 d . U . . .
O15 O 0.3261(8) 0.4660(8) 0.1254(6) 0.0398(9) Uani 1 1 d . U . . .
O14 O 0.2520(10) 0.3339(8) 0.0297(7) 0.0422(9) Uani 1 1 d . U . . .
N8 N 0.5852(14) 0.3896(13) 0.0919(12) 0.061(3) Uani 1 1 d . U . . .
N9 N 0.1066(12) 0.5592(13) -0.0870(9) 0.0556(16) Uani 1 1 d . U . . .
N10 N 0.4830(13) 0.4521(13) -0.1402(10) 0.0611(17) Uani 1 1 d . U . . .
N6 N 0.3496(10) 0.3649(9) 0.2744(8) 0.0358(17) Uani 1 1 d . U . . .
N7 N 0.3261(10) 0.2224(8) 0.1772(8) 0.0380(18) Uani 1 1 d . U . . .
O1 O 0.1535(8) 0.5474(7) 0.3729(6) 0.0338(8) Uani 1 1 d . U . . .
O2 O 0.2530(9) 0.6742(7) 0.4724(7) 0.0353(8) Uani 1 1 d . U . . .
O4 O 0.1016(10) 0.4065(8) 0.4418(8) 0.0432(12) Uani 1 1 d . U . . .
O3 O 0.2722(11) 0.6610(8) 0.6336(7) 0.0439(13) Uani 1 1 d . U . . .
O5 O -0.0712(8) 0.5462(9) 0.4383(7) 0.0475(12) Uani 1 1 d . U . . .
O7 O 0.2809(10) 0.4547(9) 0.6266(7) 0.0465(12) Uani 1 1 d . U . . .
O6 O 0.0074(9) 0.6710(7) 0.4336(7) 0.0443(12) Uani 1 1 d . U . . .
O8 O 0.3512(9) 0.4923(7) 0.5170(7) 0.0408(12) Uani 1 1 d . U . . .
O17 O 0.3845(12) 0.6054(8) 0.0571(8) 0.0520(14) Uani 1 1 d . U . . .
O21 O 0.1964(11) 0.5613(10) -0.1206(7) 0.0532(13) Uani 1 1 d . U . . .
C2 C 0.2106(15) 0.1896(13) -0.1549(12) 0.048(3) Uani 1 1 d . U . . .
H2 H 0.1951 0.1941 -0.2152 0.058 Uiso 1 1 calc R . . . .
O23 O 0.4373(11) 0.5215(9) -0.1216(8) 0.0556(14) Uani 1 1 d . U . . .
O19 O 0.5481(9) 0.4626(11) 0.0603(8) 0.0565(15) Uani 1 1 d . U . . .
O20 O 0.1189(10) 0.5105(8) -0.0227(7) 0.0483(13) Uani 1 1 d . U . . .
O18 O 0.5030(11) 0.3335(9) 0.0878(8) 0.0589(16) Uani 1 1 d . U . . .
O22 O 0.4542(12) 0.3822(9) -0.1071(9) 0.0594(15) Uani 1 1 d . U . . .
C1 C 0.0635(16) 0.3312(12) 0.4823(13) 0.048(3) Uani 1 1 d . U . . .
H1A H 0.0795 0.3411 0.5439 0.072 Uiso 1 1 calc GR . . . .
H1B H 0.1085 0.2808 0.4724 0.072 Uiso 1 1 calc GR . . . .
H1C H -0.0230 0.3215 0.4576 0.072 Uiso 1 1 calc GR . . . .
O16 O 0.2030(11) 0.3473(9) -0.1347(8) 0.0500(14) Uani 1 1 d . U . . .
C3 C 0.3869(12) 0.4367(10) 0.3152(10) 0.037(2) Uani 1 1 d . U . . .
H3 H 0.4008 0.4370 0.3755 0.044 Uiso 1 1 calc R . . . .
C4 C 0.2758(12) 0.7465(10) 0.6033(9) 0.0327(19) Uani 1 1 d . U . . .
C5 C 0.3806(11) 0.5273(9) 0.1822(10) 0.0321(17) Uani 1 1 d . U . . .
C6 C 0.1021(10) 0.4855(9) 0.3166(10) 0.0286(15) Uani 1 1 d . U . . .
C7 C 0.2174(12) 0.2627(12) -0.1055(10) 0.0383(19) Uani 1 1 d . U . . .
C8 C 0.4088(13) 0.5168(11) 0.2736(11) 0.038(2) Uani 1 1 d . U . . .
C9 C 0.2439(12) 0.2581(11) -0.0139(10) 0.036(2) Uani 1 1 d . U . . .
C10 C 0.2636(12) 0.7509(10) 0.5127(10) 0.033(2) Uani 1 1 d . U . . .
C11 C 0.0770(12) 0.4936(10) 0.2261(10) 0.036(2) Uani 1 1 d . U . . .
C12 C 0.0870(12) 0.5768(10) 0.1836(10) 0.037(2) Uani 1 1 d . U . . .
H12 H 0.0654 0.5774 0.1229 0.044 Uiso 1 1 calc R . . . .
C13 C 0.0742(12) 0.4066(10) 0.3519(11) 0.035(2) Uani 1 1 d . U . . .
C14 C 0.4127(13) 0.6058(11) 0.1466(11) 0.038(2) Uani 1 1 d . U . . .
C15 C 0.2620(13) 0.1760(11) 0.0255(11) 0.040(2) Uani 1 1 d . U . . .
C16 C 0.2634(12) 0.8330(9) 0.4743(10) 0.033(2) Uani 1 1 d . U . . .
C17 C 0.2898(14) 0.8217(12) 0.6538(11) 0.041(3) Uani 1 1 d . U . . .
H17 H 0.2982 0.8180 0.7134 0.049 Uiso 1 1 calc R . . . .
C18 C 0.4593(16) 0.5875(12) 0.3270(12) 0.048(3) Uani 1 1 d . U . . .
H18 H 0.4714 0.5826 0.3869 0.057 Uiso 1 1 calc R . . . .
C19 C 0.4915(16) 0.6640(14) 0.2936(13) 0.053(3) Uani 1 1 d . U . . .
H19 H 0.5272 0.7093 0.3307 0.063 Uiso 1 1 calc R . . . .
C20 C 0.2270(16) 0.1071(13) -0.1148(13) 0.052(3) Uani 1 1 d . U . . .
H20 H 0.2212 0.0571 -0.1488 0.062 Uiso 1 1 calc R . . . .
C21 C 0.2511(15) 0.0998(12) -0.0273(12) 0.048(3) Uani 1 1 d . U . . .
H21 H 0.2606 0.0448 -0.0014 0.058 Uiso 1 1 calc R . . . .
C22 C 0.4702(14) 0.6731(12) 0.2039(12) 0.045(3) Uani 1 1 d . U . . .
H22 H 0.4943 0.7241 0.1813 0.054 Uiso 1 1 calc R . . . .
C23 C 0.2777(15) 0.9077(11) 0.5260(11) 0.046(3) Uani 1 1 d . U . . .
H23 H 0.2781 0.9624 0.5006 0.055 Uiso 1 1 calc R . . . .
C24 C 0.3017(13) 0.1617(10) 0.1203(10) 0.041(2) Uani 1 1 d . U . . .
H24 H 0.3095 0.1043 0.1402 0.049 Uiso 1 1 calc R . . . .
C25 C 0.1860(17) 0.3613(16) -0.2265(11) 0.059(4) Uani 1 1 d . U . . .
H25A H 0.1778 0.4228 -0.2388 0.089 Uiso 1 1 calc GR . . . .
H25B H 0.1130 0.3316 -0.2588 0.089 Uiso 1 1 calc GR . . . .
H25C H 0.2559 0.3390 -0.2431 0.089 Uiso 1 1 calc GR . . . .
C26 C 0.2912(16) 0.9013(12) 0.6147(12) 0.047(3) Uani 1 1 d . U . . .
H26 H 0.3013 0.9518 0.6484 0.057 Uiso 1 1 calc R . . . .
C27 C 0.2816(16) 0.6521(14) 0.7271(10) 0.051(3) Uani 1 1 d . U . . .
H27A H 0.2150 0.6831 0.7405 0.076 Uiso 1 1 calc GR . . . .
H27B H 0.3585 0.6761 0.7605 0.076 Uiso 1 1 calc GR . . . .
H27C H 0.2774 0.5914 0.7413 0.076 Uiso 1 1 calc GR . . . .
C28 C 0.2468(11) 0.8450(9) 0.3808(9) 0.034(2) Uani 1 1 d . U . . .
H28 H 0.2563 0.9011 0.3612 0.041 Uiso 1 1 calc R . . . .
O9 O 0.0330(10) 0.4815(8) 0.6088(8) 0.0499(13) Uani 1 1 d . U . . .
O10 O 0.0190(11) 0.6212(8) 0.6086(8) 0.0506(13) Uani 1 1 d . U . . .
O12 O 0.4519(14) 0.3974(11) 0.6141(10) 0.075(4) Uani 1 1 d . U . . .
O13 O -0.0923(13) 0.5433(12) 0.6712(11) 0.087(4) Uani 1 1 d . U . . .
O11 O -0.1909(12) 0.6486(13) 0.3683(11) 0.080(4) Uani 1 1 d . U . . .
O26 O 0.5499(11) 0.4515(13) -0.1877(9) 0.078(3) Uani 1 1 d . U . . .
O25 O 0.0184(14) 0.6045(13) -0.1121(11) 0.084(5) Uani 1 1 d . U . . .
O24 O 0.6920(14) 0.3748(14) 0.1208(14) 0.104(6) Uani 1 1 d . U . . .
C30 C 0.3779(11) 0.2085(9) 0.2723(8) 0.0353(18) Uani 1 1 d . U . . .
H30 H 0.4673 0.2156 0.2855 0.042 Uiso 1 1 calc R . . . .
C29 C 0.3296(13) 0.2809(9) 0.3186(9) 0.038(2) Uani 1 1 d . U . . .
H29 H 0.2404 0.2725 0.3059 0.046 Uiso 1 1 calc R . . . .
C31 C 0.2089(12) 0.7954(9) 0.2297(8) 0.038(2) Uani 1 1 d . U . . .
H31 H 0.2871 0.7779 0.2190 0.045 Uiso 1 1 calc R . . . .
C32 C 0.1080(12) 0.7328(9) 0.1784(8) 0.036(2) Uani 1 1 d . U . . .
H32 H 0.0288 0.7567 0.1816 0.043 Uiso 1 1 calc R . . . .
C37 C 0.3801(16) 0.2780(13) 0.4171(11) 0.048(3) Uani 1 1 d . U . . .
H37A H 0.3417 0.3231 0.4436 0.058 Uiso 1 1 calc R . . . .
H37B H 0.4682 0.2883 0.4333 0.058 Uiso 1 1 calc R . . . .
C33 C 0.1061(15) 0.7311(13) 0.0833(11) 0.045(3) Uani 1 1 d . U . . .
H33A H 0.0409 0.6927 0.0515 0.054 Uiso 1 1 calc R . . . .
H33B H 0.1838 0.7086 0.0773 0.054 Uiso 1 1 calc R . . . .
C34 C 0.1796(15) 0.8895(11) 0.1950(11) 0.045(3) Uani 1 1 d . U . . .
H34A H 0.2433 0.9293 0.2262 0.054 Uiso 1 1 calc R . . . .
H34B H 0.1016 0.9085 0.2034 0.054 Uiso 1 1 calc R . . . .
C38 C 0.3528(16) 0.1197(12) 0.3071(12) 0.049(3) Uani 1 1 d . U . . .
H38A H 0.3900 0.0743 0.2800 0.058 Uiso 1 1 calc R . . . .
H38B H 0.2648 0.1093 0.2918 0.058 Uiso 1 1 calc R . . . .
C36 C 0.0850(16) 0.8232(12) 0.0451(11) 0.053(3) Uani 1 1 d . U . . .
H36A H 0.0926 0.8219 -0.0142 0.063 Uiso 1 1 calc R . . . .
H36B H 0.0017 0.8412 0.0425 0.063 Uiso 1 1 calc R . . . .
C35 C 0.1732(17) 0.8896(12) 0.0963(10) 0.056(4) Uani 1 1 d . U . . .
H35A H 0.1485 0.9472 0.0726 0.067 Uiso 1 1 calc R . . . .
H35B H 0.2547 0.8780 0.0896 0.067 Uiso 1 1 calc R . . . .
C40 C 0.353(2) 0.1878(13) 0.4492(12) 0.064(4) Uani 1 1 d . U . . .
H40A H 0.3879 0.1844 0.5119 0.076 Uiso 1 1 calc R . . . .
H40B H 0.2644 0.1804 0.4373 0.076 Uiso 1 1 calc R . . . .
C39 C 0.4047(19) 0.1150(12) 0.4058(11) 0.060(4) Uani 1 1 d . U . . .
H39A H 0.3839 0.0590 0.4267 0.072 Uiso 1 1 calc R . . . .
H39B H 0.4936 0.1197 0.4209 0.072 Uiso 1 1 calc R . . . .
C41 C 0.4210(14) 0.6806(12) 0.0156(12) 0.046(3) Uani 1 1 d . U . . .
H41A H 0.5090 0.6859 0.0334 0.069 Uiso 1 1 calc GR . . . .
H41B H 0.3847 0.7322 0.0323 0.069 Uiso 1 1 calc GR . . . .
H41C H 0.3936 0.6737 -0.0466 0.069 Uiso 1 1 calc GR . . . .
C44 C 0.0239(14) 0.3380(11) 0.3006(12) 0.043(3) Uani 1 1 d . U . . .
H44 H 0.0028 0.2870 0.3248 0.052 Uiso 1 1 calc R . . . .
C42 C 0.0265(16) 0.4216(12) 0.1722(13) 0.049(3) Uani 1 1 d . U . . .
H42 H 0.0087 0.4264 0.1118 0.059 Uiso 1 1 calc R . . . .
C43 C 0.0042(16) 0.3459(13) 0.2093(13) 0.053(3) Uani 1 1 d . U . . .
H43 H -0.0247 0.2979 0.1738 0.063 Uiso 1 1 calc R . . . .


_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
Gd1 N4 2.908(13) . ?
Gd1 N5 2.923(11) . ?
Gd1 O1 2.331(9) . ?
Gd1 O2 2.393(10) . ?
Gd1 O4 2.558(12) . ?
Gd1 O3 2.564(12) . ?
Gd1 O5 2.473(10) . ?
Gd1 O7 2.475(12) . ?
Gd1 O6 2.529(10) . ?
Gd1 O8 2.475(10) . ?
Gd1 O9 2.463(10) . ?
Gd1 O10 2.533(11) . ?
Gd2 O15 2.334(10) . ?
Gd2 O14 2.338(11) . ?
Gd2 N9 2.923(15) . ?
Gd2 N10 2.886(12) . ?
Gd2 O17 2.550(13) . ?
Gd2 O21 2.465(13) . ?
Gd2 O23 2.447(11) . ?
Gd2 O19 2.423(11) . ?
Gd2 O20 2.527(11) . ?
Gd2 O18 2.917(12) . ?
Gd2 O22 2.493(12) . ?
Gd2 O16 2.634(12) . ?
Cu2 O15 1.899(12) . ?
Cu2 O14 1.894(11) . ?
Cu2 N6 1.899(12) . ?
Cu2 N7 1.931(12) . ?
Cu1 N1 1.928(12) . ?
Cu1 N2 1.918(11) . ?
Cu1 O1 1.892(11) . ?
Cu1 O2 1.939(11) . ?
N1 C12 1.273(19) . ?
N1 C32 1.458(18) . ?
N3 O5 1.28(2) . ?
N3 O6 1.281(19) . ?
N3 O11 1.207(18) . ?
N2 C28 1.294(18) . ?
N2 C31 1.474(16) . ?
N4 O7 1.302(15) . ?
N4 O8 1.274(16) . ?
N4 O12 1.212(18) . ?
N5 O9 1.275(19) . ?
N5 O10 1.253(19) . ?
N5 O13 1.202(14) . ?
O15 C5 1.332(18) . ?
O14 C9 1.34(2) . ?
N8 O19 1.25(2) . ?
N8 O18 1.25(2) . ?
N8 O24 1.19(2) . ?
N9 O21 1.268(16) . ?
N9 O20 1.243(18) . ?
N9 O25 1.19(2) . ?
N10 O23 1.25(2) . ?
N10 O22 1.27(2) . ?
N10 O26 1.204(15) . ?
N6 C3 1.29(2) . ?
N6 C29 1.512(18) . ?
N7 C24 1.273(19) . ?
N7 C30 1.484(18) . ?
O1 C6 1.324(17) . ?
O2 C10 1.327(18) . ?
O4 C1 1.443(18) . ?
O4 C13 1.38(2) . ?
O3 C4 1.40(2) . ?
O3 C27 1.469(18) . ?
O17 C14 1.37(2) . ?
O17 C41 1.441(19) . ?
C2 H2 0.9300 . ?
C2 C7 1.36(2) . ?
C2 C20 1.40(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
O16 C7 1.37(2) . ?
O16 C25 1.437(19) . ?
C3 H3 0.9300 . ?
C3 C8 1.45(2) . ?
C4 C10 1.412(19) . ?
C4 C17 1.39(2) . ?
C5 C8 1.41(2) . ?
C5 C14 1.42(2) . ?
C6 C11 1.40(2) . ?
C6 C13 1.40(2) . ?
C7 C9 1.41(2) . ?
C8 C18 1.40(2) . ?
C9 C15 1.39(2) . ?
C10 C16 1.40(2) . ?
C11 C12 1.46(2) . ?
C11 C42 1.42(2) . ?
C12 H12 0.9300 . ?
C13 C44 1.36(2) . ?
C14 C22 1.41(2) . ?
C15 C21 1.42(2) . ?
C15 C24 1.47(2) . ?
C16 C23 1.39(2) . ?
C16 C28 1.459(19) . ?
C17 H17 0.9300 . ?
C17 C26 1.37(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.38(3) . ?
C19 H19 0.9300 . ?
C19 C22 1.39(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.35(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C26 1.38(2) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9300 . ?
C30 H30 0.9800 . ?
C30 C29 1.511(18) . ?
C30 C38 1.52(2) . ?
C29 H29 0.9800 . ?
C29 C37 1.52(2) . ?
C31 H31 0.9800 . ?
C31 C32 1.543(19) . ?
C31 C34 1.55(2) . ?
C32 H32 0.9800 . ?
C32 C33 1.51(2) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C40 1.53(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C36 1.53(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.55(2) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.52(2) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.50(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C39 1.51(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C44 H44 0.9300 . ?
C44 C43 1.41(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.35(3) . ?
C43 H43 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Gd1 N5 111.6(4) . . ?
O1 Gd1 N4 95.9(4) . . ?
O1 Gd1 N5 143.2(3) . . ?
O1 Gd1 O2 65.7(4) . . ?
O1 Gd1 O4 62.9(4) . . ?
O1 Gd1 O3 126.0(3) . . ?
O1 Gd1 O5 77.0(3) . . ?
O1 Gd1 O7 119.6(4) . . ?
O1 Gd1 O6 71.5(3) . . ?
O1 Gd1 O8 73.0(3) . . ?
O1 Gd1 O9 135.8(4) . . ?
O1 Gd1 O10 138.9(4) . . ?
O2 Gd1 N4 96.4(4) . . ?
O2 Gd1 N5 130.9(4) . . ?
O2 Gd1 O4 126.1(4) . . ?
O2 Gd1 O3 61.1(3) . . ?
O2 Gd1 O5 112.9(4) . . ?
O2 Gd1 O7 115.7(4) . . ?
O2 Gd1 O6 65.7(3) . . ?
O2 Gd1 O8 76.3(3) . . ?
O2 Gd1 O9 155.2(4) . . ?
O2 Gd1 O10 105.8(4) . . ?
O4 Gd1 N4 74.1(4) . . ?
O4 Gd1 N5 100.6(4) . . ?
O4 Gd1 O3 155.1(4) . . ?
O3 Gd1 N4 81.5(4) . . ?
O3 Gd1 N5 83.4(4) . . ?
O5 Gd1 N4 142.6(4) . . ?
O5 Gd1 N5 66.3(4) . . ?
O5 Gd1 O4 69.9(4) . . ?
O5 Gd1 O3 132.5(4) . . ?
O5 Gd1 O7 131.2(4) . . ?
O5 Gd1 O6 50.0(4) . . ?
O5 Gd1 O8 141.0(4) . . ?
O5 Gd1 O10 69.8(4) . . ?
O7 Gd1 N4 26.5(3) . . ?
O7 Gd1 N5 85.1(4) . . ?
O7 Gd1 O4 78.2(4) . . ?
O7 Gd1 O3 77.7(4) . . ?
O7 Gd1 O6 168.7(4) . . ?
O7 Gd1 O8 52.2(3) . . ?
O7 Gd1 O10 100.6(4) . . ?
O6 Gd1 N4 161.1(4) . . ?
O6 Gd1 N5 86.1(4) . . ?
O6 Gd1 O4 110.4(4) . . ?
O6 Gd1 O3 94.3(4) . . ?
O6 Gd1 O10 68.7(4) . . ?
O8 Gd1 N4 25.8(3) . . ?
O8 Gd1 N5 137.3(4) . . ?
O8 Gd1 O4 74.4(3) . . ?
O8 Gd1 O3 85.9(4) . . ?
O8 Gd1 O6 135.9(3) . . ?
O8 Gd1 O10 146.8(4) . . ?
O9 Gd1 N4 93.2(4) . . ?
O9 Gd1 N5 25.6(4) . . ?
O9 Gd1 O4 78.5(4) . . ?
O9 Gd1 O3 98.1(4) . . ?
O9 Gd1 O5 69.9(4) . . ?
O9 Gd1 O7 68.1(4) . . ?
O9 Gd1 O6 105.7(4) . . ?
O9 Gd1 O8 117.9(4) . . ?
O9 Gd1 O10 50.8(4) . . ?
O10 Gd1 N4 125.2(4) . . ?
O10 Gd1 N5 25.3(4) . . ?
O10 Gd1 O4 123.2(4) . . ?
O10 Gd1 O3 67.8(4) . . ?
O15 Gd2 O14 65.7(4) . . ?
O15 Gd2 N9 94.5(4) . . ?
O15 Gd2 N10 147.2(4) . . ?
O15 Gd2 O17 63.0(4) . . ?
O15 Gd2 O21 115.6(4) . . ?
O15 Gd2 O23 141.8(4) . . ?
O15 Gd2 O19 76.9(4) . . ?
O15 Gd2 O20 73.6(3) . . ?
O15 Gd2 O18 69.1(4) . . ?
O15 Gd2 O22 138.1(4) . . ?
O15 Gd2 O16 124.0(3) . . ?
O14 Gd2 N9 100.0(4) . . ?
O14 Gd2 N10 123.2(5) . . ?
O14 Gd2 O17 128.1(4) . . ?
O14 Gd2 O21 120.6(4) . . ?
O14 Gd2 O23 147.7(4) . . ?
O14 Gd2 O19 105.7(4) . . ?
O14 Gd2 O20 78.9(4) . . ?
O14 Gd2 O18 61.5(4) . . ?
O14 Gd2 O22 97.4(4) . . ?
O14 Gd2 O16 60.9(4) . . ?
N10 Gd2 N9 112.7(4) . . ?
N10 Gd2 O18 87.4(4) . . ?
O17 Gd2 N9 77.1(5) . . ?
O17 Gd2 N10 104.4(5) . . ?
O17 Gd2 O18 105.4(4) . . ?
O17 Gd2 O16 156.3(4) . . ?
O21 Gd2 N9 25.4(4) . . ?
O21 Gd2 N10 88.0(4) . . ?
O21 Gd2 O17 76.8(5) . . ?
O21 Gd2 O20 50.5(4) . . ?
O21 Gd2 O18 175.2(3) . . ?
O21 Gd2 O22 106.0(4) . . ?
O21 Gd2 O16 80.2(4) . . ?
O23 Gd2 N9 94.6(4) . . ?
O23 Gd2 N10 25.5(5) . . ?
O23 Gd2 O17 83.2(4) . . ?
O23 Gd2 O21 69.2(4) . . ?
O23 Gd2 O20 119.5(4) . . ?
O23 Gd2 O18 106.6(4) . . ?
O23 Gd2 O22 51.5(4) . . ?
O23 Gd2 O16 94.1(4) . . ?
O19 Gd2 N9 146.2(5) . . ?
O19 Gd2 N10 70.3(4) . . ?
O19 Gd2 O17 69.9(5) . . ?
O19 Gd2 O21 133.3(5) . . ?
O19 Gd2 O23 75.0(4) . . ?
O19 Gd2 O20 145.0(4) . . ?
O19 Gd2 O18 45.5(5) . . ?
O19 Gd2 O22 71.3(5) . . ?
O19 Gd2 O16 132.2(5) . . ?
O20 Gd2 N9 25.0(3) . . ?
O20 Gd2 N10 136.7(4) . . ?
O20 Gd2 O17 80.0(4) . . ?
O20 Gd2 O18 133.8(3) . . ?
O20 Gd2 O16 80.9(4) . . ?
O18 Gd2 N9 158.8(4) . . ?
O22 Gd2 N9 126.9(4) . . ?
O22 Gd2 N10 26.1(5) . . ?
O22 Gd2 O17 126.2(4) . . ?
O22 Gd2 O20 143.5(4) . . ?
O22 Gd2 O18 69.2(4) . . ?
O22 Gd2 O16 66.2(4) . . ?
O16 Gd2 N9 79.7(5) . . ?
O16 Gd2 N10 80.3(4) . . ?
O16 Gd2 O18 98.0(4) . . ?
O15 Cu2 Gd2 44.1(3) . . ?
O15 Cu2 N7 171.1(4) . . ?
O14 Cu2 Gd2 44.2(3) . . ?
O14 Cu2 O15 83.8(5) . . ?
O14 Cu2 N6 170.8(5) . . ?
O14 Cu2 N7 95.9(5) . . ?
N6 Cu2 Gd2 136.8(4) . . ?
N6 Cu2 O15 94.3(5) . . ?
N6 Cu2 N7 87.4(6) . . ?
N7 Cu2 Gd2 131.8(4) . . ?
N1 Cu1 Gd1 132.8(4) . . ?
N1 Cu1 O2 177.8(5) . . ?
N2 Cu1 Gd1 135.3(3) . . ?
N2 Cu1 N1 87.4(5) . . ?
N2 Cu1 O2 94.8(5) . . ?
O1 Cu1 Gd1 42.9(3) . . ?
O1 Cu1 N1 93.8(5) . . ?
O1 Cu1 N2 177.6(4) . . ?
O1 Cu1 O2 84.0(4) . . ?
O2 Cu1 Gd1 45.0(3) . . ?
C12 N1 Cu1 126.1(11) . . ?
C12 N1 C32 123.1(12) . . ?
C32 N1 Cu1 110.6(9) . . ?
O5 N3 Gd1 54.5(7) . . ?
O5 N3 O6 111.5(12) . . ?
O6 N3 Gd1 57.0(7) . . ?
O11 N3 Gd1 175.2(13) . . ?
O11 N3 O5 121.6(16) . . ?
O11 N3 O6 126.8(17) . . ?
C28 N2 Cu1 125.4(9) . . ?
C28 N2 C31 124.1(11) . . ?
C31 N2 Cu1 110.4(8) . . ?
O7 N4 Gd1 57.9(7) . . ?
O8 N4 Gd1 57.7(7) . . ?
O8 N4 O7 115.6(12) . . ?
O12 N4 Gd1 175.2(14) . . ?
O12 N4 O7 120.0(14) . . ?
O12 N4 O8 124.4(13) . . ?
O9 N5 Gd1 56.6(6) . . ?
O10 N5 Gd1 59.6(7) . . ?
O10 N5 O9 116.0(10) . . ?
O13 N5 Gd1 172.8(14) . . ?
O13 N5 O9 120.8(16) . . ?
O13 N5 O10 123.2(17) . . ?
Cu2 O15 Gd2 101.5(5) . . ?
C5 O15 Gd2 125.0(9) . . ?
C5 O15 Cu2 125.2(9) . . ?
Cu2 O14 Gd2 101.5(5) . . ?
C9 O14 Gd2 120.7(9) . . ?
C9 O14 Cu2 124.8(10) . . ?
O18 N8 O19 115.4(14) . . ?
O24 N8 O19 121.3(19) . . ?
O24 N8 O18 123(2) . . ?
O21 N9 Gd2 56.6(8) . . ?
O20 N9 Gd2 59.4(8) . . ?
O20 N9 O21 116.0(14) . . ?
O25 N9 Gd2 176.1(17) . . ?
O25 N9 O21 122.4(16) . . ?
O25 N9 O20 121.5(14) . . ?
O23 N10 Gd2 57.2(7) . . ?
O23 N10 O22 116.6(11) . . ?
O22 N10 Gd2 59.5(7) . . ?
O26 N10 Gd2 177.0(14) . . ?
O26 N10 O23 121.6(18) . . ?
O26 N10 O22 121.8(19) . . ?
C3 N6 Cu2 126.6(11) . . ?
C3 N6 C29 124.1(12) . . ?
C29 N6 Cu2 109.3(9) . . ?
C24 N7 Cu2 125.3(11) . . ?
C24 N7 C30 124.8(12) . . ?
C30 N7 Cu2 109.7(9) . . ?
Cu1 O1 Gd1 103.6(5) . . ?
C6 O1 Gd1 125.5(8) . . ?
C6 O1 Cu1 127.2(9) . . ?
Cu1 O2 Gd1 99.9(4) . . ?
C10 O2 Gd1 121.1(8) . . ?
C10 O2 Cu1 122.1(9) . . ?
C1 O4 Gd1 123.0(10) . . ?
C13 O4 Gd1 116.9(9) . . ?
C13 O4 C1 117.0(13) . . ?
C4 O3 Gd1 114.1(9) . . ?
C4 O3 C27 115.8(13) . . ?
C27 O3 Gd1 122.9(10) . . ?
N3 O5 Gd1 100.6(9) . . ?
N4 O7 Gd1 95.7(8) . . ?
N3 O6 Gd1 97.9(9) . . ?
N4 O8 Gd1 96.5(8) . . ?
C14 O17 Gd2 117.5(10) . . ?
C14 O17 C41 117.2(14) . . ?
C41 O17 Gd2 122.8(11) . . ?
N9 O21 Gd2 97.9(10) . . ?
C7 C2 H2 120.1 . . ?
C7 C2 C20 119.8(17) . . ?
C20 C2 H2 120.1 . . ?
N10 O23 Gd2 97.3(9) . . ?
N8 O19 Gd2 111.6(11) . . ?
N9 O20 Gd2 95.6(8) . . ?
N8 O18 Gd2 86.8(10) . . ?
N10 O22 Gd2 94.5(10) . . ?
O4 C1 H1A 109.5 . . ?
O4 C1 H1B 109.5 . . ?
O4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 O16 Gd2 112.4(9) . . ?
C7 O16 C25 117.2(15) . . ?
C25 O16 Gd2 120.4(11) . . ?
N6 C3 H3 117.8 . . ?
N6 C3 C8 124.4(14) . . ?
C8 C3 H3 117.8 . . ?
O3 C4 C10 113.2(13) . . ?
C17 C4 O3 125.8(14) . . ?
C17 C4 C10 121.1(15) . . ?
O15 C5 C8 123.6(13) . . ?
O15 C5 C14 116.5(14) . . ?
C8 C5 C14 119.9(15) . . ?
O1 C6 C11 124.3(13) . . ?
O1 C6 C13 116.8(13) . . ?
C11 C6 C13 118.9(14) . . ?
C2 C7 O16 126.8(15) . . ?
C2 C7 C9 121.4(17) . . ?
O16 C7 C9 111.8(14) . . ?
C5 C8 C3 123.4(15) . . ?
C18 C8 C3 118.0(14) . . ?
C18 C8 C5 118.7(15) . . ?
O14 C9 C7 117.2(15) . . ?
O14 C9 C15 124.5(14) . . ?
C15 C9 C7 118.3(15) . . ?
O2 C10 C4 115.0(13) . . ?
O2 C10 C16 126.5(13) . . ?
C16 C10 C4 118.6(14) . . ?
C6 C11 C12 122.4(14) . . ?
C6 C11 C42 119.4(15) . . ?
C42 C11 C12 117.8(14) . . ?
N1 C12 C11 125.4(14) . . ?
N1 C12 H12 117.3 . . ?
C11 C12 H12 117.3 . . ?
O4 C13 C6 113.8(13) . . ?
C44 C13 O4 124.4(14) . . ?
C44 C13 C6 121.8(16) . . ?
O17 C14 C5 113.5(14) . . ?
O17 C14 C22 127.7(15) . . ?
C22 C14 C5 118.8(16) . . ?
C9 C15 C21 119.6(15) . . ?
C9 C15 C24 124.2(14) . . ?
C21 C15 C24 116.0(15) . . ?
C10 C16 C28 122.9(13) . . ?
C23 C16 C10 119.5(14) . . ?
C23 C16 C28 117.5(14) . . ?
C4 C17 H17 120.4 . . ?
C26 C17 C4 119.2(15) . . ?
C26 C17 H17 120.4 . . ?
C8 C18 H18 119.0 . . ?
C19 C18 C8 122.0(17) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C22 119.5(18) . . ?
C22 C19 H19 120.3 . . ?
C2 C20 H20 119.7 . . ?
C21 C20 C2 120.6(18) . . ?
C21 C20 H20 119.7 . . ?
C15 C21 H21 119.9 . . ?
C20 C21 C15 120.2(18) . . ?
C20 C21 H21 119.9 . . ?
C14 C22 H22 119.6 . . ?
C19 C22 C14 120.9(17) . . ?
C19 C22 H22 119.6 . . ?
C16 C23 H23 119.7 . . ?
C26 C23 C16 120.6(16) . . ?
C26 C23 H23 119.7 . . ?
N7 C24 C15 124.7(14) . . ?
N7 C24 H24 117.6 . . ?
C15 C24 H24 117.6 . . ?
O16 C25 H25A 109.5 . . ?
O16 C25 H25B 109.5 . . ?
O16 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C17 C26 C23 121.0(16) . . ?
C17 C26 H26 119.5 . . ?
C23 C26 H26 119.5 . . ?
O3 C27 H27A 109.5 . . ?
O3 C27 H27B 109.5 . . ?
O3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 C16 124.7(12) . . ?
N2 C28 H28 117.6 . . ?
C16 C28 H28 117.6 . . ?
N5 O9 Gd1 97.8(8) . . ?
N5 O10 Gd1 95.1(9) . . ?
N7 C30 H30 107.6 . . ?
N7 C30 C29 107.4(10) . . ?
N7 C30 C38 116.0(12) . . ?
C29 C30 H30 107.6 . . ?
C29 C30 C38 110.5(11) . . ?
C38 C30 H30 107.6 . . ?
N6 C29 H29 106.8 . . ?
N6 C29 C37 116.3(13) . . ?
C30 C29 N6 106.1(10) . . ?
C30 C29 H29 106.8 . . ?
C30 C29 C37 113.5(12) . . ?
C37 C29 H29 106.8 . . ?
N2 C31 H31 107.9 . . ?
N2 C31 C32 107.7(10) . . ?
N2 C31 C34 115.6(12) . . ?
C32 C31 H31 107.9 . . ?
C32 C31 C34 109.4(12) . . ?
C34 C31 H31 107.9 . . ?
N1 C32 C31 108.7(11) . . ?
N1 C32 H32 107.0 . . ?
N1 C32 C33 116.1(12) . . ?
C31 C32 H32 107.0 . . ?
C33 C32 C31 110.5(11) . . ?
C33 C32 H32 107.0 . . ?
C29 C37 H37A 110.0 . . ?
C29 C37 H37B 110.0 . . ?
C29 C37 C40 108.5(16) . . ?
H37A C37 H37B 108.4 . . ?
C40 C37 H37A 110.0 . . ?
C40 C37 H37B 110.0 . . ?
C32 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
C32 C33 C36 110.0(14) . . ?
H33A C33 H33B 108.2 . . ?
C36 C33 H33A 109.7 . . ?
C36 C33 H33B 109.7 . . ?
C31 C34 H34A 110.1 . . ?
C31 C34 H34B 110.1 . . ?
C31 C34 C35 108.1(14) . . ?
H34A C34 H34B 108.4 . . ?
C35 C34 H34A 110.1 . . ?
C35 C34 H34B 110.1 . . ?
C30 C38 H38A 109.4 . . ?
C30 C38 H38B 109.4 . . ?
C30 C38 C39 111.1(14) . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C33 C36 H36A 108.9 . . ?
C33 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C35 C36 C33 113.5(14) . . ?
C35 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
C36 C35 C34 113.1(13) . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C37 C40 H40A 109.2 . . ?
C37 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C39 C40 C37 112.0(14) . . ?
C39 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
C38 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
C40 C39 C38 110.4(15) . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
O17 C41 H41A 109.5 . . ?
O17 C41 H41B 109.5 . . ?
O17 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C13 C44 H44 120.8 . . ?
C13 C44 C43 118.5(16) . . ?
C43 C44 H44 120.8 . . ?
C11 C42 H42 120.2 . . ?
C43 C42 C11 119.6(18) . . ?
C43 C42 H42 120.2 . . ?
C44 C43 H43 119.2 . . ?
C42 C43 C44 121.6(17) . . ?
C42 C43 H43 119.2 . . ?

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
Gd1 Cu1 O1 C6 159.0(11) . . . . ?
Gd1 O1 C6 C11 162.2(9) . . . . ?
Gd1 O1 C6 C13 -19.3(15) . . . . ?
Gd1 O2 C10 C4 33.6(15) . . . . ?
Gd1 O2 C10 C16 -146.2(11) . . . . ?
Gd1 O4 C13 C6 13.0(14) . . . . ?
Gd1 O4 C13 C44 -166.5(11) . . . . ?
Gd1 O3 C4 C10 -27.4(13) . . . . ?
Gd1 O3 C4 C17 152.6(12) . . . . ?
Gd2 Cu2 O15 C5 -149.4(12) . . . . ?
Gd2 Cu2 O14 C9 140.8(13) . . . . ?
Gd2 Cu2 N6 C3 4.4(14) . . . . ?
Gd2 Cu2 N6 C29 -174.7(6) . . . . ?
Gd2 O15 C5 C8 -159.3(10) . . . . ?
Gd2 O15 C5 C14 19.6(16) . . . . ?
Gd2 O14 C9 C7 -34.7(16) . . . . ?
Gd2 O14 C9 C15 144.1(11) . . . . ?
Gd2 O17 C14 C5 -14.1(15) . . . . ?
Gd2 O17 C14 C22 164.5(12) . . . . ?
Gd2 O16 C7 C2 -149.9(13) . . . . ?
Gd2 O16 C7 C9 29.0(13) . . . . ?
Cu2 O15 C5 C8 -16.9(17) . . . . ?
Cu2 O15 C5 C14 162.0(9) . . . . ?
Cu2 O14 C9 C7 -168.7(9) . . . . ?
Cu2 O14 C9 C15 10.1(19) . . . . ?
Cu2 N6 C3 C8 0(2) . . . . ?
Cu2 N6 C29 C30 39.8(12) . . . . ?
Cu2 N6 C29 C37 167.1(10) . . . . ?
Cu2 N7 C24 C15 1(2) . . . . ?
Cu2 N7 C30 C29 35.2(11) . . . . ?
Cu2 N7 C30 C38 159.3(10) . . . . ?
Cu1 N1 C12 C11 7(2) . . . . ?
Cu1 N1 C32 C31 31.5(12) . . . . ?
Cu1 N1 C32 C33 156.8(10) . . . . ?
Cu1 N2 C28 C16 2.9(18) . . . . ?
Cu1 N2 C31 C32 33.7(12) . . . . ?
Cu1 N2 C31 C34 156.4(10) . . . . ?
Cu1 O1 C6 C11 7.5(17) . . . . ?
Cu1 O1 C6 C13 -174.0(8) . . . . ?
Cu1 O2 C10 C4 161.8(9) . . . . ?
Cu1 O2 C10 C16 -18.1(18) . . . . ?
N1 Cu1 O1 Gd1 -158.5(4) . . . . ?
N1 Cu1 O1 C6 0.5(10) . . . . ?
N1 C32 C33 C36 177.8(12) . . . . ?
N2 C31 C32 N1 -42.3(14) . . . . ?
N2 C31 C32 C33 -170.8(12) . . . . ?
N2 C31 C34 C35 179.4(12) . . . . ?
O15 Cu2 O14 Gd2 22.2(4) . . . . ?
O15 Cu2 O14 C9 163.1(11) . . . . ?
O15 Cu2 N6 C3 -9.0(12) . . . . ?
O15 Cu2 N6 C29 171.9(8) . . . . ?
O15 C5 C8 C3 3(2) . . . . ?
O15 C5 C8 C18 -176.1(13) . . . . ?
O15 C5 C14 O17 -1.6(17) . . . . ?
O15 C5 C14 C22 179.7(12) . . . . ?
O14 Cu2 O15 Gd2 -22.2(4) . . . . ?
O14 Cu2 O15 C5 -171.6(10) . . . . ?
O14 C9 C15 C21 -180.0(14) . . . . ?
O14 C9 C15 C24 -5(2) . . . . ?
N6 Cu2 O15 Gd2 166.8(4) . . . . ?
N6 Cu2 O15 C5 17.4(10) . . . . ?
N6 C3 C8 C5 6(2) . . . . ?
N6 C3 C8 C18 -174.7(14) . . . . ?
N6 C29 C37 C40 -179.1(12) . . . . ?
N7 Cu2 O14 Gd2 -148.9(5) . . . . ?
N7 Cu2 O14 C9 -8.0(11) . . . . ?
N7 Cu2 N6 C3 162.2(12) . . . . ?
N7 Cu2 N6 C29 -16.9(8) . . . . ?
N7 C30 C29 N6 -48.1(13) . . . . ?
N7 C30 C29 C37 -177.1(12) . . . . ?
N7 C30 C38 C39 -177.1(12) . . . . ?
O1 C6 C11 C12 -10(2) . . . . ?
O1 C6 C11 C42 177.3(13) . . . . ?
O1 C6 C13 O4 2.0(16) . . . . ?
O1 C6 C13 C44 -178.5(12) . . . . ?
O2 Cu1 O1 Gd1 21.4(4) . . . . ?
O2 Cu1 O1 C6 -179.6(10) . . . . ?
O2 C10 C16 C23 -178.9(14) . . . . ?
O2 C10 C16 C28 2(2) . . . . ?
O4 C13 C44 C43 -177.9(14) . . . . ?
O3 C4 C10 O2 -1.1(17) . . . . ?
O3 C4 C10 C16 178.8(12) . . . . ?
O3 C4 C17 C26 -179.7(14) . . . . ?
O5 N3 O6 Gd1 1.1(13) . . . . ?
O7 N4 O8 Gd1 -2.2(15) . . . . ?
O6 N3 O5 Gd1 -1.2(14) . . . . ?
O8 N4 O7 Gd1 2.2(15) . . . . ?
O17 C14 C22 C19 179.3(15) . . . . ?
O21 N9 O20 Gd2 0.5(18) . . . . ?
C2 C7 C9 O14 178.3(13) . . . . ?
C2 C7 C9 C15 -1(2) . . . . ?
C2 C20 C21 C15 -1(3) . . . . ?
O23 N10 O22 Gd2 -3.9(15) . . . . ?
O19 N8 O18 Gd2 7.8(15) . . . . ?
O20 N9 O21 Gd2 -0.6(18) . . . . ?
O18 N8 O19 Gd2 -10(2) . . . . ?
O22 N10 O23 Gd2 4.0(16) . . . . ?
C1 O4 C13 C6 173.5(12) . . . . ?
C1 O4 C13 C44 -6(2) . . . . ?
O16 C7 C9 O14 -0.7(17) . . . . ?
O16 C7 C9 C15 -179.5(12) . . . . ?
C3 N6 C29 C30 -139.3(13) . . . . ?
C3 N6 C29 C37 -12.1(19) . . . . ?
C3 C8 C18 C19 175.2(15) . . . . ?
C4 C10 C16 C23 1.3(19) . . . . ?
C4 C10 C16 C28 -177.6(12) . . . . ?
C4 C17 C26 C23 1(2) . . . . ?
C5 C8 C18 C19 -5(2) . . . . ?
C5 C14 C22 C19 -2(2) . . . . ?
C6 C11 C12 N1 3(2) . . . . ?
C6 C11 C42 C43 -1(2) . . . . ?
C6 C13 C44 C43 3(2) . . . . ?
C7 C2 C20 C21 -1(3) . . . . ?
C7 C9 C15 C21 -1(2) . . . . ?
C7 C9 C15 C24 173.9(12) . . . . ?
C8 C5 C14 O17 177.3(12) . . . . ?
C8 C5 C14 C22 -1(2) . . . . ?
C8 C18 C19 C22 2(3) . . . . ?
C9 C15 C21 C20 2(2) . . . . ?
C9 C15 C24 N7 -1(2) . . . . ?
C10 C4 C17 C26 0(2) . . . . ?
C10 C16 C23 C26 0(2) . . . . ?
C10 C16 C28 N2 6(2) . . . . ?
C11 C6 C13 O4 -179.4(11) . . . . ?
C11 C6 C13 C44 0.1(19) . . . . ?
C11 C42 C43 C44 3(3) . . . . ?
C12 N1 C32 C31 -153.6(12) . . . . ?
C12 N1 C32 C33 -28.4(18) . . . . ?
C12 C11 C42 C43 -173.4(15) . . . . ?
C13 C6 C11 C12 171.3(12) . . . . ?
C13 C6 C11 C42 -1.2(19) . . . . ?
C13 C44 C43 C42 -5(3) . . . . ?
C14 C5 C8 C3 -175.6(13) . . . . ?
C14 C5 C8 C18 5(2) . . . . ?
C16 C23 C26 C17 -1(3) . . . . ?
C17 C4 C10 O2 178.9(13) . . . . ?
C17 C4 C10 C16 -1(2) . . . . ?
C18 C19 C22 C14 2(3) . . . . ?
C20 C2 C7 O16 -179.6(15) . . . . ?
C20 C2 C7 C9 2(2) . . . . ?
C21 C15 C24 N7 174.0(14) . . . . ?
C23 C16 C28 N2 -172.5(13) . . . . ?
C24 N7 C30 C29 -149.2(13) . . . . ?
C24 N7 C30 C38 -25.1(18) . . . . ?
C24 C15 C21 C20 -173.5(14) . . . . ?
C25 O16 C7 C2 -4(2) . . . . ?
C25 O16 C7 C9 174.8(13) . . . . ?
C27 O3 C4 C10 -178.7(12) . . . . ?
C27 O3 C4 C17 1(2) . . . . ?
C28 N2 C31 C32 -146.4(12) . . . . ?
C28 N2 C31 C34 -23.7(18) . . . . ?
C28 C16 C23 C26 178.6(14) . . . . ?
O9 N5 O10 Gd1 5.1(14) . . . . ?
O10 N5 O9 Gd1 -5.3(14) . . . . ?
O12 N4 O7 Gd1 -175.0(16) . . . . ?
O12 N4 O8 Gd1 174.8(17) . . . . ?
O13 N5 O9 Gd1 172.1(15) . . . . ?
O13 N5 O10 Gd1 -172.2(16) . . . . ?
O11 N3 O5 Gd1 -176.7(16) . . . . ?
O11 N3 O6 Gd1 176.4(17) . . . . ?
O26 N10 O23 Gd2 -176.7(15) . . . . ?
O26 N10 O22 Gd2 176.8(15) . . . . ?
O25 N9 O21 Gd2 175.5(19) . . . . ?
O25 N9 O20 Gd2 -175.6(19) . . . . ?
O24 N8 O19 Gd2 167.5(18) . . . . ?
O24 N8 O18 Gd2 -170(2) . . . . ?
C30 N7 C24 C15 -173.6(12) . . . . ?
C30 C29 C37 C40 -55.6(17) . . . . ?
C30 C38 C39 C40 56.3(19) . . . . ?
C29 N6 C3 C8 178.6(12) . . . . ?
C29 C30 C38 C39 -54.6(17) . . . . ?
C29 C37 C40 C39 56(2) . . . . ?
C31 N2 C28 C16 -177.0(12) . . . . ?
C31 C32 C33 C36 -57.8(16) . . . . ?
C31 C34 C35 C36 54.2(19) . . . . ?
C32 N1 C12 C11 -167.2(12) . . . . ?
C32 C31 C34 C35 -58.8(15) . . . . ?
C32 C33 C36 C35 52.8(19) . . . . ?
C37 C40 C39 C38 -58(2) . . . . ?
C33 C36 C35 C34 -52(2) . . . . ?
C34 C31 C32 N1 -168.7(11) . . . . ?
C34 C31 C32 C33 62.8(15) . . . . ?
C38 C30 C29 N6 -175.5(12) . . . . ?
C38 C30 C29 C37 55.6(16) . . . . ?
C41 O17 C14 C5 -176.2(12) . . . . ?
C41 O17 C14 C22 2(2) . . . . ?
C42 C11 C12 N1 175.3(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1046378'
_audit_update_record             
;
2015-04-21 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_audit_creation_date             2015-04-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H24 Cu N5 O13 Tb'
_chemical_formula_sum            'C22 H24 Cu N5 O13 Tb'
_chemical_formula_weight         788.92
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.2637(4)
_cell_length_b                   12.0257(5)
_cell_length_c                   12.1769(5)
_cell_angle_alpha                101.4820(10)
_cell_angle_beta                 95.4070(10)
_cell_angle_gamma                90.4790(10)
_cell_volume                     1322.96(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      3.02
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    3.533
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            reddish-brown
_exptl_crystal_colour_primary    reddish-brown
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35776
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.859
_diffrn_reflns_theta_min         2.927
_diffrn_ambient_temperature      101.1
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.987
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                10969
_reflns_number_total             12428
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 
;
 Flack x determined using 5064 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.014(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         12428
_refine_ls_number_restraints     411
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0179P)²+1.0670P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0498
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Ternary CH refined with riding coordinates:
 C30(H30), C31(H31), C39(H39), C38(H38)
3.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C42(H42A,H42B), C40(H40A,
 H40B), C41(H41A,H41B), C44(H44A,H44B), C43(H43A,H43B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C12(H12), C15(H15), C16(H16), C19(H19), C20(H20),
 C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C36(H36), C35(H35), C37(H37)
3.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C26(H26A,H26B,
 H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cu2 Cu 0.05559(19) 0.34205(16) 0.24671(15) 0.0132(4) Uani 1 1 d . U . . .
Tb2 Tb 0.07514(3) 0.06369(2) 0.12490(2) 0.01172(16) Uani 1 1 d . U . . .
Tb1 Tb 0.41763(3) 0.59419(2) 0.83580(2) 0.01011(15) Uani 1 1 d . U . . .
Cu1 Cu 0.44105(19) 0.31669(15) 0.71703(14) 0.0109(4) Uani 1 1 d . U . . .
N3 N 0.5671(11) 0.6023(8) 0.6364(8) 0.0149(11) Uani 1 1 d . U . . .
N8 N -0.0830(12) 0.0473(9) 0.3180(9) 0.0204(12) Uani 1 1 d . U . . .
N7 N -0.0967(10) 0.4461(9) 0.2727(9) 0.0129(14) Uani 1 1 d . U . . .
N1 N 0.5908(11) 0.2055(9) 0.7065(9) 0.0137(14) Uani 1 1 d . U . . .
N4 N 0.4179(12) 0.8287(10) 0.8145(9) 0.0133(11) Uani 1 1 d . U . . .
N9 N 0.0751(12) -0.1714(10) 0.1513(9) 0.0149(12) Uani 1 1 d . U . . .
N5 N 0.3375(12) 0.5869(7) 1.0589(8) 0.0180(12) Uani 1 1 d . U . . .
N10 N 0.1618(12) 0.0845(8) -0.0897(8) 0.0200(12) Uani 1 1 d . U . . .
N2 N 0.3265(10) 0.2114(8) 0.6071(8) 0.0121(14) Uani 1 1 d . U . . .
N6 N 0.1821(10) 0.4572(8) 0.3414(8) 0.0107(13) Uani 1 1 d . U . . .
O4 O 0.1422(10) 0.5955(7) 0.7934(8) 0.0132(10) Uani 1 1 d . U . . .
O3 O 0.6539(11) 0.6028(8) 0.9631(8) 0.0154(9) Uani 1 1 d . U . . .
O2 O 0.2941(10) 0.4247(8) 0.7430(8) 0.0138(7) Uani 1 1 d . U . . .
O7 O 0.3431(10) 0.7554(7) 0.7446(8) 0.0139(10) Uani 1 1 d . U . . .
O8 O 0.4863(9) 0.7981(7) 0.8996(7) 0.0149(9) Uani 1 1 d . U . . .
O5 O 0.4506(9) 0.5452(7) 0.6305(7) 0.0145(9) Uani 1 1 d . U . . .
O1 O 0.5565(10) 0.4332(8) 0.8141(8) 0.0136(7) Uani 1 1 d . U . . .
O9 O 0.3476(10) 0.4960(7) 0.9841(6) 0.0171(10) Uani 1 1 d . U . . .
O12 O 0.4305(12) 0.9264(8) 0.8025(9) 0.024(2) Uani 1 1 d . U . . .
O10 O 0.3410(9) 0.6777(7) 1.0242(7) 0.0171(9) Uani 1 1 d . U . . .
O11 O 0.6321(11) 0.6090(9) 0.5549(8) 0.0229(17) Uani 1 1 d . U . . .
O6 O 0.6226(9) 0.6474(7) 0.7371(7) 0.0141(9) Uani 1 1 d . U . . .
O20 O 0.1487(10) -0.0925(7) 0.2211(8) 0.0149(10) Uani 1 1 d . U . . .
O14 O 0.1988(10) 0.2317(8) 0.2231(8) 0.0175(7) Uani 1 1 d . U . . .
O17 O -0.1608(10) 0.0598(8) -0.0032(8) 0.0151(9) Uani 1 1 d . U . . .
O16 O 0.3496(10) 0.0582(8) 0.1665(8) 0.0162(10) Uani 1 1 d . U . . .
O23 O 0.1531(9) 0.1675(7) -0.0116(6) 0.0180(10) Uani 1 1 d . U . . .
O22 O 0.1384(9) -0.0143(8) -0.0646(8) 0.0194(10) Uani 1 1 d . U . . .
O21 O 0.0224(9) -0.1406(7) 0.0625(7) 0.0162(9) Uani 1 1 d . U . . .
O15 O -0.0621(10) 0.2267(8) 0.1509(8) 0.0144(7) Uani 1 1 d . U . . .
O19 O -0.1307(10) 0.0016(7) 0.2197(8) 0.0178(10) Uani 1 1 d . U . . .
O24 O -0.1395(13) 0.0327(10) 0.4007(9) 0.036(2) Uani 1 1 d . U . . .
O18 O 0.0349(10) 0.1048(7) 0.3304(7) 0.0196(10) Uani 1 1 d . U . . .
O25 O 0.0597(11) -0.2657(8) 0.1690(9) 0.0218(19) Uani 1 1 d . U . . .
O26 O 0.1778(16) 0.0914(10) -0.1855(9) 0.049(3) Uani 1 1 d . U . . .
C1 C -0.2247(12) 0.4319(10) 0.2238(10) 0.0113(16) Uani 1 1 d . U . . .
H1 H -0.2909 0.4903 0.2451 0.014 Uiso 1 1 calc R . . . .
C2 C 0.7205(12) 0.2226(10) 0.7564(10) 0.0128(16) Uani 1 1 d . U . . .
H2 H 0.7859 0.1620 0.7434 0.015 Uiso 1 1 calc R . . . .
C3 C 0.5373(15) 0.3394(12) 0.3869(12) 0.014(2) Uani 1 1 d . U . . .
H3 H 0.5787 0.4049 0.4373 0.017 Uiso 1 1 calc R . . . .
C4 C 0.6905(13) 0.4247(10) 0.8598(11) 0.011(2) Uani 1 1 d . U . . .
C5 C 0.3359(13) 0.2433(11) 0.2720(11) 0.012(2) Uani 1 1 d . U . . .
C6 C 0.1610(13) 0.4134(11) 0.6955(11) 0.0091(18) Uani 1 1 d . U . . .
C7 C 0.7544(13) 0.5166(10) 0.9395(10) 0.0104(18) Uani 1 1 d . U . . .
C8 C 0.0720(14) 0.5057(11) 0.7230(11) 0.0095(18) Uani 1 1 d . U . . .
C9 C -0.2533(13) 0.1486(10) 0.0248(10) 0.012(2) Uani 1 1 d . U . . .
C10 C 0.0552(13) 0.6976(11) 0.8226(12) 0.019(2) Uani 1 1 d . U . . .
H10A H 0.1162 0.7585 0.8709 0.028 Uiso 1 1 calc GR . . . .
H10B H -0.0261 0.6798 0.8628 0.028 Uiso 1 1 calc GR . . . .
H10C H 0.0177 0.7222 0.7536 0.028 Uiso 1 1 calc GR . . . .
C11 C 0.4262(12) -0.0413(10) 0.1289(11) 0.0121(19) Uani 1 1 d . U . . .
H11A H 0.4457 -0.0818 0.1909 0.018 Uiso 1 1 calc GR . . . .
H11B H 0.5181 -0.0207 0.1034 0.018 Uiso 1 1 calc GR . . . .
H11C H 0.3677 -0.0905 0.0664 0.018 Uiso 1 1 calc GR . . . .
C12 C -0.0732(14) 0.5022(11) 0.6777(11) 0.013(2) Uani 1 1 d . U . . .
H12 H -0.1325 0.5660 0.6961 0.015 Uiso 1 1 calc R . . . .
C13 C -0.1984(13) 0.2409(10) 0.1074(10) 0.011(2) Uani 1 1 d . U . . .
C14 C 0.4236(14) 0.1477(11) 0.2436(11) 0.0113(19) Uani 1 1 d . U . . .
C15 C 0.8893(14) 0.5160(11) 0.9877(11) 0.014(2) Uani 1 1 d . U . . .
H15 H 0.9276 0.5796 1.0423 0.017 Uiso 1 1 calc R . . . .
C16 C 0.3157(12) 0.4430(11) 0.3732(11) 0.0106(15) Uani 1 1 d . U . . .
H16 H 0.3677 0.5058 0.4204 0.013 Uiso 1 1 calc R . . . .
C17 C 0.1034(14) 0.3141(11) 0.6183(12) 0.013(2) Uani 1 1 d . U . . .
C18 C -0.2796(14) 0.3347(11) 0.1382(11) 0.0116(19) Uani 1 1 d . U . . .
C19 C 0.9752(14) 0.4206(11) 0.9577(11) 0.016(2) Uani 1 1 d . U . . .
H19 H 1.0726 0.4203 0.9900 0.019 Uiso 1 1 calc R . . . .
C20 C 0.5625(14) 0.1480(11) 0.2847(11) 0.012(2) Uani 1 1 d . U . . .
H20 H 0.6197 0.0833 0.2642 0.015 Uiso 1 1 calc R . . . .
C21 C -0.2156(16) -0.0375(11) -0.0842(11) 0.018(2) Uani 1 1 d . U . . .
H21A H -0.1384 -0.0924 -0.0975 0.027 Uiso 1 1 calc GR . . . .
H21B H -0.2493 -0.0145 -0.1549 0.027 Uiso 1 1 calc GR . . . .
H21C H -0.2966 -0.0723 -0.0558 0.027 Uiso 1 1 calc GR . . . .
C22 C 0.7738(14) 0.3261(11) 0.8302(11) 0.013(2) Uani 1 1 d . U . . .
C23 C 0.3938(13) 0.3388(11) 0.3432(11) 0.0095(19) Uani 1 1 d . U . . .
C24 C 0.1907(13) 0.2188(11) 0.5778(11) 0.0143(18) Uani 1 1 d . U . . .
H24 H 0.1442 0.1567 0.5253 0.017 Uiso 1 1 calc R . . . .
C25 C 0.9167(14) 0.3286(11) 0.8815(11) 0.017(2) Uani 1 1 d . U . . .
H25 H 0.9745 0.2640 0.8625 0.020 Uiso 1 1 calc R . . . .
C26 C 0.7013(17) 0.6952(12) 1.0553(11) 0.019(2) Uani 1 1 d . U . . .
H26A H 0.7814 0.7378 1.0342 0.029 Uiso 1 1 calc GR . . . .
H26B H 0.7343 0.6647 1.1220 0.029 Uiso 1 1 calc GR . . . .
H26C H 0.6205 0.7458 1.0723 0.029 Uiso 1 1 calc GR . . . .
C27 C 0.6216(13) 0.2443(10) 0.3575(11) 0.014(2) Uani 1 1 d . U . . .
H27 H 0.7201 0.2457 0.3877 0.017 Uiso 1 1 calc R . . . .
O13 O 0.3179(15) 0.5800(10) 1.1548(8) 0.041(3) Uani 1 1 d . U . . .
C28 C -0.0459(15) 0.3121(12) 0.5757(11) 0.015(2) Uani 1 1 d . U . . .
H28 H -0.0866 0.2457 0.5263 0.018 Uiso 1 1 calc R . . . .
C29 C -0.1301(14) 0.4015(10) 0.6035(11) 0.016(2) Uani 1 1 d . U . . .
H29 H -0.2288 0.3975 0.5734 0.019 Uiso 1 1 calc R . . . .
C32 C 0.6350(14) 0.0070(11) 0.5973(11) 0.018(2) Uani 1 1 d . U . . .
H32A H 0.7053 -0.0088 0.6584 0.021 Uiso 1 1 calc R . . . .
H32B H 0.6899 0.0373 0.5432 0.021 Uiso 1 1 calc R . . . .
C33 C 0.3315(14) 0.0068(11) 0.4948(12) 0.019(2) Uani 1 1 d . U . . .
H33A H 0.2760 -0.0226 0.5491 0.023 Uiso 1 1 calc R . . . .
H33B H 0.2622 0.0222 0.4330 0.023 Uiso 1 1 calc R . . . .
C34 C 0.4397(8) -0.0807(6) 0.4478(6) 0.0205(15) Uani 1 1 d . U . . .
H34A H 0.3869 -0.1530 0.4132 0.025 Uiso 1 1 calc R . . . .
H34B H 0.4872 -0.0538 0.3880 0.025 Uiso 1 1 calc R . . . .
C30 C 0.5299(6) 0.0945(5) 0.6462(5) 0.0137(10) Uani 1 1 d . U . . .
H30 H 0.4778 0.0612 0.7009 0.016 Uiso 1 1 calc R . . . .
C31 C 0.4147(7) 0.1163(5) 0.5537(5) 0.0130(10) Uani 1 1 d . U . . .
H31 H 0.4671 0.1440 0.4958 0.016 Uiso 1 1 calc R . . . .
C36 C -0.4797(14) 0.2438(11) 0.0107(11) 0.016(2) Uani 1 1 d . U . . .
H36 H -0.5770 0.2455 -0.0215 0.019 Uiso 1 1 calc R . . . .
C35 C -0.4237(14) 0.3359(10) 0.0886(10) 0.013(2) Uani 1 1 d . U . . .
H35 H -0.4813 0.4002 0.1093 0.015 Uiso 1 1 calc R . . . .
C37 C -0.3999(14) 0.1485(11) -0.0229(11) 0.014(2) Uani 1 1 d . U . . .
H37 H -0.4415 0.0850 -0.0761 0.017 Uiso 1 1 calc R . . . .
C42 C -0.1366(13) 0.6511(10) 0.3749(11) 0.0151(19) Uani 1 1 d . U . . .
H42A H -0.2399 0.6343 0.3811 0.018 Uiso 1 1 calc R . . . .
H42B H -0.1301 0.6815 0.3057 0.018 Uiso 1 1 calc R . . . .
C40 C 0.1700(14) 0.6499(11) 0.4673(11) 0.016(2) Uani 1 1 d . U . . .
H40A H 0.2740 0.6662 0.4626 0.019 Uiso 1 1 calc R . . . .
H40B H 0.1622 0.6162 0.5344 0.019 Uiso 1 1 calc R . . . .
C41 C 0.0877(8) 0.7604(6) 0.4800(6) 0.0169(14) Uani 1 1 d . U . . .
H41A H 0.1236 0.8111 0.5520 0.020 Uiso 1 1 calc R . . . .
H41B H 0.1064 0.7991 0.4181 0.020 Uiso 1 1 calc R . . . .
C39 C 0.1109(6) 0.5668(5) 0.3638(5) 0.0113(10) Uani 1 1 d . U . . .
H39 H 0.1202 0.6034 0.2977 0.014 Uiso 1 1 calc R . . . .
C38 C -0.0505(6) 0.5435(5) 0.3688(5) 0.0126(10) Uani 1 1 d . U . . .
H38 H -0.0600 0.5160 0.4401 0.015 Uiso 1 1 calc R . . . .
C44 C -0.0746(7) 0.7389(6) 0.4780(6) 0.0187(12) Uani 1 1 d . U . . .
H44A H -0.1249 0.8113 0.4785 0.022 Uiso 1 1 calc R . . . .
H44B H -0.0941 0.7120 0.5471 0.022 Uiso 1 1 calc R . . . .
C43 C 0.5553(8) -0.1022(6) 0.5379(6) 0.0217(13) Uani 1 1 d . U . . .
H43A H 0.5092 -0.1367 0.5937 0.026 Uiso 1 1 calc R . . . .
H43B H 0.6255 -0.1565 0.5029 0.026 Uiso 1 1 calc R . . . .


_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
Cu2 Tb2 3.394(2) . ?
Cu2 N7 1.900(11) . ?
Cu2 N6 1.924(10) . ?
Cu2 O14 1.885(10) . ?
Cu2 O15 1.888(9) . ?
Tb2 N9 2.908(11) . ?
Tb2 N10 2.861(10) . ?
Tb2 O20 2.472(9) . ?
Tb2 O14 2.359(9) . ?
Tb2 O17 2.557(10) . ?
Tb2 O16 2.549(9) . ?
Tb2 O23 2.425(8) . ?
Tb2 O22 2.439(9) . ?
Tb2 O21 2.453(8) . ?
Tb2 O15 2.331(10) . ?
Tb2 O19 2.502(9) . ?
Tb2 O18 2.516(9) . ?
Tb1 N4 2.883(11) . ?
Tb1 N5 2.900(9) . ?
Tb1 O4 2.556(9) . ?
Tb1 O3 2.549(10) . ?
Tb1 O2 2.354(9) . ?
Tb1 O7 2.491(9) . ?
Tb1 O8 2.479(8) . ?
Tb1 O5 2.500(8) . ?
Tb1 O1 2.319(9) . ?
Tb1 O9 2.476(8) . ?
Tb1 O10 2.485(8) . ?
Tb1 O6 2.485(8) . ?
Cu1 N1 1.930(11) . ?
Cu1 N2 1.886(10) . ?
Cu1 O2 1.894(10) . ?
Cu1 O1 1.893(9) . ?
N3 O5 1.264(11) . ?
N3 O11 1.224(13) . ?
N3 O6 1.293(12) . ?
N8 O19 1.252(13) . ?
N8 O24 1.220(14) . ?
N8 O18 1.268(13) . ?
N7 C1 1.270(13) . ?
N7 C38 1.509(12) . ?
N1 C2 1.291(14) . ?
N1 C30 1.469(12) . ?
N4 O7 1.249(14) . ?
N4 O8 1.281(13) . ?
N4 O12 1.219(13) . ?
N9 O20 1.283(14) . ?
N9 O21 1.267(13) . ?
N9 O25 1.206(13) . ?
N5 O9 1.286(11) . ?
N5 O10 1.248(12) . ?
N5 O13 1.218(12) . ?
N10 O23 1.243(11) . ?
N10 O22 1.305(12) . ?
N10 O26 1.210(12) . ?
N2 C24 1.284(15) . ?
N2 C31 1.490(11) . ?
N6 C16 1.285(14) . ?
N6 C39 1.467(11) . ?
O4 C8 1.356(16) . ?
O4 C10 1.477(15) . ?
O3 C7 1.404(16) . ?
O3 C26 1.447(16) . ?
O2 C6 1.305(15) . ?
O1 C4 1.325(15) . ?
O14 C5 1.345(15) . ?
O17 C9 1.384(16) . ?
O17 C21 1.426(16) . ?
O16 C11 1.415(15) . ?
O16 C14 1.404(16) . ?
O15 C13 1.347(15) . ?
C1 H1 0.9500 . ?
C1 C18 1.454(17) . ?
C2 H2 0.9500 . ?
C2 C22 1.435(17) . ?
C3 H3 0.9500 . ?
C3 C23 1.384(18) . ?
C3 C27 1.397(17) . ?
C4 C7 1.402(15) . ?
C4 C22 1.425(17) . ?
C5 C14 1.418(19) . ?
C5 C23 1.365(18) . ?
C6 C8 1.394(18) . ?
C6 C17 1.430(18) . ?
C7 C15 1.331(17) . ?
C8 C12 1.402(18) . ?
C9 C13 1.397(15) . ?
C9 C37 1.427(16) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C29 1.423(16) . ?
C13 C18 1.371(18) . ?
C14 C20 1.336(18) . ?
C15 H15 0.9500 . ?
C15 C19 1.409(18) . ?
C16 H16 0.9500 . ?
C16 C23 1.452(17) . ?
C17 C24 1.441(18) . ?
C17 C28 1.430(18) . ?
C18 C35 1.414(17) . ?
C19 H19 0.9500 . ?
C19 C25 1.365(17) . ?
C20 H20 0.9500 . ?
C20 C27 1.384(17) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C25 1.407(17) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.341(18) . ?
C29 H29 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C30 1.512(13) . ?
C32 C43 1.516(14) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.526(15) . ?
C33 C31 1.532(14) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C43 1.521(10) . ?
C30 H30 1.0000 . ?
C30 C31 1.540(8) . ?
C31 H31 1.0000 . ?
C36 H36 0.9500 . ?
C36 C35 1.369(16) . ?
C36 C37 1.382(18) . ?
C35 H35 0.9500 . ?
C37 H37 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C38 1.519(14) . ?
C42 C44 1.532(14) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.526(15) . ?
C40 C39 1.498(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C44 1.520(10) . ?
C39 H39 1.0000 . ?
C39 C38 1.528(8) . ?
C38 H38 1.0000 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?

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
N7 Cu2 Tb2 135.2(3) . . ?
N7 Cu2 N6 87.0(4) . . ?
N6 Cu2 Tb2 137.1(3) . . ?
O14 Cu2 Tb2 42.0(3) . . ?
O14 Cu2 N7 176.3(4) . . ?
O14 Cu2 N6 95.5(4) . . ?
O14 Cu2 O15 82.6(4) . . ?
O15 Cu2 Tb2 41.1(3) . . ?
O15 Cu2 N7 95.0(4) . . ?
O15 Cu2 N6 177.7(4) . . ?
N10 Tb2 N9 111.4(3) . . ?
O20 Tb2 N9 26.0(3) . . ?
O20 Tb2 N10 123.7(3) . . ?
O20 Tb2 O17 123.5(3) . . ?
O20 Tb2 O16 67.8(3) . . ?
O20 Tb2 O19 69.5(3) . . ?
O20 Tb2 O18 66.9(3) . . ?
O14 Tb2 N9 134.3(3) . . ?
O14 Tb2 N10 94.5(3) . . ?
O14 Tb2 O20 108.3(3) . . ?
O14 Tb2 O17 124.0(3) . . ?
O14 Tb2 O16 62.1(3) . . ?
O14 Tb2 O23 71.6(3) . . ?
O14 Tb2 O22 117.4(3) . . ?
O14 Tb2 O21 158.2(3) . . ?
O14 Tb2 O19 114.7(3) . . ?
O14 Tb2 O18 68.1(3) . . ?
O17 Tb2 N9 99.5(3) . . ?
O17 Tb2 N10 74.6(3) . . ?
O16 Tb2 N9 85.2(3) . . ?
O16 Tb2 N10 80.3(3) . . ?
O16 Tb2 O17 154.5(3) . . ?
O23 Tb2 N9 136.1(3) . . ?
O23 Tb2 N10 25.5(3) . . ?
O23 Tb2 O20 141.3(3) . . ?
O23 Tb2 O17 79.6(3) . . ?
O23 Tb2 O16 79.7(3) . . ?
O23 Tb2 O22 52.5(3) . . ?
O23 Tb2 O21 117.9(3) . . ?
O23 Tb2 O19 147.5(3) . . ?
O23 Tb2 O18 137.5(3) . . ?
O22 Tb2 N9 84.6(3) . . ?
O22 Tb2 N10 27.0(3) . . ?
O22 Tb2 O20 100.4(3) . . ?
O22 Tb2 O17 74.7(3) . . ?
O22 Tb2 O16 80.8(3) . . ?
O22 Tb2 O21 65.9(3) . . ?
O22 Tb2 O19 127.3(3) . . ?
O22 Tb2 O18 167.3(3) . . ?
O21 Tb2 N9 25.6(3) . . ?
O21 Tb2 N10 92.5(3) . . ?
O21 Tb2 O20 51.3(3) . . ?
O21 Tb2 O17 77.8(3) . . ?
O21 Tb2 O16 98.9(3) . . ?
O21 Tb2 O19 68.8(3) . . ?
O21 Tb2 O18 104.6(3) . . ?
O15 Tb2 N9 142.5(3) . . ?
O15 Tb2 N10 96.0(3) . . ?
O15 Tb2 O20 140.2(3) . . ?
O15 Tb2 O14 64.1(3) . . ?
O15 Tb2 O17 62.9(3) . . ?
O15 Tb2 O16 125.5(3) . . ?
O15 Tb2 O23 76.2(3) . . ?
O15 Tb2 O22 118.0(3) . . ?
O15 Tb2 O21 135.5(3) . . ?
O15 Tb2 O19 78.7(3) . . ?
O15 Tb2 O18 74.7(3) . . ?
O19 Tb2 N9 64.0(3) . . ?
O19 Tb2 N10 143.1(3) . . ?
O19 Tb2 O17 70.6(3) . . ?
O19 Tb2 O16 132.3(3) . . ?
O19 Tb2 O18 50.7(3) . . ?
O18 Tb2 N9 83.8(3) . . ?
O18 Tb2 N10 162.5(3) . . ?
O18 Tb2 O17 112.5(3) . . ?
O18 Tb2 O16 92.9(3) . . ?
N4 Tb1 N5 107.3(3) . . ?
O4 Tb1 N4 86.4(3) . . ?
O4 Tb1 N5 81.6(3) . . ?
O3 Tb1 N4 97.6(3) . . ?
O3 Tb1 N5 73.5(3) . . ?
O3 Tb1 O4 154.8(3) . . ?
O2 Tb1 N4 136.6(3) . . ?
O2 Tb1 N5 96.4(3) . . ?
O2 Tb1 O4 61.2(3) . . ?
O2 Tb1 O3 124.2(3) . . ?
O2 Tb1 O7 111.1(3) . . ?
O2 Tb1 O8 162.1(3) . . ?
O2 Tb1 O5 67.1(3) . . ?
O2 Tb1 O9 73.3(3) . . ?
O2 Tb1 O10 115.3(3) . . ?
O2 Tb1 O6 113.7(3) . . ?
O7 Tb1 N4 25.6(3) . . ?
O7 Tb1 N5 120.2(3) . . ?
O7 Tb1 O4 68.7(3) . . ?
O7 Tb1 O3 121.4(3) . . ?
O7 Tb1 O5 70.1(3) . . ?
O8 Tb1 N4 26.3(3) . . ?
O8 Tb1 N5 89.9(3) . . ?
O8 Tb1 O4 103.4(3) . . ?
O8 Tb1 O3 73.7(3) . . ?
O8 Tb1 O7 51.8(3) . . ?
O8 Tb1 O5 106.5(3) . . ?
O8 Tb1 O10 66.6(3) . . ?
O8 Tb1 O6 68.9(3) . . ?
O5 Tb1 N4 87.1(3) . . ?
O5 Tb1 N5 163.4(2) . . ?
O5 Tb1 O4 91.3(3) . . ?
O5 Tb1 O3 113.6(3) . . ?
O1 Tb1 N4 143.0(3) . . ?
O1 Tb1 N5 97.0(3) . . ?
O1 Tb1 O4 125.2(3) . . ?
O1 Tb1 O3 62.7(3) . . ?
O1 Tb1 O2 64.6(3) . . ?
O1 Tb1 O7 142.6(3) . . ?
O1 Tb1 O8 131.4(3) . . ?
O1 Tb1 O5 74.8(3) . . ?
O1 Tb1 O9 76.2(3) . . ?
O1 Tb1 O10 119.6(3) . . ?
O1 Tb1 O6 76.9(3) . . ?
O9 Tb1 N4 133.1(3) . . ?
O9 Tb1 N5 26.2(2) . . ?
O9 Tb1 O4 81.3(3) . . ?
O9 Tb1 O3 77.9(3) . . ?
O9 Tb1 O7 140.4(3) . . ?
O9 Tb1 O8 115.5(3) . . ?
O9 Tb1 O5 137.9(3) . . ?
O9 Tb1 O10 51.2(3) . . ?
O9 Tb1 O6 145.1(3) . . ?
O10 Tb1 N4 82.0(3) . . ?
O10 Tb1 N5 25.3(3) . . ?
O10 Tb1 O4 78.4(3) . . ?
O10 Tb1 O3 77.6(3) . . ?
O10 Tb1 O7 96.3(3) . . ?
O10 Tb1 O5 165.4(3) . . ?
O6 Tb1 N4 66.7(3) . . ?
O6 Tb1 N5 141.8(3) . . ?
O6 Tb1 O4 133.0(3) . . ?
O6 Tb1 O3 70.2(3) . . ?
O6 Tb1 O7 71.5(3) . . ?
O6 Tb1 O5 51.4(3) . . ?
O6 Tb1 O10 130.6(3) . . ?
N1 Cu1 Tb1 136.2(3) . . ?
N2 Cu1 Tb1 135.3(3) . . ?
N2 Cu1 N1 87.3(4) . . ?
N2 Cu1 O2 95.5(4) . . ?
N2 Cu1 O1 173.1(4) . . ?
O2 Cu1 Tb1 42.3(3) . . ?
O2 Cu1 N1 174.1(4) . . ?
O1 Cu1 Tb1 41.2(3) . . ?
O1 Cu1 N1 95.3(4) . . ?
O1 Cu1 O2 82.5(4) . . ?
O5 N3 Tb1 58.2(5) . . ?
O5 N3 O6 115.5(9) . . ?
O11 N3 Tb1 177.9(8) . . ?
O11 N3 O5 123.8(9) . . ?
O11 N3 O6 120.4(10) . . ?
O6 N3 Tb1 57.7(5) . . ?
O19 N8 Tb2 58.2(6) . . ?
O19 N8 O18 117.2(10) . . ?
O24 N8 Tb2 173.7(10) . . ?
O24 N8 O19 122.9(11) . . ?
O24 N8 O18 119.8(10) . . ?
O18 N8 Tb2 59.0(6) . . ?
C1 N7 Cu2 125.3(9) . . ?
C1 N7 C38 123.6(10) . . ?
C38 N7 Cu2 110.8(5) . . ?
C2 N1 Cu1 124.9(9) . . ?
C2 N1 C30 124.7(10) . . ?
C30 N1 Cu1 109.9(6) . . ?
O7 N4 Tb1 59.4(6) . . ?
O7 N4 O8 118.2(10) . . ?
O8 N4 Tb1 59.0(6) . . ?
O12 N4 Tb1 174.1(9) . . ?
O12 N4 O7 122.1(11) . . ?
O12 N4 O8 119.6(11) . . ?
O20 N9 Tb2 57.7(6) . . ?
O21 N9 Tb2 56.7(6) . . ?
O21 N9 O20 113.5(10) . . ?
O25 N9 Tb2 171.8(10) . . ?
O25 N9 O20 122.6(11) . . ?
O25 N9 O21 123.9(11) . . ?
O9 N5 Tb1 58.2(5) . . ?
O10 N5 Tb1 58.4(5) . . ?
O10 N5 O9 115.6(9) . . ?
O13 N5 Tb1 173.4(10) . . ?
O13 N5 O9 119.9(9) . . ?
O13 N5 O10 124.4(10) . . ?
O23 N10 Tb2 57.2(5) . . ?
O23 N10 O22 115.2(9) . . ?
O22 N10 Tb2 58.2(5) . . ?
O26 N10 Tb2 170.8(10) . . ?
O26 N10 O23 124.2(10) . . ?
O26 N10 O22 120.3(10) . . ?
C24 N2 Cu1 126.2(9) . . ?
C24 N2 C31 122.6(9) . . ?
C31 N2 Cu1 111.3(6) . . ?
C16 N6 Cu2 124.6(9) . . ?
C16 N6 C39 123.9(9) . . ?
C39 N6 Cu2 111.3(6) . . ?
C8 O4 Tb1 119.7(8) . . ?
C8 O4 C10 115.6(10) . . ?
C10 O4 Tb1 123.6(7) . . ?
C7 O3 Tb1 119.3(7) . . ?
C7 O3 C26 115.1(10) . . ?
C26 O3 Tb1 125.4(8) . . ?
Cu1 O2 Tb1 104.9(4) . . ?
C6 O2 Tb1 127.2(8) . . ?
C6 O2 Cu1 126.0(8) . . ?
N4 O7 Tb1 95.0(7) . . ?
N4 O8 Tb1 94.7(7) . . ?
N3 O5 Tb1 96.4(6) . . ?
Cu1 O1 Tb1 106.3(4) . . ?
C4 O1 Tb1 126.8(7) . . ?
C4 O1 Cu1 126.9(8) . . ?
N5 O9 Tb1 95.6(6) . . ?
N5 O10 Tb1 96.3(6) . . ?
N3 O6 Tb1 96.3(6) . . ?
N9 O20 Tb2 96.3(7) . . ?
Cu2 O14 Tb2 105.7(4) . . ?
C5 O14 Cu2 125.3(8) . . ?
C5 O14 Tb2 127.8(8) . . ?
C9 O17 Tb2 116.7(7) . . ?
C9 O17 C21 118.0(10) . . ?
C21 O17 Tb2 123.8(8) . . ?
C11 O16 Tb2 121.2(7) . . ?
C14 O16 Tb2 119.6(8) . . ?
C14 O16 C11 118.3(10) . . ?
N10 O23 Tb2 97.3(6) . . ?
N10 O22 Tb2 94.8(6) . . ?
N9 O21 Tb2 97.7(7) . . ?
Cu2 O15 Tb2 106.7(4) . . ?
C13 O15 Cu2 124.6(8) . . ?
C13 O15 Tb2 128.7(7) . . ?
N8 O19 Tb2 96.6(7) . . ?
N8 O18 Tb2 95.5(7) . . ?
N7 C1 H1 116.9 . . ?
N7 C1 C18 126.3(12) . . ?
C18 C1 H1 116.9 . . ?
N1 C2 H2 117.4 . . ?
N1 C2 C22 125.1(12) . . ?
C22 C2 H2 117.4 . . ?
C23 C3 H3 119.8 . . ?
C23 C3 C27 120.4(12) . . ?
C27 C3 H3 119.8 . . ?
O1 C4 C7 119.1(11) . . ?
O1 C4 C22 122.6(11) . . ?
C7 C4 C22 118.3(11) . . ?
O14 C5 C14 115.4(12) . . ?
O14 C5 C23 124.9(12) . . ?
C23 C5 C14 119.7(12) . . ?
O2 C6 C8 116.6(12) . . ?
O2 C6 C17 124.2(12) . . ?
C8 C6 C17 119.2(11) . . ?
C4 C7 O3 110.2(10) . . ?
C15 C7 O3 126.7(11) . . ?
C15 C7 C4 122.9(12) . . ?
O4 C8 C6 112.9(11) . . ?
O4 C8 C12 125.8(12) . . ?
C6 C8 C12 121.3(12) . . ?
O17 C9 C13 116.8(10) . . ?
O17 C9 C37 123.8(10) . . ?
C13 C9 C37 119.4(11) . . ?
O4 C10 H10A 109.5 . . ?
O4 C10 H10B 109.5 . . ?
O4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O16 C11 H11A 109.5 . . ?
O16 C11 H11B 109.5 . . ?
O16 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12 120.6 . . ?
C8 C12 C29 118.8(12) . . ?
C29 C12 H12 120.6 . . ?
O15 C13 C9 113.4(10) . . ?
O15 C13 C18 125.4(11) . . ?
C18 C13 C9 121.3(12) . . ?
O16 C14 C5 112.7(11) . . ?
C20 C14 O16 125.5(12) . . ?
C20 C14 C5 121.8(13) . . ?
C7 C15 H15 120.1 . . ?
C7 C15 C19 119.8(12) . . ?
C19 C15 H15 120.1 . . ?
N6 C16 H16 117.3 . . ?
N6 C16 C23 125.4(12) . . ?
C23 C16 H16 117.3 . . ?
C6 C17 C24 122.9(12) . . ?
C6 C17 C28 118.1(11) . . ?
C28 C17 C24 118.8(12) . . ?
C13 C18 C1 122.3(12) . . ?
C13 C18 C35 119.2(11) . . ?
C35 C18 C1 118.5(11) . . ?
C15 C19 H19 120.4 . . ?
C25 C19 C15 119.2(12) . . ?
C25 C19 H19 120.4 . . ?
C14 C20 H20 120.6 . . ?
C14 C20 C27 118.8(12) . . ?
C27 C20 H20 120.6 . . ?
O17 C21 H21A 109.5 . . ?
O17 C21 H21B 109.5 . . ?
O17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C22 C2 124.9(12) . . ?
C25 C22 C2 117.7(12) . . ?
C25 C22 C4 117.4(11) . . ?
C3 C23 C16 117.1(12) . . ?
C5 C23 C3 118.8(12) . . ?
C5 C23 C16 124.1(12) . . ?
N2 C24 C17 124.9(12) . . ?
N2 C24 H24 117.5 . . ?
C17 C24 H24 117.5 . . ?
C19 C25 C22 122.3(12) . . ?
C19 C25 H25 118.8 . . ?
C22 C25 H25 118.8 . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C3 C27 H27 119.8 . . ?
C20 C27 C3 120.4(12) . . ?
C20 C27 H27 119.8 . . ?
C17 C28 H28 119.1 . . ?
C29 C28 C17 121.7(12) . . ?
C29 C28 H28 119.1 . . ?
C12 C29 H29 119.6 . . ?
C28 C29 C12 120.7(12) . . ?
C28 C29 H29 119.6 . . ?
H32A C32 H32B 108.1 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 C43 110.8(9) . . ?
C43 C32 H32A 109.5 . . ?
C43 C32 H32B 109.5 . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
C34 C33 C31 108.8(9) . . ?
C31 C33 H33A 109.9 . . ?
C31 C33 H33B 109.9 . . ?
C33 C34 H34A 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.9 . . ?
C43 C34 C33 112.4(8) . . ?
C43 C34 H34A 109.1 . . ?
C43 C34 H34B 109.1 . . ?
N1 C30 C32 117.4(7) . . ?
N1 C30 H30 107.0 . . ?
N1 C30 C31 107.3(6) . . ?
C32 C30 H30 107.0 . . ?
C32 C30 C31 110.6(7) . . ?
C31 C30 H30 107.0 . . ?
N2 C31 C33 116.5(7) . . ?
N2 C31 C30 106.5(6) . . ?
N2 C31 H31 107.3 . . ?
C33 C31 C30 111.5(7) . . ?
C33 C31 H31 107.3 . . ?
C30 C31 H31 107.3 . . ?
C35 C36 H36 118.8 . . ?
C35 C36 C37 122.4(12) . . ?
C37 C36 H36 118.8 . . ?
C18 C35 H35 120.1 . . ?
C36 C35 C18 119.7(12) . . ?
C36 C35 H35 120.1 . . ?
C9 C37 H37 121.0 . . ?
C36 C37 C9 117.9(12) . . ?
C36 C37 H37 121.0 . . ?
H42A C42 H42B 108.3 . . ?
C38 C42 H42A 109.9 . . ?
C38 C42 H42B 109.9 . . ?
C38 C42 C44 108.9(8) . . ?
C44 C42 H42A 109.9 . . ?
C44 C42 H42B 109.9 . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
C39 C40 C41 111.1(9) . . ?
C40 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C44 C41 C40 111.5(7) . . ?
C44 C41 H41A 109.3 . . ?
C44 C41 H41B 109.3 . . ?
N6 C39 C40 116.4(7) . . ?
N6 C39 H39 107.5 . . ?
N6 C39 C38 107.9(6) . . ?
C40 C39 H39 107.5 . . ?
C40 C39 C38 109.8(7) . . ?
C38 C39 H39 107.5 . . ?
N7 C38 C42 116.8(7) . . ?
N7 C38 C39 106.9(6) . . ?
N7 C38 H38 107.1 . . ?
C42 C38 C39 111.5(6) . . ?
C42 C38 H38 107.1 . . ?
C39 C38 H38 107.1 . . ?
C42 C44 H44A 109.0 . . ?
C42 C44 H44B 109.0 . . ?
C41 C44 C42 112.8(7) . . ?
C41 C44 H44A 109.0 . . ?
C41 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C32 C43 C34 111.2(7) . . ?
C32 C43 H43A 109.4 . . ?
C32 C43 H43B 109.4 . . ?
C34 C43 H43A 109.4 . . ?
C34 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?

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
Cu2 N7 C1 C18 -0.6(19) . . . . ?
Cu2 N7 C38 C42 160.0(7) . . . . ?
Cu2 N7 C38 C39 34.4(8) . . . . ?
Cu2 N6 C16 C23 0.3(18) . . . . ?
Cu2 N6 C39 C40 157.3(7) . . . . ?
Cu2 N6 C39 C38 33.4(8) . . . . ?
Cu2 O14 C5 C14 178.4(9) . . . . ?
Cu2 O14 C5 C23 -2.6(19) . . . . ?
Cu2 O15 C13 C9 169.9(9) . . . . ?
Cu2 O15 C13 C18 -10.0(19) . . . . ?
Tb2 Cu2 O14 C5 -168.5(13) . . . . ?
Tb2 Cu2 O15 C13 -179.5(12) . . . . ?
Tb2 O14 C5 C14 12.5(17) . . . . ?
Tb2 O14 C5 C23 -168.5(10) . . . . ?
Tb2 O17 C9 C13 10.8(15) . . . . ?
Tb2 O17 C9 C37 -167.0(10) . . . . ?
Tb2 O16 C14 C5 -12.3(14) . . . . ?
Tb2 O16 C14 C20 170.0(10) . . . . ?
Tb2 O15 C13 C9 -9.4(16) . . . . ?
Tb2 O15 C13 C18 170.6(10) . . . . ?
Tb1 Cu1 N2 C24 -22.1(13) . . . . ?
Tb1 Cu1 N2 C31 156.5(4) . . . . ?
Tb1 Cu1 O2 C6 165.2(12) . . . . ?
Tb1 Cu1 O1 C4 -179.5(13) . . . . ?
Tb1 O4 C8 C6 9.6(14) . . . . ?
Tb1 O4 C8 C12 -168.8(10) . . . . ?
Tb1 O3 C7 C4 -12.8(14) . . . . ?
Tb1 O3 C7 C15 170.5(10) . . . . ?
Tb1 O2 C6 C8 -15.2(17) . . . . ?
Tb1 O2 C6 C17 164.5(10) . . . . ?
Tb1 O1 C4 C7 7.3(17) . . . . ?
Tb1 O1 C4 C22 -171.8(10) . . . . ?
Cu1 N1 C2 C22 1.7(19) . . . . ?
Cu1 N1 C30 C32 161.0(7) . . . . ?
Cu1 N1 C30 C31 35.8(8) . . . . ?
Cu1 N2 C24 C17 5(2) . . . . ?
Cu1 N2 C31 C33 159.6(8) . . . . ?
Cu1 N2 C31 C30 34.5(7) . . . . ?
Cu1 O2 C6 C8 -177.2(9) . . . . ?
Cu1 O2 C6 C17 2.5(18) . . . . ?
Cu1 O1 C4 C7 -173.3(9) . . . . ?
Cu1 O1 C4 C22 7.7(19) . . . . ?
N7 Cu2 O15 Tb2 -169.1(5) . . . . ?
N7 Cu2 O15 C13 11.5(10) . . . . ?
N7 C1 C18 C13 6(2) . . . . ?
N7 C1 C18 C35 -176.8(12) . . . . ?
N1 Cu1 N2 C24 169.0(11) . . . . ?
N1 Cu1 N2 C31 -12.5(7) . . . . ?
N1 Cu1 O1 Tb1 174.9(5) . . . . ?
N1 Cu1 O1 C4 -4.6(11) . . . . ?
N1 C2 C22 C4 1(2) . . . . ?
N1 C2 C22 C25 177.3(12) . . . . ?
N1 C30 C31 N2 -45.0(8) . . . . ?
N1 C30 C31 C33 -173.1(8) . . . . ?
N2 Cu1 O2 Tb1 -163.0(4) . . . . ?
N2 Cu1 O2 C6 2.2(10) . . . . ?
N6 Cu2 O14 Tb2 173.1(4) . . . . ?
N6 Cu2 O14 C5 4.5(11) . . . . ?
N6 C16 C23 C3 -179.2(12) . . . . ?
N6 C16 C23 C5 3(2) . . . . ?
N6 C39 C38 N7 -43.1(8) . . . . ?
N6 C39 C38 C42 -171.8(8) . . . . ?
O4 C8 C12 C29 179.2(13) . . . . ?
O3 C7 C15 C19 177.4(13) . . . . ?
O2 Cu1 N2 C24 -5.8(11) . . . . ?
O2 Cu1 N2 C31 172.7(6) . . . . ?
O2 Cu1 O1 Tb1 -10.6(4) . . . . ?
O2 Cu1 O1 C4 169.9(11) . . . . ?
O2 C6 C8 O4 2.1(17) . . . . ?
O2 C6 C8 C12 -179.3(11) . . . . ?
O2 C6 C17 C24 -5(2) . . . . ?
O2 C6 C17 C28 177.9(12) . . . . ?
O7 N4 O8 Tb1 4.7(11) . . . . ?
O8 N4 O7 Tb1 -4.6(11) . . . . ?
O5 N3 O6 Tb1 -6.5(10) . . . . ?
O1 Cu1 O2 Tb1 10.4(4) . . . . ?
O1 Cu1 O2 C6 175.6(10) . . . . ?
O1 C4 C7 O3 4.5(17) . . . . ?
O1 C4 C7 C15 -178.6(12) . . . . ?
O1 C4 C22 C2 -6(2) . . . . ?
O1 C4 C22 C25 177.8(12) . . . . ?
O9 N5 O10 Tb1 -11.1(10) . . . . ?
O12 N4 O7 Tb1 173.4(11) . . . . ?
O12 N4 O8 Tb1 -173.4(11) . . . . ?
O10 N5 O9 Tb1 11.2(10) . . . . ?
O11 N3 O5 Tb1 -179.1(11) . . . . ?
O11 N3 O6 Tb1 178.9(10) . . . . ?
O6 N3 O5 Tb1 6.4(10) . . . . ?
O20 N9 O21 Tb2 -10.5(11) . . . . ?
O14 Cu2 O15 Tb2 8.2(4) . . . . ?
O14 Cu2 O15 C13 -171.3(10) . . . . ?
O14 C5 C14 O16 1.2(17) . . . . ?
O14 C5 C14 C20 179.0(12) . . . . ?
O14 C5 C23 C3 -179.5(12) . . . . ?
O14 C5 C23 C16 -2(2) . . . . ?
O17 C9 C13 O15 -2.3(17) . . . . ?
O17 C9 C13 C18 177.7(13) . . . . ?
O17 C9 C37 C36 -178.7(13) . . . . ?
O16 C14 C20 C27 178.0(13) . . . . ?
O23 N10 O22 Tb2 4.5(10) . . . . ?
O22 N10 O23 Tb2 -4.6(10) . . . . ?
O21 N9 O20 Tb2 10.4(11) . . . . ?
O15 Cu2 O14 Tb2 -8.0(4) . . . . ?
O15 Cu2 O14 C5 -176.6(11) . . . . ?
O15 C13 C18 C1 0(2) . . . . ?
O15 C13 C18 C35 -177.4(12) . . . . ?
O19 N8 O18 Tb2 -2.4(11) . . . . ?
O24 N8 O19 Tb2 -172.7(12) . . . . ?
O24 N8 O18 Tb2 172.9(11) . . . . ?
O18 N8 O19 Tb2 2.5(11) . . . . ?
O25 N9 O20 Tb2 -170.3(12) . . . . ?
O25 N9 O21 Tb2 170.2(12) . . . . ?
O26 N10 O23 Tb2 169.0(12) . . . . ?
O26 N10 O22 Tb2 -169.4(12) . . . . ?
C1 N7 C38 C42 -25.9(14) . . . . ?
C1 N7 C38 C39 -151.5(10) . . . . ?
C1 C18 C35 C36 -177.7(13) . . . . ?
C2 N1 C30 C32 -26.5(15) . . . . ?
C2 N1 C30 C31 -151.7(11) . . . . ?
C2 C22 C25 C19 -176.4(13) . . . . ?
C4 C7 C15 C19 1(2) . . . . ?
C4 C22 C25 C19 1(2) . . . . ?
C5 C14 C20 C27 0(2) . . . . ?
C6 C8 C12 C29 1(2) . . . . ?
C6 C17 C24 N2 1(2) . . . . ?
C6 C17 C28 C29 2(2) . . . . ?
C7 C4 C22 C2 175.4(13) . . . . ?
C7 C4 C22 C25 -1.3(19) . . . . ?
C7 C15 C19 C25 -2(2) . . . . ?
C8 C6 C17 C24 174.5(14) . . . . ?
C8 C6 C17 C28 -2.4(19) . . . . ?
C8 C12 C29 C28 -1(2) . . . . ?
C9 C13 C18 C1 -179.8(13) . . . . ?
C9 C13 C18 C35 3(2) . . . . ?
C10 O4 C8 C6 177.9(12) . . . . ?
C10 O4 C8 C12 -0.5(18) . . . . ?
C11 O16 C14 C5 178.4(12) . . . . ?
C11 O16 C14 C20 0.6(19) . . . . ?
C13 C9 C37 C36 3.6(19) . . . . ?
C13 C18 C35 C36 0(2) . . . . ?
C14 C5 C23 C3 -1(2) . . . . ?
C14 C5 C23 C16 176.9(13) . . . . ?
C14 C20 C27 C3 0(2) . . . . ?
C15 C19 C25 C22 1(2) . . . . ?
C16 N6 C39 C40 -28.2(14) . . . . ?
C16 N6 C39 C38 -152.1(10) . . . . ?
C17 C6 C8 O4 -177.6(12) . . . . ?
C17 C6 C8 C12 1(2) . . . . ?
C17 C28 C29 C12 0(2) . . . . ?
C21 O17 C9 C13 177.7(12) . . . . ?
C21 O17 C9 C37 -0.2(18) . . . . ?
C22 C4 C7 O3 -176.4(12) . . . . ?
C22 C4 C7 C15 0(2) . . . . ?
C23 C3 C27 C20 0(2) . . . . ?
C23 C5 C14 O16 -177.9(12) . . . . ?
C23 C5 C14 C20 0(2) . . . . ?
C24 N2 C31 C33 -21.8(14) . . . . ?
C24 N2 C31 C30 -146.9(10) . . . . ?
C24 C17 C28 C29 -174.9(14) . . . . ?
C26 O3 C7 C4 171.9(12) . . . . ?
C26 O3 C7 C15 -4.8(18) . . . . ?
C27 C3 C23 C5 1(2) . . . . ?
C27 C3 C23 C16 -176.9(13) . . . . ?
O13 N5 O9 Tb1 -172.6(11) . . . . ?
O13 N5 O10 Tb1 172.9(12) . . . . ?
C28 C17 C24 N2 178.2(12) . . . . ?
C32 C30 C31 N2 -174.3(8) . . . . ?
C32 C30 C31 C33 57.6(9) . . . . ?
C33 C34 C43 C32 -56.3(10) . . . . ?
C34 C33 C31 N2 -178.9(8) . . . . ?
C34 C33 C31 C30 -56.3(11) . . . . ?
C30 N1 C2 C22 -169.6(11) . . . . ?
C30 C32 C43 C34 55.8(11) . . . . ?
C31 N2 C24 C17 -173.5(11) . . . . ?
C31 C33 C34 C43 55.8(11) . . . . ?
C35 C36 C37 C9 -1(2) . . . . ?
C37 C9 C13 O15 175.6(11) . . . . ?
C37 C9 C13 C18 -4(2) . . . . ?
C37 C36 C35 C18 -1(2) . . . . ?
C40 C41 C44 C42 -52.9(10) . . . . ?
C40 C39 C38 N7 -171.0(8) . . . . ?
C40 C39 C38 C42 60.3(9) . . . . ?
C41 C40 C39 N6 179.4(8) . . . . ?
C41 C40 C39 C38 -57.6(10) . . . . ?
C39 N6 C16 C23 -173.4(10) . . . . ?
C39 C40 C41 C44 54.5(11) . . . . ?
C38 N7 C1 C18 -173.9(11) . . . . ?
C38 C42 C44 C41 53.9(10) . . . . ?
C44 C42 C38 N7 179.4(8) . . . . ?
C44 C42 C38 C39 -57.3(10) . . . . ?
C43 C32 C30 N1 -179.9(8) . . . . ?
C43 C32 C30 C31 -56.4(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1046379'
_audit_update_record             
;
2015-04-21 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_audit_creation_date             2015-04-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H24 Cu Dy N5 O13'
_chemical_formula_sum            'C22 H24 Cu Dy N5 O13'
_chemical_formula_weight         792.50
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.2947(2)
_cell_length_b                   12.0714(3)
_cell_length_c                   12.1819(3)
_cell_angle_alpha                101.5640(10)
_cell_angle_beta                 95.7150(10)
_cell_angle_gamma                90.5080(10)
_cell_volume                     1331.83(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.930
_exptl_absorpt_coefficient_mu    3.659
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            reddish-brown
_exptl_crystal_colour_primary    reddish-brown
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            43323
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.174
_diffrn_reflns_theta_min         3.183
_diffrn_ambient_temperature      138.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.972
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                11068
_reflns_number_total             11647
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.351
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Flack x determined using 5287 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.031(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         11647
_refine_ls_number_restraints     364
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0189
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0064P)²+1.9530P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0426
_refine_ls_wR_factor_ref         0.0440
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Ternary CH refined with riding coordinates:
 C14(H14), C9(H9), C31(H31), C36(H36)
3.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C35(H35A,H35B), C34(H34A,H34B), C10(H10A,
 H10B), C32(H32A,H32B), C11(H11A,H11B), C33(H33A,H33B)
3.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C39(H39), C17(H17), C8(H8), C37(H37), C30(H30), C19(H19), C25(H25),
 C3(H3), C15(H15), C41(H41), C40(H40), C26(H26), C18(H18), C4(H4), C5(H5)
3.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C44(H44A,H44B,H44C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Dy1 Dy 0.56618(2) 1.03238(2) 1.05872(2) 0.01374(9) Uani 1 1 d . U . . .
Dy2 Dy 0.22121(2) 0.50146(2) 0.34862(2) 0.01500(10) Uani 1 1 d . U . . .
Cu1 Cu 0.58876(14) 0.75594(11) 0.94020(11) 0.0138(3) Uani 1 1 d . U . . .
Cu2 Cu 0.20195(15) 0.77846(12) 0.46949(12) 0.0169(3) Uani 1 1 d . U . . .
O1 O 0.8016(9) 1.0414(6) 1.1879(6) 0.0185(8) Uani 1 1 d . U . . .
O2 O 0.7054(9) 0.8726(7) 1.0361(7) 0.0221(8) Uani 1 1 d . U . . .
O3 O 0.4428(9) 0.8642(7) 0.9651(7) 0.0222(7) Uani 1 1 d . U . . .
O4 O 0.2915(8) 1.0344(6) 1.0178(6) 0.0164(8) Uani 1 1 d . U . . .
O5 O 0.4982(9) 0.9326(7) 1.2031(7) 0.0266(9) Uani 1 1 d . U . . .
O6 O 0.4909(9) 1.1129(7) 1.2445(6) 0.0248(9) Uani 1 1 d . U . . .
O7 O 0.4663(14) 1.0159(11) 1.3744(9) 0.059(3) Uani 1 1 d . U . . .
O8 O 0.4911(9) 1.1888(7) 0.9648(7) 0.0204(9) Uani 1 1 d . U . . .
O9 O 0.5742(11) 1.3620(7) 1.0224(8) 0.0331(19) Uani 1 1 d . U . . .
O10 O 0.6295(9) 1.2351(6) 1.1215(6) 0.0214(9) Uani 1 1 d . U . . .
O11 O 0.5994(9) 0.9843(7) 0.8550(6) 0.0245(9) Uani 1 1 d . U . . .
O12 O 0.7706(8) 1.0873(7) 0.9621(6) 0.0216(9) Uani 1 1 d . U . . .
O13 O 0.7794(10) 1.0480(8) 0.7798(7) 0.0321(15) Uani 1 1 d . U . . .
O14 O 0.4944(9) 0.4963(6) 0.3903(7) 0.0222(9) Uani 1 1 d . U . . .
O15 O 0.3451(9) 0.6693(7) 0.4454(7) 0.0217(7) Uani 1 1 d . U . . .
O17 O -0.0134(9) 0.4958(7) 0.2209(7) 0.0214(8) Uani 1 1 d . U . . .
O18 O 0.2832(9) 0.4216(7) 0.1592(7) 0.0255(9) Uani 1 1 d . U . . .
O19 O 0.2974(9) 0.6037(7) 0.2093(7) 0.0245(9) Uani 1 1 d . U . . .
O20 O 0.3233(17) 0.5256(10) 0.0371(9) 0.065(4) Uani 1 1 d . U . . .
O21 O 0.0166(9) 0.4421(7) 0.4431(7) 0.0232(8) Uani 1 1 d . U . . .
O22 O 0.0089(12) 0.4729(10) 0.6245(8) 0.050(2) Uani 1 1 d . U . . .
O23 O 0.1833(10) 0.5454(7) 0.5535(6) 0.0259(9) Uani 1 1 d . U . . .
O24 O 0.1682(9) 0.2976(6) 0.2870(6) 0.0221(8) Uani 1 1 d . U . . .
O25 O 0.2966(9) 0.3450(7) 0.4452(7) 0.0211(9) Uani 1 1 d . U . . .
O26 O 0.2081(10) 0.1735(7) 0.3923(8) 0.0306(18) Uani 1 1 d . U . . .
N1 N 0.7384(9) 0.6465(8) 0.9287(8) 0.0191(11) Uani 1 1 d . U . . .
N2 N 0.4724(9) 0.6479(7) 0.8329(7) 0.0177(11) Uani 1 1 d . U . . .
N3 N 0.4859(11) 1.0183(10) 1.2766(9) 0.0288(13) Uani 1 1 d . U . . .
N4 N 0.5636(10) 1.2656(7) 1.0354(7) 0.0155(10) Uani 1 1 d . U . . .
N5 N 0.7156(10) 1.0410(8) 0.8614(7) 0.0203(12) Uani 1 1 d . U . . .
N6 N 0.3286(9) 0.8924(7) 0.5654(7) 0.0184(12) Uani 1 1 d . U . . .
N7 N 0.0504(9) 0.8830(7) 0.4942(7) 0.0183(11) Uani 1 1 d . U . . .
N8 N 0.3053(12) 0.5157(9) 0.1303(9) 0.0278(12) Uani 1 1 d . U . . .
N9 N 0.0657(11) 0.4864(9) 0.5420(8) 0.0258(12) Uani 1 1 d . U . . .
N10 N 0.2234(11) 0.2686(8) 0.3753(8) 0.0203(10) Uani 1 1 d . U . . .
C27 C 0.6861(12) 0.7774(9) 0.6107(9) 0.0181(16) Uani 1 1 d . U . . .
H27 H 0.7283 0.8428 0.6605 0.022 Uiso 1 1 calc R . . . .
C14 C 0.5618(6) 0.5549(4) 0.7786(4) 0.0193(8) Uani 1 1 d . U . . .
H14 H 0.6123 0.5835 0.7206 0.023 Uiso 1 1 calc R . . . .
C9 C 0.6776(5) 0.5342(4) 0.8702(5) 0.0179(8) Uani 1 1 d . U . . .
H9 H 0.6278 0.5011 0.9258 0.021 Uiso 1 1 calc R . . . .
C31 C 0.2588(6) 1.0033(4) 0.5857(4) 0.0175(8) Uani 1 1 d . U . . .
H31 H 0.2671 1.0381 0.5186 0.021 Uiso 1 1 calc R . . . .
C20 C 0.2182(11) 0.9442(9) 0.9451(8) 0.0148(15) Uani 1 1 d . U . . .
C29 C 0.4815(10) 0.6785(8) 0.4926(8) 0.0142(14) Uani 1 1 d . U . . .
O16 O 0.0849(8) 0.6627(6) 0.3729(7) 0.0175(6) Uani 1 1 d . U . . .
C6 C 0.9218(11) 0.7664(9) 1.0550(9) 0.0166(14) Uani 1 1 d . U . . .
C12 C 0.5873(8) 0.3584(6) 0.6723(6) 0.0306(14) Uani 1 1 d . U . . .
H12A H 0.5345 0.2860 0.6387 0.037 Uiso 1 1 calc R . . . .
H12B H 0.6329 0.3847 0.6117 0.037 Uiso 1 1 calc R . . . .
C7 C 0.8388(11) 0.8638(8) 1.0832(8) 0.0153(14) Uani 1 1 d . U . . .
C39 C -0.2754(11) 0.7708(9) 0.3091(9) 0.0184(15) Uani 1 1 d . U . . .
H39 H -0.3326 0.8350 0.3296 0.022 Uiso 1 1 calc R . . . .
C17 C 0.1034(12) 0.7507(9) 0.8004(9) 0.0198(16) Uani 1 1 d . U . . .
H17 H 0.0627 0.6845 0.7508 0.024 Uiso 1 1 calc R . . . .
C38 C -0.1321(11) 0.7706(9) 0.3599(9) 0.0156(14) Uani 1 1 d . U . . .
C8 C 0.8686(10) 0.6641(8) 0.9800(8) 0.0165(12) Uani 1 1 d . U . . .
H8 H 0.9339 0.6040 0.9667 0.020 Uiso 1 1 calc R . . . .
C37 C -0.0773(10) 0.8697(8) 0.4460(8) 0.0177(13) Uani 1 1 d . U . . .
H37 H -0.1430 0.9281 0.4670 0.021 Uiso 1 1 calc R . . . .
C30 C 0.4620(10) 0.8795(8) 0.5980(9) 0.0162(13) Uani 1 1 d . U . . .
H30 H 0.5127 0.9422 0.6463 0.019 Uiso 1 1 calc R . . . .
C13 C 0.4791(11) 0.4462(9) 0.7198(10) 0.0240(17) Uani 1 1 d . U . . .
H13A H 0.4095 0.4614 0.6580 0.029 Uiso 1 1 calc R . . . .
H13B H 0.4242 0.4168 0.7741 0.029 Uiso 1 1 calc R . . . .
C21 C 0.3096(11) 0.8507(8) 0.9171(9) 0.0145(15) Uani 1 1 d . U . . .
C2 C 0.8989(11) 0.9548(9) 1.1645(8) 0.0158(14) Uani 1 1 d . U . . .
C35 C 0.0117(10) 1.0851(8) 0.5960(9) 0.0178(14) Uani 1 1 d . U . . .
H35A H -0.0914 1.0683 0.6017 0.021 Uiso 1 1 calc R . . . .
H35B H 0.0184 1.1146 0.5264 0.021 Uiso 1 1 calc R . . . .
C16 C 0.2518(11) 0.7537(9) 0.8430(9) 0.0160(15) Uani 1 1 d . U . . .
C19 C 0.0760(12) 0.9412(9) 0.9016(9) 0.0190(16) Uani 1 1 d . U . . .
H19 H 0.0176 1.0051 0.9197 0.023 Uiso 1 1 calc R . . . .
C24 C 0.5668(11) 0.5855(8) 0.4642(9) 0.0140(14) Uani 1 1 d . U . . .
C34 C 0.0745(6) 1.1746(5) 0.7004(5) 0.0248(10) Uani 1 1 d . U . . .
H34A H 0.0241 1.2465 0.7004 0.030 Uiso 1 1 calc R . . . .
H34B H 0.0555 1.1483 0.7697 0.030 Uiso 1 1 calc R . . . .
C25 C 0.7096(11) 0.5868(9) 0.5072(9) 0.0158(15) Uani 1 1 d . U . . .
H25 H 0.7673 0.5230 0.4862 0.019 Uiso 1 1 calc R . . . .
C3 C 1.0372(12) 0.9561(9) 1.2138(9) 0.0200(16) Uani 1 1 d . U . . .
H3 H 1.0756 1.0200 1.2681 0.024 Uiso 1 1 calc R . . . .
C23 C 0.5736(13) 0.3965(9) 0.3512(10) 0.0221(18) Uani 1 1 d . U . . .
H23A H 0.5987 0.3579 0.4138 0.033 Uiso 1 1 calc GR . . . .
H23B H 0.6623 0.4181 0.3225 0.033 Uiso 1 1 calc GR . . . .
H23C H 0.5138 0.3455 0.2909 0.033 Uiso 1 1 calc GR . . . .
C15 C 0.3377(10) 0.6559(8) 0.8037(9) 0.0183(15) Uani 1 1 d . U . . .
H15 H 0.2899 0.5935 0.7526 0.022 Uiso 1 1 calc R . . . .
C41 C -0.2517(11) 0.5837(9) 0.1987(9) 0.0182(15) Uani 1 1 d . U . . .
H41 H -0.2927 0.5203 0.1450 0.022 Uiso 1 1 calc R . . . .
C10 C 0.7841(12) 0.4464(9) 0.8184(10) 0.0267(18) Uani 1 1 d . U . . .
H10A H 0.8353 0.4767 0.7628 0.032 Uiso 1 1 calc R . . . .
H10B H 0.8570 0.4316 0.8783 0.032 Uiso 1 1 calc R . . . .
C36 C 0.0976(5) 0.9787(4) 0.5917(4) 0.0167(8) Uani 1 1 d . U . . .
H36 H 0.0884 0.9513 0.6630 0.020 Uiso 1 1 calc R . . . .
C40 C -0.3332(12) 0.6794(9) 0.2302(9) 0.0213(17) Uani 1 1 d . U . . .
H40 H -0.4297 0.6813 0.1968 0.026 Uiso 1 1 calc R . . . .
C26 C 0.7687(12) 0.6836(9) 0.5822(9) 0.0187(15) Uani 1 1 d . U . . .
H26 H 0.8665 0.6846 0.6137 0.022 Uiso 1 1 calc R . . . .
C18 C 0.0186(12) 0.8413(9) 0.8294(9) 0.0209(16) Uani 1 1 d . U . . .
H18 H -0.0806 0.8370 0.8005 0.025 Uiso 1 1 calc R . . . .
C42 C -0.1091(11) 0.5824(9) 0.2471(8) 0.0159(15) Uani 1 1 d . U . . .
C4 C 1.1217(12) 0.8617(9) 1.1830(9) 0.0227(17) Uani 1 1 d . U . . .
H4 H 1.2190 0.8620 1.2156 0.027 Uiso 1 1 calc R . . . .
C22 C 0.2082(12) 1.1349(9) 1.0477(10) 0.0202(17) Uani 1 1 d . U . . .
H22A H 0.2695 1.1940 1.0983 0.030 Uiso 1 1 calc GR . . . .
H22B H 0.1255 1.1169 1.0856 0.030 Uiso 1 1 calc GR . . . .
H22C H 0.1734 1.1618 0.9793 0.030 Uiso 1 1 calc GR . . . .
C44 C -0.0672(14) 0.3987(10) 0.1373(10) 0.026(2) Uani 1 1 d . U . . .
H44A H 0.0120 0.3470 0.1200 0.039 Uiso 1 1 calc GR . . . .
H44B H -0.1065 0.4232 0.0686 0.039 Uiso 1 1 calc GR . . . .
H44C H -0.1435 0.3597 0.1662 0.039 Uiso 1 1 calc GR . . . .
C1 C 0.8498(14) 1.1352(10) 1.2774(10) 0.026(2) Uani 1 1 d . U . . .
H1A H 0.9347 1.1725 1.2575 0.039 Uiso 1 1 calc GR . . . .
H1B H 0.8754 1.1077 1.3470 0.039 Uiso 1 1 calc GR . . . .
H1C H 0.7721 1.1894 1.2887 0.039 Uiso 1 1 calc GR . . . .
C5 C 1.0650(11) 0.7683(9) 1.1059(9) 0.0211(16) Uani 1 1 d . U . . .
H5 H 1.1231 0.7044 1.0868 0.025 Uiso 1 1 calc R . . . .
C32 C 0.3207(11) 1.0880(9) 0.6894(9) 0.0232(17) Uani 1 1 d . U . . .
H32A H 0.4233 1.1055 0.6828 0.028 Uiso 1 1 calc R . . . .
H32B H 0.3166 1.0547 0.7570 0.028 Uiso 1 1 calc R . . . .
C28 C 0.5410(11) 0.7776(9) 0.5673(9) 0.0152(15) Uani 1 1 d . U . . .
C11 C 0.7046(7) 0.3382(5) 0.7617(6) 0.0293(11) Uani 1 1 d . U . . .
H11A H 0.6603 0.3047 0.8187 0.035 Uiso 1 1 calc R . . . .
H11B H 0.7737 0.2837 0.7264 0.035 Uiso 1 1 calc R . . . .
C33 C 0.2359(7) 1.1962(5) 0.7025(6) 0.0244(12) Uani 1 1 d . U . . .
H33A H 0.2717 1.2469 0.7746 0.029 Uiso 1 1 calc R . . . .
H33B H 0.2534 1.2354 0.6408 0.029 Uiso 1 1 calc R . . . .
C43 C -0.0492(10) 0.6753(8) 0.3293(8) 0.0142(14) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.553(8) . ?
Dy1 O2 2.317(8) . ?
Dy1 O3 2.347(8) . ?
Dy1 O4 2.554(8) . ?
Dy1 O5 2.450(7) . ?
Dy1 O6 2.450(8) . ?
Dy1 O8 2.468(8) . ?
Dy1 O10 2.460(7) . ?
Dy1 O11 2.484(8) . ?
Dy1 O12 2.484(8) . ?
Dy2 O14 2.543(8) . ?
Dy2 O15 2.356(8) . ?
Dy2 O17 2.541(8) . ?
Dy2 O18 2.443(8) . ?
Dy2 O19 2.443(7) . ?
Dy2 O21 2.490(8) . ?
Dy2 O23 2.507(8) . ?
Dy2 O24 2.455(7) . ?
Dy2 O25 2.488(8) . ?
Dy2 N8 2.882(10) . ?
Dy2 N10 2.893(9) . ?
Dy2 O16 2.317(8) . ?
Cu1 O2 1.894(8) . ?
Cu1 O3 1.896(8) . ?
Cu1 N1 1.922(9) . ?
Cu1 N2 1.894(8) . ?
Cu2 O15 1.883(8) . ?
Cu2 N6 1.922(8) . ?
Cu2 N7 1.905(9) . ?
Cu2 O16 1.892(8) . ?
O1 C2 1.393(14) . ?
O1 C1 1.439(13) . ?
O2 C7 1.328(12) . ?
O3 C21 1.310(12) . ?
O4 C20 1.384(12) . ?
O4 C22 1.448(13) . ?
O5 N3 1.240(14) . ?
O6 N3 1.281(13) . ?
O7 N3 1.229(14) . ?
O8 N4 1.267(12) . ?
O9 N4 1.210(11) . ?
O10 N4 1.281(11) . ?
O11 N5 1.261(12) . ?
O12 N5 1.294(11) . ?
O13 N5 1.224(12) . ?
O14 C24 1.379(13) . ?
O14 C23 1.441(13) . ?
O15 C29 1.334(12) . ?
O17 C42 1.388(14) . ?
O17 C44 1.439(13) . ?
O18 N8 1.275(13) . ?
O19 N8 1.290(13) . ?
O20 N8 1.193(14) . ?
O21 N9 1.254(13) . ?
O22 N9 1.218(13) . ?
O23 N9 1.280(13) . ?
O24 N10 1.260(12) . ?
O25 N10 1.263(12) . ?
O26 N10 1.217(12) . ?
N1 C9 1.477(10) . ?
N1 C8 1.301(11) . ?
N2 C14 1.489(10) . ?
N2 C15 1.277(12) . ?
N6 C31 1.480(10) . ?
N6 C30 1.284(12) . ?
N7 C37 1.264(11) . ?
N7 C36 1.509(9) . ?
C27 H27 0.9500 . ?
C27 C26 1.379(14) . ?
C27 C28 1.398(14) . ?
C14 H14 1.0000 . ?
C14 C9 1.531(7) . ?
C14 C13 1.523(11) . ?
C9 H9 1.0000 . ?
C9 C10 1.541(11) . ?
C31 H31 1.0000 . ?
C31 C36 1.536(7) . ?
C31 C32 1.516(11) . ?
C20 C21 1.425(14) . ?
C20 C19 1.371(14) . ?
C29 C24 1.387(14) . ?
C29 C28 1.420(14) . ?
O16 C43 1.328(12) . ?
C6 C7 1.415(15) . ?
C6 C8 1.432(13) . ?
C6 C5 1.409(14) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.536(12) . ?
C12 C11 1.519(10) . ?
C7 C2 1.393(13) . ?
C39 H39 0.9500 . ?
C39 C38 1.412(13) . ?
C39 C40 1.375(14) . ?
C17 H17 0.9500 . ?
C17 C16 1.422(14) . ?
C17 C18 1.363(15) . ?
C38 C37 1.473(13) . ?
C38 C43 1.399(14) . ?
C8 H8 0.9500 . ?
C37 H37 0.9500 . ?
C30 H30 0.9500 . ?
C30 C28 1.442(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C21 C16 1.394(14) . ?
C2 C3 1.362(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.554(11) . ?
C35 C36 1.513(10) . ?
C16 C15 1.458(14) . ?
C19 H19 0.9500 . ?
C19 C18 1.408(15) . ?
C24 C25 1.377(14) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.517(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.401(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(15) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C15 H15 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.396(15) . ?
C41 C42 1.397(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.500(13) . ?
C36 H36 1.0000 . ?
C40 H40 0.9500 . ?
C26 H26 0.9500 . ?
C18 H18 0.9500 . ?
C42 C43 1.413(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C5 H5 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.521(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?

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 Dy1 O4 153.9(2) . . ?
O2 Dy1 O1 62.9(3) . . ?
O2 Dy1 O3 64.9(3) . . ?
O2 Dy1 O4 125.7(3) . . ?
O2 Dy1 O5 75.8(3) . . ?
O2 Dy1 O6 119.7(3) . . ?
O2 Dy1 O8 141.4(3) . . ?
O2 Dy1 O10 132.3(3) . . ?
O2 Dy1 O11 74.4(3) . . ?
O2 Dy1 O12 76.8(3) . . ?
O3 Dy1 O1 124.5(3) . . ?
O3 Dy1 O4 61.5(3) . . ?
O3 Dy1 O5 72.7(3) . . ?
O3 Dy1 O6 115.0(3) . . ?
O3 Dy1 O8 109.9(3) . . ?
O3 Dy1 O10 160.9(3) . . ?
O3 Dy1 O11 67.2(3) . . ?
O3 Dy1 O12 114.2(3) . . ?
O5 Dy1 O1 77.7(2) . . ?
O5 Dy1 O4 81.1(2) . . ?
O5 Dy1 O6 51.7(3) . . ?
O5 Dy1 O8 141.5(3) . . ?
O5 Dy1 O10 116.5(3) . . ?
O5 Dy1 O11 137.2(3) . . ?
O5 Dy1 O12 144.8(3) . . ?
O6 Dy1 O1 77.3(3) . . ?
O6 Dy1 O4 77.7(2) . . ?
O6 Dy1 O8 97.6(3) . . ?
O6 Dy1 O10 66.8(3) . . ?
O6 Dy1 O11 165.8(3) . . ?
O6 Dy1 O12 130.4(3) . . ?
O8 Dy1 O1 122.3(2) . . ?
O8 Dy1 O4 68.5(2) . . ?
O8 Dy1 O11 69.1(3) . . ?
O8 Dy1 O12 71.2(3) . . ?
O10 Dy1 O1 74.7(3) . . ?
O10 Dy1 O4 102.0(3) . . ?
O10 Dy1 O8 52.1(3) . . ?
O10 Dy1 O11 106.3(3) . . ?
O10 Dy1 O12 68.9(3) . . ?
O11 Dy1 O1 113.7(3) . . ?
O11 Dy1 O4 92.2(2) . . ?
O11 Dy1 O12 51.6(2) . . ?
O12 Dy1 O1 70.3(2) . . ?
O12 Dy1 O4 133.5(2) . . ?
O14 Dy2 N8 80.6(3) . . ?
O14 Dy2 N10 84.8(3) . . ?
O15 Dy2 O14 62.1(3) . . ?
O15 Dy2 O17 124.2(3) . . ?
O15 Dy2 O18 117.4(3) . . ?
O15 Dy2 O19 71.8(3) . . ?
O15 Dy2 O21 114.7(3) . . ?
O15 Dy2 O23 67.8(3) . . ?
O15 Dy2 O24 158.3(3) . . ?
O15 Dy2 O25 108.7(3) . . ?
O15 Dy2 N8 95.5(3) . . ?
O15 Dy2 N10 134.4(3) . . ?
O17 Dy2 O14 154.4(3) . . ?
O17 Dy2 N8 74.3(3) . . ?
O17 Dy2 N10 99.5(3) . . ?
O18 Dy2 O14 80.8(3) . . ?
O18 Dy2 O17 74.7(3) . . ?
O18 Dy2 O19 52.4(3) . . ?
O18 Dy2 O21 127.3(3) . . ?
O18 Dy2 O23 167.4(3) . . ?
O18 Dy2 O24 65.6(3) . . ?
O18 Dy2 O25 99.7(3) . . ?
O18 Dy2 N8 26.1(3) . . ?
O18 Dy2 N10 84.0(3) . . ?
O19 Dy2 O14 80.0(3) . . ?
O19 Dy2 O17 79.4(3) . . ?
O19 Dy2 O21 146.8(3) . . ?
O19 Dy2 O23 137.3(3) . . ?
O19 Dy2 O24 117.5(3) . . ?
O19 Dy2 O25 141.0(3) . . ?
O19 Dy2 N8 26.4(3) . . ?
O19 Dy2 N10 135.5(3) . . ?
O21 Dy2 O14 132.7(3) . . ?
O21 Dy2 O17 70.3(3) . . ?
O21 Dy2 O23 51.1(3) . . ?
O21 Dy2 N8 142.3(3) . . ?
O21 Dy2 N10 64.9(3) . . ?
O23 Dy2 O14 92.8(3) . . ?
O23 Dy2 O17 112.7(3) . . ?
O23 Dy2 N8 163.2(3) . . ?
O23 Dy2 N10 84.6(3) . . ?
O24 Dy2 O14 98.9(3) . . ?
O24 Dy2 O17 77.5(3) . . ?
O24 Dy2 O21 69.2(3) . . ?
O24 Dy2 O23 105.1(3) . . ?
O24 Dy2 O25 51.1(3) . . ?
O24 Dy2 N8 91.2(3) . . ?
O24 Dy2 N10 25.6(3) . . ?
O25 Dy2 O14 67.6(3) . . ?
O25 Dy2 O17 123.3(3) . . ?
O25 Dy2 O21 70.2(3) . . ?
O25 Dy2 O23 67.7(3) . . ?
O25 Dy2 N8 122.4(3) . . ?
O25 Dy2 N10 25.8(3) . . ?
N8 Dy2 N10 109.9(3) . . ?
O16 Dy2 O14 125.7(3) . . ?
O16 Dy2 O15 64.2(3) . . ?
O16 Dy2 O17 62.9(3) . . ?
O16 Dy2 O18 118.0(3) . . ?
O16 Dy2 O19 76.1(3) . . ?
O16 Dy2 O21 78.3(3) . . ?
O16 Dy2 O23 74.5(3) . . ?
O16 Dy2 O24 135.4(3) . . ?
O16 Dy2 O25 140.8(3) . . ?
O16 Dy2 N8 96.7(3) . . ?
O16 Dy2 N10 143.0(3) . . ?
O2 Cu1 O3 82.6(3) . . ?
O2 Cu1 N1 95.0(4) . . ?
O2 Cu1 N2 174.3(4) . . ?
O3 Cu1 N1 175.0(4) . . ?
N2 Cu1 O3 95.7(4) . . ?
N2 Cu1 N1 87.0(4) . . ?
O15 Cu2 Dy2 42.1(2) . . ?
O15 Cu2 N6 95.1(4) . . ?
O15 Cu2 N7 177.1(4) . . ?
O15 Cu2 O16 82.3(3) . . ?
N6 Cu2 Dy2 136.7(3) . . ?
N7 Cu2 Dy2 135.4(3) . . ?
N7 Cu2 N6 87.1(4) . . ?
O16 Cu2 Dy2 40.9(2) . . ?
O16 Cu2 N6 177.4(4) . . ?
O16 Cu2 N7 95.4(3) . . ?
C2 O1 Dy1 118.4(6) . . ?
C2 O1 C1 116.3(9) . . ?
C1 O1 Dy1 125.0(7) . . ?
Cu1 O2 Dy1 106.2(3) . . ?
C7 O2 Dy1 127.0(6) . . ?
C7 O2 Cu1 126.8(7) . . ?
Cu1 O3 Dy1 105.0(3) . . ?
C21 O3 Dy1 128.4(6) . . ?
C21 O3 Cu1 125.0(7) . . ?
C20 O4 Dy1 120.0(6) . . ?
C20 O4 C22 115.6(8) . . ?
C22 O4 Dy1 123.2(6) . . ?
N3 O5 Dy1 96.3(6) . . ?
N3 O6 Dy1 95.1(6) . . ?
N4 O8 Dy1 95.8(6) . . ?
N4 O10 Dy1 95.8(6) . . ?
N5 O11 Dy1 96.6(5) . . ?
N5 O12 Dy1 95.7(6) . . ?
C24 O14 Dy2 119.3(6) . . ?
C24 O14 C23 118.4(9) . . ?
C23 O14 Dy2 121.8(7) . . ?
Cu2 O15 Dy2 105.5(4) . . ?
C29 O15 Dy2 126.4(6) . . ?
C29 O15 Cu2 126.8(7) . . ?
C42 O17 Dy2 117.9(6) . . ?
C42 O17 C44 116.7(9) . . ?
C44 O17 Dy2 124.2(7) . . ?
N8 O18 Dy2 96.6(6) . . ?
N8 O19 Dy2 96.1(6) . . ?
N9 O21 Dy2 96.9(6) . . ?
N9 O23 Dy2 95.3(6) . . ?
N10 O24 Dy2 97.0(6) . . ?
N10 O25 Dy2 95.3(6) . . ?
C9 N1 Cu1 110.2(5) . . ?
C8 N1 Cu1 124.8(7) . . ?
C8 N1 C9 124.2(8) . . ?
C14 N2 Cu1 110.7(5) . . ?
C15 N2 Cu1 125.7(7) . . ?
C15 N2 C14 123.4(8) . . ?
O5 N3 O6 116.0(9) . . ?
O7 N3 O5 123.8(11) . . ?
O7 N3 O6 120.2(12) . . ?
O8 N4 O10 116.1(8) . . ?
O9 N4 O8 122.9(9) . . ?
O9 N4 O10 121.0(9) . . ?
O11 N5 O12 115.8(8) . . ?
O13 N5 O11 123.6(9) . . ?
O13 N5 O12 120.5(9) . . ?
C31 N6 Cu2 111.1(5) . . ?
C30 N6 Cu2 125.4(7) . . ?
C30 N6 C31 123.0(8) . . ?
C37 N7 Cu2 126.0(7) . . ?
C37 N7 C36 123.4(8) . . ?
C36 N7 Cu2 110.1(5) . . ?
O18 N8 Dy2 57.4(5) . . ?
O18 N8 O19 114.6(9) . . ?
O19 N8 Dy2 57.4(5) . . ?
O20 N8 Dy2 172.0(10) . . ?
O20 N8 O18 124.6(12) . . ?
O20 N8 O19 120.6(11) . . ?
O21 N9 Dy2 57.9(5) . . ?
O21 N9 O23 116.5(9) . . ?
O22 N9 Dy2 174.4(9) . . ?
O22 N9 O21 123.1(11) . . ?
O22 N9 O23 120.3(10) . . ?
O23 N9 Dy2 58.8(5) . . ?
O24 N10 Dy2 57.4(5) . . ?
O24 N10 O25 115.5(9) . . ?
O25 N10 Dy2 58.9(5) . . ?
O26 N10 Dy2 171.8(8) . . ?
O26 N10 O24 122.5(10) . . ?
O26 N10 O25 122.0(10) . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.0(10) . . ?
C28 C27 H27 119.5 . . ?
N2 C14 H14 107.5 . . ?
N2 C14 C9 106.4(5) . . ?
N2 C14 C13 115.7(6) . . ?
C9 C14 H14 107.5 . . ?
C13 C14 H14 107.5 . . ?
C13 C14 C9 111.9(6) . . ?
N1 C9 C14 106.6(5) . . ?
N1 C9 H9 107.6 . . ?
N1 C9 C10 117.3(6) . . ?
C14 C9 H9 107.6 . . ?
C14 C9 C10 109.8(6) . . ?
C10 C9 H9 107.6 . . ?
N6 C31 H31 107.9 . . ?
N6 C31 C36 106.5(5) . . ?
N6 C31 C32 116.0(6) . . ?
C36 C31 H31 107.9 . . ?
C32 C31 H31 107.9 . . ?
C32 C31 C36 110.4(6) . . ?
O4 C20 C21 111.8(9) . . ?
C19 C20 O4 126.2(9) . . ?
C19 C20 C21 122.0(10) . . ?
O15 C29 C24 116.6(9) . . ?
O15 C29 C28 123.3(9) . . ?
C24 C29 C28 120.1(9) . . ?
Cu2 O16 Dy2 106.7(3) . . ?
C43 O16 Dy2 128.3(6) . . ?
C43 O16 Cu2 124.9(6) . . ?
C7 C6 C8 124.2(9) . . ?
C5 C6 C7 118.3(9) . . ?
C5 C6 C8 117.4(9) . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C11 C12 C13 112.5(6) . . ?
O2 C7 C6 123.0(9) . . ?
O2 C7 C2 118.1(9) . . ?
C2 C7 C6 118.8(9) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C40 C39 C38 120.9(9) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C18 C17 C16 121.1(10) . . ?
C39 C38 C37 118.5(9) . . ?
C43 C38 C39 118.9(9) . . ?
C43 C38 C37 122.5(9) . . ?
N1 C8 C6 125.6(9) . . ?
N1 C8 H8 117.2 . . ?
C6 C8 H8 117.2 . . ?
N7 C37 C38 125.1(9) . . ?
N7 C37 H37 117.4 . . ?
C38 C37 H37 117.4 . . ?
N6 C30 H30 117.3 . . ?
N6 C30 C28 125.4(9) . . ?
C28 C30 H30 117.3 . . ?
C14 C13 C12 109.0(7) . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
C12 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
O3 C21 C20 115.9(9) . . ?
O3 C21 C16 125.5(9) . . ?
C16 C21 C20 118.6(9) . . ?
O1 C2 C7 112.2(9) . . ?
C3 C2 O1 125.3(9) . . ?
C3 C2 C7 122.6(10) . . ?
H35A C35 H35B 108.4 . . ?
C34 C35 H35A 110.0 . . ?
C34 C35 H35B 110.0 . . ?
C36 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
C36 C35 C34 108.5(6) . . ?
C17 C16 C15 118.1(9) . . ?
C21 C16 C17 118.8(9) . . ?
C21 C16 C15 123.1(9) . . ?
C20 C19 H19 120.7 . . ?
C20 C19 C18 118.5(10) . . ?
C18 C19 H19 120.7 . . ?
O14 C24 C29 113.4(9) . . ?
C25 C24 O14 125.4(9) . . ?
C25 C24 C29 121.2(9) . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C33 C34 C35 112.7(6) . . ?
C33 C34 H34A 109.1 . . ?
C33 C34 H34B 109.1 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.1(9) . . ?
C26 C25 H25 120.5 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(10) . . ?
C4 C3 H3 120.6 . . ?
O14 C23 H23A 109.5 . . ?
O14 C23 H23B 109.5 . . ?
O14 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C15 C16 124.8(9) . . ?
N2 C15 H15 117.6 . . ?
C16 C15 H15 117.6 . . ?
C40 C41 H41 120.4 . . ?
C40 C41 C42 119.2(9) . . ?
C42 C41 H41 120.4 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 C9 110.3(7) . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
N7 C36 C31 106.8(5) . . ?
N7 C36 C35 115.2(6) . . ?
N7 C36 H36 107.9 . . ?
C31 C36 H36 107.9 . . ?
C35 C36 C31 110.9(5) . . ?
C35 C36 H36 107.9 . . ?
C39 C40 C41 120.8(10) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C27 C26 C25 120.6(10) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C17 C18 C19 120.8(10) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
O17 C42 C41 125.7(9) . . ?
O17 C42 C43 113.8(9) . . ?
C41 C42 C43 120.5(9) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(10) . . ?
C5 C4 H4 119.8 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O17 C44 H44A 109.5 . . ?
O17 C44 H44B 109.5 . . ?
O17 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.9(10) . . ?
C4 C5 H5 119.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 C33 110.6(7) . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C27 C28 C29 118.0(9) . . ?
C27 C28 C30 118.2(9) . . ?
C29 C28 C30 123.8(9) . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 C12 111.1(6) . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C34 C33 C32 112.7(6) . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C32 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
O16 C43 C38 125.1(8) . . ?
O16 C43 C42 115.3(9) . . ?
C38 C43 C42 119.7(9) . . ?

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
Dy1 O1 C2 C7 -11.0(11) . . . . ?
Dy1 O1 C2 C3 169.1(8) . . . . ?
Dy1 O2 C7 C6 -172.8(8) . . . . ?
Dy1 O2 C7 C2 7.6(14) . . . . ?
Dy1 O3 C21 C20 -14.9(14) . . . . ?
Dy1 O3 C21 C16 165.7(8) . . . . ?
Dy1 O4 C20 C21 10.1(11) . . . . ?
Dy1 O4 C20 C19 -168.9(8) . . . . ?
Dy1 O5 N3 O6 9.5(10) . . . . ?
Dy1 O5 N3 O7 -172.2(12) . . . . ?
Dy1 O6 N3 O5 -9.5(10) . . . . ?
Dy1 O6 N3 O7 172.2(11) . . . . ?
Dy1 O8 N4 O9 173.5(9) . . . . ?
Dy1 O8 N4 O10 -4.8(9) . . . . ?
Dy1 O10 N4 O8 4.8(9) . . . . ?
Dy1 O10 N4 O9 -173.5(9) . . . . ?
Dy1 O11 N5 O12 5.6(10) . . . . ?
Dy1 O11 N5 O13 -178.6(10) . . . . ?
Dy1 O12 N5 O11 -5.6(10) . . . . ?
Dy1 O12 N5 O13 178.4(9) . . . . ?
Dy2 Cu2 O15 C29 -167.7(11) . . . . ?
Dy2 Cu2 O16 C43 180.0(10) . . . . ?
Dy2 O14 C24 C29 -10.8(11) . . . . ?
Dy2 O14 C24 C25 169.8(8) . . . . ?
Dy2 O15 C29 C24 13.2(13) . . . . ?
Dy2 O15 C29 C28 -167.8(8) . . . . ?
Dy2 O17 C42 C41 -168.7(8) . . . . ?
Dy2 O17 C42 C43 12.3(11) . . . . ?
Dy2 O18 N8 O19 4.8(10) . . . . ?
Dy2 O18 N8 O20 -170.7(13) . . . . ?
Dy2 O19 N8 O18 -4.8(10) . . . . ?
Dy2 O19 N8 O20 170.9(12) . . . . ?
Dy2 O21 N9 O22 -173.4(11) . . . . ?
Dy2 O21 N9 O23 4.6(10) . . . . ?
Dy2 O23 N9 O21 -4.6(10) . . . . ?
Dy2 O23 N9 O22 173.5(10) . . . . ?
Dy2 O24 N10 O25 -10.0(10) . . . . ?
Dy2 O24 N10 O26 170.3(10) . . . . ?
Dy2 O25 N10 O24 9.8(10) . . . . ?
Dy2 O25 N10 O26 -170.5(10) . . . . ?
Dy2 O16 C43 C38 170.5(8) . . . . ?
Dy2 O16 C43 C42 -8.5(13) . . . . ?
Cu1 O2 C7 C6 9.0(15) . . . . ?
Cu1 O2 C7 C2 -170.6(8) . . . . ?
Cu1 O3 C21 C20 -178.2(7) . . . . ?
Cu1 O3 C21 C16 2.4(16) . . . . ?
Cu1 N1 C9 C14 36.6(7) . . . . ?
Cu1 N1 C9 C10 160.2(6) . . . . ?
Cu1 N1 C8 C6 1.2(15) . . . . ?
Cu1 N2 C14 C9 36.5(7) . . . . ?
Cu1 N2 C14 C13 161.4(6) . . . . ?
Cu1 N2 C15 C16 4.2(16) . . . . ?
Cu2 O15 C29 C24 178.4(8) . . . . ?
Cu2 O15 C29 C28 -2.6(15) . . . . ?
Cu2 N6 C31 C36 35.4(7) . . . . ?
Cu2 N6 C31 C32 158.8(6) . . . . ?
Cu2 N6 C30 C28 0.8(16) . . . . ?
Cu2 N7 C37 C38 -1.0(16) . . . . ?
Cu2 N7 C36 C31 36.5(7) . . . . ?
Cu2 N7 C36 C35 160.2(6) . . . . ?
Cu2 O16 C43 C38 -9.5(14) . . . . ?
Cu2 O16 C43 C42 171.5(7) . . . . ?
O1 C2 C3 C4 178.9(10) . . . . ?
O2 Cu1 O3 Dy1 9.4(4) . . . . ?
O2 Cu1 O3 C21 176.0(9) . . . . ?
O2 C7 C2 O1 3.2(13) . . . . ?
O2 C7 C2 C3 -176.9(10) . . . . ?
O3 Cu1 O2 Dy1 -9.6(4) . . . . ?
O3 Cu1 O2 C7 168.9(9) . . . . ?
O3 Cu1 N2 C14 170.6(6) . . . . ?
O3 Cu1 N2 C15 -4.6(10) . . . . ?
O3 C21 C16 C17 178.1(10) . . . . ?
O3 C21 C16 C15 -4.2(17) . . . . ?
O4 C20 C21 O3 1.5(13) . . . . ?
O4 C20 C21 C16 -179.0(9) . . . . ?
O4 C20 C19 C18 -179.4(10) . . . . ?
O14 C24 C25 C26 -179.7(10) . . . . ?
O15 Cu2 O16 Dy2 9.0(4) . . . . ?
O15 Cu2 O16 C43 -171.1(8) . . . . ?
O15 C29 C24 O14 -0.3(13) . . . . ?
O15 C29 C24 C25 179.1(9) . . . . ?
O15 C29 C28 C27 -179.4(10) . . . . ?
O15 C29 C28 C30 -1.5(16) . . . . ?
O17 C42 C43 O16 -3.7(13) . . . . ?
O17 C42 C43 C38 177.2(9) . . . . ?
N1 Cu1 O2 Dy1 174.8(4) . . . . ?
N1 Cu1 O2 C7 -6.7(9) . . . . ?
N1 Cu1 N2 C14 -13.5(6) . . . . ?
N1 Cu1 N2 C15 171.2(10) . . . . ?
N1 C9 C10 C11 -179.5(7) . . . . ?
N2 Cu1 O3 Dy1 -165.1(4) . . . . ?
N2 Cu1 O3 C21 1.5(9) . . . . ?
N2 C14 C9 N1 -46.6(7) . . . . ?
N2 C14 C9 C10 -174.7(7) . . . . ?
N2 C14 C13 C12 -178.1(7) . . . . ?
N6 Cu2 O15 Dy2 172.0(4) . . . . ?
N6 Cu2 O15 C29 4.3(9) . . . . ?
N6 C31 C36 N7 -45.7(7) . . . . ?
N6 C31 C36 C35 -172.0(6) . . . . ?
N6 C31 C32 C33 -178.0(7) . . . . ?
N6 C30 C28 C27 -179.7(10) . . . . ?
N6 C30 C28 C29 2.4(17) . . . . ?
N7 Cu2 O16 Dy2 -169.2(4) . . . . ?
N7 Cu2 O16 C43 10.8(8) . . . . ?
C14 N2 C15 C16 -170.5(9) . . . . ?
C14 C9 C10 C11 -57.5(9) . . . . ?
C9 N1 C8 C6 -167.3(9) . . . . ?
C9 C14 C13 C12 -55.9(9) . . . . ?
C9 C10 C11 C12 56.9(9) . . . . ?
C31 N6 C30 C28 -170.8(9) . . . . ?
C31 C32 C33 C34 53.0(10) . . . . ?
C20 C21 C16 C17 -1.4(15) . . . . ?
C20 C21 C16 C15 176.4(10) . . . . ?
C20 C19 C18 C17 -2.1(16) . . . . ?
C29 C24 C25 C26 0.9(15) . . . . ?
O16 Cu2 O15 Dy2 -8.8(4) . . . . ?
O16 Cu2 O15 C29 -176.4(9) . . . . ?
C6 C7 C2 O1 -176.4(9) . . . . ?
C6 C7 C2 C3 3.5(16) . . . . ?
C7 C6 C8 N1 -0.5(17) . . . . ?
C7 C6 C5 C4 1.4(16) . . . . ?
C7 C2 C3 C4 -1.0(16) . . . . ?
C39 C38 C37 N7 -176.4(10) . . . . ?
C39 C38 C43 O16 -177.9(9) . . . . ?
C39 C38 C43 C42 1.0(15) . . . . ?
C17 C16 C15 N2 178.4(10) . . . . ?
C38 C39 C40 C41 0.2(17) . . . . ?
C8 N1 C9 C14 -153.4(9) . . . . ?
C8 N1 C9 C10 -29.8(12) . . . . ?
C8 C6 C7 O2 -4.9(17) . . . . ?
C8 C6 C7 C2 174.7(10) . . . . ?
C8 C6 C5 C4 -177.0(10) . . . . ?
C37 N7 C36 C31 -151.0(9) . . . . ?
C37 N7 C36 C35 -27.3(12) . . . . ?
C37 C38 C43 O16 0.2(16) . . . . ?
C37 C38 C43 C42 179.1(10) . . . . ?
C30 N6 C31 C36 -151.9(9) . . . . ?
C30 N6 C31 C32 -28.5(12) . . . . ?
C13 C14 C9 N1 -173.9(7) . . . . ?
C13 C14 C9 C10 58.0(8) . . . . ?
C13 C12 C11 C10 -56.6(9) . . . . ?
C21 C20 C19 C18 1.7(16) . . . . ?
C21 C16 C15 N2 0.7(18) . . . . ?
C2 C3 C4 C5 -1.3(17) . . . . ?
C35 C34 C33 C32 -52.3(9) . . . . ?
C16 C17 C18 C19 0.8(17) . . . . ?
C19 C20 C21 O3 -179.5(9) . . . . ?
C19 C20 C21 C16 0.0(16) . . . . ?
C24 C29 C28 C27 -0.4(15) . . . . ?
C24 C29 C28 C30 177.6(10) . . . . ?
C24 C25 C26 C27 -1.5(16) . . . . ?
C34 C35 C36 N7 -179.7(6) . . . . ?
C34 C35 C36 C31 -58.3(8) . . . . ?
C3 C4 C5 C6 1.0(17) . . . . ?
C23 O14 C24 C29 177.6(10) . . . . ?
C23 O14 C24 C25 -1.7(15) . . . . ?
C15 N2 C14 C9 -148.2(9) . . . . ?
C15 N2 C14 C13 -23.2(12) . . . . ?
C41 C42 C43 O16 177.2(9) . . . . ?
C41 C42 C43 C38 -1.8(15) . . . . ?
C36 N7 C37 C38 -172.3(9) . . . . ?
C36 C31 C32 C33 -56.7(9) . . . . ?
C36 C35 C34 C33 54.2(8) . . . . ?
C40 C39 C38 C37 -178.4(10) . . . . ?
C40 C39 C38 C43 -0.3(16) . . . . ?
C40 C41 C42 O17 -177.2(10) . . . . ?
C40 C41 C42 C43 1.8(15) . . . . ?
C26 C27 C28 C29 -0.3(16) . . . . ?
C26 C27 C28 C30 -178.3(11) . . . . ?
C18 C17 C16 C21 1.0(16) . . . . ?
C18 C17 C16 C15 -176.8(11) . . . . ?
C42 C41 C40 C39 -1.0(16) . . . . ?
C22 O4 C20 C21 177.8(9) . . . . ?
C22 O4 C20 C19 -1.2(14) . . . . ?
C44 O17 C42 C41 -0.7(15) . . . . ?
C44 O17 C42 C43 -179.7(10) . . . . ?
C1 O1 C2 C7 175.1(10) . . . . ?
C1 O1 C2 C3 -4.8(15) . . . . ?
C5 C6 C7 O2 176.8(9) . . . . ?
C5 C6 C7 C2 -3.6(15) . . . . ?
C5 C6 C8 N1 177.9(10) . . . . ?
C32 C31 C36 N7 -172.5(6) . . . . ?
C32 C31 C36 C35 61.2(8) . . . . ?
C28 C27 C26 C25 1.2(17) . . . . ?
C28 C29 C24 O14 -179.4(9) . . . . ?
C28 C29 C24 C25 0.0(15) . . . . ?
C11 C12 C13 C14 54.9(10) . . . . ?
C43 C38 C37 N7 5.5(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_6'
_database_code_depnum_ccdc_archive 'CCDC 1046380'
_audit_update_record             
;
2015-04-21 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_audit_creation_date             2015-04-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H24 Cu N5 O13 Tb'
_chemical_formula_sum            'C22 H24 Cu N5 O13 Tb'
_chemical_formula_weight         788.92
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.2823(6)
_cell_length_b                   15.2642(8)
_cell_length_c                   15.8767(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.352(3)
_cell_angle_gamma                90
_cell_volume                     2636.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.321
_cell_measurement_theta_min      2.298
_shelx_estimated_absorpt_T_max   0.718
_shelx_estimated_absorpt_T_min   0.537
_exptl_absorpt_coefficient_mu    3.545
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.2011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1638 before and 0.0785 after correction.
The Ratio of minimum to maximum transmission is 0.2698.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26414
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.341
_diffrn_reflns_theta_min         1.872
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_full    0.926
_reflns_Friedel_fraction_max     0.900
_reflns_number_gt                10492
_reflns_number_total             11327
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         4.429
_refine_diff_density_min         -3.030
_refine_diff_density_rms         0.223
_refine_ls_abs_structure_details 
;
 Flack x determined using 4359 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.060(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         11327
_refine_ls_number_restraints     392
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1103P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1574
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(O23A)=1-FVAR(1)
 Sof(O23)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C8(H8), C26(H26), C25(H25), C2(H2)
4.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C34(H34A,H34B), C12(H12A,H12B), C28(H28A,H28B), C3(H3A,H3B),
 C1(H1A,H1B), C23(H23A,H23B), C44(H44A,H44B)
4.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C42(H42), C19(H19), C41(H41), C40(H40), C16(H16),
 C13(H13), C33(H33), C32(H32), C31(H31), C30(H30), C7(H7), C6(H6), C27(H27),
 C5(H5)
4.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C11(H11A,H11B,H11C), C4(H4A,H4B,H4C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Tb1 Tb 0.14899(5) 0.19544(3) 1.01797(3) 0.02542(15) Uani 1 1 d . U . . .
Tb2 Tb 0.66965(5) 0.60077(3) 0.51953(3) 0.03099(17) Uani 1 1 d . U . . .
Cu2 Cu 0.68289(14) 0.48651(10) 0.34759(9) 0.0305(3) Uani 1 1 d . U . . .
Cu1 Cu 0.18979(13) 0.30375(10) 0.84730(9) 0.0266(3) Uani 1 1 d . U . . .
O1 O 0.1554(7) 0.1877(6) 0.8740(5) 0.0285(8) Uani 1 1 d . U . . .
O15 O 0.6738(8) 0.6076(6) 0.3747(5) 0.0317(8) Uani 1 1 d . U . . .
O6 O 0.2809(9) 0.1008(7) 1.1254(6) 0.0397(10) Uani 1 1 d . U . . .
O14 O 0.7424(8) 0.4741(6) 0.4711(5) 0.0318(8) Uani 1 1 d . U . . .
O4 O 0.2735(10) 0.3038(7) 1.1326(6) 0.0390(12) Uani 1 1 d . U . . .
O19 O 0.8026(10) 0.7031(8) 0.6201(6) 0.0469(12) Uani 1 1 d . U . . .
O3 O 0.1030(9) 0.0470(6) 0.9438(6) 0.0363(11) Uani 1 1 d . U . . .
O2 O 0.2517(8) 0.3143(5) 0.9708(5) 0.0277(8) Uani 1 1 d . U . . .
O17 O 0.6156(11) 0.7465(6) 0.4422(6) 0.0448(13) Uani 1 1 d . U . . .
O16 O 0.7948(10) 0.4915(7) 0.6347(6) 0.0401(12) Uani 1 1 d . U . . .
O9 O -0.0697(8) 0.1854(7) 0.9363(6) 0.0421(12) Uani 1 1 d . U . . .
O22 O 0.4549(8) 0.6023(8) 0.4423(6) 0.0452(12) Uani 1 1 d . U . . .
N1 N 0.1226(9) 0.2890(7) 0.7238(6) 0.0277(16) Uani 1 1 d . U . . .
O10 O 0.0045(9) 0.3150(6) 0.9281(6) 0.0386(11) Uani 1 1 d . U . . .
O20 O 0.5624(10) 0.6610(8) 0.6205(7) 0.0500(13) Uani 1 1 d . U . . .
O7 O 0.0357(10) 0.1219(7) 1.1098(6) 0.0424(12) Uani 1 1 d . U . . .
O8 O 0.0197(10) 0.2622(7) 1.1070(7) 0.0454(13) Uani 1 1 d . U . . .
O5 O 0.3510(8) 0.1323(6) 1.0166(6) 0.0348(10) Uani 1 1 d . U . . .
N7 N 0.6499(9) 0.5051(7) 0.2245(6) 0.0276(15) Uani 1 1 d . U . . .
N4 N -0.0158(12) 0.1905(10) 1.1306(8) 0.0489(14) Uani 1 1 d . U . . .
C22 C 0.0225(11) -0.0226(8) 0.8000(8) 0.033(2) Uani 1 1 d . U . . .
H22 H 0.0024 -0.0742 0.8241 0.039 Uiso 1 1 calc R . . . .
N3 N 0.3670(11) 0.0885(8) 1.0873(7) 0.0416(13) Uani 1 1 d . U . . .
O18 O 0.8822(9) 0.6485(7) 0.5230(6) 0.0411(12) Uani 1 1 d . U . . .
C21 C 0.0856(11) 0.2166(8) 0.6846(8) 0.0290(19) Uani 1 1 d . U . . .
H21 H 0.0640 0.2170 0.6239 0.035 Uiso 1 1 calc R . . . .
C43 C 0.6192(11) 0.6667(8) 0.3177(8) 0.0281(17) Uani 1 1 d . U . . .
C42 C 0.5284(12) 0.8138(9) 0.2994(10) 0.040(2) Uani 1 1 d . U . . .
H42 H 0.5049 0.8645 0.3232 0.048 Uiso 1 1 calc R . . . .
N8 N 0.8934(11) 0.6997(10) 0.5859(7) 0.0483(15) Uani 1 1 d . U . . .
C20 C 0.1036(10) 0.1253(7) 0.8179(7) 0.0233(16) Uani 1 1 d . U . . .
O21 O 0.5467(10) 0.5211(7) 0.6062(7) 0.0469(13) Uani 1 1 d . U . . .
C19 C 0.2897(12) 0.4619(9) 1.1536(8) 0.036(2) Uani 1 1 d . U . . .
H19 H 0.2985 0.4584 1.2134 0.043 Uiso 1 1 calc R . . . .
N9 N 0.5169(12) 0.5901(11) 0.6389(8) 0.0525(15) Uani 1 1 d . U . . .
N5 N -0.0888(10) 0.2655(9) 0.9089(8) 0.043(2) Uani 1 1 d . U . . .
N10 N 0.4121(11) 0.5302(9) 0.4067(8) 0.046(2) Uani 1 1 d . U . . .
C41 C 0.6123(11) 0.5778(8) 0.1829(8) 0.0307(19) Uani 1 1 d . U . . .
H41 H 0.5978 0.5785 0.1224 0.037 Uiso 1 1 calc R . . . .
O25 O 0.4511(10) 0.5874(11) 0.6877(8) 0.070(3) Uani 1 1 d . U . . .
C18 C 0.2630(10) 0.3899(8) 1.0132(7) 0.0244(16) Uani 1 1 d . U . . .
N6 N 0.6729(9) 0.3636(6) 0.3233(6) 0.0271(15) Uani 1 1 d . U . . .
C17 C 0.2635(10) 0.4727(8) 0.9719(8) 0.0274(17) Uani 1 1 d . U . . .
C40 C 0.7894(13) 0.3317(10) 0.6563(9) 0.040(2) Uani 1 1 d . U . . .
H40 H 0.8053 0.3371 0.7166 0.048 Uiso 1 1 calc R . . . .
C39 C 0.7530(11) 0.3994(8) 0.5141(7) 0.0275(17) Uani 1 1 d . U . . .
O12 O -0.0900(12) 0.1850(10) 1.1721(9) 0.073(3) Uani 1 1 d . U . . .
O11 O 0.4526(12) 0.0400(9) 1.1153(7) 0.065(3) Uani 1 1 d . U . . .
C16 C 0.0005(13) -0.0154(9) 0.7105(9) 0.039(2) Uani 1 1 d . U . . .
H16 H -0.0307 -0.0626 0.6744 0.047 Uiso 1 1 calc R . . . .
C38 C 0.7346(11) 0.3157(8) 0.4735(8) 0.0302(18) Uani 1 1 d . U . . .
C37 C 0.5786(16) 0.8248(10) 0.4822(11) 0.050(3) Uani 1 1 d . U . . .
H37A H 0.4928 0.8210 0.4798 0.076 Uiso 1 1 calc GR . . . .
H37B H 0.5929 0.8759 0.4510 0.076 Uiso 1 1 calc GR . . . .
H37C H 0.6258 0.8288 0.5420 0.076 Uiso 1 1 calc GR . . . .
N2 N 0.2194(9) 0.4232(6) 0.8226(6) 0.0267(15) Uani 1 1 d . U . . .
C15 C 0.1025(13) 0.3708(10) 0.5822(8) 0.038(2) Uani 1 1 d . U . . .
H15A H 0.0353 0.3331 0.5523 0.045 Uiso 1 1 calc R . . . .
H15B H 0.1784 0.3467 0.5743 0.045 Uiso 1 1 calc R . . . .
O23 O 0.468(2) 0.4711(13) 0.373(2) 0.072(8) Uani 0.63(4) 1 d . U P A 1
C14 C 0.2770(9) 0.3863(8) 1.1042(7) 0.0253(15) Uani 1 1 d . U . . .
C36 C 0.5922(11) 0.6576(8) 0.2268(8) 0.0318(19) Uani 1 1 d . U . . .
C35 C 0.7810(10) 0.4047(9) 0.6042(8) 0.0305(17) Uani 1 1 d . U . . .
C13 C 0.2766(14) 0.5490(9) 1.0272(9) 0.040(3) Uani 1 1 d . U . . .
H13 H 0.2762 0.6039 1.0018 0.048 Uiso 1 1 calc R . . . .
C34 C 0.6208(13) 0.4187(9) 0.0825(8) 0.037(2) Uani 1 1 d . U . . .
H34A H 0.6586 0.4642 0.0557 0.045 Uiso 1 1 calc R . . . .
H34B H 0.5325 0.4276 0.0652 0.045 Uiso 1 1 calc R . . . .
C12 C 0.1810(14) 0.5288(9) 0.6940(8) 0.039(2) Uani 1 1 d . U . . .
H12A H 0.2464 0.5678 0.7245 0.046 Uiso 1 1 calc R . . . .
H12B H 0.1044 0.5494 0.7038 0.046 Uiso 1 1 calc R . . . .
C33 C 0.5072(14) 0.8025(10) 0.2079(10) 0.047(3) Uani 1 1 d . U . . .
H33 H 0.4711 0.8481 0.1712 0.057 Uiso 1 1 calc R . . . .
C11 C 0.0668(14) -0.0265(9) 0.9876(9) 0.039(3) Uani 1 1 d . U . . .
H11A H 0.0915 -0.0169 1.0495 0.059 Uiso 1 1 calc GR . . . .
H11B H 0.1056 -0.0786 0.9739 0.059 Uiso 1 1 calc GR . . . .
H11C H -0.0208 -0.0332 0.9686 0.059 Uiso 1 1 calc GR . . . .
C32 C 0.7735(14) 0.2493(11) 0.6166(10) 0.046(3) Uani 1 1 d . U . . .
H32 H 0.7806 0.1989 0.6506 0.055 Uiso 1 1 calc R . . . .
C10 C 0.0749(11) 0.1345(8) 0.7269(8) 0.030(2) Uani 1 1 d . U . . .
C31 C 0.6955(11) 0.3019(8) 0.3805(8) 0.0304(19) Uani 1 1 d . U . . .
H31 H 0.6860 0.2444 0.3604 0.036 Uiso 1 1 calc R . . . .
C9 C 0.0738(10) 0.0457(7) 0.8539(8) 0.0260(17) Uani 1 1 d . U . . .
C30 C 0.7475(13) 0.2429(9) 0.5274(9) 0.038(2) Uani 1 1 d . U . . .
H30 H 0.7381 0.1875 0.5021 0.045 Uiso 1 1 calc R . . . .
C29 C 0.5861(11) 0.7451(8) 0.3515(8) 0.0297(17) Uani 1 1 d . U . . .
C8 C 0.1085(11) 0.3753(8) 0.6774(7) 0.0269(17) Uani 1 1 d . U . . .
H8 H 0.0296 0.3994 0.6813 0.032 Uiso 1 1 calc R . . . .
C7 C 0.0255(13) 0.0634(9) 0.6750(9) 0.040(3) Uani 1 1 d . U . . .
H7 H 0.0086 0.0687 0.6147 0.048 Uiso 1 1 calc R . . . .
C28 C 0.6456(14) 0.2593(9) 0.1932(9) 0.039(3) Uani 1 1 d . U . . .
H28A H 0.7333 0.2481 0.2093 0.046 Uiso 1 1 calc R . . . .
H28B H 0.6064 0.2141 0.2194 0.046 Uiso 1 1 calc R . . . .
C6 C 0.2443(11) 0.4846(8) 0.8793(8) 0.0303(19) Uani 1 1 d . U . . .
H6 H 0.2504 0.5412 0.8593 0.036 Uiso 1 1 calc R . . . .
C27 C 0.5371(14) 0.7289(10) 0.1721(10) 0.044(3) Uani 1 1 d . U . . .
H27 H 0.5220 0.7243 0.1118 0.053 Uiso 1 1 calc R . . . .
C5 C 0.2892(14) 0.5448(9) 1.1133(9) 0.042(3) Uani 1 1 d . U . . .
H5 H 0.2977 0.5958 1.1464 0.050 Uiso 1 1 calc R . . . .
C4 C 0.2795(15) 0.2909(11) 1.2261(8) 0.047(3) Uani 1 1 d . U . . .
H4A H 0.2143 0.3232 1.2403 0.070 Uiso 1 1 calc GR . . . .
H4B H 0.3572 0.3114 1.2614 0.070 Uiso 1 1 calc GR . . . .
H4C H 0.2707 0.2297 1.2372 0.070 Uiso 1 1 calc GR . . . .
O24 O 0.9835(14) 0.7446(11) 0.6134(10) 0.089(5) Uani 1 1 d . U . . .
C26 C 0.6684(11) 0.4240(8) 0.1818(7) 0.0282(18) Uani 1 1 d . U . . .
H26 H 0.7576 0.4160 0.1949 0.034 Uiso 1 1 calc R . . . .
C25 C 0.6209(11) 0.3486(8) 0.2279(7) 0.0282(18) Uani 1 1 d . U . . .
H25 H 0.5315 0.3553 0.2154 0.034 Uiso 1 1 calc R . . . .
O13 O -0.1912(11) 0.2893(11) 0.8709(8) 0.078(4) Uani 1 1 d . U . . .
C3 C 0.0823(16) 0.4648(10) 0.5437(9) 0.047(3) Uani 1 1 d . U . . .
H3A H 0.0907 0.4640 0.4844 0.056 Uiso 1 1 calc R . . . .
H3B H -0.0006 0.4837 0.5413 0.056 Uiso 1 1 calc R . . . .
C2 C 0.2070(10) 0.4373(8) 0.7285(7) 0.0278(17) Uani 1 1 d . U . . .
H2 H 0.2848 0.4193 0.7173 0.033 Uiso 1 1 calc R . . . .
O26 O 0.3060(12) 0.5186(13) 0.3784(13) 0.107(6) Uani 1 1 d . U . . .
C24 C 0.8161(15) 0.5040(12) 0.7276(8) 0.052(3) Uani 1 1 d . U . . .
H24A H 0.8486 0.5616 0.7431 0.077 Uiso 1 1 calc GR . . . .
H24B H 0.8738 0.4611 0.7581 0.077 Uiso 1 1 calc GR . . . .
H24C H 0.7400 0.4976 0.7433 0.077 Uiso 1 1 calc GR . . . .
C1 C 0.1722(14) 0.5295(10) 0.5968(8) 0.044(3) Uani 1 1 d . U . . .
H1A H 0.1487 0.5879 0.5742 0.053 Uiso 1 1 calc R . . . .
H1B H 0.2529 0.5174 0.5888 0.053 Uiso 1 1 calc R . . . .
C23 C 0.5968(15) 0.2560(10) 0.0956(9) 0.045(3) Uani 1 1 d . U . . .
H23A H 0.5081 0.2618 0.0801 0.054 Uiso 1 1 calc R . . . .
H23B H 0.6164 0.1996 0.0746 0.054 Uiso 1 1 calc R . . . .
C44 C 0.6515(16) 0.3288(10) 0.0515(9) 0.046(3) Uani 1 1 d . U . . .
H44A H 0.7400 0.3218 0.0652 0.055 Uiso 1 1 calc R . . . .
H44B H 0.6189 0.3246 -0.0114 0.055 Uiso 1 1 calc R . . . .
O23A O 0.504(3) 0.480(2) 0.424(2) 0.0403(14) Uani 0.37(4) 1 d . U 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
Tb1 O1 2.308(7) . ?
Tb1 O6 2.423(9) . ?
Tb1 O4 2.582(10) . ?
Tb1 O3 2.542(9) . ?
Tb1 O2 2.378(8) . ?
Tb1 O9 2.470(9) . ?
Tb1 O10 2.606(9) . ?
Tb1 O7 2.451(9) . ?
Tb1 O8 2.500(9) . ?
Tb1 O5 2.480(9) . ?
Tb1 N4 2.902(10) . ?
Tb1 N3 2.915(11) . ?
Tb2 O15 2.314(8) . ?
Tb2 O14 2.311(8) . ?
Tb2 O19 2.444(10) . ?
Tb2 O17 2.535(10) . ?
Tb2 O16 2.599(10) . ?
Tb2 O22 2.409(9) . ?
Tb2 O20 2.431(9) . ?
Tb2 O18 2.493(9) . ?
Tb2 N8 2.891(12) . ?
Tb2 O21 2.512(10) . ?
Tb2 N9 2.883(11) . ?
Tb2 O23A 2.78(4) . ?
Cu2 O15 1.906(9) . ?
Cu2 O14 1.906(8) . ?
Cu2 N7 1.911(9) . ?
Cu2 N6 1.912(10) . ?
Cu1 O1 1.886(9) . ?
Cu1 O2 1.906(8) . ?
Cu1 N1 1.919(9) . ?
Cu1 N2 1.913(9) . ?
O1 C20 1.329(13) . ?
O15 C43 1.311(15) . ?
O6 N3 1.287(15) . ?
O14 C39 1.318(15) . ?
O4 C14 1.342(16) . ?
O4 C4 1.481(15) . ?
O19 N8 1.281(16) . ?
O3 C11 1.435(14) . ?
O3 C9 1.378(15) . ?
O2 C18 1.325(14) . ?
O17 C37 1.466(16) . ?
O17 C29 1.390(16) . ?
O16 C35 1.405(17) . ?
O16 C24 1.442(15) . ?
O9 N5 1.296(17) . ?
O22 N10 1.271(17) . ?
N1 C21 1.283(15) . ?
N1 C8 1.497(15) . ?
O10 N5 1.266(16) . ?
O20 N9 1.265(18) . ?
O7 N4 1.282(17) . ?
O8 N4 1.257(17) . ?
O5 N3 1.279(13) . ?
N7 C41 1.303(16) . ?
N7 C26 1.452(15) . ?
N4 O12 1.197(14) . ?
C22 H22 0.9300 . ?
C22 C16 1.381(19) . ?
C22 C9 1.375(16) . ?
N3 O11 1.204(16) . ?
O18 N8 1.247(15) . ?
C21 H21 0.9300 . ?
C21 C10 1.441(17) . ?
C43 C36 1.401(17) . ?
C43 C29 1.402(17) . ?
C42 H42 0.9300 . ?
C42 C33 1.42(2) . ?
C42 C29 1.385(18) . ?
N8 O24 1.208(17) . ?
C20 C10 1.402(17) . ?
C20 C9 1.422(15) . ?
O21 N9 1.259(18) . ?
C19 H19 0.9300 . ?
C19 C14 1.382(18) . ?
C19 C5 1.42(2) . ?
N9 O25 1.208(15) . ?
N5 O13 1.209(16) . ?
N10 O23 1.29(2) . ?
N10 O26 1.176(18) . ?
N10 O23A 1.26(3) . ?
C41 H41 0.9300 . ?
C41 C36 1.452(18) . ?
C18 C17 1.423(16) . ?
C18 C14 1.413(15) . ?
N6 C31 1.286(15) . ?
N6 C25 1.491(15) . ?
C17 C13 1.443(17) . ?
C17 C6 1.439(17) . ?
C40 H40 0.9300 . ?
C40 C35 1.376(19) . ?
C40 C32 1.40(2) . ?
C39 C38 1.421(17) . ?
C39 C35 1.383(16) . ?
C16 H16 0.9300 . ?
C16 C7 1.39(2) . ?
C38 C31 1.440(17) . ?
C38 C30 1.387(17) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
N2 C6 1.277(15) . ?
N2 C2 1.479(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C8 1.497(17) . ?
C15 C3 1.55(2) . ?
C36 C27 1.428(18) . ?
C13 H13 0.9300 . ?
C13 C5 1.338(19) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C26 1.527(16) . ?
C34 C44 1.528(19) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C2 1.501(16) . ?
C12 C1 1.521(18) . ?
C33 H33 0.9300 . ?
C33 C27 1.34(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C32 H32 0.9300 . ?
C32 C30 1.37(2) . ?
C10 C7 1.386(18) . ?
C31 H31 0.9300 . ?
C30 H30 0.9300 . ?
C8 H8 0.9800 . ?
C8 C2 1.520(16) . ?
C7 H7 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C25 1.523(17) . ?
C28 C23 1.501(19) . ?
C6 H6 0.9300 . ?
C27 H27 0.9300 . ?
C5 H5 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C25 1.535(16) . ?
C25 H25 0.9800 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C1 1.50(2) . ?
C2 H2 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C44 1.53(2) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?

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 Tb1 O6 119.5(3) . . ?
O1 Tb1 O4 125.2(3) . . ?
O1 Tb1 O3 63.4(3) . . ?
O1 Tb1 O2 65.3(3) . . ?
O1 Tb1 O9 76.5(3) . . ?
O1 Tb1 O10 70.9(3) . . ?
O1 Tb1 O7 136.3(3) . . ?
O1 Tb1 O8 139.1(3) . . ?
O1 Tb1 O5 72.6(3) . . ?
O1 Tb1 N4 143.3(3) . . ?
O1 Tb1 N3 95.8(3) . . ?
O6 Tb1 O4 76.5(3) . . ?
O6 Tb1 O3 78.8(3) . . ?
O6 Tb1 O9 132.4(4) . . ?
O6 Tb1 O10 169.1(3) . . ?
O6 Tb1 O7 68.1(3) . . ?
O6 Tb1 O8 100.7(3) . . ?
O6 Tb1 O5 51.7(3) . . ?
O6 Tb1 N4 85.7(4) . . ?
O6 Tb1 N3 25.9(3) . . ?
O4 Tb1 O10 94.7(3) . . ?
O4 Tb1 N4 84.3(3) . . ?
O4 Tb1 N3 81.1(3) . . ?
O3 Tb1 O4 154.6(3) . . ?
O3 Tb1 O10 110.4(3) . . ?
O3 Tb1 N4 100.2(4) . . ?
O3 Tb1 N3 74.0(3) . . ?
O2 Tb1 O6 114.6(3) . . ?
O2 Tb1 O4 60.9(3) . . ?
O2 Tb1 O3 126.2(3) . . ?
O2 Tb1 O9 112.6(3) . . ?
O2 Tb1 O10 65.1(3) . . ?
O2 Tb1 O7 155.7(3) . . ?
O2 Tb1 O8 105.8(3) . . ?
O2 Tb1 O5 76.6(3) . . ?
O2 Tb1 N4 131.2(4) . . ?
O2 Tb1 N3 96.5(3) . . ?
O9 Tb1 O4 133.7(4) . . ?
O9 Tb1 O3 69.4(3) . . ?
O9 Tb1 O10 50.4(3) . . ?
O9 Tb1 O8 70.8(4) . . ?
O9 Tb1 O5 139.8(3) . . ?
O9 Tb1 N4 66.9(3) . . ?
O9 Tb1 N3 142.2(4) . . ?
O10 Tb1 N4 86.9(4) . . ?
O10 Tb1 N3 160.4(3) . . ?
O7 Tb1 O4 98.4(3) . . ?
O7 Tb1 O3 78.0(3) . . ?
O7 Tb1 O9 71.2(3) . . ?
O7 Tb1 O10 107.3(3) . . ?
O7 Tb1 O8 51.4(3) . . ?
O7 Tb1 O5 116.9(3) . . ?
O7 Tb1 N4 26.0(4) . . ?
O7 Tb1 N3 92.3(3) . . ?
O8 Tb1 O4 68.3(4) . . ?
O8 Tb1 O3 123.1(3) . . ?
O8 Tb1 O10 69.5(3) . . ?
O8 Tb1 N4 25.5(4) . . ?
O8 Tb1 N3 125.1(3) . . ?
O5 Tb1 O4 85.7(3) . . ?
O5 Tb1 O3 74.0(3) . . ?
O5 Tb1 O10 135.2(3) . . ?
O5 Tb1 O8 147.0(3) . . ?
O5 Tb1 N4 137.4(3) . . ?
O5 Tb1 N3 25.8(3) . . ?
N4 Tb1 N3 111.5(4) . . ?
O15 Tb2 O19 116.7(3) . . ?
O15 Tb2 O17 62.9(3) . . ?
O15 Tb2 O16 125.3(3) . . ?
O15 Tb2 O22 77.0(3) . . ?
O15 Tb2 O20 141.5(4) . . ?
O15 Tb2 O18 74.7(3) . . ?
O15 Tb2 N8 95.4(3) . . ?
O15 Tb2 O21 136.5(3) . . ?
O15 Tb2 N9 145.9(4) . . ?
O15 Tb2 O23A 71.1(6) . . ?
O14 Tb2 O15 66.7(3) . . ?
O14 Tb2 O19 122.8(4) . . ?
O14 Tb2 O17 129.3(3) . . ?
O14 Tb2 O16 61.5(3) . . ?
O14 Tb2 O22 103.7(3) . . ?
O14 Tb2 O20 145.0(4) . . ?
O14 Tb2 O18 80.1(3) . . ?
O14 Tb2 N8 101.9(4) . . ?
O14 Tb2 O21 94.2(3) . . ?
O14 Tb2 N9 119.9(4) . . ?
O14 Tb2 O23A 60.6(6) . . ?
O19 Tb2 O17 77.5(4) . . ?
O19 Tb2 O16 79.9(3) . . ?
O19 Tb2 O18 51.5(3) . . ?
O19 Tb2 N8 26.1(3) . . ?
O19 Tb2 O21 106.5(3) . . ?
O19 Tb2 N9 88.7(4) . . ?
O19 Tb2 O23A 172.0(6) . . ?
O17 Tb2 O16 156.9(3) . . ?
O17 Tb2 N8 78.1(4) . . ?
O17 Tb2 N9 105.0(4) . . ?
O17 Tb2 O23A 106.2(7) . . ?
O16 Tb2 N8 79.6(4) . . ?
O16 Tb2 N9 79.0(4) . . ?
O16 Tb2 O23A 96.8(7) . . ?
O22 Tb2 O19 133.4(4) . . ?
O22 Tb2 O17 70.4(4) . . ?
O22 Tb2 O16 130.6(4) . . ?
O22 Tb2 O20 73.9(4) . . ?
O22 Tb2 O18 147.2(3) . . ?
O22 Tb2 N8 147.6(4) . . ?
O22 Tb2 O21 69.9(4) . . ?
O22 Tb2 N9 68.9(4) . . ?
O22 Tb2 O23A 44.5(7) . . ?
O20 Tb2 O19 69.7(4) . . ?
O20 Tb2 O17 83.7(4) . . ?
O20 Tb2 O16 92.9(3) . . ?
O20 Tb2 O18 121.2(4) . . ?
O20 Tb2 N8 95.8(4) . . ?
O20 Tb2 O21 51.6(4) . . ?
O20 Tb2 N9 25.8(4) . . ?
O20 Tb2 O23A 103.3(7) . . ?
O18 Tb2 O17 82.0(4) . . ?
O18 Tb2 O16 80.3(3) . . ?
O18 Tb2 N8 25.4(3) . . ?
O18 Tb2 O21 142.8(3) . . ?
O18 Tb2 N9 137.8(3) . . ?
O18 Tb2 O23A 135.4(6) . . ?
O21 Tb2 O17 126.4(4) . . ?
O21 Tb2 O16 65.1(3) . . ?
O21 Tb2 N8 127.5(3) . . ?
O21 Tb2 N9 25.8(4) . . ?
O21 Tb2 O23A 65.5(7) . . ?
N9 Tb2 N8 114.0(4) . . ?
O23A Tb2 N8 160.8(7) . . ?
O23A Tb2 N9 83.5(7) . . ?
O15 Cu2 Tb2 43.8(2) . . ?
O15 Cu2 N7 94.6(4) . . ?
O15 Cu2 N6 173.0(4) . . ?
O14 Cu2 Tb2 43.7(3) . . ?
O14 Cu2 O15 83.7(4) . . ?
O14 Cu2 N7 170.6(4) . . ?
O14 Cu2 N6 95.5(4) . . ?
N7 Cu2 Tb2 137.2(3) . . ?
N7 Cu2 N6 87.4(4) . . ?
N6 Cu2 Tb2 132.6(3) . . ?
O1 Cu1 Tb1 42.7(2) . . ?
O1 Cu1 O2 83.6(3) . . ?
O1 Cu1 N1 94.0(4) . . ?
O1 Cu1 N2 177.5(4) . . ?
O2 Cu1 Tb1 45.0(2) . . ?
O2 Cu1 N1 177.4(4) . . ?
O2 Cu1 N2 95.4(4) . . ?
N1 Cu1 Tb1 132.5(3) . . ?
N2 Cu1 Tb1 135.5(3) . . ?
N2 Cu1 N1 86.9(4) . . ?
Cu1 O1 Tb1 103.7(4) . . ?
C20 O1 Tb1 125.3(7) . . ?
C20 O1 Cu1 127.0(7) . . ?
Cu2 O15 Tb2 101.4(4) . . ?
C43 O15 Tb2 126.0(7) . . ?
C43 O15 Cu2 123.7(7) . . ?
N3 O6 Tb1 99.0(7) . . ?
Cu2 O14 Tb2 101.5(4) . . ?
C39 O14 Tb2 122.8(7) . . ?
C39 O14 Cu2 125.3(7) . . ?
C14 O4 Tb1 115.0(7) . . ?
C14 O4 C4 117.6(11) . . ?
C4 O4 Tb1 119.6(8) . . ?
N8 O19 Tb2 96.8(8) . . ?
C11 O3 Tb1 121.5(7) . . ?
C9 O3 Tb1 117.2(7) . . ?
C9 O3 C11 118.0(9) . . ?
Cu1 O2 Tb1 100.5(3) . . ?
C18 O2 Tb1 119.6(7) . . ?
C18 O2 Cu1 123.8(7) . . ?
C37 O17 Tb2 124.4(8) . . ?
C29 O17 Tb2 116.7(7) . . ?
C29 O17 C37 116.3(11) . . ?
C35 O16 Tb2 111.9(7) . . ?
C35 O16 C24 116.8(11) . . ?
C24 O16 Tb2 123.1(9) . . ?
N5 O9 Tb1 99.9(7) . . ?
N10 O22 Tb2 115.5(8) . . ?
C21 N1 Cu1 125.9(8) . . ?
C21 N1 C8 122.8(9) . . ?
C8 N1 Cu1 111.1(7) . . ?
N5 O10 Tb1 94.2(7) . . ?
N9 O20 Tb2 97.5(8) . . ?
N4 O7 Tb1 97.0(7) . . ?
N4 O8 Tb1 95.4(7) . . ?
N3 O5 Tb1 96.4(7) . . ?
C41 N7 Cu2 126.4(8) . . ?
C41 N7 C26 123.8(10) . . ?
C26 N7 Cu2 109.8(7) . . ?
O7 N4 Tb1 57.0(6) . . ?
O8 N4 Tb1 59.1(6) . . ?
O8 N4 O7 115.6(9) . . ?
O12 N4 Tb1 175.0(12) . . ?
O12 N4 O7 121.0(14) . . ?
O12 N4 O8 123.4(14) . . ?
C16 C22 H22 119.6 . . ?
C9 C22 H22 119.6 . . ?
C9 C22 C16 120.8(12) . . ?
O6 N3 Tb1 55.2(6) . . ?
O5 N3 Tb1 57.7(6) . . ?
O5 N3 O6 112.8(10) . . ?
O11 N3 Tb1 176.1(11) . . ?
O11 N3 O6 123.2(12) . . ?
O11 N3 O5 124.0(12) . . ?
N8 O18 Tb2 95.4(8) . . ?
N1 C21 H21 117.3 . . ?
N1 C21 C10 125.5(11) . . ?
C10 C21 H21 117.3 . . ?
O15 C43 C36 125.3(11) . . ?
O15 C43 C29 116.6(11) . . ?
C36 C43 C29 118.1(11) . . ?
C33 C42 H42 121.8 . . ?
C29 C42 H42 121.8 . . ?
C29 C42 C33 116.4(13) . . ?
O19 N8 Tb2 57.1(7) . . ?
O18 N8 Tb2 59.2(7) . . ?
O18 N8 O19 116.2(12) . . ?
O24 N8 Tb2 176.9(14) . . ?
O24 N8 O19 121.0(13) . . ?
O24 N8 O18 122.8(13) . . ?
O1 C20 C10 124.1(10) . . ?
O1 C20 C9 116.9(10) . . ?
C10 C20 C9 119.0(11) . . ?
N9 O21 Tb2 93.8(8) . . ?
C14 C19 H19 119.9 . . ?
C14 C19 C5 120.1(11) . . ?
C5 C19 H19 119.9 . . ?
O20 N9 Tb2 56.7(6) . . ?
O21 N9 Tb2 60.4(6) . . ?
O21 N9 O20 116.9(10) . . ?
O25 N9 Tb2 178.3(13) . . ?
O25 N9 O20 122.2(15) . . ?
O25 N9 O21 120.8(16) . . ?
O10 N5 O9 115.4(10) . . ?
O13 N5 O9 120.1(13) . . ?
O13 N5 O10 124.4(14) . . ?
O22 N10 O23 128.1(14) . . ?
O26 N10 O22 121.9(15) . . ?
O26 N10 O23 107.2(18) . . ?
O26 N10 O23A 133(2) . . ?
O23A N10 O22 104(2) . . ?
N7 C41 H41 118.6 . . ?
N7 C41 C36 122.9(11) . . ?
C36 C41 H41 118.6 . . ?
O2 C18 C17 123.4(9) . . ?
O2 C18 C14 117.0(10) . . ?
C14 C18 C17 119.5(11) . . ?
C31 N6 Cu2 125.9(8) . . ?
C31 N6 C25 123.8(10) . . ?
C25 N6 Cu2 110.0(7) . . ?
C18 C17 C13 116.7(10) . . ?
C18 C17 C6 124.3(10) . . ?
C6 C17 C13 118.9(11) . . ?
C35 C40 H40 120.7 . . ?
C35 C40 C32 118.6(12) . . ?
C32 C40 H40 120.7 . . ?
O14 C39 C38 124.0(10) . . ?
O14 C39 C35 116.8(11) . . ?
C35 C39 C38 119.2(11) . . ?
C22 C16 H16 120.5 . . ?
C22 C16 C7 119.0(12) . . ?
C7 C16 H16 120.5 . . ?
C39 C38 C31 124.4(11) . . ?
C30 C38 C39 117.5(11) . . ?
C30 C38 C31 118.0(11) . . ?
O17 C37 H37A 109.5 . . ?
O17 C37 H37B 109.5 . . ?
O17 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C6 N2 Cu1 124.9(8) . . ?
C6 N2 C2 123.4(10) . . ?
C2 N2 Cu1 111.7(7) . . ?
H15A C15 H15B 108.4 . . ?
C8 C15 H15A 110.0 . . ?
C8 C15 H15B 110.0 . . ?
C8 C15 C3 108.6(11) . . ?
C3 C15 H15A 110.0 . . ?
C3 C15 H15B 110.0 . . ?
O4 C14 C19 126.9(10) . . ?
O4 C14 C18 112.1(10) . . ?
C19 C14 C18 121.0(12) . . ?
C43 C36 C41 124.0(11) . . ?
C43 C36 C27 119.5(12) . . ?
C27 C36 C41 116.5(11) . . ?
C40 C35 O16 125.0(11) . . ?
C40 C35 C39 122.3(13) . . ?
C39 C35 O16 112.7(11) . . ?
C17 C13 H13 118.4 . . ?
C5 C13 C17 123.3(12) . . ?
C5 C13 H13 118.4 . . ?
H34A C34 H34B 108.2 . . ?
C26 C34 H34A 109.8 . . ?
C26 C34 H34B 109.8 . . ?
C26 C34 C44 109.4(11) . . ?
C44 C34 H34A 109.8 . . ?
C44 C34 H34B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C2 C12 H12A 109.8 . . ?
C2 C12 H12B 109.8 . . ?
C2 C12 C1 109.3(11) . . ?
C1 C12 H12A 109.8 . . ?
C1 C12 H12B 109.8 . . ?
C42 C33 H33 118.6 . . ?
C27 C33 C42 122.8(13) . . ?
C27 C33 H33 118.6 . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
O3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C40 C32 H32 120.1 . . ?
C30 C32 C40 119.8(13) . . ?
C30 C32 H32 120.1 . . ?
C20 C10 C21 122.8(11) . . ?
C7 C10 C21 118.3(11) . . ?
C7 C10 C20 118.8(12) . . ?
N6 C31 C38 124.5(11) . . ?
N6 C31 H31 117.7 . . ?
C38 C31 H31 117.7 . . ?
O3 C9 C20 112.7(9) . . ?
C22 C9 O3 127.0(10) . . ?
C22 C9 C20 120.2(11) . . ?
C38 C30 H30 118.7 . . ?
C32 C30 C38 122.6(13) . . ?
C32 C30 H30 118.7 . . ?
O17 C29 C43 113.2(11) . . ?
C42 C29 O17 123.6(12) . . ?
C42 C29 C43 123.2(12) . . ?
N1 C8 C15 115.3(10) . . ?
N1 C8 H8 106.3 . . ?
N1 C8 C2 108.6(9) . . ?
C15 C8 H8 106.3 . . ?
C15 C8 C2 113.5(10) . . ?
C2 C8 H8 106.3 . . ?
C16 C7 H7 119.0 . . ?
C10 C7 C16 122.0(12) . . ?
C10 C7 H7 119.0 . . ?
H28A C28 H28B 108.1 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 C25 110.5(12) . . ?
C17 C6 H6 117.5 . . ?
N2 C6 C17 125.0(11) . . ?
N2 C6 H6 117.5 . . ?
C36 C27 H27 120.1 . . ?
C33 C27 C36 119.9(13) . . ?
C33 C27 H27 120.1 . . ?
C19 C5 H5 120.3 . . ?
C13 C5 C19 119.4(13) . . ?
C13 C5 H5 120.3 . . ?
O4 C4 H4A 109.5 . . ?
O4 C4 H4B 109.5 . . ?
O4 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N7 C26 C34 118.2(11) . . ?
N7 C26 H26 105.9 . . ?
N7 C26 C25 107.7(9) . . ?
C34 C26 H26 105.9 . . ?
C34 C26 C25 112.4(10) . . ?
C25 C26 H26 105.9 . . ?
N6 C25 C28 116.4(10) . . ?
N6 C25 C26 106.0(9) . . ?
N6 C25 H25 107.2 . . ?
C28 C25 C26 112.3(10) . . ?
C28 C25 H25 107.2 . . ?
C26 C25 H25 107.2 . . ?
C15 C3 H3A 109.1 . . ?
C15 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
C1 C3 C15 112.3(12) . . ?
C1 C3 H3A 109.1 . . ?
C1 C3 H3B 109.1 . . ?
N2 C2 C12 117.4(10) . . ?
N2 C2 C8 108.0(9) . . ?
N2 C2 H2 107.0 . . ?
C12 C2 C8 109.9(10) . . ?
C12 C2 H2 107.0 . . ?
C8 C2 H2 107.0 . . ?
O16 C24 H24A 109.5 . . ?
O16 C24 H24B 109.5 . . ?
O16 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C12 C1 H1A 108.6 . . ?
C12 C1 H1B 108.6 . . ?
C3 C1 C12 114.7(11) . . ?
C3 C1 H1A 108.6 . . ?
C3 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C28 C23 H23A 109.3 . . ?
C28 C23 H23B 109.3 . . ?
C28 C23 C44 111.5(11) . . ?
H23A C23 H23B 108.0 . . ?
C44 C23 H23A 109.3 . . ?
C44 C23 H23B 109.3 . . ?
C34 C44 C23 110.6(12) . . ?
C34 C44 H44A 109.5 . . ?
C34 C44 H44B 109.5 . . ?
C23 C44 H44A 109.5 . . ?
C23 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
N10 O23A Tb2 96(2) . . ?

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
Tb1 Cu1 O1 C20 158.1(11) . . . . ?
Tb1 O1 C20 C10 159.3(9) . . . . ?
Tb1 O1 C20 C9 -19.2(14) . . . . ?
Tb1 O6 N3 O5 3.5(12) . . . . ?
Tb1 O6 N3 O11 -175.7(13) . . . . ?
Tb1 O4 C14 C19 151.5(10) . . . . ?
Tb1 O4 C14 C18 -27.1(11) . . . . ?
Tb1 O3 C9 C22 -166.0(10) . . . . ?
Tb1 O3 C9 C20 14.7(12) . . . . ?
Tb1 O2 C18 C17 -147.3(9) . . . . ?
Tb1 O2 C18 C14 33.6(12) . . . . ?
Tb1 O9 N5 O10 3.3(12) . . . . ?
Tb1 O9 N5 O13 -174.0(13) . . . . ?
Tb1 O10 N5 O9 -3.1(11) . . . . ?
Tb1 O10 N5 O13 174.1(14) . . . . ?
Tb1 O7 N4 O8 -7.6(13) . . . . ?
Tb1 O7 N4 O12 174.7(13) . . . . ?
Tb1 O8 N4 O7 7.4(12) . . . . ?
Tb1 O8 N4 O12 -174.9(14) . . . . ?
Tb1 O5 N3 O6 -3.4(12) . . . . ?
Tb1 O5 N3 O11 175.8(14) . . . . ?
Tb2 O15 C43 C36 -160.8(9) . . . . ?
Tb2 O15 C43 C29 19.5(14) . . . . ?
Tb2 O14 C39 C38 146.0(9) . . . . ?
Tb2 O14 C39 C35 -32.4(14) . . . . ?
Tb2 O19 N8 O18 -2.2(15) . . . . ?
Tb2 O19 N8 O24 177.1(16) . . . . ?
Tb2 O17 C29 C43 -14.4(13) . . . . ?
Tb2 O17 C29 C42 164.8(10) . . . . ?
Tb2 O16 C35 C40 -151.3(11) . . . . ?
Tb2 O16 C35 C39 26.4(12) . . . . ?
Tb2 O22 N10 O23 -33(3) . . . . ?
Tb2 O22 N10 O26 168.6(15) . . . . ?
Tb2 O22 N10 O23A -1.1(19) . . . . ?
Tb2 O20 N9 O21 4.0(14) . . . . ?
Tb2 O20 N9 O25 -178.5(13) . . . . ?
Tb2 O18 N8 O19 2.2(14) . . . . ?
Tb2 O18 N8 O24 -177.1(17) . . . . ?
Tb2 O21 N9 O20 -3.8(13) . . . . ?
Tb2 O21 N9 O25 178.6(13) . . . . ?
Cu2 O15 C43 C36 -19.7(16) . . . . ?
Cu2 O15 C43 C29 160.5(8) . . . . ?
Cu2 O14 C39 C38 7.5(16) . . . . ?
Cu2 O14 C39 C35 -170.9(8) . . . . ?
Cu2 N7 C41 C36 1.2(17) . . . . ?
Cu2 N7 C26 C34 167.0(9) . . . . ?
Cu2 N7 C26 C25 38.3(11) . . . . ?
Cu2 N6 C31 C38 -1.1(18) . . . . ?
Cu2 N6 C25 C28 160.2(9) . . . . ?
Cu2 N6 C25 C26 34.6(10) . . . . ?
Cu1 O1 C20 C10 5.6(16) . . . . ?
Cu1 O1 C20 C9 -172.9(7) . . . . ?
Cu1 O2 C18 C17 -18.1(15) . . . . ?
Cu1 O2 C18 C14 162.8(7) . . . . ?
Cu1 N1 C21 C10 7.4(18) . . . . ?
Cu1 N1 C8 C15 158.2(9) . . . . ?
Cu1 N1 C8 C2 29.7(11) . . . . ?
Cu1 N2 C6 C17 5.1(17) . . . . ?
Cu1 N2 C2 C12 157.9(9) . . . . ?
Cu1 N2 C2 C8 33.0(11) . . . . ?
O1 C20 C10 C21 -7.5(19) . . . . ?
O1 C20 C10 C7 177.4(12) . . . . ?
O1 C20 C9 O3 0.9(14) . . . . ?
O1 C20 C9 C22 -178.5(10) . . . . ?
O15 C43 C36 C41 5.3(19) . . . . ?
O15 C43 C36 C27 -177.2(12) . . . . ?
O15 C43 C29 O17 -1.1(15) . . . . ?
O15 C43 C29 C42 179.7(11) . . . . ?
O14 C39 C38 C31 -3.6(19) . . . . ?
O14 C39 C38 C30 -179.2(12) . . . . ?
O14 C39 C35 O16 -0.6(15) . . . . ?
O14 C39 C35 C40 177.2(12) . . . . ?
O2 Cu1 O1 Tb1 21.7(4) . . . . ?
O2 Cu1 O1 C20 179.8(9) . . . . ?
O2 C18 C17 C13 180.0(11) . . . . ?
O2 C18 C17 C6 4.0(18) . . . . ?
O2 C18 C14 O4 -1.4(14) . . . . ?
O2 C18 C14 C19 179.9(11) . . . . ?
O22 N10 O23A Tb2 0.8(15) . . . . ?
N1 Cu1 O1 Tb1 -157.2(4) . . . . ?
N1 Cu1 O1 C20 0.9(9) . . . . ?
N1 C21 C10 C20 1(2) . . . . ?
N1 C21 C10 C7 175.7(13) . . . . ?
N1 C8 C2 N2 -39.9(12) . . . . ?
N1 C8 C2 C12 -169.2(10) . . . . ?
N7 C41 C36 C43 4.8(19) . . . . ?
N7 C41 C36 C27 -172.7(12) . . . . ?
N7 C26 C25 N6 -47.1(12) . . . . ?
N7 C26 C25 C28 -175.2(10) . . . . ?
C22 C16 C7 C10 2(2) . . . . ?
C21 N1 C8 C15 -26.2(16) . . . . ?
C21 N1 C8 C2 -154.7(11) . . . . ?
C21 C10 C7 C16 -173.4(13) . . . . ?
C43 C36 C27 C33 -3(2) . . . . ?
C42 C33 C27 C36 0(2) . . . . ?
C20 C10 C7 C16 2(2) . . . . ?
C41 N7 C26 C34 -10.9(17) . . . . ?
C41 N7 C26 C25 -139.6(11) . . . . ?
C41 C36 C27 C33 175.0(14) . . . . ?
C18 C17 C13 C5 1(2) . . . . ?
C18 C17 C6 N2 3.2(19) . . . . ?
C17 C18 C14 O4 179.4(10) . . . . ?
C17 C18 C14 C19 0.7(16) . . . . ?
C17 C13 C5 C19 0(2) . . . . ?
C40 C32 C30 C38 -1(2) . . . . ?
C39 C38 C31 N6 0(2) . . . . ?
C39 C38 C30 C32 2(2) . . . . ?
C16 C22 C9 O3 -178.6(12) . . . . ?
C16 C22 C9 C20 0.7(18) . . . . ?
C38 C39 C35 O16 -179.1(10) . . . . ?
C38 C39 C35 C40 -1.3(18) . . . . ?
C37 O17 C29 C43 -177.2(12) . . . . ?
C37 O17 C29 C42 2.0(18) . . . . ?
C15 C8 C2 N2 -169.4(10) . . . . ?
C15 C8 C2 C12 61.3(13) . . . . ?
C15 C3 C1 C12 -51.1(18) . . . . ?
O23 N10 O23A Tb2 138(3) . . . . ?
C14 C19 C5 C13 0(2) . . . . ?
C14 C18 C17 C13 -1.0(16) . . . . ?
C14 C18 C17 C6 -177.0(10) . . . . ?
C36 C43 C29 O17 179.1(11) . . . . ?
C36 C43 C29 C42 -0.1(18) . . . . ?
C35 C40 C32 C30 -1(2) . . . . ?
C35 C39 C38 C31 174.8(11) . . . . ?
C35 C39 C38 C30 -0.8(17) . . . . ?
C13 C17 C6 N2 -172.8(12) . . . . ?
C34 C26 C25 N6 -179.0(10) . . . . ?
C34 C26 C25 C28 52.9(14) . . . . ?
C33 C42 C29 O17 178.7(12) . . . . ?
C33 C42 C29 C43 -2.1(19) . . . . ?
C11 O3 C9 C22 -6.4(18) . . . . ?
C11 O3 C9 C20 174.3(10) . . . . ?
C32 C40 C35 O16 180.0(13) . . . . ?
C32 C40 C35 C39 2(2) . . . . ?
C10 C20 C9 O3 -177.8(10) . . . . ?
C10 C20 C9 C22 2.8(17) . . . . ?
C31 N6 C25 C28 -26.1(16) . . . . ?
C31 N6 C25 C26 -151.7(11) . . . . ?
C31 C38 C30 C32 -174.1(13) . . . . ?
C9 C22 C16 C7 -3(2) . . . . ?
C9 C20 C10 C21 171.0(11) . . . . ?
C9 C20 C10 C7 -4.1(18) . . . . ?
C30 C38 C31 N6 175.7(12) . . . . ?
C29 C43 C36 C41 -175.0(11) . . . . ?
C29 C43 C36 C27 2.5(17) . . . . ?
C29 C42 C33 C27 2(2) . . . . ?
C8 N1 C21 C10 -167.5(11) . . . . ?
C8 C15 C3 C1 50.3(16) . . . . ?
C28 C23 C44 C34 -59.7(17) . . . . ?
C6 C17 C13 C5 176.9(13) . . . . ?
C6 N2 C2 C12 -20.7(17) . . . . ?
C6 N2 C2 C8 -145.6(11) . . . . ?
C5 C19 C14 O4 -178.7(13) . . . . ?
C5 C19 C14 C18 -0.2(19) . . . . ?
C4 O4 C14 C19 2.3(18) . . . . ?
C4 O4 C14 C18 -176.3(11) . . . . ?
C26 N7 C41 C36 178.8(11) . . . . ?
C26 C34 C44 C23 57.3(16) . . . . ?
C25 N6 C31 C38 -173.8(11) . . . . ?
C25 C28 C23 C44 56.6(16) . . . . ?
C3 C15 C8 N1 177.6(11) . . . . ?
C3 C15 C8 C2 -56.3(14) . . . . ?
C2 N2 C6 C17 -176.5(11) . . . . ?
C2 C12 C1 C3 53.7(17) . . . . ?
O26 N10 O23A Tb2 -167(2) . . . . ?
C24 O16 C35 C40 -1.7(18) . . . . ?
C24 O16 C35 C39 176.1(11) . . . . ?
C1 C12 C2 N2 179.8(11) . . . . ?
C1 C12 C2 C8 -56.3(14) . . . . ?
C23 C28 C25 N6 -175.5(11) . . . . ?
C23 C28 C25 C26 -53.0(15) . . . . ?
C44 C34 C26 N7 179.2(11) . . . . ?
C44 C34 C26 C25 -54.3(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_7'
_database_code_depnum_ccdc_archive 'CCDC 1046381'
_audit_update_record             
;
2015-04-21 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H24 Cu Dy N5 O13'
_chemical_formula_weight         792.50

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   11.2976(6)
_cell_length_b                   15.2584(8)
_cell_length_c                   15.8897(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.251(3)
_cell_angle_gamma                90.00
_cell_volume                     2642.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    3.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7093
_exptl_absorpt_correction_T_max  0.8371
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17330
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0800
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         27.51
_reflns_number_total             9115
_reflns_number_gt                6548
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0175P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(16)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         9115
_refine_ls_number_parameters     762
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.0683
_refine_ls_wR_factor_gt          0.0599
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.35063(4) 0.24856(3) -0.51746(3) 0.03339(13) Uani 1 1 d . . .
Cu1 Cu 0.31123(11) 0.35705(10) -0.34669(8) 0.0340(3) Uani 1 1 d . . .
O1 O 0.3430(5) 0.2398(5) -0.3745(4) 0.0336(17) Uani 1 1 d . . .
O2 O 0.2509(6) 0.3667(5) -0.4704(4) 0.0349(17) Uani 1 1 d . . .
O3 O 0.3963(6) 0.1008(5) -0.4453(4) 0.0355(19) Uani 1 1 d . . .
O4 O 0.2291(7) 0.3553(6) -0.6316(5) 0.038(2) Uani 1 1 d . . .
O5 O 0.1484(6) 0.1856(5) -0.5166(5) 0.0431(19) Uani 1 1 d . . .
O6 O 0.2200(7) 0.1526(8) -0.6255(5) 0.054(2) Uani 1 1 d . . .
O8 O 0.4813(7) 0.3165(6) -0.6050(5) 0.048(2) Uani 1 1 d . . .
O7 O 0.4606(8) 0.1774(7) -0.6111(6) 0.061(3) Uani 1 1 d . . .
O10 O 0.4964(7) 0.3672(5) -0.4278(5) 0.048(2) Uani 1 1 d . . .
O9 O 0.5665(6) 0.2392(7) -0.4384(5) 0.052(2) Uani 1 1 d . . .
O11 O 0.0470(8) 0.0944(7) -0.6127(6) 0.078(3) Uani 1 1 d . . .
O12 O 0.5901(7) 0.2405(8) -0.6707(6) 0.093(3) Uani 1 1 d . . .
O13 O 0.6903(8) 0.3413(8) -0.3677(6) 0.084(3) Uani 1 1 d . . .
N1 N 0.3765(7) 0.3411(6) -0.2234(5) 0.030(2) Uani 1 1 d . . .
N2 N 0.2818(7) 0.4753(5) -0.3226(5) 0.032(2) Uani 1 1 d . . .
N3 N 0.1341(9) 0.1419(8) -0.5863(5) 0.045(2) Uani 1 1 d . . .
N4 N 0.5135(8) 0.2444(10) -0.6297(5) 0.051(3) Uani 1 1 d . . .
N5 N 0.5882(9) 0.3170(9) -0.4083(7) 0.057(3) Uani 1 1 d . . .
C1 C 0.2214(10) 0.3434(9) -0.7251(6) 0.052(3) Uani 1 1 d . . .
H1A H 0.1426 0.3629 -0.7594 0.077 Uiso 1 1 calc R . .
H1B H 0.2319 0.2826 -0.7367 0.077 Uiso 1 1 calc R . .
H1C H 0.2847 0.3771 -0.7401 0.077 Uiso 1 1 calc R . .
C2 C 0.2241(9) 0.6010(7) -0.5262(7) 0.039(3) Uani 1 1 d . . .
H2A H 0.2221 0.6561 -0.5015 0.047 Uiso 1 1 calc R . .
C3 C 0.2930(8) 0.4894(6) -0.2285(5) 0.035(2) Uani 1 1 d . . .
H3A H 0.2154 0.4716 -0.2169 0.042 Uiso 1 1 calc R . .
C4 C 0.2232(9) 0.4366(8) -0.6049(6) 0.034(3) Uani 1 1 d . . .
C5 C 0.3926(9) 0.4277(7) -0.1788(6) 0.034(2) Uani 1 1 d . . .
H5A H 0.4714 0.4515 -0.1831 0.041 Uiso 1 1 calc R . .
C6 C 0.2383(8) 0.5252(7) -0.4737(6) 0.032(2) Uani 1 1 d . . .
C7 C 0.2555(8) 0.5379(7) -0.3786(6) 0.034(2) Uani 1 1 d . . .
H7A H 0.2469 0.5941 -0.3584 0.040 Uiso 1 1 calc R . .
C8 C 0.4228(8) 0.1859(8) -0.2273(7) 0.032(3) Uani 1 1 d . . .
C9 C 0.2094(9) 0.5123(8) -0.6523(7) 0.039(3) Uani 1 1 d . . .
H9A H 0.1971 0.5090 -0.7124 0.047 Uiso 1 1 calc R . .
C10 C 0.2132(10) 0.5930(9) -0.6137(8) 0.052(3) Uani 1 1 d . . .
H10A H 0.2084 0.6433 -0.6476 0.062 Uiso 1 1 calc R . .
C11 C 0.3964(8) 0.1781(7) -0.3183(7) 0.029(3) Uani 1 1 d . . .
C12 C 0.4251(9) 0.0985(8) -0.3535(6) 0.033(3) Uani 1 1 d . . .
C13 C 0.2362(8) 0.4449(7) -0.5130(6) 0.028(2) Uani 1 1 d . . .
C14 C 0.4144(8) 0.2678(9) -0.1845(7) 0.036(3) Uani 1 1 d . . .
H14A H 0.4381 0.2682 -0.1239 0.043 Uiso 1 1 calc R . .
C15 C 0.4322(10) 0.0259(8) -0.4892(8) 0.051(3) Uani 1 1 d . . .
H15A H 0.3816 -0.0235 -0.4846 0.076 Uiso 1 1 calc R . .
H15B H 0.5166 0.0118 -0.4625 0.076 Uiso 1 1 calc R . .
H15C H 0.4222 0.0397 -0.5496 0.076 Uiso 1 1 calc R . .
C16 C 0.3297(10) 0.5824(7) -0.0946(6) 0.048(3) Uani 1 1 d . . .
H16A H 0.3527 0.6406 -0.0715 0.058 Uiso 1 1 calc R . .
H16B H 0.2490 0.5697 -0.0871 0.058 Uiso 1 1 calc R . .
C17 C 0.4181(11) 0.5184(8) -0.0433(6) 0.057(3) Uani 1 1 d . . .
H17A H 0.4110 0.5175 0.0162 0.069 Uiso 1 1 calc R . .
H17B H 0.5008 0.5368 -0.0419 0.069 Uiso 1 1 calc R . .
C18 C 0.3217(10) 0.5825(8) -0.1939(6) 0.041(3) Uani 1 1 d . . .
H18A H 0.2578 0.6223 -0.2244 0.049 Uiso 1 1 calc R . .
H18B H 0.3990 0.6019 -0.2034 0.049 Uiso 1 1 calc R . .
C19 C 0.3961(10) 0.4253(8) -0.0820(6) 0.041(3) Uani 1 1 d . . .
H19A H 0.4614 0.3866 -0.0512 0.050 Uiso 1 1 calc R . .
H19B H 0.3190 0.4027 -0.0750 0.050 Uiso 1 1 calc R . .
C20 C 0.4771(9) 0.0303(9) -0.3030(7) 0.044(3) Uani 1 1 d . . .
H20A H 0.4974 -0.0204 -0.3284 0.052 Uiso 1 1 calc R . .
C21 C 0.4738(10) 0.1143(8) -0.1760(7) 0.044(3) Uani 1 1 d . . .
H21A H 0.4906 0.1193 -0.1157 0.053 Uiso 1 1 calc R . .
C22 C 0.5004(10) 0.0362(9) -0.2112(8) 0.051(3) Uani 1 1 d . . .
H22A H 0.5328 -0.0111 -0.1756 0.061 Uiso 1 1 calc R . .
Dy2 Dy 0.17060(4) 0.15574(3) 0.01947(3) 0.03785(15) Uani 1 1 d . . .
Cu2 Cu 0.18065(12) 0.04047(10) -0.15187(8) 0.0372(3) Uani 1 1 d . . .
O15 O 0.1749(5) 0.1611(6) -0.1251(4) 0.0380(17) Uani 1 1 d . . .
O14 O 0.2395(6) 0.0281(5) -0.0276(4) 0.0398(19) Uani 1 1 d . . .
O17 O 0.1180(7) 0.3015(5) -0.0567(5) 0.042(2) Uani 1 1 d . . .
O16 O 0.2966(7) 0.0447(6) 0.1362(5) 0.043(2) Uani 1 1 d . . .
O23 O -0.0247(9) 0.0256(7) -0.1169(7) 0.110(4) Uani 1 1 d . . .
O22 O -0.0403(7) 0.1522(8) -0.0586(5) 0.073(3) Uani 1 1 d . . .
O18 O 0.3790(7) 0.2001(5) 0.0223(5) 0.050(2) Uani 1 1 d . . .
O19 O 0.3016(7) 0.2546(9) 0.1199(5) 0.059(2) Uani 1 1 d . . .
O21 O 0.0486(7) 0.0728(7) 0.1036(6) 0.057(2) Uani 1 1 d . . .
O20 O 0.0606(7) 0.2151(6) 0.1174(5) 0.057(3) Uani 1 1 d . . .
O26 O -0.1964(8) 0.0760(8) -0.1167(7) 0.098(4) Uani 1 1 d . . .
O24 O 0.4813(9) 0.2986(7) 0.1135(6) 0.090(4) Uani 1 1 d . . .
O25 O -0.0521(7) 0.1422(8) 0.1848(5) 0.079(3) Uani 1 1 d . . .
N7 N 0.1474(7) 0.0587(6) -0.2752(5) 0.034(2) Uani 1 1 d . . .
N6 N 0.1714(7) -0.0829(5) -0.1761(5) 0.0322(19) Uani 1 1 d . . .
N10 N -0.0879(10) 0.0850(8) -0.0958(7) 0.051(3) Uani 1 1 d . . .
N8 N 0.3904(9) 0.2524(9) 0.0857(6) 0.056(3) Uani 1 1 d . . .
N9 N 0.0184(8) 0.1425(9) 0.1379(6) 0.052(3) Uani 1 1 d . . .
C23 C 0.1206(9) -0.0981(6) -0.2719(5) 0.035(2) Uani 1 1 d . . .
H23A H 0.0315 -0.0909 -0.2848 0.042 Uiso 1 1 calc R . .
C24 C 0.0085(10) 0.3569(9) -0.2890(8) 0.053(3) Uani 1 1 d . . .
H24A H -0.0280 0.4022 -0.3259 0.063 Uiso 1 1 calc R . .
C25 C 0.2440(9) -0.2059(8) 0.0275(8) 0.047(3) Uani 1 1 d . . .
H25A H 0.2300 -0.2610 0.0018 0.057 Uiso 1 1 calc R . .
C26 C 0.2332(8) -0.1304(7) -0.0254(6) 0.032(2) Uani 1 1 d . . .
C27 C 0.0383(10) 0.2816(9) -0.3252(8) 0.050(4) Uani 1 1 d . . .
H27A H 0.0223 0.2769 -0.3855 0.059 Uiso 1 1 calc R . .
C28 C 0.0932(9) 0.2109(7) -0.2716(6) 0.032(3) Uani 1 1 d . . .
C29 C 0.0300(9) 0.3688(9) -0.1997(8) 0.048(3) Uani 1 1 d . . .
H29A H 0.0084 0.4204 -0.1763 0.057 Uiso 1 1 calc R . .
C30 C 0.1691(9) -0.0232(7) -0.3168(5) 0.031(2) Uani 1 1 d . . .
H30A H 0.2582 -0.0308 -0.3036 0.038 Uiso 1 1 calc R . .
C31 C 0.1936(8) -0.1453(7) -0.1195(6) 0.041(3) Uani 1 1 d . . .
H31A H 0.1839 -0.2028 -0.1395 0.049 Uiso 1 1 calc R . .
C32 C 0.2753(11) -0.1983(8) 0.1178(7) 0.048(3) Uani 1 1 d . . .
H32A H 0.2884 -0.2483 0.1526 0.057 Uiso 1 1 calc R . .
C33 C 0.1204(9) 0.2221(7) -0.1806(7) 0.032(3) Uani 1 1 d . . .
C34 C 0.2870(9) -0.1164(9) 0.1557(7) 0.040(3) Uani 1 1 d . . .
H34A H 0.3009 -0.1107 0.2158 0.048 Uiso 1 1 calc R . .
C35 C 0.0864(9) 0.2988(8) -0.1463(8) 0.036(3) Uani 1 1 d . . .
C36 C 0.2779(9) -0.0426(8) 0.1036(7) 0.032(3) Uani 1 1 d . . .
C37 C 0.2504(8) -0.0472(8) 0.0148(7) 0.031(3) Uani 1 1 d . . .
C38 C 0.1122(8) 0.1305(8) -0.3143(7) 0.032(3) Uani 1 1 d . . .
H38A H 0.0976 0.1313 -0.3747 0.039 Uiso 1 1 calc R . .
C39 C 0.0805(11) 0.3778(9) -0.0162(7) 0.050(3) Uani 1 1 d . . .
H39A H 0.1158 0.4294 -0.0344 0.075 Uiso 1 1 calc R . .
H39B H 0.1082 0.3723 0.0461 0.075 Uiso 1 1 calc R . .
H39C H -0.0073 0.3824 -0.0335 0.075 Uiso 1 1 calc R . .
C40 C 0.0949(10) -0.1908(7) -0.4044(6) 0.051(3) Uani 1 1 d . . .
H40A H 0.0060 -0.1875 -0.4196 0.062 Uiso 1 1 calc R . .
H40B H 0.1176 -0.2464 -0.4254 0.062 Uiso 1 1 calc R . .
C41 C 0.1448(11) -0.1165(9) -0.4482(7) 0.057(3) Uani 1 1 d . . .
H41A H 0.2326 -0.1241 -0.4384 0.068 Uiso 1 1 calc R . .
H41B H 0.1079 -0.1192 -0.5106 0.068 Uiso 1 1 calc R . .
C42 C 0.1441(10) -0.1866(8) -0.3069(7) 0.046(3) Uani 1 1 d . . .
H42A H 0.2317 -0.1979 -0.2913 0.055 Uiso 1 1 calc R . .
H42B H 0.1055 -0.2317 -0.2803 0.055 Uiso 1 1 calc R . .
C43 C 0.1205(10) -0.0277(8) -0.4153(6) 0.040(3) Uani 1 1 d . . .
H43A H 0.0330 -0.0164 -0.4317 0.048 Uiso 1 1 calc R . .
H43B H 0.1600 0.0169 -0.4419 0.048 Uiso 1 1 calc R . .
C44 C 0.3153(10) 0.0581(9) 0.2269(7) 0.058(4) Uani 1 1 d . . .
H44A H 0.3881 0.0278 0.2580 0.087 Uiso 1 1 calc R . .
H44B H 0.2460 0.0359 0.2446 0.087 Uiso 1 1 calc R . .
H44C H 0.3244 0.1196 0.2395 0.087 Uiso 1 1 calc R . .


_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
Dy1 O1 2.300(6) . ?
Dy1 O2 2.350(7) . ?
Dy1 O7 2.430(8) . ?
Dy1 O9 2.436(7) . ?
Dy1 O6 2.436(9) . ?
Dy1 O5 2.482(7) . ?
Dy1 O8 2.504(7) . ?
Dy1 O3 2.521(7) . ?
Dy1 O4 2.553(8) . ?
Dy1 O10 2.605(8) . ?
Dy1 N4 2.880(9) . ?
Dy1 N3 2.901(10) . ?
Cu1 N2 1.892(8) . ?
Cu1 O1 1.899(8) . ?
Cu1 O2 1.909(7) . ?
Cu1 N1 1.919(8) . ?
O1 C11 1.329(12) . ?
O2 C13 1.360(12) . ?
O3 C12 1.409(11) . ?
O3 C15 1.451(12) . ?
O4 C4 1.320(14) . ?
O4 C1 1.476(11) . ?
O5 N3 1.266(11) . ?
O6 N3 1.293(10) . ?
O8 N4 1.253(14) . ?
O7 N4 1.258(14) . ?
O10 N5 1.261(12) . ?
O9 N5 1.279(14) . ?
O11 N3 1.206(11) . ?
O12 N4 1.214(9) . ?
O13 N5 1.221(11) . ?
N1 C14 1.294(14) . ?
N1 C5 1.488(12) . ?
N2 C7 1.286(11) . ?
N2 C3 1.482(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C10 1.369(14) . ?
C2 C6 1.411(14) . ?
C2 H2A 0.9300 . ?
C3 C5 1.520(12) . ?
C3 C18 1.528(13) . ?
C3 H3A 0.9800 . ?
C4 C9 1.364(16) . ?
C4 C13 1.434(13) . ?
C5 C19 1.529(12) . ?
C5 H5A 0.9800 . ?
C6 C13 1.373(14) . ?
C6 C7 1.484(12) . ?
C7 H7A 0.9300 . ?
C8 C21 1.394(15) . ?
C8 C11 1.401(13) . ?
C8 C14 1.439(16) . ?
C9 C10 1.371(16) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.410(14) . ?
C12 C20 1.351(15) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.479(14) . ?
C16 C18 1.557(12) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C19 1.542(15) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C22 1.414(14) . ?
C20 H20A 0.9300 . ?
C21 C22 1.384(16) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
Dy2 O14 2.295(7) . ?
Dy2 O15 2.312(6) . ?
Dy2 O22 2.380(8) . ?
Dy2 O19 2.402(10) . ?
Dy2 O20 2.410(7) . ?
Dy2 O18 2.439(7) . ?
Dy2 O21 2.501(9) . ?
Dy2 O17 2.527(8) . ?
Dy2 O16 2.636(8) . ?
Dy2 N8 2.842(11) . ?
Dy2 N9 2.871(10) . ?
Dy2 Cu2 3.2683(14) . ?
Cu2 O15 1.893(9) . ?
Cu2 N7 1.915(8) . ?
Cu2 N6 1.919(8) . ?
Cu2 O14 1.920(7) . ?
O15 C33 1.319(12) . ?
O14 C37 1.321(12) . ?
O17 C35 1.374(13) . ?
O17 C39 1.446(13) . ?
O16 C44 1.415(11) . ?
O16 C36 1.425(13) . ?
O23 N10 1.252(12) . ?
O22 N10 1.234(14) . ?
O18 N8 1.265(12) . ?
O19 N8 1.260(11) . ?
O21 N9 1.282(14) . ?
O20 N9 1.281(14) . ?
O26 N10 1.191(11) . ?
O24 N8 1.227(12) . ?
O25 N9 1.226(10) . ?
N7 C38 1.271(13) . ?
N7 C30 1.464(12) . ?
N6 C31 1.289(12) . ?
N6 C23 1.496(10) . ?
C23 C42 1.510(13) . ?
C23 C30 1.523(11) . ?
C23 H23A 0.9800 . ?
C24 C27 1.366(16) . ?
C24 C29 1.386(15) . ?
C24 H24A 0.9300 . ?
C25 C32 1.390(15) . ?
C25 C26 1.413(14) . ?
C25 H25A 0.9300 . ?
C26 C37 1.410(14) . ?
C26 C31 1.462(13) . ?
C27 C28 1.412(15) . ?
C27 H27A 0.9300 . ?
C28 C33 1.407(13) . ?
C28 C38 1.445(15) . ?
C29 C35 1.409(16) . ?
C29 H29A 0.9300 . ?
C30 C43 1.519(12) . ?
C30 H30A 0.9800 . ?
C31 H31A 0.9300 . ?
C32 C34 1.378(16) . ?
C32 H32A 0.9300 . ?
C33 C35 1.387(14) . ?
C34 C36 1.385(15) . ?
C34 H34A 0.9300 . ?
C36 C37 1.366(13) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C42 1.503(13) . ?
C40 C41 1.515(14) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C43 1.502(16) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O2 65.4(2) . . ?
O1 Dy1 O7 137.5(3) . . ?
O2 Dy1 O7 154.5(3) . . ?
O1 Dy1 O9 77.3(2) . . ?
O2 Dy1 O9 112.3(3) . . ?
O7 Dy1 O9 71.7(3) . . ?
O1 Dy1 O6 119.2(3) . . ?
O2 Dy1 O6 115.7(3) . . ?
O7 Dy1 O6 67.2(3) . . ?
O9 Dy1 O6 131.8(3) . . ?
O1 Dy1 O5 72.4(2) . . ?
O2 Dy1 O5 77.1(2) . . ?
O7 Dy1 O5 116.7(3) . . ?
O9 Dy1 O5 140.6(3) . . ?
O6 Dy1 O5 51.9(2) . . ?
O1 Dy1 O8 138.9(3) . . ?
O2 Dy1 O8 105.2(3) . . ?
O7 Dy1 O8 51.2(3) . . ?
O9 Dy1 O8 69.8(3) . . ?
O6 Dy1 O8 101.2(3) . . ?
O5 Dy1 O8 147.3(2) . . ?
O1 Dy1 O3 63.6(2) . . ?
O2 Dy1 O3 126.8(2) . . ?
O7 Dy1 O3 78.6(3) . . ?
O9 Dy1 O3 69.9(3) . . ?
O6 Dy1 O3 78.3(3) . . ?
O5 Dy1 O3 74.3(2) . . ?
O8 Dy1 O3 122.9(3) . . ?
O1 Dy1 O4 125.9(2) . . ?
O2 Dy1 O4 61.6(2) . . ?
O7 Dy1 O4 96.7(3) . . ?
O9 Dy1 O4 133.0(3) . . ?
O6 Dy1 O4 76.7(3) . . ?
O5 Dy1 O4 85.8(2) . . ?
O8 Dy1 O4 68.1(3) . . ?
O3 Dy1 O4 154.3(2) . . ?
O1 Dy1 O10 71.5(2) . . ?
O2 Dy1 O10 65.2(2) . . ?
O7 Dy1 O10 107.1(3) . . ?
O9 Dy1 O10 49.9(3) . . ?
O6 Dy1 O10 169.0(3) . . ?
O5 Dy1 O10 135.8(2) . . ?
O8 Dy1 O10 68.7(2) . . ?
O3 Dy1 O10 110.4(2) . . ?
O4 Dy1 O10 95.2(3) . . ?
O1 Dy1 N4 143.7(2) . . ?
O2 Dy1 N4 130.7(3) . . ?
O7 Dy1 N4 25.7(3) . . ?
O9 Dy1 N4 66.5(2) . . ?
O6 Dy1 N4 85.3(3) . . ?
O5 Dy1 N4 137.2(3) . . ?
O8 Dy1 N4 25.7(3) . . ?
O3 Dy1 N4 100.0(3) . . ?
O4 Dy1 N4 83.5(3) . . ?
O10 Dy1 N4 86.5(3) . . ?
O1 Dy1 N3 95.3(2) . . ?
O2 Dy1 N3 97.1(3) . . ?
O7 Dy1 N3 92.0(3) . . ?
O9 Dy1 N3 142.4(3) . . ?
O6 Dy1 N3 26.2(2) . . ?
O5 Dy1 N3 25.7(2) . . ?
O8 Dy1 N3 125.7(3) . . ?
O3 Dy1 N3 73.8(3) . . ?
O4 Dy1 N3 81.2(3) . . ?
O10 Dy1 N3 160.9(3) . . ?
N4 Dy1 N3 111.5(3) . . ?
N2 Cu1 O1 177.8(3) . . ?
N2 Cu1 O2 95.8(3) . . ?
O1 Cu1 O2 82.6(3) . . ?
N2 Cu1 N1 87.4(4) . . ?
O1 Cu1 N1 94.2(3) . . ?
O2 Cu1 N1 176.7(4) . . ?
N2 Cu1 Dy1 135.4(2) . . ?
O1 Cu1 Dy1 42.55(19) . . ?
O2 Cu1 Dy1 44.2(2) . . ?
N1 Cu1 Dy1 132.5(3) . . ?
C11 O1 Cu1 126.3(6) . . ?
C11 O1 Dy1 125.2(6) . . ?
Cu1 O1 Dy1 103.5(3) . . ?
C13 O2 Cu1 123.0(7) . . ?
C13 O2 Dy1 121.3(6) . . ?
Cu1 O2 Dy1 101.4(3) . . ?
C12 O3 C15 117.4(8) . . ?
C12 O3 Dy1 117.2(6) . . ?
C15 O3 Dy1 122.4(6) . . ?
C4 O4 C1 116.4(9) . . ?
C4 O4 Dy1 115.8(6) . . ?
C1 O4 Dy1 121.0(7) . . ?
N3 O5 Dy1 96.0(6) . . ?
N3 O6 Dy1 97.4(7) . . ?
N4 O8 Dy1 94.1(7) . . ?
N4 O7 Dy1 97.6(7) . . ?
N5 O10 Dy1 94.2(7) . . ?
N5 O9 Dy1 101.9(7) . . ?
C14 N1 C5 123.8(9) . . ?
C14 N1 Cu1 125.9(8) . . ?
C5 N1 Cu1 109.8(6) . . ?
C7 N2 C3 122.2(8) . . ?
C7 N2 Cu1 126.1(7) . . ?
C3 N2 Cu1 111.7(6) . . ?
O11 N3 O5 121.7(9) . . ?
O11 N3 O6 123.7(10) . . ?
O5 N3 O6 114.6(10) . . ?
O11 N3 Dy1 177.0(9) . . ?
O5 N3 Dy1 58.3(5) . . ?
O6 N3 Dy1 56.4(6) . . ?
O12 N4 O8 121.1(15) . . ?
O12 N4 O7 122.4(14) . . ?
O8 N4 O7 116.4(8) . . ?
O12 N4 Dy1 174.3(8) . . ?
O8 N4 Dy1 60.2(5) . . ?
O7 N4 Dy1 56.8(5) . . ?
O13 N5 O10 123.2(13) . . ?
O13 N5 O9 122.7(12) . . ?
O10 N5 O9 114.0(10) . . ?
O4 C1 H1A 109.5 . . ?
O4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C10 C2 C6 119.6(10) . . ?
C10 C2 H2A 120.2 . . ?
C6 C2 H2A 120.2 . . ?
N2 C3 C5 106.8(7) . . ?
N2 C3 C18 116.9(8) . . ?
C5 C3 C18 109.3(7) . . ?
N2 C3 H3A 107.8 . . ?
C5 C3 H3A 107.8 . . ?
C18 C3 H3A 107.8 . . ?
O4 C4 C9 128.8(9) . . ?
O4 C4 C13 114.2(10) . . ?
C9 C4 C13 117.0(11) . . ?
N1 C5 C3 108.8(7) . . ?
N1 C5 C19 115.1(8) . . ?
C3 C5 C19 110.9(8) . . ?
N1 C5 H5A 107.2 . . ?
C3 C5 H5A 107.2 . . ?
C19 C5 H5A 107.2 . . ?
C13 C6 C2 118.4(9) . . ?
C13 C6 C7 124.2(9) . . ?
C2 C6 C7 117.4(10) . . ?
N2 C7 C6 123.5(9) . . ?
N2 C7 H7A 118.2 . . ?
C6 C7 H7A 118.2 . . ?
C21 C8 C11 118.7(11) . . ?
C21 C8 C14 118.2(10) . . ?
C11 C8 C14 122.6(10) . . ?
C4 C9 C10 121.9(11) . . ?
C4 C9 H9A 119.1 . . ?
C10 C9 H9A 119.1 . . ?
C2 C10 C9 121.1(11) . . ?
C2 C10 H10A 119.4 . . ?
C9 C10 H10A 119.4 . . ?
O1 C11 C8 124.6(10) . . ?
O1 C11 C12 117.0(9) . . ?
C8 C11 C12 118.3(10) . . ?
C20 C12 O3 125.5(10) . . ?
C20 C12 C11 122.4(10) . . ?
O3 C12 C11 112.1(9) . . ?
O2 C13 C6 124.7(9) . . ?
O2 C13 C4 113.4(10) . . ?
C6 C13 C4 121.8(10) . . ?
N1 C14 C8 125.4(10) . . ?
N1 C14 H14A 117.3 . . ?
C8 C14 H14A 117.3 . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 114.2(8) . . ?
C17 C16 H16A 108.7 . . ?
C18 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C18 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C16 C17 C19 111.9(9) . . ?
C16 C17 H17A 109.2 . . ?
C19 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C19 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C3 C18 C16 108.2(8) . . ?
C3 C18 H18A 110.0 . . ?
C16 C18 H18A 110.0 . . ?
C3 C18 H18B 110.0 . . ?
C16 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
C5 C19 C17 109.7(9) . . ?
C5 C19 H19A 109.7 . . ?
C17 C19 H19A 109.7 . . ?
C5 C19 H19B 109.7 . . ?
C17 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C12 C20 C22 119.9(12) . . ?
C12 C20 H20A 120.0 . . ?
C22 C20 H20A 120.0 . . ?
C22 C21 C8 122.6(11) . . ?
C22 C21 H21A 118.7 . . ?
C8 C21 H21A 118.7 . . ?
C21 C22 C20 118.0(11) . . ?
C21 C22 H22A 121.0 . . ?
C20 C22 H22A 121.0 . . ?
O14 Dy2 O15 66.9(3) . . ?
O14 Dy2 O22 100.9(3) . . ?
O15 Dy2 O22 76.3(3) . . ?
O14 Dy2 O19 123.2(3) . . ?
O15 Dy2 O19 117.9(3) . . ?
O22 Dy2 O19 135.9(4) . . ?
O14 Dy2 O20 143.7(3) . . ?
O15 Dy2 O20 141.1(3) . . ?
O22 Dy2 O20 74.3(3) . . ?
O19 Dy2 O20 70.6(3) . . ?
O14 Dy2 O18 80.4(3) . . ?
O15 Dy2 O18 74.7(2) . . ?
O22 Dy2 O18 147.7(3) . . ?
O19 Dy2 O18 52.4(3) . . ?
O20 Dy2 O18 122.9(3) . . ?
O14 Dy2 O21 91.5(3) . . ?
O15 Dy2 O21 135.0(3) . . ?
O22 Dy2 O21 69.5(3) . . ?
O19 Dy2 O21 107.0(3) . . ?
O20 Dy2 O21 52.8(3) . . ?
O18 Dy2 O21 142.7(3) . . ?
O14 Dy2 O17 130.4(2) . . ?
O15 Dy2 O17 63.7(3) . . ?
O22 Dy2 O17 72.2(3) . . ?
O19 Dy2 O17 78.0(3) . . ?
O20 Dy2 O17 83.2(3) . . ?
O18 Dy2 O17 82.5(2) . . ?
O21 Dy2 O17 127.5(3) . . ?
O14 Dy2 O16 61.1(2) . . ?
O15 Dy2 O16 125.0(3) . . ?
O22 Dy2 O16 129.3(3) . . ?
O19 Dy2 O16 79.2(3) . . ?
O20 Dy2 O16 93.5(3) . . ?
O18 Dy2 O16 79.9(2) . . ?
O21 Dy2 O16 64.5(3) . . ?
O17 Dy2 O16 156.6(2) . . ?
O14 Dy2 N8 102.9(3) . . ?
O15 Dy2 N8 96.0(3) . . ?
O22 Dy2 N8 149.6(4) . . ?
O19 Dy2 N8 26.1(3) . . ?
O20 Dy2 N8 96.6(3) . . ?
O18 Dy2 N8 26.3(2) . . ?
O21 Dy2 N8 128.0(3) . . ?
O17 Dy2 N8 78.1(3) . . ?
O16 Dy2 N8 79.4(3) . . ?
O14 Dy2 N9 117.8(3) . . ?
O15 Dy2 N9 145.7(2) . . ?
O22 Dy2 N9 69.5(3) . . ?
O19 Dy2 N9 88.8(3) . . ?
O20 Dy2 N9 26.3(3) . . ?
O18 Dy2 N9 138.5(3) . . ?
O21 Dy2 N9 26.5(3) . . ?
O17 Dy2 N9 105.7(3) . . ?
O16 Dy2 N9 78.4(3) . . ?
N8 Dy2 N9 114.2(3) . . ?
O14 Dy2 Cu2 35.16(17) . . ?
O15 Dy2 Cu2 34.6(2) . . ?
O22 Dy2 Cu2 78.6(2) . . ?
O19 Dy2 Cu2 137.81(18) . . ?
O20 Dy2 Cu2 151.3(2) . . ?
O18 Dy2 Cu2 85.40(19) . . ?
O21 Dy2 Cu2 108.5(2) . . ?
O17 Dy2 Cu2 97.48(17) . . ?
O16 Dy2 Cu2 96.29(18) . . ?
N8 Dy2 Cu2 111.7(2) . . ?
N9 Dy2 Cu2 131.8(2) . . ?
O15 Cu2 N7 94.6(3) . . ?
O15 Cu2 N6 174.4(3) . . ?
N7 Cu2 N6 87.2(4) . . ?
O15 Cu2 O14 83.6(3) . . ?
N7 Cu2 O14 171.1(3) . . ?
N6 Cu2 O14 95.5(3) . . ?
O15 Cu2 Dy2 43.88(18) . . ?
N7 Cu2 Dy2 137.2(3) . . ?
N6 Cu2 Dy2 133.1(2) . . ?
O14 Cu2 Dy2 43.5(2) . . ?
C33 O15 Cu2 125.0(6) . . ?
C33 O15 Dy2 124.1(6) . . ?
Cu2 O15 Dy2 101.5(3) . . ?
C37 O14 Cu2 124.8(7) . . ?
C37 O14 Dy2 124.5(6) . . ?
Cu2 O14 Dy2 101.3(3) . . ?
C35 O17 C39 117.3(8) . . ?
C35 O17 Dy2 115.7(7) . . ?
C39 O17 Dy2 123.7(6) . . ?
C44 O16 C36 118.2(9) . . ?
C44 O16 Dy2 122.1(7) . . ?
C36 O16 Dy2 110.2(6) . . ?
N10 O22 Dy2 121.2(9) . . ?
N8 O18 Dy2 94.9(6) . . ?
N8 O19 Dy2 96.8(8) . . ?
N9 O21 Dy2 93.0(7) . . ?
N9 O20 Dy2 97.4(7) . . ?
C38 N7 C30 125.7(9) . . ?
C38 N7 Cu2 125.2(8) . . ?
C30 N7 Cu2 109.1(6) . . ?
C31 N6 C23 123.2(8) . . ?
C31 N6 Cu2 126.5(7) . . ?
C23 N6 Cu2 110.0(5) . . ?
O26 N10 O22 121.0(11) . . ?
O26 N10 O23 117.4(12) . . ?
O22 N10 O23 121.5(11) . . ?
O24 N8 O19 121.0(12) . . ?
O24 N8 O18 123.3(10) . . ?
O19 N8 O18 115.7(10) . . ?
O24 N8 Dy2 176.2(11) . . ?
O19 N8 Dy2 57.0(6) . . ?
O18 N8 Dy2 58.8(5) . . ?
O25 N9 O20 120.2(13) . . ?
O25 N9 O21 123.0(14) . . ?
O20 N9 O21 116.8(9) . . ?
O25 N9 Dy2 174.9(10) . . ?
O20 N9 Dy2 56.3(5) . . ?
O21 N9 Dy2 60.5(6) . . ?
N6 C23 C42 117.1(8) . . ?
N6 C23 C30 105.7(7) . . ?
C42 C23 C30 112.2(7) . . ?
N6 C23 H23A 107.1 . . ?
C42 C23 H23A 107.1 . . ?
C30 C23 H23A 107.1 . . ?
C27 C24 C29 123.0(12) . . ?
C27 C24 H24A 118.5 . . ?
C29 C24 H24A 118.5 . . ?
C32 C25 C26 120.4(11) . . ?
C32 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C37 C26 C25 119.0(10) . . ?
C37 C26 C31 124.9(10) . . ?
C25 C26 C31 115.9(10) . . ?
C24 C27 C28 120.4(11) . . ?
C24 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C33 C28 C27 118.0(11) . . ?
C33 C28 C38 124.5(10) . . ?
C27 C28 C38 117.5(9) . . ?
C24 C29 C35 116.5(12) . . ?
C24 C29 H29A 121.7 . . ?
C35 C29 H29A 121.7 . . ?
N7 C30 C43 116.5(9) . . ?
N7 C30 C23 107.8(7) . . ?
C43 C30 C23 111.9(8) . . ?
N7 C30 H30A 106.7 . . ?
C43 C30 H30A 106.7 . . ?
C23 C30 H30A 106.7 . . ?
N6 C31 C26 123.3(10) . . ?
N6 C31 H31A 118.3 . . ?
C26 C31 H31A 118.3 . . ?
C34 C32 C25 119.7(11) . . ?
C34 C32 H32A 120.1 . . ?
C25 C32 H32A 120.1 . . ?
O15 C33 C35 117.5(10) . . ?
O15 C33 C28 122.6(10) . . ?
C35 C33 C28 119.9(11) . . ?
C32 C34 C36 119.5(10) . . ?
C32 C34 H34A 120.3 . . ?
C36 C34 H34A 120.3 . . ?
O17 C35 C33 114.2(10) . . ?
O17 C35 C29 123.7(11) . . ?
C33 C35 C29 122.1(11) . . ?
C37 C36 C34 122.5(11) . . ?
C37 C36 O16 113.3(10) . . ?
C34 C36 O16 124.2(10) . . ?
O14 C37 C36 116.6(10) . . ?
O14 C37 C26 124.6(9) . . ?
C36 C37 C26 118.7(10) . . ?
N7 C38 C28 124.7(10) . . ?
N7 C38 H38A 117.7 . . ?
C28 C38 H38A 117.7 . . ?
O17 C39 H39A 109.5 . . ?
O17 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O17 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C41 111.1(8) . . ?
C42 C40 H40A 109.4 . . ?
C41 C40 H40A 109.4 . . ?
C42 C40 H40B 109.4 . . ?
C41 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C43 C41 C40 113.0(9) . . ?
C43 C41 H41A 109.0 . . ?
C40 C41 H41A 109.0 . . ?
C43 C41 H41B 109.0 . . ?
C40 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C40 C42 C23 111.4(9) . . ?
C40 C42 H42A 109.3 . . ?
C23 C42 H42A 109.3 . . ?
C40 C42 H42B 109.3 . . ?
C23 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C41 C43 C30 110.5(9) . . ?
C41 C43 H43A 109.6 . . ?
C30 C43 H43A 109.6 . . ?
C41 C43 H43B 109.6 . . ?
C30 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
O16 C44 H44A 109.5 . . ?
O16 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O16 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

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 Dy1 Cu1 N2 179.0(4) . . . . ?
O2 Dy1 Cu1 N2 -32.9(4) . . . . ?
O7 Dy1 Cu1 N2 97.7(7) . . . . ?
O9 Dy1 Cu1 N2 106.6(4) . . . . ?
O6 Dy1 Cu1 N2 -103.3(5) . . . . ?
O5 Dy1 Cu1 N2 -111.2(4) . . . . ?
O8 Dy1 Cu1 N2 41.9(4) . . . . ?
O3 Dy1 Cu1 N2 175.8(4) . . . . ?
O4 Dy1 Cu1 N2 -26.3(4) . . . . ?
O10 Dy1 Cu1 N2 65.9(4) . . . . ?
N4 Dy1 Cu1 N2 60.4(5) . . . . ?
N3 Dy1 Cu1 N2 -108.9(4) . . . . ?
O2 Dy1 Cu1 O1 148.1(4) . . . . ?
O7 Dy1 Cu1 O1 -81.2(7) . . . . ?
O9 Dy1 Cu1 O1 -72.3(4) . . . . ?
O6 Dy1 Cu1 O1 77.7(5) . . . . ?
O5 Dy1 Cu1 O1 69.8(3) . . . . ?
O8 Dy1 Cu1 O1 -137.1(3) . . . . ?
O3 Dy1 Cu1 O1 -3.2(3) . . . . ?
O4 Dy1 Cu1 O1 154.8(3) . . . . ?
O10 Dy1 Cu1 O1 -113.1(3) . . . . ?
N4 Dy1 Cu1 O1 -118.5(4) . . . . ?
N3 Dy1 Cu1 O1 72.2(3) . . . . ?
O1 Dy1 Cu1 O2 -148.1(4) . . . . ?
O7 Dy1 Cu1 O2 130.7(7) . . . . ?
O9 Dy1 Cu1 O2 139.6(4) . . . . ?
O6 Dy1 Cu1 O2 -70.4(5) . . . . ?
O5 Dy1 Cu1 O2 -78.3(3) . . . . ?
O8 Dy1 Cu1 O2 74.9(4) . . . . ?
O3 Dy1 Cu1 O2 -151.3(3) . . . . ?
O4 Dy1 Cu1 O2 6.7(3) . . . . ?
O10 Dy1 Cu1 O2 98.8(4) . . . . ?
N4 Dy1 Cu1 O2 93.4(5) . . . . ?
N3 Dy1 Cu1 O2 -75.9(4) . . . . ?
O1 Dy1 Cu1 N1 31.4(4) . . . . ?
O2 Dy1 Cu1 N1 179.5(5) . . . . ?
O7 Dy1 Cu1 N1 -49.8(7) . . . . ?
O9 Dy1 Cu1 N1 -40.9(4) . . . . ?
O6 Dy1 Cu1 N1 109.2(5) . . . . ?
O5 Dy1 Cu1 N1 101.3(4) . . . . ?
O8 Dy1 Cu1 N1 -105.6(4) . . . . ?
O3 Dy1 Cu1 N1 28.3(4) . . . . ?
O4 Dy1 Cu1 N1 -173.8(4) . . . . ?
O10 Dy1 Cu1 N1 -81.6(4) . . . . ?
N4 Dy1 Cu1 N1 -87.1(5) . . . . ?
N3 Dy1 Cu1 N1 103.6(4) . . . . ?
N2 Cu1 O1 C11 136(8) . . . . ?
O2 Cu1 O1 C11 177.5(7) . . . . ?
N1 Cu1 O1 C11 -1.6(7) . . . . ?
Dy1 Cu1 O1 C11 155.7(8) . . . . ?
N2 Cu1 O1 Dy1 -20(8) . . . . ?
O2 Cu1 O1 Dy1 21.8(3) . . . . ?
N1 Cu1 O1 Dy1 -157.3(3) . . . . ?
O2 Dy1 O1 C11 -175.3(8) . . . . ?
O7 Dy1 O1 C11 -9.4(9) . . . . ?
O9 Dy1 O1 C11 -53.2(7) . . . . ?
O6 Dy1 O1 C11 77.9(8) . . . . ?
O5 Dy1 O1 C11 101.2(8) . . . . ?
O8 Dy1 O1 C11 -90.3(9) . . . . ?
O3 Dy1 O1 C11 20.4(7) . . . . ?
O4 Dy1 O1 C11 172.4(7) . . . . ?
O10 Dy1 O1 C11 -104.8(7) . . . . ?
N4 Dy1 O1 C11 -49.2(10) . . . . ?
N3 Dy1 O1 C11 89.4(7) . . . . ?
O2 Dy1 O1 Cu1 -19.2(2) . . . . ?
O7 Dy1 O1 Cu1 146.7(3) . . . . ?
O9 Dy1 O1 Cu1 102.9(4) . . . . ?
O6 Dy1 O1 Cu1 -126.1(4) . . . . ?
O5 Dy1 O1 Cu1 -102.7(3) . . . . ?
O8 Dy1 O1 Cu1 65.8(5) . . . . ?
O3 Dy1 O1 Cu1 176.5(3) . . . . ?
O4 Dy1 O1 Cu1 -31.5(4) . . . . ?
O10 Dy1 O1 Cu1 51.3(3) . . . . ?
N4 Dy1 O1 Cu1 106.9(6) . . . . ?
N3 Dy1 O1 Cu1 -114.5(3) . . . . ?
N2 Cu1 O2 C13 17.8(7) . . . . ?
O1 Cu1 O2 C13 -160.8(7) . . . . ?
N1 Cu1 O2 C13 -146(5) . . . . ?
Dy1 Cu1 O2 C13 -139.7(8) . . . . ?
N2 Cu1 O2 Dy1 157.4(3) . . . . ?
O1 Cu1 O2 Dy1 -21.1(3) . . . . ?
N1 Cu1 O2 Dy1 -6(6) . . . . ?
O1 Dy1 O2 C13 159.5(7) . . . . ?
O7 Dy1 O2 C13 2.1(11) . . . . ?
O9 Dy1 O2 C13 96.2(7) . . . . ?
O6 Dy1 O2 C13 -88.4(7) . . . . ?
O5 Dy1 O2 C13 -124.1(7) . . . . ?
O8 Dy1 O2 C13 22.2(7) . . . . ?
O3 Dy1 O2 C13 177.1(6) . . . . ?
O4 Dy1 O2 C13 -31.9(6) . . . . ?
O10 Dy1 O2 C13 79.5(7) . . . . ?
N4 Dy1 O2 C13 18.6(8) . . . . ?
N3 Dy1 O2 C13 -107.8(7) . . . . ?
O1 Dy1 O2 Cu1 18.9(3) . . . . ?
O7 Dy1 O2 Cu1 -138.5(5) . . . . ?
O9 Dy1 O2 Cu1 -44.4(4) . . . . ?
O6 Dy1 O2 Cu1 131.0(3) . . . . ?
O5 Dy1 O2 Cu1 95.3(3) . . . . ?
O8 Dy1 O2 Cu1 -118.4(3) . . . . ?
O3 Dy1 O2 Cu1 36.5(4) . . . . ?
O4 Dy1 O2 Cu1 -172.4(4) . . . . ?
O10 Dy1 O2 Cu1 -61.1(3) . . . . ?
N4 Dy1 O2 Cu1 -122.0(3) . . . . ?
N3 Dy1 O2 Cu1 111.6(3) . . . . ?
O1 Dy1 O3 C12 -16.8(5) . . . . ?
O2 Dy1 O3 C12 -34.7(7) . . . . ?
O7 Dy1 O3 C12 143.1(6) . . . . ?
O9 Dy1 O3 C12 68.6(6) . . . . ?
O6 Dy1 O3 C12 -148.1(6) . . . . ?
O5 Dy1 O3 C12 -94.7(6) . . . . ?
O8 Dy1 O3 C12 116.1(6) . . . . ?
O4 Dy1 O3 C12 -135.3(7) . . . . ?
O10 Dy1 O3 C12 38.9(6) . . . . ?
N4 Dy1 O3 C12 128.9(6) . . . . ?
N3 Dy1 O3 C12 -121.4(6) . . . . ?
O1 Dy1 O3 C15 -176.7(8) . . . . ?
O2 Dy1 O3 C15 165.4(7) . . . . ?
O7 Dy1 O3 C15 -16.8(7) . . . . ?
O9 Dy1 O3 C15 -91.3(7) . . . . ?
O6 Dy1 O3 C15 52.0(7) . . . . ?
O5 Dy1 O3 C15 105.4(7) . . . . ?
O8 Dy1 O3 C15 -43.8(8) . . . . ?
O4 Dy1 O3 C15 64.8(9) . . . . ?
O10 Dy1 O3 C15 -121.0(7) . . . . ?
N4 Dy1 O3 C15 -31.0(7) . . . . ?
N3 Dy1 O3 C15 78.7(7) . . . . ?
O1 Dy1 O4 C4 42.7(8) . . . . ?
O2 Dy1 O4 C4 29.9(6) . . . . ?
O7 Dy1 O4 C4 -136.1(7) . . . . ?
O9 Dy1 O4 C4 -64.9(8) . . . . ?
O6 Dy1 O4 C4 159.3(7) . . . . ?
O5 Dy1 O4 C4 107.5(7) . . . . ?
O8 Dy1 O4 C4 -92.7(7) . . . . ?
O3 Dy1 O4 C4 146.5(6) . . . . ?
O10 Dy1 O4 C4 -28.1(7) . . . . ?
N4 Dy1 O4 C4 -114.0(7) . . . . ?
N3 Dy1 O4 C4 133.0(7) . . . . ?
O1 Dy1 O4 C1 -167.3(7) . . . . ?
O2 Dy1 O4 C1 179.9(8) . . . . ?
O7 Dy1 O4 C1 13.9(7) . . . . ?
O9 Dy1 O4 C1 85.1(8) . . . . ?
O6 Dy1 O4 C1 -50.7(7) . . . . ?
O5 Dy1 O4 C1 -102.5(7) . . . . ?
O8 Dy1 O4 C1 57.3(7) . . . . ?
O3 Dy1 O4 C1 -63.5(9) . . . . ?
O10 Dy1 O4 C1 121.9(7) . . . . ?
N4 Dy1 O4 C1 36.0(7) . . . . ?
N3 Dy1 O4 C1 -77.0(7) . . . . ?
O1 Dy1 O5 N3 -151.9(7) . . . . ?
O2 Dy1 O5 N3 140.1(6) . . . . ?
O7 Dy1 O5 N3 -17.0(7) . . . . ?
O9 Dy1 O5 N3 -110.4(7) . . . . ?
O6 Dy1 O5 N3 2.0(7) . . . . ?
O8 Dy1 O5 N3 42.2(9) . . . . ?
O3 Dy1 O5 N3 -85.2(6) . . . . ?
O4 Dy1 O5 N3 78.4(6) . . . . ?
O10 Dy1 O5 N3 171.5(6) . . . . ?
N4 Dy1 O5 N3 2.7(9) . . . . ?
O1 Dy1 O6 N3 26.7(9) . . . . ?
O2 Dy1 O6 N3 -48.2(8) . . . . ?
O7 Dy1 O6 N3 159.6(9) . . . . ?
O9 Dy1 O6 N3 126.0(7) . . . . ?
O5 Dy1 O6 N3 -2.0(6) . . . . ?
O8 Dy1 O6 N3 -161.2(7) . . . . ?
O3 Dy1 O6 N3 77.2(8) . . . . ?
O4 Dy1 O6 N3 -97.2(8) . . . . ?
O10 Dy1 O6 N3 -139.9(13) . . . . ?
N4 Dy1 O6 N3 178.5(8) . . . . ?
O1 Dy1 O8 N4 116.5(6) . . . . ?
O2 Dy1 O8 N4 -173.6(5) . . . . ?
O7 Dy1 O8 N4 -4.6(5) . . . . ?
O9 Dy1 O8 N4 77.7(6) . . . . ?
O6 Dy1 O8 N4 -52.9(6) . . . . ?
O5 Dy1 O8 N4 -84.1(7) . . . . ?
O3 Dy1 O8 N4 30.2(6) . . . . ?
O4 Dy1 O8 N4 -123.5(6) . . . . ?
O10 Dy1 O8 N4 131.3(6) . . . . ?
N3 Dy1 O8 N4 -63.0(6) . . . . ?
O1 Dy1 O7 N4 -119.1(6) . . . . ?
O2 Dy1 O7 N4 29.8(10) . . . . ?
O9 Dy1 O7 N4 -73.8(6) . . . . ?
O6 Dy1 O7 N4 132.0(7) . . . . ?
O5 Dy1 O7 N4 148.1(6) . . . . ?
O8 Dy1 O7 N4 4.6(5) . . . . ?
O3 Dy1 O7 N4 -146.1(6) . . . . ?
O4 Dy1 O7 N4 59.5(6) . . . . ?
O10 Dy1 O7 N4 -38.0(7) . . . . ?
N3 Dy1 O7 N4 140.8(6) . . . . ?
O1 Dy1 O10 N5 89.2(6) . . . . ?
O2 Dy1 O10 N5 160.1(6) . . . . ?
O7 Dy1 O10 N5 -46.0(7) . . . . ?
O9 Dy1 O10 N5 0.4(6) . . . . ?
O6 Dy1 O10 N5 -103.1(17) . . . . ?
O5 Dy1 O10 N5 126.1(6) . . . . ?
O8 Dy1 O10 N5 -80.6(6) . . . . ?
O3 Dy1 O10 N5 37.9(6) . . . . ?
O4 Dy1 O10 N5 -144.6(6) . . . . ?
N4 Dy1 O10 N5 -61.5(6) . . . . ?
N3 Dy1 O10 N5 137.4(8) . . . . ?
O1 Dy1 O9 N5 -76.8(7) . . . . ?
O2 Dy1 O9 N5 -20.4(7) . . . . ?
O7 Dy1 O9 N5 132.7(7) . . . . ?
O6 Dy1 O9 N5 165.2(6) . . . . ?
O5 Dy1 O9 N5 -117.2(7) . . . . ?
O8 Dy1 O9 N5 78.2(7) . . . . ?
O3 Dy1 O9 N5 -143.1(7) . . . . ?
O4 Dy1 O9 N5 50.8(8) . . . . ?
O10 Dy1 O9 N5 -0.5(6) . . . . ?
N4 Dy1 O9 N5 105.7(8) . . . . ?
N3 Dy1 O9 N5 -159.0(6) . . . . ?
N2 Cu1 N1 C14 176.2(9) . . . . ?
O1 Cu1 N1 C14 -5.3(9) . . . . ?
O2 Cu1 N1 C14 -20(6) . . . . ?
Dy1 Cu1 N1 C14 -26.0(10) . . . . ?
N2 Cu1 N1 C5 -11.1(6) . . . . ?
O1 Cu1 N1 C5 167.5(6) . . . . ?
O2 Cu1 N1 C5 152(5) . . . . ?
Dy1 Cu1 N1 C5 146.7(5) . . . . ?
O1 Cu1 N2 C7 29(8) . . . . ?
O2 Cu1 N2 C7 -12.8(8) . . . . ?
N1 Cu1 N2 C7 166.2(8) . . . . ?
Dy1 Cu1 N2 C7 9.6(9) . . . . ?
O1 Cu1 N2 C3 -151(8) . . . . ?
O2 Cu1 N2 C3 167.5(5) . . . . ?
N1 Cu1 N2 C3 -13.5(6) . . . . ?
Dy1 Cu1 N2 C3 -170.1(4) . . . . ?
Dy1 O5 N3 O11 176.4(10) . . . . ?
Dy1 O5 N3 O6 -3.3(11) . . . . ?
Dy1 O6 N3 O11 -176.4(10) . . . . ?
Dy1 O6 N3 O5 3.4(11) . . . . ?
O1 Dy1 N3 O11 -64(15) . . . . ?
O2 Dy1 N3 O11 -129(15) . . . . ?
O7 Dy1 N3 O11 74(15) . . . . ?
O9 Dy1 N3 O11 12(16) . . . . ?
O6 Dy1 N3 O11 93(16) . . . . ?
O5 Dy1 N3 O11 -90(15) . . . . ?
O8 Dy1 N3 O11 116(15) . . . . ?
O3 Dy1 N3 O11 -3(15) . . . . ?
O4 Dy1 N3 O11 171(15) . . . . ?
O10 Dy1 N3 O11 -109(15) . . . . ?
N4 Dy1 N3 O11 91(15) . . . . ?
O1 Dy1 N3 O5 26.8(6) . . . . ?
O2 Dy1 N3 O5 -39.0(6) . . . . ?
O7 Dy1 N3 O5 164.9(6) . . . . ?
O9 Dy1 N3 O5 102.9(7) . . . . ?
O6 Dy1 N3 O5 -176.4(12) . . . . ?
O8 Dy1 N3 O5 -153.5(6) . . . . ?
O3 Dy1 N3 O5 87.4(6) . . . . ?
O4 Dy1 N3 O5 -98.7(6) . . . . ?
O10 Dy1 N3 O5 -18.4(12) . . . . ?
N4 Dy1 N3 O5 -178.0(6) . . . . ?
O1 Dy1 N3 O6 -156.8(8) . . . . ?
O2 Dy1 N3 O6 137.4(8) . . . . ?
O7 Dy1 N3 O6 -18.7(8) . . . . ?
O9 Dy1 N3 O6 -80.7(8) . . . . ?
O5 Dy1 N3 O6 176.4(12) . . . . ?
O8 Dy1 N3 O6 22.9(9) . . . . ?
O3 Dy1 N3 O6 -96.3(8) . . . . ?
O4 Dy1 N3 O6 77.7(8) . . . . ?
O10 Dy1 N3 O6 158.0(9) . . . . ?
N4 Dy1 N3 O6 -1.7(9) . . . . ?
Dy1 O8 N4 O12 -173.6(9) . . . . ?
Dy1 O8 N4 O7 7.8(8) . . . . ?
Dy1 O7 N4 O12 173.3(9) . . . . ?
Dy1 O7 N4 O8 -8.0(9) . . . . ?
O1 Dy1 N4 O12 8(13) . . . . ?
O2 Dy1 N4 O12 112(12) . . . . ?
O7 Dy1 N4 O12 -84(13) . . . . ?
O9 Dy1 N4 O12 13(12) . . . . ?
O6 Dy1 N4 O12 -127(13) . . . . ?
O5 Dy1 N4 O12 -128(12) . . . . ?
O8 Dy1 N4 O12 104(13) . . . . ?
O3 Dy1 N4 O12 -50(13) . . . . ?
O4 Dy1 N4 O12 155(13) . . . . ?
O10 Dy1 N4 O12 60(13) . . . . ?
N3 Dy1 N4 O12 -127(12) . . . . ?
O1 Dy1 N4 O8 -96.1(7) . . . . ?
O2 Dy1 N4 O8 8.1(7) . . . . ?
O7 Dy1 N4 O8 171.7(9) . . . . ?
O9 Dy1 N4 O8 -91.8(6) . . . . ?
O6 Dy1 N4 O8 128.2(6) . . . . ?
O5 Dy1 N4 O8 127.7(6) . . . . ?
O3 Dy1 N4 O8 -154.6(5) . . . . ?
O4 Dy1 N4 O8 51.1(6) . . . . ?
O10 Dy1 N4 O8 -44.5(6) . . . . ?
N3 Dy1 N4 O8 129.0(6) . . . . ?
O1 Dy1 N4 O7 92.2(8) . . . . ?
O2 Dy1 N4 O7 -163.6(6) . . . . ?
O9 Dy1 N4 O7 96.5(7) . . . . ?
O6 Dy1 N4 O7 -43.5(7) . . . . ?
O5 Dy1 N4 O7 -44.0(8) . . . . ?
O8 Dy1 N4 O7 -171.7(9) . . . . ?
O3 Dy1 N4 O7 33.7(6) . . . . ?
O4 Dy1 N4 O7 -120.6(6) . . . . ?
O10 Dy1 N4 O7 143.8(6) . . . . ?
N3 Dy1 N4 O7 -42.7(7) . . . . ?
Dy1 O10 N5 O13 176.0(11) . . . . ?
Dy1 O10 N5 O9 -0.7(10) . . . . ?
Dy1 O9 N5 O13 -176.0(10) . . . . ?
Dy1 O9 N5 O10 0.8(10) . . . . ?
C7 N2 C3 C5 -145.8(9) . . . . ?
Cu1 N2 C3 C5 33.9(8) . . . . ?
C7 N2 C3 C18 -23.1(12) . . . . ?
Cu1 N2 C3 C18 156.6(7) . . . . ?
C1 O4 C4 C9 0.8(15) . . . . ?
Dy1 O4 C4 C9 152.2(9) . . . . ?
C1 O4 C4 C13 -177.5(8) . . . . ?
Dy1 O4 C4 C13 -26.1(10) . . . . ?
C14 N1 C5 C3 -154.6(9) . . . . ?
Cu1 N1 C5 C3 32.4(9) . . . . ?
C14 N1 C5 C19 -29.4(13) . . . . ?
Cu1 N1 C5 C19 157.7(7) . . . . ?
N2 C3 C5 N1 -42.4(10) . . . . ?
C18 C3 C5 N1 -169.7(7) . . . . ?
N2 C3 C5 C19 -170.0(7) . . . . ?
C18 C3 C5 C19 62.7(10) . . . . ?
C10 C2 C6 C13 -2.3(14) . . . . ?
C10 C2 C6 C7 177.2(8) . . . . ?
C3 N2 C7 C6 -177.2(8) . . . . ?
Cu1 N2 C7 C6 3.1(12) . . . . ?
C13 C6 C7 N2 6.8(14) . . . . ?
C2 C6 C7 N2 -172.7(9) . . . . ?
O4 C4 C9 C10 -175.5(11) . . . . ?
C13 C4 C9 C10 2.8(15) . . . . ?
C6 C2 C10 C9 3.5(16) . . . . ?
C4 C9 C10 C2 -3.8(17) . . . . ?
Cu1 O1 C11 C8 9.5(13) . . . . ?
Dy1 O1 C11 C8 160.2(7) . . . . ?
Cu1 O1 C11 C12 -172.3(6) . . . . ?
Dy1 O1 C11 C12 -21.6(12) . . . . ?
C21 C8 C11 O1 176.9(10) . . . . ?
C14 C8 C11 O1 -11.3(14) . . . . ?
C21 C8 C11 C12 -1.3(14) . . . . ?
C14 C8 C11 C12 170.5(9) . . . . ?
C15 O3 C12 C20 -4.0(15) . . . . ?
Dy1 O3 C12 C20 -164.9(9) . . . . ?
C15 O3 C12 C11 174.3(9) . . . . ?
Dy1 O3 C12 C11 13.4(10) . . . . ?
O1 C11 C12 C20 -178.5(9) . . . . ?
C8 C11 C12 C20 -0.2(15) . . . . ?
O1 C11 C12 O3 3.1(12) . . . . ?
C8 C11 C12 O3 -178.6(8) . . . . ?
Cu1 O2 C13 C6 -13.8(12) . . . . ?
Dy1 O2 C13 C6 -145.9(7) . . . . ?
Cu1 O2 C13 C4 163.6(6) . . . . ?
Dy1 O2 C13 C4 31.6(10) . . . . ?
C2 C6 C13 O2 178.8(9) . . . . ?
C7 C6 C13 O2 -0.7(14) . . . . ?
C2 C6 C13 C4 1.5(14) . . . . ?
C7 C6 C13 C4 -177.9(8) . . . . ?
O4 C4 C13 O2 -0.8(12) . . . . ?
C9 C4 C13 O2 -179.3(9) . . . . ?
O4 C4 C13 C6 176.8(9) . . . . ?
C9 C4 C13 C6 -1.7(14) . . . . ?
C5 N1 C14 C8 -167.0(9) . . . . ?
Cu1 N1 C14 C8 4.8(15) . . . . ?
C21 C8 C14 N1 175.5(10) . . . . ?
C11 C8 C14 N1 3.7(15) . . . . ?
C18 C16 C17 C19 -52.4(13) . . . . ?
N2 C3 C18 C16 -179.9(7) . . . . ?
C5 C3 C18 C16 -58.5(10) . . . . ?
C17 C16 C18 C3 55.1(12) . . . . ?
N1 C5 C19 C17 177.8(9) . . . . ?
C3 C5 C19 C17 -58.1(11) . . . . ?
C16 C17 C19 C5 52.5(12) . . . . ?
O3 C12 C20 C22 -179.5(9) . . . . ?
C11 C12 C20 C22 2.3(16) . . . . ?
C11 C8 C21 C22 0.6(16) . . . . ?
C14 C8 C21 C22 -171.5(10) . . . . ?
C8 C21 C22 C20 1.4(17) . . . . ?
C12 C20 C22 C21 -2.9(16) . . . . ?
O14 Dy2 Cu2 O15 -149.4(4) . . . . ?
O22 Dy2 Cu2 O15 82.2(4) . . . . ?
O19 Dy2 Cu2 O15 -68.1(5) . . . . ?
O20 Dy2 Cu2 O15 101.8(6) . . . . ?
O18 Dy2 Cu2 O15 -69.5(3) . . . . ?
O21 Dy2 Cu2 O15 145.9(3) . . . . ?
O17 Dy2 Cu2 O15 12.2(3) . . . . ?
O16 Dy2 Cu2 O15 -148.9(3) . . . . ?
N8 Dy2 Cu2 O15 -67.9(4) . . . . ?
N9 Dy2 Cu2 O15 131.0(4) . . . . ?
O14 Dy2 Cu2 N7 -166.9(5) . . . . ?
O15 Dy2 Cu2 N7 -17.6(4) . . . . ?
O22 Dy2 Cu2 N7 64.7(5) . . . . ?
O19 Dy2 Cu2 N7 -85.7(6) . . . . ?
O20 Dy2 Cu2 N7 84.2(6) . . . . ?
O18 Dy2 Cu2 N7 -87.1(4) . . . . ?
O21 Dy2 Cu2 N7 128.3(4) . . . . ?
O17 Dy2 Cu2 N7 -5.4(4) . . . . ?
O16 Dy2 Cu2 N7 -166.5(4) . . . . ?
N8 Dy2 Cu2 N7 -85.4(4) . . . . ?
N9 Dy2 Cu2 N7 113.5(5) . . . . ?
O14 Dy2 Cu2 N6 37.3(4) . . . . ?
O15 Dy2 Cu2 N6 -173.3(4) . . . . ?
O22 Dy2 Cu2 N6 -91.1(4) . . . . ?
O19 Dy2 Cu2 N6 118.6(5) . . . . ?
O20 Dy2 Cu2 N6 -71.5(6) . . . . ?
O18 Dy2 Cu2 N6 117.2(4) . . . . ?
O21 Dy2 Cu2 N6 -27.4(4) . . . . ?
O17 Dy2 Cu2 N6 -161.1(4) . . . . ?
O16 Dy2 Cu2 N6 37.8(4) . . . . ?
N8 Dy2 Cu2 N6 118.8(4) . . . . ?
N9 Dy2 Cu2 N6 -42.3(4) . . . . ?
O15 Dy2 Cu2 O14 149.4(4) . . . . ?
O22 Dy2 Cu2 O14 -128.4(4) . . . . ?
O19 Dy2 Cu2 O14 81.3(5) . . . . ?
O20 Dy2 Cu2 O14 -108.8(6) . . . . ?
O18 Dy2 Cu2 O14 79.8(4) . . . . ?
O21 Dy2 Cu2 O14 -64.7(4) . . . . ?
O17 Dy2 Cu2 O14 161.6(4) . . . . ?
O16 Dy2 Cu2 O14 0.5(3) . . . . ?
N8 Dy2 Cu2 O14 81.5(4) . . . . ?
N9 Dy2 Cu2 O14 -79.6(4) . . . . ?
N7 Cu2 O15 C33 20.7(7) . . . . ?
N6 Cu2 O15 C33 -87(3) . . . . ?
O14 Cu2 O15 C33 -168.1(7) . . . . ?
Dy2 Cu2 O15 C33 -147.4(8) . . . . ?
N7 Cu2 O15 Dy2 168.1(3) . . . . ?
N6 Cu2 O15 Dy2 60(3) . . . . ?
O14 Cu2 O15 Dy2 -20.7(3) . . . . ?
O14 Dy2 O15 C33 166.4(8) . . . . ?
O22 Dy2 O15 C33 58.0(8) . . . . ?
O19 Dy2 O15 C33 -77.0(8) . . . . ?
O20 Dy2 O15 C33 16.2(10) . . . . ?
O18 Dy2 O15 C33 -107.7(8) . . . . ?
O21 Dy2 O15 C33 99.1(8) . . . . ?
O17 Dy2 O15 C33 -18.7(7) . . . . ?
O16 Dy2 O15 C33 -173.4(7) . . . . ?
N8 Dy2 O15 C33 -92.1(8) . . . . ?
N9 Dy2 O15 C33 60.4(11) . . . . ?
Cu2 Dy2 O15 C33 147.8(9) . . . . ?
O14 Dy2 O15 Cu2 18.6(3) . . . . ?
O22 Dy2 O15 Cu2 -89.8(4) . . . . ?
O19 Dy2 O15 Cu2 135.2(4) . . . . ?
O20 Dy2 O15 Cu2 -131.6(4) . . . . ?
O18 Dy2 O15 Cu2 104.5(3) . . . . ?
O21 Dy2 O15 Cu2 -48.7(4) . . . . ?
O17 Dy2 O15 Cu2 -166.5(3) . . . . ?
O16 Dy2 O15 Cu2 38.8(4) . . . . ?
N8 Dy2 O15 Cu2 120.1(3) . . . . ?
N9 Dy2 O15 Cu2 -87.4(6) . . . . ?
O15 Cu2 O14 C37 168.2(7) . . . . ?
N7 Cu2 O14 C37 -113(2) . . . . ?
N6 Cu2 O14 C37 -6.2(8) . . . . ?
Dy2 Cu2 O14 C37 147.3(9) . . . . ?
O15 Cu2 O14 Dy2 20.8(3) . . . . ?
N7 Cu2 O14 Dy2 99(2) . . . . ?
N6 Cu2 O14 Dy2 -153.6(3) . . . . ?
O15 Dy2 O14 C37 -165.8(8) . . . . ?
O22 Dy2 O14 C37 -96.0(8) . . . . ?
O19 Dy2 O14 C37 85.0(8) . . . . ?
O20 Dy2 O14 C37 -17.7(10) . . . . ?
O18 Dy2 O14 C37 116.8(8) . . . . ?
O21 Dy2 O14 C37 -26.6(7) . . . . ?
O17 Dy2 O14 C37 -171.8(7) . . . . ?
O16 Dy2 O14 C37 33.1(7) . . . . ?
N8 Dy2 O14 C37 103.0(8) . . . . ?
N9 Dy2 O14 C37 -23.5(8) . . . . ?
Cu2 Dy2 O14 C37 -147.5(9) . . . . ?
O15 Dy2 O14 Cu2 -18.3(3) . . . . ?
O22 Dy2 O14 Cu2 51.5(4) . . . . ?
O19 Dy2 O14 Cu2 -127.5(3) . . . . ?
O20 Dy2 O14 Cu2 129.8(4) . . . . ?
O18 Dy2 O14 Cu2 -95.7(3) . . . . ?
O21 Dy2 O14 Cu2 120.9(3) . . . . ?
O17 Dy2 O14 Cu2 -24.3(5) . . . . ?
O16 Dy2 O14 Cu2 -179.5(4) . . . . ?
N8 Dy2 O14 Cu2 -109.5(3) . . . . ?
N9 Dy2 O14 Cu2 123.9(3) . . . . ?
O14 Dy2 O17 C35 24.1(7) . . . . ?
O15 Dy2 O17 C35 18.0(6) . . . . ?
O22 Dy2 O17 C35 -65.2(6) . . . . ?
O19 Dy2 O17 C35 147.6(6) . . . . ?
O20 Dy2 O17 C35 -140.8(6) . . . . ?
O18 Dy2 O17 C35 94.6(6) . . . . ?
O21 Dy2 O17 C35 -110.0(6) . . . . ?
O16 Dy2 O17 C35 135.9(7) . . . . ?
N8 Dy2 O17 C35 120.9(6) . . . . ?
N9 Dy2 O17 C35 -127.0(6) . . . . ?
Cu2 Dy2 O17 C35 10.3(6) . . . . ?
O14 Dy2 O17 C39 -177.1(7) . . . . ?
O15 Dy2 O17 C39 176.8(8) . . . . ?
O22 Dy2 O17 C39 93.6(8) . . . . ?
O19 Dy2 O17 C39 -53.5(8) . . . . ?
O20 Dy2 O17 C39 18.0(8) . . . . ?
O18 Dy2 O17 C39 -106.6(8) . . . . ?
O21 Dy2 O17 C39 48.8(9) . . . . ?
O16 Dy2 O17 C39 -65.3(10) . . . . ?
N8 Dy2 O17 C39 -80.2(8) . . . . ?
N9 Dy2 O17 C39 31.8(8) . . . . ?
Cu2 Dy2 O17 C39 169.1(8) . . . . ?
O14 Dy2 O16 C44 -175.2(8) . . . . ?
O15 Dy2 O16 C44 163.5(7) . . . . ?
O22 Dy2 O16 C44 -95.1(8) . . . . ?
O19 Dy2 O16 C44 46.9(7) . . . . ?
O20 Dy2 O16 C44 -22.5(8) . . . . ?
O18 Dy2 O16 C44 100.3(8) . . . . ?
O21 Dy2 O16 C44 -68.0(8) . . . . ?
O17 Dy2 O16 C44 58.7(10) . . . . ?
N8 Dy2 O16 C44 73.5(8) . . . . ?
N9 Dy2 O16 C44 -44.1(8) . . . . ?
Cu2 Dy2 O16 C44 -175.5(7) . . . . ?
O14 Dy2 O16 C36 -29.5(6) . . . . ?
O15 Dy2 O16 C36 -50.8(7) . . . . ?
O22 Dy2 O16 C36 50.6(7) . . . . ?
O19 Dy2 O16 C36 -167.4(6) . . . . ?
O20 Dy2 O16 C36 123.2(6) . . . . ?
O18 Dy2 O16 C36 -114.0(6) . . . . ?
O21 Dy2 O16 C36 77.7(6) . . . . ?
O17 Dy2 O16 C36 -155.7(6) . . . . ?
N8 Dy2 O16 C36 -140.8(6) . . . . ?
N9 Dy2 O16 C36 101.6(6) . . . . ?
Cu2 Dy2 O16 C36 -29.9(6) . . . . ?
O14 Dy2 O22 N10 13.0(10) . . . . ?
O15 Dy2 O22 N10 75.8(9) . . . . ?
O19 Dy2 O22 N10 -168.1(8) . . . . ?
O20 Dy2 O22 N10 -130.0(10) . . . . ?
O18 Dy2 O22 N10 102.3(11) . . . . ?
O21 Dy2 O22 N10 -74.5(10) . . . . ?
O17 Dy2 O22 N10 142.2(10) . . . . ?
O16 Dy2 O22 N10 -48.5(10) . . . . ?
N8 Dy2 O22 N10 154.1(9) . . . . ?
N9 Dy2 O22 N10 -102.8(10) . . . . ?
Cu2 Dy2 O22 N10 40.4(9) . . . . ?
O14 Dy2 O18 N8 -148.4(7) . . . . ?
O15 Dy2 O18 N8 143.0(8) . . . . ?
O22 Dy2 O18 N8 116.3(8) . . . . ?
O19 Dy2 O18 N8 -2.3(7) . . . . ?
O20 Dy2 O18 N8 1.4(8) . . . . ?
O21 Dy2 O18 N8 -68.7(9) . . . . ?
O17 Dy2 O18 N8 78.3(7) . . . . ?
O16 Dy2 O18 N8 -86.3(7) . . . . ?
N9 Dy2 O18 N8 -26.9(9) . . . . ?
Cu2 Dy2 O18 N8 176.5(7) . . . . ?
O14 Dy2 O19 N8 43.3(10) . . . . ?
O15 Dy2 O19 N8 -36.1(10) . . . . ?
O22 Dy2 O19 N8 -135.3(8) . . . . ?
O20 Dy2 O19 N8 -174.4(9) . . . . ?
O18 Dy2 O19 N8 2.3(7) . . . . ?
O21 Dy2 O19 N8 146.8(8) . . . . ?
O17 Dy2 O19 N8 -87.4(8) . . . . ?
O16 Dy2 O19 N8 87.9(8) . . . . ?
N9 Dy2 O19 N8 166.3(9) . . . . ?
Cu2 Dy2 O19 N8 0.5(11) . . . . ?
O14 Dy2 O21 N9 174.0(6) . . . . ?
O15 Dy2 O21 N9 -127.9(6) . . . . ?
O22 Dy2 O21 N9 -84.9(6) . . . . ?
O19 Dy2 O21 N9 48.5(6) . . . . ?
O20 Dy2 O21 N9 0.6(5) . . . . ?
O18 Dy2 O21 N9 98.0(6) . . . . ?
O17 Dy2 O21 N9 -39.2(7) . . . . ?
O16 Dy2 O21 N9 117.2(6) . . . . ?
N8 Dy2 O21 N9 66.3(7) . . . . ?
Cu2 Dy2 O21 N9 -154.6(5) . . . . ?
O14 Dy2 O20 N9 -11.8(9) . . . . ?
O15 Dy2 O20 N9 117.6(7) . . . . ?
O22 Dy2 O20 N9 75.4(7) . . . . ?
O19 Dy2 O20 N9 -131.8(7) . . . . ?
O18 Dy2 O20 N9 -134.9(6) . . . . ?
O21 Dy2 O20 N9 -0.6(5) . . . . ?
O17 Dy2 O20 N9 148.7(6) . . . . ?
O16 Dy2 O20 N9 -54.6(6) . . . . ?
N8 Dy2 O20 N9 -134.2(6) . . . . ?
Cu2 Dy2 O20 N9 55.4(9) . . . . ?
O15 Cu2 N7 C38 -11.1(9) . . . . ?
N6 Cu2 N7 C38 163.6(9) . . . . ?
O14 Cu2 N7 C38 -89(3) . . . . ?
Dy2 Cu2 N7 C38 1.1(10) . . . . ?
O15 Cu2 N7 C30 168.9(6) . . . . ?
N6 Cu2 N7 C30 -16.5(6) . . . . ?
O14 Cu2 N7 C30 91(3) . . . . ?
Dy2 Cu2 N7 C30 -179.0(4) . . . . ?
O15 Cu2 N6 C31 -76(3) . . . . ?
N7 Cu2 N6 C31 175.0(8) . . . . ?
O14 Cu2 N6 C31 3.5(8) . . . . ?
Dy2 Cu2 N6 C31 -21.3(9) . . . . ?
O15 Cu2 N6 C23 97(3) . . . . ?
N7 Cu2 N6 C23 -11.2(6) . . . . ?
O14 Cu2 N6 C23 177.3(5) . . . . ?
Dy2 Cu2 N6 C23 152.5(4) . . . . ?
Dy2 O22 N10 O26 162.0(9) . . . . ?
Dy2 O22 N10 O23 -21.5(16) . . . . ?
Dy2 O19 N8 O24 176.2(11) . . . . ?
Dy2 O19 N8 O18 -3.9(12) . . . . ?
Dy2 O18 N8 O24 -176.3(12) . . . . ?
Dy2 O18 N8 O19 3.9(12) . . . . ?
O14 Dy2 N8 O24 156(12) . . . . ?
O15 Dy2 N8 O24 88(13) . . . . ?
O22 Dy2 N8 O24 15(13) . . . . ?
O19 Dy2 N8 O24 -60(12) . . . . ?
O20 Dy2 N8 O24 -55(13) . . . . ?
O18 Dy2 N8 O24 124(13) . . . . ?
O21 Dy2 N8 O24 -102(12) . . . . ?
O17 Dy2 N8 O24 27(12) . . . . ?
O16 Dy2 N8 O24 -147(13) . . . . ?
N9 Dy2 N8 O24 -75(13) . . . . ?
Cu2 Dy2 N8 O24 120(12) . . . . ?
O14 Dy2 N8 O19 -143.9(8) . . . . ?
O15 Dy2 N8 O19 148.4(9) . . . . ?
O22 Dy2 N8 O19 75.3(10) . . . . ?
O20 Dy2 N8 O19 5.3(9) . . . . ?
O18 Dy2 N8 O19 -175.9(13) . . . . ?
O21 Dy2 N8 O19 -41.6(10) . . . . ?
O17 Dy2 N8 O19 87.0(9) . . . . ?
O16 Dy2 N8 O19 -87.1(8) . . . . ?
N9 Dy2 N8 O19 -15.0(10) . . . . ?
Cu2 Dy2 N8 O19 -179.7(8) . . . . ?
O14 Dy2 N8 O18 32.0(7) . . . . ?
O15 Dy2 N8 O18 -35.7(7) . . . . ?
O22 Dy2 N8 O18 -108.8(8) . . . . ?
O19 Dy2 N8 O18 175.9(13) . . . . ?
O20 Dy2 N8 O18 -178.8(7) . . . . ?
O21 Dy2 N8 O18 134.2(6) . . . . ?
O17 Dy2 N8 O18 -97.2(7) . . . . ?
O16 Dy2 N8 O18 88.8(7) . . . . ?
N9 Dy2 N8 O18 160.9(6) . . . . ?
Cu2 Dy2 N8 O18 -3.8(7) . . . . ?
Dy2 O20 N9 O25 -175.6(8) . . . . ?
Dy2 O20 N9 O21 1.0(9) . . . . ?
Dy2 O21 N9 O25 175.6(8) . . . . ?
Dy2 O21 N9 O20 -1.0(9) . . . . ?
O14 Dy2 N9 O25 -140(11) . . . . ?
O15 Dy2 N9 O25 -51(11) . . . . ?
O22 Dy2 N9 O25 -48(11) . . . . ?
O19 Dy2 N9 O25 93(11) . . . . ?
O20 Dy2 N9 O25 48(11) . . . . ?
O18 Dy2 N9 O25 112(10) . . . . ?
O21 Dy2 N9 O25 -133(11) . . . . ?
O17 Dy2 N9 O25 15(11) . . . . ?
O16 Dy2 N9 O25 172(11) . . . . ?
N8 Dy2 N9 O25 99(11) . . . . ?
Cu2 Dy2 N9 O25 -100(11) . . . . ?
O14 Dy2 N9 O20 172.2(6) . . . . ?
O15 Dy2 N9 O20 -98.5(8) . . . . ?
O22 Dy2 N9 O20 -96.0(7) . . . . ?
O19 Dy2 N9 O20 44.7(7) . . . . ?
O18 Dy2 N9 O20 64.0(8) . . . . ?
O21 Dy2 N9 O20 179.0(9) . . . . ?
O17 Dy2 N9 O20 -32.4(6) . . . . ?
O16 Dy2 N9 O20 123.9(6) . . . . ?
N8 Dy2 N9 O20 51.3(7) . . . . ?
Cu2 Dy2 N9 O20 -148.0(5) . . . . ?
O14 Dy2 N9 O21 -6.8(6) . . . . ?
O15 Dy2 N9 O21 82.5(8) . . . . ?
O22 Dy2 N9 O21 85.0(6) . . . . ?
O19 Dy2 N9 O21 -134.2(6) . . . . ?
O20 Dy2 N9 O21 -179.0(9) . . . . ?
O18 Dy2 N9 O21 -115.0(6) . . . . ?
O17 Dy2 N9 O21 148.6(6) . . . . ?
O16 Dy2 N9 O21 -55.1(6) . . . . ?
N8 Dy2 N9 O21 -127.7(6) . . . . ?
Cu2 Dy2 N9 O21 33.1(7) . . . . ?
C31 N6 C23 C42 -25.2(12) . . . . ?
Cu2 N6 C23 C42 160.7(7) . . . . ?
C31 N6 C23 C30 -151.1(9) . . . . ?
Cu2 N6 C23 C30 34.9(8) . . . . ?
C32 C25 C26 C37 -2.3(15) . . . . ?
C32 C25 C26 C31 -176.9(9) . . . . ?
C29 C24 C27 C28 0.3(18) . . . . ?
C24 C27 C28 C33 -2.5(16) . . . . ?
C24 C27 C28 C38 174.5(10) . . . . ?
C27 C24 C29 C35 0.5(16) . . . . ?
C38 N7 C30 C43 -13.4(14) . . . . ?
Cu2 N7 C30 C43 166.6(6) . . . . ?
C38 N7 C30 C23 -140.0(10) . . . . ?
Cu2 N7 C30 C23 40.0(8) . . . . ?
N6 C23 C30 N7 -48.3(9) . . . . ?
C42 C23 C30 N7 -177.1(8) . . . . ?
N6 C23 C30 C43 -177.6(8) . . . . ?
C42 C23 C30 C43 53.5(11) . . . . ?
C23 N6 C31 C26 -174.6(8) . . . . ?
Cu2 N6 C31 C26 -1.6(13) . . . . ?
C37 C26 C31 N6 0.9(14) . . . . ?
C25 C26 C31 N6 175.1(9) . . . . ?
C26 C25 C32 C34 4.8(16) . . . . ?
Cu2 O15 C33 C35 157.8(7) . . . . ?
Dy2 O15 C33 C35 17.4(12) . . . . ?
Cu2 O15 C33 C28 -20.4(13) . . . . ?
Dy2 O15 C33 C28 -160.8(7) . . . . ?
C27 C28 C33 O15 -178.0(9) . . . . ?
C38 C28 C33 O15 5.2(15) . . . . ?
C27 C28 C33 C35 3.9(14) . . . . ?
C38 C28 C33 C35 -172.9(9) . . . . ?
C25 C32 C34 C36 -5.6(16) . . . . ?
C39 O17 C35 C33 -177.3(9) . . . . ?
Dy2 O17 C35 C33 -17.0(10) . . . . ?
C39 O17 C35 C29 5.9(14) . . . . ?
Dy2 O17 C35 C29 166.1(8) . . . . ?
O15 C33 C35 O17 1.7(13) . . . . ?
C28 C33 C35 O17 179.9(8) . . . . ?
O15 C33 C35 C29 178.6(9) . . . . ?
C28 C33 C35 C29 -3.2(15) . . . . ?
C24 C29 C35 O17 177.5(9) . . . . ?
C24 C29 C35 C33 0.9(16) . . . . ?
C32 C34 C36 C37 4.0(15) . . . . ?
C32 C34 C36 O16 -175.6(10) . . . . ?
C44 O16 C36 C37 174.7(8) . . . . ?
Dy2 O16 C36 C37 27.5(9) . . . . ?
C44 O16 C36 C34 -5.7(14) . . . . ?
Dy2 O16 C36 C34 -152.8(8) . . . . ?
Cu2 O14 C37 C36 -171.4(6) . . . . ?
Dy2 O14 C37 C36 -31.3(11) . . . . ?
Cu2 O14 C37 C26 7.3(13) . . . . ?
Dy2 O14 C37 C26 147.4(7) . . . . ?
C34 C36 C37 O14 177.3(9) . . . . ?
O16 C36 C37 O14 -3.0(12) . . . . ?
C34 C36 C37 C26 -1.4(14) . . . . ?
O16 C36 C37 C26 178.2(8) . . . . ?
C25 C26 C37 O14 -178.1(9) . . . . ?
C31 C26 C37 O14 -4.0(15) . . . . ?
C25 C26 C37 C36 0.6(13) . . . . ?
C31 C26 C37 C36 174.7(8) . . . . ?
C30 N7 C38 C28 -179.0(8) . . . . ?
Cu2 N7 C38 C28 1.0(14) . . . . ?
C33 C28 C38 N7 5.2(16) . . . . ?
C27 C28 C38 N7 -171.7(10) . . . . ?
C42 C40 C41 C43 -55.6(12) . . . . ?
C41 C40 C42 C23 54.2(12) . . . . ?
N6 C23 C42 C40 -176.5(8) . . . . ?
C30 C23 C42 C40 -53.9(11) . . . . ?
C40 C41 C43 C30 54.6(12) . . . . ?
N7 C30 C43 C41 -177.6(8) . . . . ?
C23 C30 C43 C41 -53.1(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.124
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1046382'
_audit_update_record             
;
2015-04-21 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H24 Cu Ho N5 O13'
_chemical_formula_weight         794.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   11.2841(2)
_cell_length_b                   15.2285(2)
_cell_length_c                   15.8700(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.0070(10)
_cell_angle_gamma                90.00
_cell_volume                     2634.09(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?


_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1564
_exptl_absorpt_coefficient_mu    3.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6984
_exptl_absorpt_correction_T_max  0.8928
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            33030
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         27.62
_reflns_number_total             10933
_reflns_number_gt                9010
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0165P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.008(8)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         10933
_refine_ls_number_parameters     761
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0517
_refine_ls_wR_factor_gt          0.0482
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.15004(2) 0.195472(14) 0.017126(17) 0.03140(7) Uani 1 1 d . . .
Cu1 Cu 0.18832(6) 0.30406(5) -0.15343(5) 0.03258(19) Uani 1 1 d . . .
O1 O 0.1564(3) 0.1866(3) -0.1260(2) 0.0323(10) Uani 1 1 d . . .
O2 O 0.2494(3) 0.3136(3) -0.0296(3) 0.0341(10) Uani 1 1 d . . .
O3 O 0.1048(4) 0.0469(3) -0.0545(3) 0.0363(11) Uani 1 1 d . . .
O4 O 0.2715(4) 0.3015(3) 0.1320(3) 0.0384(12) Uani 1 1 d . . .
O10 O 0.0030(4) 0.3143(3) -0.0746(3) 0.0574(14) Uani 1 1 d . . .
O9 O -0.0651(4) 0.1870(4) -0.0621(3) 0.0504(12) Uani 1 1 d . . .
O8 O 0.0196(4) 0.2651(4) 0.1036(3) 0.0523(14) Uani 1 1 d . . .
O7 O 0.0383(4) 0.1259(4) 0.1103(3) 0.0549(15) Uani 1 1 d . . .
O6 O 0.2801(4) 0.0999(4) 0.1247(3) 0.0497(13) Uani 1 1 d . . .
O5 O 0.3522(3) 0.1351(3) 0.0163(3) 0.0423(11) Uani 1 1 d . . .
O13 O -0.1916(5) 0.2852(4) -0.1320(4) 0.0809(19) Uani 1 1 d . . .
O12 O -0.0898(4) 0.1892(5) 0.1705(4) 0.0872(18) Uani 1 1 d . . .
O11 O 0.4516(5) 0.0421(4) 0.1138(4) 0.0769(18) Uani 1 1 d . . .
N1 N 0.1217(4) 0.2884(3) -0.2766(3) 0.0289(12) Uani 1 1 d . . .
N2 N 0.2180(4) 0.4244(3) -0.1777(3) 0.0303(11) Uani 1 1 d . . .
N5 N -0.0875(5) 0.2638(5) -0.0940(4) 0.0503(17) Uani 1 1 d . . .
N4 N -0.0133(4) 0.1937(6) 0.1296(3) 0.0497(14) Uani 1 1 d . . .
N3 N 0.3659(5) 0.0901(4) 0.0859(3) 0.0412(14) Uani 1 1 d . . .
C1 C 0.2740(5) 0.5475(4) 0.0241(4) 0.0402(16) Uani 1 1 d . . .
H1A H 0.2732 0.6021 -0.0022 0.048 Uiso 1 1 calc R . .
C2 C 0.2046(5) 0.4371(3) -0.2718(3) 0.0336(13) Uani 1 1 d . . .
H2A H 0.2822 0.4191 -0.2836 0.040 Uiso 1 1 calc R . .
C3 C 0.2879(6) 0.5433(5) 0.1129(5) 0.0466(19) Uani 1 1 d . . .
H3A H 0.2963 0.5947 0.1456 0.056 Uiso 1 1 calc R . .
C4 C 0.2613(5) 0.4728(4) -0.0267(4) 0.0306(14) Uani 1 1 d . . .
C5 C 0.1060(5) 0.3747(4) -0.3223(4) 0.0311(14) Uani 1 1 d . . .
H5A H 0.0269 0.3985 -0.3182 0.037 Uiso 1 1 calc R . .
C6 C 0.1023(5) 0.3717(5) -0.4185(4) 0.0436(18) Uani 1 1 d . . .
H6A H 0.0368 0.3332 -0.4491 0.052 Uiso 1 1 calc R . .
H6B H 0.1793 0.3490 -0.4258 0.052 Uiso 1 1 calc R . .
C7 C 0.2756(5) 0.3858(4) 0.1037(4) 0.0287(14) Uani 1 1 d . . .
C8 C 0.0853(5) 0.2162(4) -0.3142(4) 0.0326(17) Uani 1 1 d . . .
H8A H 0.0625 0.2169 -0.3748 0.039 Uiso 1 1 calc R . .
C9 C 0.2435(5) 0.4846(4) -0.1211(4) 0.0370(15) Uani 1 1 d . . .
H9A H 0.2517 0.5413 -0.1408 0.044 Uiso 1 1 calc R . .
C10 C 0.2892(6) 0.4611(5) 0.1540(5) 0.0392(18) Uani 1 1 d . . .
H10A H 0.2991 0.4576 0.2139 0.047 Uiso 1 1 calc R . .
C11 C 0.1041(5) 0.1243(4) -0.1815(4) 0.0276(15) Uani 1 1 d . . .
C12 C 0.0752(5) 0.0451(4) -0.1462(4) 0.0277(14) Uani 1 1 d . . .
C13 C 0.2625(5) 0.3911(4) 0.0124(4) 0.0273(14) Uani 1 1 d . . .
C14 C 0.0681(6) -0.0271(4) -0.0114(5) 0.0437(18) Uani 1 1 d . . .
H14A H 0.1011 -0.0798 -0.0295 0.066 Uiso 1 1 calc R . .
H14B H -0.0198 -0.0307 -0.0265 0.066 Uiso 1 1 calc R . .
H14C H 0.0985 -0.0203 0.0506 0.066 Uiso 1 1 calc R . .
C15 C 0.2801(6) 0.2897(5) 0.2249(4) 0.0509(19) Uani 1 1 d . . .
H15A H 0.3601 0.3073 0.2585 0.076 Uiso 1 1 calc R . .
H15B H 0.2670 0.2290 0.2362 0.076 Uiso 1 1 calc R . .
H15C H 0.2189 0.3250 0.2409 0.076 Uiso 1 1 calc R . .
C16 C 0.0235(5) -0.0233(5) -0.1963(5) 0.0428(18) Uani 1 1 d . . .
H16A H 0.0034 -0.0744 -0.1711 0.051 Uiso 1 1 calc R . .
C17 C 0.0006(6) -0.0158(5) -0.2865(5) 0.0491(19) Uani 1 1 d . . .
H17A H -0.0323 -0.0631 -0.3220 0.059 Uiso 1 1 calc R . .
C18 C 0.0750(5) 0.1318(4) -0.2727(4) 0.0299(16) Uani 1 1 d . . .
C19 C 0.0262(6) 0.0609(5) -0.3232(5) 0.0461(18) Uani 1 1 d . . .
H19A H 0.0103 0.0649 -0.3836 0.055 Uiso 1 1 calc R . .
C20 C 0.0807(6) 0.4649(4) -0.4561(4) 0.0478(18) Uani 1 1 d . . .
H20A H 0.0869 0.4641 -0.5159 0.057 Uiso 1 1 calc R . .
H20B H -0.0019 0.4832 -0.4568 0.057 Uiso 1 1 calc R . .
C21 C 0.1769(6) 0.5301(4) -0.3081(4) 0.0402(16) Uani 1 1 d . . .
H21A H 0.0994 0.5499 -0.2992 0.048 Uiso 1 1 calc R . .
H21B H 0.2407 0.5699 -0.2775 0.048 Uiso 1 1 calc R . .
C22 C 0.1706(5) 0.5309(4) -0.4050(4) 0.0479(16) Uani 1 1 d . . .
H22A H 0.1470 0.5891 -0.4281 0.057 Uiso 1 1 calc R . .
H22B H 0.2514 0.5184 -0.4127 0.057 Uiso 1 1 calc R . .
Ho2 Ho 0.32854(2) 0.103718(14) -0.519449(18) 0.03504(8) Uani 1 1 d . . .
Cu2 Cu 0.32108(7) -0.01219(5) -0.34830(5) 0.0353(2) Uani 1 1 d . . .
O14 O 0.2643(3) -0.0243(3) -0.4713(3) 0.0369(11) Uani 1 1 d . . .
O15 O 0.3233(3) 0.1099(3) -0.3759(2) 0.0345(10) Uani 1 1 d . . .
O16 O 0.2042(4) -0.0082(3) -0.6361(3) 0.0416(13) Uani 1 1 d . . .
O17 O 0.3819(4) 0.2484(3) -0.4448(3) 0.0397(11) Uani 1 1 d . . .
O22 O 0.5379(4) 0.0991(4) -0.4420(3) 0.0628(14) Uani 1 1 d . . .
O23 O 0.5279(5) -0.0272(4) -0.3781(4) 0.097(2) Uani 1 1 d . . .
O21 O 0.4498(4) 0.0212(4) -0.6035(4) 0.0558(14) Uani 1 1 d . . .
O20 O 0.4391(4) 0.1619(3) -0.6174(3) 0.0542(14) Uani 1 1 d . . .
O18 O 0.1191(4) 0.1498(3) -0.5223(3) 0.0539(13) Uani 1 1 d . . .
O19 O 0.1987(4) 0.2022(5) -0.6195(3) 0.0562(14) Uani 1 1 d . . .
O26 O 0.6972(5) 0.0240(5) -0.3856(5) 0.103(2) Uani 1 1 d . . .
O25 O 0.5509(4) 0.0880(4) -0.6845(3) 0.0757(17) Uani 1 1 d . . .
O24 O 0.0163(5) 0.2450(4) -0.6135(4) 0.0795(18) Uani 1 1 d . . .
N6 N 0.3305(4) -0.1355(3) -0.3238(3) 0.0312(11) Uani 1 1 d . . .
N7 N 0.3525(4) 0.0062(4) -0.2257(3) 0.0338(13) Uani 1 1 d . . .
N10 N 0.5887(6) 0.0320(5) -0.4040(4) 0.0505(17) Uani 1 1 d . . .
N9 N 0.4822(4) 0.0898(5) -0.6364(4) 0.0491(16) Uani 1 1 d . . .
N8 N 0.1077(5) 0.2005(5) -0.5867(4) 0.0533(15) Uani 1 1 d . . .
C23 C 0.4926(6) 0.3064(5) -0.2105(5) 0.053(2) Uani 1 1 d . . .
H23A H 0.5275 0.3525 -0.1741 0.063 Uiso 1 1 calc R . .
C24 C 0.3529(6) -0.1700(5) -0.0512(4) 0.0522(19) Uani 1 1 d . . .
H24A H 0.2648 -0.1777 -0.0626 0.063 Uiso 1 1 calc R . .
H24B H 0.3878 -0.1734 0.0114 0.063 Uiso 1 1 calc R . .
C25 C 0.4700(5) 0.3161(5) -0.3011(5) 0.0400(17) Uani 1 1 d . . .
H25A H 0.4927 0.3671 -0.3251 0.048 Uiso 1 1 calc R . .
C26 C 0.3814(5) -0.1505(3) -0.2284(3) 0.0331(13) Uani 1 1 d . . .
H26A H 0.4706 -0.1433 -0.2154 0.040 Uiso 1 1 calc R . .
C27 C 0.4639(6) 0.2294(5) -0.1748(5) 0.0479(19) Uani 1 1 d . . .
H27A H 0.4808 0.2237 -0.1145 0.058 Uiso 1 1 calc R . .
C28 C 0.2696(5) -0.1837(4) -0.4744(4) 0.0304(14) Uani 1 1 d . . .
C29 C 0.3564(6) -0.2398(4) -0.1949(4) 0.0408(17) Uani 1 1 d . . .
H29A H 0.3951 -0.2849 -0.2217 0.049 Uiso 1 1 calc R . .
H29B H 0.2687 -0.2507 -0.2103 0.049 Uiso 1 1 calc R . .
C30 C 0.4090(5) 0.1589(4) -0.2286(4) 0.0336(16) Uani 1 1 d . . .
C31 C 0.2283(6) -0.2489(5) -0.6180(5) 0.0494(19) Uani 1 1 d . . .
H31A H 0.2202 -0.2988 -0.6528 0.059 Uiso 1 1 calc R . .
C32 C 0.2117(6) -0.1675(5) -0.6564(5) 0.0424(18) Uani 1 1 d . . .
H32A H 0.1940 -0.1621 -0.7167 0.051 Uiso 1 1 calc R . .
C33 C 0.3320(5) -0.0768(4) -0.1823(4) 0.0341(14) Uani 1 1 d . . .
H33A H 0.2430 -0.0851 -0.1951 0.041 Uiso 1 1 calc R . .
C34 C 0.3805(6) -0.0797(4) -0.0842(4) 0.0424(17) Uani 1 1 d . . .
H34A H 0.3417 -0.0342 -0.0578 0.051 Uiso 1 1 calc R . .
H34B H 0.4683 -0.0693 -0.0681 0.051 Uiso 1 1 calc R . .
C35 C 0.3797(5) 0.1700(4) -0.3193(4) 0.0291(16) Uani 1 1 d . . .
C36 C 0.3884(5) 0.0790(4) -0.1854(4) 0.0358(17) Uani 1 1 d . . .
H36A H 0.4017 0.0800 -0.1250 0.043 Uiso 1 1 calc R . .
C37 C 0.2216(5) -0.0941(5) -0.6048(5) 0.0359(16) Uani 1 1 d . . .
C38 C 0.4126(5) 0.2476(5) -0.3546(5) 0.0355(16) Uani 1 1 d . . .
C39 C 0.2510(5) -0.0994(4) -0.5147(4) 0.0311(15) Uani 1 1 d . . .
C40 C 0.1852(6) 0.0056(5) -0.7284(4) 0.059(2) Uani 1 1 d . . .
H40A H 0.1197 -0.0315 -0.7597 0.088 Uiso 1 1 calc R . .
H40B H 0.2590 -0.0085 -0.7449 0.088 Uiso 1 1 calc R . .
H40C H 0.1641 0.0659 -0.7421 0.088 Uiso 1 1 calc R . .
C41 C 0.2563(5) -0.2574(4) -0.5302(5) 0.0419(17) Uani 1 1 d . . .
H41A H 0.2670 -0.3133 -0.5058 0.050 Uiso 1 1 calc R . .
C42 C 0.4064(6) -0.2434(4) -0.0962(4) 0.0481(16) Uani 1 1 d . . .
H42A H 0.4951 -0.2379 -0.0815 0.058 Uiso 1 1 calc R . .
H42B H 0.3866 -0.2999 -0.0751 0.058 Uiso 1 1 calc R . .
C43 C 0.3072(5) -0.1970(4) -0.3818(4) 0.0352(14) Uani 1 1 d . . .
H43A H 0.3155 -0.2546 -0.3619 0.042 Uiso 1 1 calc R . .
C44 C 0.4175(6) 0.3253(5) -0.4875(5) 0.051(2) Uani 1 1 d . . .
H44A H 0.3720 0.3755 -0.4769 0.076 Uiso 1 1 calc R . .
H44B H 0.4001 0.3149 -0.5492 0.076 Uiso 1 1 calc R . .
H44C H 0.5037 0.3360 -0.4646 0.076 Uiso 1 1 calc R . .


_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
Ho1 O1 2.295(4) . ?
Ho1 O2 2.340(4) . ?
Ho1 O7 2.422(5) . ?
Ho1 O6 2.427(5) . ?
Ho1 O9 2.431(4) . ?
Ho1 O5 2.463(4) . ?
Ho1 O8 2.494(5) . ?
Ho1 O3 2.524(4) . ?
Ho1 O4 2.553(5) . ?
Ho1 O10 2.626(5) . ?
Ho1 N4 2.879(5) . ?
Ho1 N3 2.885(6) . ?
Cu1 O1 1.897(5) . ?
Cu1 O2 1.912(4) . ?
Cu1 N1 1.919(5) . ?
Cu1 N2 1.920(5) . ?
O1 C11 1.325(7) . ?
O2 C13 1.345(7) . ?
O3 C12 1.407(7) . ?
O3 C14 1.433(7) . ?
O4 C7 1.365(8) . ?
O4 C15 1.463(7) . ?
O10 N5 1.251(7) . ?
O9 N5 1.274(8) . ?
O8 N4 1.254(8) . ?
O7 N4 1.262(8) . ?
O6 N3 1.283(6) . ?
O5 N3 1.274(6) . ?
O13 N5 1.218(6) . ?
O12 N4 1.208(6) . ?
O11 N3 1.202(6) . ?
N1 C8 1.268(8) . ?
N1 C5 1.489(7) . ?
N2 C9 1.264(7) . ?
N2 C2 1.475(6) . ?
C1 C3 1.378(8) . ?
C1 C4 1.380(8) . ?
C1 H1A 0.9300 . ?
C2 C5 1.523(7) . ?
C2 C21 1.530(8) . ?
C2 H2A 0.9800 . ?
C3 C10 1.410(9) . ?
C3 H3A 0.9300 . ?
C4 C13 1.389(8) . ?
C4 C9 1.470(8) . ?
C5 C6 1.517(8) . ?
C5 H5A 0.9800 . ?
C6 C20 1.534(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C10 1.382(9) . ?
C7 C13 1.420(8) . ?
C8 C18 1.461(9) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.404(8) . ?
C11 C18 1.404(8) . ?
C12 C16 1.348(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.391(9) . ?
C16 H16A 0.9300 . ?
C17 C19 1.369(9) . ?
C17 H17A 0.9300 . ?
C18 C19 1.373(8) . ?
C19 H19A 0.9300 . ?
C20 C22 1.507(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.521(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
Ho2 O14 2.280(4) . ?
Ho2 O15 2.295(4) . ?
Ho2 O22 2.365(4) . ?
Ho2 O19 2.389(6) . ?
Ho2 O20 2.400(5) . ?
Ho2 O18 2.454(4) . ?
Ho2 O21 2.485(5) . ?
Ho2 O17 2.500(5) . ?
Ho2 O16 2.637(5) . ?
Ho2 N8 2.854(6) . ?
Ho2 N9 2.857(5) . ?
Ho2 Cu2 3.2586(8) . ?
Cu2 O14 1.899(4) . ?
Cu2 N7 1.906(5) . ?
Cu2 O15 1.912(5) . ?
Cu2 N6 1.915(5) . ?
O14 C39 1.324(7) . ?
O15 C35 1.325(7) . ?
O16 C37 1.395(8) . ?
O16 C40 1.440(7) . ?
O17 C38 1.384(8) . ?
O17 C44 1.460(7) . ?
O22 N10 1.248(8) . ?
O23 N10 1.264(7) . ?
O21 N9 1.264(8) . ?
O20 N9 1.269(8) . ?
O18 N8 1.259(7) . ?
O19 N8 1.267(6) . ?
O26 N10 1.190(7) . ?
O25 N9 1.220(6) . ?
O24 N8 1.216(7) . ?
N6 C43 1.292(7) . ?
N6 C26 1.491(6) . ?
N7 C36 1.291(8) . ?
N7 C33 1.487(7) . ?
C23 C27 1.378(10) . ?
C23 C25 1.402(9) . ?
C23 H23A 0.9300 . ?
C24 C34 1.532(9) . ?
C24 C42 1.533(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C38 1.394(9) . ?
C25 H25A 0.9300 . ?
C26 C29 1.513(8) . ?
C26 C33 1.522(7) . ?
C26 H26A 0.9800 . ?
C27 C30 1.411(9) . ?
C27 H27A 0.9300 . ?
C28 C41 1.412(8) . ?
C28 C39 1.424(8) . ?
C28 C43 1.434(8) . ?
C29 C42 1.521(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C35 1.400(8) . ?
C30 C36 1.446(9) . ?
C31 C41 1.353(9) . ?
C31 C32 1.373(10) . ?
C31 H31A 0.9300 . ?
C32 C37 1.373(9) . ?
C32 H32A 0.9300 . ?
C33 C34 1.511(8) . ?
C33 H33A 0.9800 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C38 1.398(8) . ?
C36 H36A 0.9300 . ?
C37 C39 1.384(8) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ho1 O2 65.84(15) . . ?
O1 Ho1 O7 137.17(17) . . ?
O2 Ho1 O7 153.90(16) . . ?
O1 Ho1 O6 119.51(16) . . ?
O2 Ho1 O6 115.60(16) . . ?
O7 Ho1 O6 67.90(15) . . ?
O1 Ho1 O9 76.60(13) . . ?
O2 Ho1 O9 111.91(16) . . ?
O7 Ho1 O9 71.60(17) . . ?
O6 Ho1 O9 132.29(19) . . ?
O1 Ho1 O5 72.94(14) . . ?
O2 Ho1 O5 76.40(14) . . ?
O7 Ho1 O5 117.98(16) . . ?
O6 Ho1 O5 52.21(14) . . ?
O9 Ho1 O5 141.25(15) . . ?
O1 Ho1 O8 138.05(16) . . ?
O2 Ho1 O8 104.29(16) . . ?
O7 Ho1 O8 51.35(14) . . ?
O6 Ho1 O8 101.76(17) . . ?
O9 Ho1 O8 69.79(15) . . ?
O5 Ho1 O8 147.24(16) . . ?
O1 Ho1 O3 63.67(15) . . ?
O2 Ho1 O3 127.17(14) . . ?
O7 Ho1 O3 78.81(16) . . ?
O6 Ho1 O3 78.11(18) . . ?
O9 Ho1 O3 70.18(16) . . ?
O5 Ho1 O3 75.10(13) . . ?
O8 Ho1 O3 123.33(15) . . ?
O1 Ho1 O4 126.54(14) . . ?
O2 Ho1 O4 61.80(14) . . ?
O7 Ho1 O4 96.24(17) . . ?
O6 Ho1 O4 76.23(16) . . ?
O9 Ho1 O4 133.05(16) . . ?
O5 Ho1 O4 85.01(14) . . ?
O8 Ho1 O4 67.80(15) . . ?
O3 Ho1 O4 153.80(14) . . ?
O1 Ho1 O10 70.66(15) . . ?
O2 Ho1 O10 65.18(14) . . ?
O7 Ho1 O10 106.61(15) . . ?
O6 Ho1 O10 169.59(17) . . ?
O9 Ho1 O10 49.22(17) . . ?
O5 Ho1 O10 135.05(15) . . ?
O8 Ho1 O10 68.52(16) . . ?
O3 Ho1 O10 110.05(15) . . ?
O4 Ho1 O10 96.06(16) . . ?
O1 Ho1 N4 143.34(13) . . ?
O2 Ho1 N4 129.8(2) . . ?
O7 Ho1 N4 25.73(19) . . ?
O6 Ho1 N4 85.77(16) . . ?
O9 Ho1 N4 66.80(14) . . ?
O5 Ho1 N4 137.93(17) . . ?
O8 Ho1 N4 25.72(19) . . ?
O3 Ho1 N4 100.56(19) . . ?
O4 Ho1 N4 82.80(16) . . ?
O10 Ho1 N4 86.33(17) . . ?
O1 Ho1 N3 95.86(15) . . ?
O2 Ho1 N3 96.94(15) . . ?
O7 Ho1 N3 92.73(16) . . ?
O6 Ho1 N3 26.18(13) . . ?
O9 Ho1 N3 142.96(17) . . ?
O5 Ho1 N3 26.07(13) . . ?
O8 Ho1 N3 126.10(16) . . ?
O3 Ho1 N3 73.99(14) . . ?
O4 Ho1 N3 80.63(15) . . ?
O10 Ho1 N3 160.64(15) . . ?
N4 Ho1 N3 111.94(17) . . ?
O1 Cu1 O2 82.83(17) . . ?
O1 Cu1 N1 94.0(2) . . ?
O2 Cu1 N1 176.6(2) . . ?
O1 Cu1 N2 177.83(18) . . ?
O2 Cu1 N2 95.64(19) . . ?
N1 Cu1 N2 87.5(2) . . ?
O1 Cu1 Ho1 42.70(11) . . ?
O2 Cu1 Ho1 44.19(12) . . ?
N1 Cu1 Ho1 132.43(15) . . ?
N2 Cu1 Ho1 135.30(14) . . ?
C11 O1 Cu1 126.9(4) . . ?
C11 O1 Ho1 125.2(4) . . ?
Cu1 O1 Ho1 103.21(19) . . ?
C13 O2 Cu1 122.8(4) . . ?
C13 O2 Ho1 121.1(3) . . ?
Cu1 O2 Ho1 101.10(17) . . ?
C12 O3 C14 117.2(5) . . ?
C12 O3 Ho1 116.7(4) . . ?
C14 O3 Ho1 122.7(4) . . ?
C7 O4 C15 116.6(5) . . ?
C7 O4 Ho1 114.7(4) . . ?
C15 O4 Ho1 121.7(4) . . ?
N5 O10 Ho1 94.1(4) . . ?
N5 O9 Ho1 103.0(4) . . ?
N4 O8 Ho1 94.6(4) . . ?
N4 O7 Ho1 97.8(4) . . ?
N3 O6 Ho1 97.3(4) . . ?
N3 O5 Ho1 95.8(3) . . ?
C8 N1 C5 123.7(5) . . ?
C8 N1 Cu1 125.4(5) . . ?
C5 N1 Cu1 110.6(4) . . ?
C9 N2 C2 124.7(5) . . ?
C9 N2 Cu1 124.7(4) . . ?
C2 N2 Cu1 110.5(3) . . ?
O13 N5 O10 125.3(7) . . ?
O13 N5 O9 120.6(6) . . ?
O10 N5 O9 113.7(5) . . ?
O12 N4 O8 122.7(8) . . ?
O12 N4 O7 121.5(8) . . ?
O8 N4 O7 115.8(5) . . ?
O12 N4 Ho1 173.9(5) . . ?
O8 N4 Ho1 59.7(3) . . ?
O7 N4 Ho1 56.4(3) . . ?
O11 N3 O5 123.5(6) . . ?
O11 N3 O6 122.0(6) . . ?
O5 N3 O6 114.6(5) . . ?
O11 N3 Ho1 176.3(5) . . ?
O5 N3 Ho1 58.1(3) . . ?
O6 N3 Ho1 56.6(3) . . ?
C3 C1 C4 121.8(6) . . ?
C3 C1 H1A 119.1 . . ?
C4 C1 H1A 119.1 . . ?
N2 C2 C5 108.7(4) . . ?
N2 C2 C21 117.4(5) . . ?
C5 C2 C21 109.2(4) . . ?
N2 C2 H2A 107.0 . . ?
C5 C2 H2A 107.0 . . ?
C21 C2 H2A 107.0 . . ?
C1 C3 C10 119.9(7) . . ?
C1 C3 H3A 120.0 . . ?
C10 C3 H3A 120.0 . . ?
C1 C4 C13 119.3(6) . . ?
C1 C4 C9 117.4(6) . . ?
C13 C4 C9 123.3(6) . . ?
N1 C5 C6 115.6(5) . . ?
N1 C5 C2 108.4(4) . . ?
C6 C5 C2 111.9(5) . . ?
N1 C5 H5A 106.8 . . ?
C6 C5 H5A 106.8 . . ?
C2 C5 H5A 106.8 . . ?
C5 C6 C20 108.9(6) . . ?
C5 C6 H6A 109.9 . . ?
C20 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
C20 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
O4 C7 C10 126.8(6) . . ?
O4 C7 C13 112.7(6) . . ?
C10 C7 C13 120.5(6) . . ?
N1 C8 C18 127.2(6) . . ?
N1 C8 H8A 116.4 . . ?
C18 C8 H8A 116.4 . . ?
N2 C9 C4 125.6(6) . . ?
N2 C9 H9A 117.2 . . ?
C4 C9 H9A 117.2 . . ?
C7 C10 C3 118.9(6) . . ?
C7 C10 H10A 120.6 . . ?
C3 C10 H10A 120.6 . . ?
O1 C11 C12 117.4(6) . . ?
O1 C11 C18 124.9(6) . . ?
C12 C11 C18 117.7(6) . . ?
C16 C12 C11 122.6(6) . . ?
C16 C12 O3 125.2(6) . . ?
C11 C12 O3 112.2(6) . . ?
O2 C13 C4 125.2(6) . . ?
O2 C13 C7 115.2(5) . . ?
C4 C13 C7 119.6(6) . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 118.7(7) . . ?
C12 C16 H16A 120.6 . . ?
C17 C16 H16A 120.6 . . ?
C19 C17 C16 120.3(7) . . ?
C19 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C19 C18 C11 119.3(6) . . ?
C19 C18 C8 119.7(6) . . ?
C11 C18 C8 120.8(6) . . ?
C17 C19 C18 121.3(7) . . ?
C17 C19 H19A 119.3 . . ?
C18 C19 H19A 119.3 . . ?
C22 C20 C6 112.9(5) . . ?
C22 C20 H20A 109.0 . . ?
C6 C20 H20A 109.0 . . ?
C22 C20 H20B 109.0 . . ?
C6 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C2 109.9(5) . . ?
C22 C21 H21A 109.7 . . ?
C2 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
C2 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C20 C22 C21 112.8(5) . . ?
C20 C22 H22A 109.0 . . ?
C21 C22 H22A 109.0 . . ?
C20 C22 H22B 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
O14 Ho2 O15 67.07(16) . . ?
O14 Ho2 O22 99.31(18) . . ?
O15 Ho2 O22 76.35(14) . . ?
O14 Ho2 O19 124.46(17) . . ?
O15 Ho2 O19 117.69(17) . . ?
O22 Ho2 O19 136.2(2) . . ?
O14 Ho2 O20 142.80(17) . . ?
O15 Ho2 O20 141.12(18) . . ?
O22 Ho2 O20 74.40(17) . . ?
O19 Ho2 O20 70.74(16) . . ?
O14 Ho2 O18 82.11(15) . . ?
O15 Ho2 O18 74.63(15) . . ?
O22 Ho2 O18 147.73(18) . . ?
O19 Ho2 O18 52.15(16) . . ?
O20 Ho2 O18 122.79(17) . . ?
O14 Ho2 O21 90.82(16) . . ?
O15 Ho2 O21 135.42(17) . . ?
O22 Ho2 O21 69.47(18) . . ?
O19 Ho2 O21 106.79(18) . . ?
O20 Ho2 O21 52.31(16) . . ?
O18 Ho2 O21 142.75(16) . . ?
O14 Ho2 O17 130.80(15) . . ?
O15 Ho2 O17 63.82(15) . . ?
O22 Ho2 O17 72.20(19) . . ?
O19 Ho2 O17 78.04(19) . . ?
O20 Ho2 O17 83.08(16) . . ?
O18 Ho2 O17 82.50(15) . . ?
O21 Ho2 O17 126.97(15) . . ?
O14 Ho2 O16 61.65(15) . . ?
O15 Ho2 O16 125.26(15) . . ?
O22 Ho2 O16 128.61(19) . . ?
O19 Ho2 O16 79.39(17) . . ?
O20 Ho2 O16 93.17(17) . . ?
O18 Ho2 O16 80.62(15) . . ?
O21 Ho2 O16 64.11(15) . . ?
O17 Ho2 O16 157.09(14) . . ?
O14 Ho2 N8 104.12(18) . . ?
O15 Ho2 N8 96.05(15) . . ?
O22 Ho2 N8 150.2(2) . . ?
O19 Ho2 N8 26.09(15) . . ?
O20 Ho2 N8 96.74(17) . . ?
O18 Ho2 N8 26.08(15) . . ?
O21 Ho2 N8 127.56(17) . . ?
O17 Ho2 N8 78.58(17) . . ?
O16 Ho2 N8 79.44(17) . . ?
O14 Ho2 N9 116.97(19) . . ?
O15 Ho2 N9 145.43(13) . . ?
O22 Ho2 N9 69.09(15) . . ?
O19 Ho2 N9 89.18(17) . . ?
O20 Ho2 N9 26.12(18) . . ?
O18 Ho2 N9 138.80(16) . . ?
O21 Ho2 N9 26.21(19) . . ?
O17 Ho2 N9 105.12(17) . . ?
O16 Ho2 N9 78.35(16) . . ?
N8 Ho2 N9 114.43(17) . . ?
O14 Ho2 Cu2 34.75(11) . . ?
O15 Ho2 Cu2 35.15(13) . . ?
O22 Ho2 Cu2 77.79(13) . . ?
O19 Ho2 Cu2 138.58(11) . . ?
O20 Ho2 Cu2 150.42(11) . . ?
O18 Ho2 Cu2 86.44(12) . . ?
O21 Ho2 Cu2 108.06(13) . . ?
O17 Ho2 Cu2 97.91(10) . . ?
O16 Ho2 Cu2 96.38(11) . . ?
N8 Ho2 Cu2 112.50(13) . . ?
N9 Ho2 Cu2 130.72(14) . . ?
O14 Cu2 N7 170.95(18) . . ?
O14 Cu2 O15 83.08(18) . . ?
N7 Cu2 O15 94.6(2) . . ?
O14 Cu2 N6 95.74(19) . . ?
N7 Cu2 N6 87.2(2) . . ?
O15 Cu2 N6 175.41(16) . . ?
O14 Cu2 Ho2 43.16(13) . . ?
N7 Cu2 Ho2 137.14(17) . . ?
O15 Cu2 Ho2 43.72(11) . . ?
N6 Cu2 Ho2 133.52(14) . . ?
C39 O14 Cu2 125.5(4) . . ?
C39 O14 Ho2 124.6(4) . . ?
Cu2 O14 Ho2 102.10(19) . . ?
C35 O15 Cu2 123.3(4) . . ?
C35 O15 Ho2 124.8(4) . . ?
Cu2 O15 Ho2 101.14(19) . . ?
C37 O16 C40 118.0(6) . . ?
C37 O16 Ho2 110.8(4) . . ?
C40 O16 Ho2 122.2(4) . . ?
C38 O17 C44 117.6(5) . . ?
C38 O17 Ho2 116.6(4) . . ?
C44 O17 Ho2 123.2(4) . . ?
N10 O22 Ho2 123.2(5) . . ?
N9 O21 Ho2 93.6(4) . . ?
N9 O20 Ho2 97.5(4) . . ?
N8 O18 Ho2 95.0(3) . . ?
N8 O19 Ho2 97.9(4) . . ?
C43 N6 C26 124.5(5) . . ?
C43 N6 Cu2 125.1(4) . . ?
C26 N6 Cu2 110.1(3) . . ?
C36 N7 C33 124.5(6) . . ?
C36 N7 Cu2 125.7(5) . . ?
C33 N7 Cu2 109.7(4) . . ?
O26 N10 O22 121.2(6) . . ?
O26 N10 O23 117.3(7) . . ?
O22 N10 O23 121.4(6) . . ?
O25 N9 O21 122.6(7) . . ?
O25 N9 O20 120.9(7) . . ?
O21 N9 O20 116.5(5) . . ?
O25 N9 Ho2 176.5(6) . . ?
O21 N9 Ho2 60.2(3) . . ?
O20 N9 Ho2 56.4(3) . . ?
O24 N8 O18 121.7(6) . . ?
O24 N8 O19 123.3(7) . . ?
O18 N8 O19 115.0(6) . . ?
O24 N8 Ho2 177.1(6) . . ?
O18 N8 Ho2 59.0(3) . . ?
O19 N8 Ho2 56.0(4) . . ?
C27 C23 C25 120.8(7) . . ?
C27 C23 H23A 119.6 . . ?
C25 C23 H23A 119.6 . . ?
C34 C24 C42 110.8(5) . . ?
C34 C24 H24A 109.5 . . ?
C42 C24 H24A 109.5 . . ?
C34 C24 H24B 109.5 . . ?
C42 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C38 C25 C23 118.6(7) . . ?
C38 C25 H25A 120.7 . . ?
C23 C25 H25A 120.7 . . ?
N6 C26 C29 115.9(5) . . ?
N6 C26 C33 106.4(4) . . ?
C29 C26 C33 111.6(4) . . ?
N6 C26 H26A 107.5 . . ?
C29 C26 H26A 107.5 . . ?
C33 C26 H26A 107.5 . . ?
C23 C27 C30 120.7(7) . . ?
C23 C27 H27A 119.6 . . ?
C30 C27 H27A 119.6 . . ?
C41 C28 C39 117.1(6) . . ?
C41 C28 C43 119.0(6) . . ?
C39 C28 C43 123.8(6) . . ?
C26 C29 C42 109.9(5) . . ?
C26 C29 H29A 109.7 . . ?
C42 C29 H29A 109.7 . . ?
C26 C29 H29B 109.7 . . ?
C42 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C35 C30 C27 118.7(6) . . ?
C35 C30 C36 124.4(6) . . ?
C27 C30 C36 116.9(6) . . ?
C41 C31 C32 120.8(7) . . ?
C41 C31 H31A 119.6 . . ?
C32 C31 H31A 119.6 . . ?
C31 C32 C37 119.3(7) . . ?
C31 C32 H32A 120.3 . . ?
C37 C32 H32A 120.3 . . ?
N7 C33 C34 116.3(5) . . ?
N7 C33 C26 106.5(4) . . ?
C34 C33 C26 113.2(5) . . ?
N7 C33 H33A 106.8 . . ?
C34 C33 H33A 106.8 . . ?
C26 C33 H33A 106.8 . . ?
C33 C34 C24 109.1(6) . . ?
C33 C34 H34A 109.9 . . ?
C24 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
C24 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
O15 C35 C38 116.3(6) . . ?
O15 C35 C30 123.9(6) . . ?
C38 C35 C30 119.8(6) . . ?
N7 C36 C30 123.7(6) . . ?
N7 C36 H36A 118.1 . . ?
C30 C36 H36A 118.1 . . ?
C32 C37 C39 121.9(7) . . ?
C32 C37 O16 124.6(6) . . ?
C39 C37 O16 113.5(6) . . ?
O17 C38 C25 125.1(6) . . ?
O17 C38 C35 113.7(6) . . ?
C25 C38 C35 121.2(7) . . ?
O14 C39 C37 116.8(6) . . ?
O14 C39 C28 124.2(6) . . ?
C37 C39 C28 119.0(6) . . ?
O16 C40 H40A 109.5 . . ?
O16 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O16 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C31 C41 C28 121.9(7) . . ?
C31 C41 H41A 119.1 . . ?
C28 C41 H41A 119.1 . . ?
C29 C42 C24 111.5(5) . . ?
C29 C42 H42A 109.3 . . ?
C24 C42 H42A 109.3 . . ?
C29 C42 H42B 109.3 . . ?
C24 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
N6 C43 C28 125.5(6) . . ?
N6 C43 H43A 117.3 . . ?
C28 C43 H43A 117.3 . . ?
O17 C44 H44A 109.5 . . ?
O17 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O17 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

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
O2 Ho1 Cu1 O1 148.3(2) . . . . ?
O7 Ho1 Cu1 O1 -82.3(4) . . . . ?
O6 Ho1 Cu1 O1 78.2(3) . . . . ?
O9 Ho1 Cu1 O1 -72.1(2) . . . . ?
O5 Ho1 Cu1 O1 70.96(19) . . . . ?
O8 Ho1 Cu1 O1 -136.8(2) . . . . ?
O3 Ho1 Cu1 O1 -2.75(18) . . . . ?
O4 Ho1 Cu1 O1 155.03(18) . . . . ?
O10 Ho1 Cu1 O1 -112.1(2) . . . . ?
N4 Ho1 Cu1 O1 -118.8(3) . . . . ?
N3 Ho1 Cu1 O1 72.9(2) . . . . ?
O1 Ho1 Cu1 O2 -148.3(2) . . . . ?
O7 Ho1 Cu1 O2 129.4(4) . . . . ?
O6 Ho1 Cu1 O2 -70.1(3) . . . . ?
O9 Ho1 Cu1 O2 139.6(2) . . . . ?
O5 Ho1 Cu1 O2 -77.3(2) . . . . ?
O8 Ho1 Cu1 O2 74.9(2) . . . . ?
O3 Ho1 Cu1 O2 -151.1(2) . . . . ?
O4 Ho1 Cu1 O2 6.7(2) . . . . ?
O10 Ho1 Cu1 O2 99.6(2) . . . . ?
N4 Ho1 Cu1 O2 92.9(3) . . . . ?
N3 Ho1 Cu1 O2 -75.4(2) . . . . ?
O1 Ho1 Cu1 N1 31.6(2) . . . . ?
O2 Ho1 Cu1 N1 179.9(3) . . . . ?
O7 Ho1 Cu1 N1 -50.7(4) . . . . ?
O6 Ho1 Cu1 N1 109.7(3) . . . . ?
O9 Ho1 Cu1 N1 -40.5(2) . . . . ?
O5 Ho1 Cu1 N1 102.5(2) . . . . ?
O8 Ho1 Cu1 N1 -105.2(2) . . . . ?
O3 Ho1 Cu1 N1 28.8(2) . . . . ?
O4 Ho1 Cu1 N1 -173.4(2) . . . . ?
O10 Ho1 Cu1 N1 -80.5(2) . . . . ?
N4 Ho1 Cu1 N1 -87.2(3) . . . . ?
N3 Ho1 Cu1 N1 104.5(2) . . . . ?
O1 Ho1 Cu1 N2 178.8(2) . . . . ?
O2 Ho1 Cu1 N2 -32.9(2) . . . . ?
O7 Ho1 Cu1 N2 96.5(4) . . . . ?
O6 Ho1 Cu1 N2 -103.1(3) . . . . ?
O9 Ho1 Cu1 N2 106.7(2) . . . . ?
O5 Ho1 Cu1 N2 -110.3(2) . . . . ?
O8 Ho1 Cu1 N2 42.0(2) . . . . ?
O3 Ho1 Cu1 N2 176.0(2) . . . . ?
O4 Ho1 Cu1 N2 -26.2(2) . . . . ?
O10 Ho1 Cu1 N2 66.7(2) . . . . ?
N4 Ho1 Cu1 N2 60.0(3) . . . . ?
N3 Ho1 Cu1 N2 -108.4(2) . . . . ?
O2 Cu1 O1 C11 178.3(4) . . . . ?
N1 Cu1 O1 C11 -0.5(4) . . . . ?
N2 Cu1 O1 C11 133(5) . . . . ?
Ho1 Cu1 O1 C11 156.7(5) . . . . ?
O2 Cu1 O1 Ho1 21.66(15) . . . . ?
N1 Cu1 O1 Ho1 -157.20(17) . . . . ?
N2 Cu1 O1 Ho1 -24(5) . . . . ?
O2 Ho1 O1 C11 -176.3(4) . . . . ?
O7 Ho1 O1 C11 -11.8(5) . . . . ?
O6 Ho1 O1 C11 76.8(4) . . . . ?
O9 Ho1 O1 C11 -54.5(4) . . . . ?
O5 Ho1 O1 C11 101.2(4) . . . . ?
O8 Ho1 O1 C11 -91.7(5) . . . . ?
O3 Ho1 O1 C11 19.8(4) . . . . ?
O4 Ho1 O1 C11 171.3(4) . . . . ?
O10 Ho1 O1 C11 -105.6(4) . . . . ?
N4 Ho1 O1 C11 -51.4(6) . . . . ?
N3 Ho1 O1 C11 88.7(4) . . . . ?
O2 Ho1 O1 Cu1 -19.14(14) . . . . ?
O7 Ho1 O1 Cu1 145.43(19) . . . . ?
O6 Ho1 O1 Cu1 -126.0(2) . . . . ?
O9 Ho1 O1 Cu1 102.7(2) . . . . ?
O5 Ho1 O1 Cu1 -101.57(17) . . . . ?
O8 Ho1 O1 Cu1 65.5(3) . . . . ?
O3 Ho1 O1 Cu1 177.0(2) . . . . ?
O4 Ho1 O1 Cu1 -31.5(2) . . . . ?
O10 Ho1 O1 Cu1 51.58(16) . . . . ?
N4 Ho1 O1 Cu1 105.8(3) . . . . ?
N3 Ho1 O1 Cu1 -114.15(18) . . . . ?
O1 Cu1 O2 C13 -159.9(4) . . . . ?
N1 Cu1 O2 C13 -140(3) . . . . ?
N2 Cu1 O2 C13 18.5(4) . . . . ?
Ho1 Cu1 O2 C13 -138.9(5) . . . . ?
O1 Cu1 O2 Ho1 -21.05(15) . . . . ?
N1 Cu1 O2 Ho1 -1(3) . . . . ?
N2 Cu1 O2 Ho1 157.40(16) . . . . ?
O1 Ho1 O2 C13 158.6(4) . . . . ?
O7 Ho1 O2 C13 2.8(6) . . . . ?
O6 Ho1 O2 C13 -88.9(4) . . . . ?
O9 Ho1 O2 C13 95.6(4) . . . . ?
O5 Ho1 O2 C13 -124.3(4) . . . . ?
O8 Ho1 O2 C13 21.9(4) . . . . ?
O3 Ho1 O2 C13 176.7(4) . . . . ?
O4 Ho1 O2 C13 -32.7(4) . . . . ?
O10 Ho1 O2 C13 79.6(4) . . . . ?
N4 Ho1 O2 C13 18.1(5) . . . . ?
N3 Ho1 O2 C13 -108.1(4) . . . . ?
O1 Ho1 O2 Cu1 18.83(15) . . . . ?
O7 Ho1 O2 Cu1 -136.9(3) . . . . ?
O6 Ho1 O2 Cu1 131.40(18) . . . . ?
O9 Ho1 O2 Cu1 -44.2(2) . . . . ?
O5 Ho1 O2 Cu1 95.99(18) . . . . ?
O8 Ho1 O2 Cu1 -117.79(18) . . . . ?
O3 Ho1 O2 Cu1 37.0(2) . . . . ?
O4 Ho1 O2 Cu1 -172.4(2) . . . . ?
O10 Ho1 O2 Cu1 -60.07(17) . . . . ?
N4 Ho1 O2 Cu1 -121.59(18) . . . . ?
N3 Ho1 O2 Cu1 112.16(18) . . . . ?
O1 Ho1 O3 C12 -16.9(3) . . . . ?
O2 Ho1 O3 C12 -35.5(4) . . . . ?
O7 Ho1 O3 C12 141.8(4) . . . . ?
O6 Ho1 O3 C12 -148.7(3) . . . . ?
O9 Ho1 O3 C12 67.5(3) . . . . ?
O5 Ho1 O3 C12 -95.0(3) . . . . ?
O8 Ho1 O3 C12 115.0(3) . . . . ?
O4 Ho1 O3 C12 -136.9(4) . . . . ?
O10 Ho1 O3 C12 38.1(4) . . . . ?
N4 Ho1 O3 C12 128.0(3) . . . . ?
N3 Ho1 O3 C12 -122.0(3) . . . . ?
O1 Ho1 O3 C14 -175.5(5) . . . . ?
O2 Ho1 O3 C14 166.0(4) . . . . ?
O7 Ho1 O3 C14 -16.8(4) . . . . ?
O6 Ho1 O3 C14 52.7(4) . . . . ?
O9 Ho1 O3 C14 -91.1(4) . . . . ?
O5 Ho1 O3 C14 106.4(4) . . . . ?
O8 Ho1 O3 C14 -43.6(5) . . . . ?
O4 Ho1 O3 C14 64.5(5) . . . . ?
O10 Ho1 O3 C14 -120.5(4) . . . . ?
N4 Ho1 O3 C14 -30.6(4) . . . . ?
N3 Ho1 O3 C14 79.4(4) . . . . ?
O1 Ho1 O4 C7 43.3(4) . . . . ?
O2 Ho1 O4 C7 30.5(3) . . . . ?
O7 Ho1 O4 C7 -134.6(4) . . . . ?
O6 Ho1 O4 C7 160.0(4) . . . . ?
O9 Ho1 O4 C7 -64.0(4) . . . . ?
O5 Ho1 O4 C7 107.7(4) . . . . ?
O8 Ho1 O4 C7 -91.0(4) . . . . ?
O3 Ho1 O4 C7 148.1(4) . . . . ?
O10 Ho1 O4 C7 -27.1(4) . . . . ?
N4 Ho1 O4 C7 -112.6(4) . . . . ?
N3 Ho1 O4 C7 133.6(4) . . . . ?
O1 Ho1 O4 C15 -167.1(4) . . . . ?
O2 Ho1 O4 C15 -179.8(5) . . . . ?
O7 Ho1 O4 C15 15.1(5) . . . . ?
O6 Ho1 O4 C15 -50.3(4) . . . . ?
O9 Ho1 O4 C15 85.7(5) . . . . ?
O5 Ho1 O4 C15 -102.6(4) . . . . ?
O8 Ho1 O4 C15 58.7(4) . . . . ?
O3 Ho1 O4 C15 -62.2(5) . . . . ?
O10 Ho1 O4 C15 122.6(4) . . . . ?
N4 Ho1 O4 C15 37.1(5) . . . . ?
N3 Ho1 O4 C15 -76.7(4) . . . . ?
O1 Ho1 O10 N5 88.6(4) . . . . ?
O2 Ho1 O10 N5 160.2(4) . . . . ?
O7 Ho1 O10 N5 -46.4(4) . . . . ?
O6 Ho1 O10 N5 -103.1(10) . . . . ?
O9 Ho1 O10 N5 -0.2(4) . . . . ?
O5 Ho1 O10 N5 126.2(4) . . . . ?
O8 Ho1 O10 N5 -81.5(4) . . . . ?
O3 Ho1 O10 N5 37.5(4) . . . . ?
O4 Ho1 O10 N5 -144.8(4) . . . . ?
N4 Ho1 O10 N5 -62.4(4) . . . . ?
N3 Ho1 O10 N5 136.3(5) . . . . ?
O1 Ho1 O9 N5 -75.7(4) . . . . ?
O2 Ho1 O9 N5 -19.0(4) . . . . ?
O7 Ho1 O9 N5 133.4(4) . . . . ?
O6 Ho1 O9 N5 166.4(4) . . . . ?
O5 Ho1 O9 N5 -114.5(4) . . . . ?
O8 Ho1 O9 N5 78.8(4) . . . . ?
O3 Ho1 O9 N5 -142.2(4) . . . . ?
O4 Ho1 O9 N5 52.3(4) . . . . ?
O10 Ho1 O9 N5 0.2(4) . . . . ?
N4 Ho1 O9 N5 106.3(4) . . . . ?
N3 Ho1 O9 N5 -157.5(4) . . . . ?
O1 Ho1 O8 N4 117.1(4) . . . . ?
O2 Ho1 O8 N4 -173.3(3) . . . . ?
O7 Ho1 O8 N4 -3.9(3) . . . . ?
O6 Ho1 O8 N4 -52.7(4) . . . . ?
O9 Ho1 O8 N4 78.3(4) . . . . ?
O5 Ho1 O8 N4 -86.3(4) . . . . ?
O3 Ho1 O8 N4 30.7(4) . . . . ?
O4 Ho1 O8 N4 -122.4(4) . . . . ?
O10 Ho1 O8 N4 131.2(4) . . . . ?
N3 Ho1 O8 N4 -63.4(4) . . . . ?
O1 Ho1 O7 N4 -118.7(4) . . . . ?
O2 Ho1 O7 N4 27.9(6) . . . . ?
O6 Ho1 O7 N4 131.2(4) . . . . ?
O9 Ho1 O7 N4 -74.6(4) . . . . ?
O5 Ho1 O7 N4 146.5(3) . . . . ?
O8 Ho1 O7 N4 3.9(3) . . . . ?
O3 Ho1 O7 N4 -147.2(4) . . . . ?
O4 Ho1 O7 N4 58.8(4) . . . . ?
O10 Ho1 O7 N4 -39.4(4) . . . . ?
N3 Ho1 O7 N4 139.7(4) . . . . ?
O1 Ho1 O6 N3 27.6(5) . . . . ?
O2 Ho1 O6 N3 -47.9(5) . . . . ?
O7 Ho1 O6 N3 160.5(5) . . . . ?
O9 Ho1 O6 N3 126.5(4) . . . . ?
O5 Ho1 O6 N3 -2.4(4) . . . . ?
O8 Ho1 O6 N3 -160.2(4) . . . . ?
O3 Ho1 O6 N3 77.9(4) . . . . ?
O4 Ho1 O6 N3 -96.8(4) . . . . ?
O10 Ho1 O6 N3 -139.7(8) . . . . ?
N4 Ho1 O6 N3 179.6(4) . . . . ?
O1 Ho1 O5 N3 -150.5(4) . . . . ?
O2 Ho1 O5 N3 141.0(4) . . . . ?
O7 Ho1 O5 N3 -15.6(4) . . . . ?
O6 Ho1 O5 N3 2.4(4) . . . . ?
O9 Ho1 O5 N3 -110.8(4) . . . . ?
O8 Ho1 O5 N3 45.7(5) . . . . ?
O3 Ho1 O5 N3 -83.9(4) . . . . ?
O4 Ho1 O5 N3 78.8(4) . . . . ?
O10 Ho1 O5 N3 172.4(3) . . . . ?
N4 Ho1 O5 N3 5.4(5) . . . . ?
O1 Cu1 N1 C8 -6.0(5) . . . . ?
O2 Cu1 N1 C8 -25(3) . . . . ?
N2 Cu1 N1 C8 175.6(5) . . . . ?
Ho1 Cu1 N1 C8 -26.8(5) . . . . ?
O1 Cu1 N1 C5 168.1(3) . . . . ?
O2 Cu1 N1 C5 149(3) . . . . ?
N2 Cu1 N1 C5 -10.4(3) . . . . ?
Ho1 Cu1 N1 C5 147.2(3) . . . . ?
O1 Cu1 N2 C9 32(5) . . . . ?
O2 Cu1 N2 C9 -13.0(4) . . . . ?
N1 Cu1 N2 C9 165.7(4) . . . . ?
Ho1 Cu1 N2 C9 9.3(5) . . . . ?
O1 Cu1 N2 C2 -147(5) . . . . ?
O2 Cu1 N2 C2 168.1(3) . . . . ?
N1 Cu1 N2 C2 -13.2(3) . . . . ?
Ho1 Cu1 N2 C2 -169.6(2) . . . . ?
Ho1 O10 N5 O13 173.0(6) . . . . ?
Ho1 O10 N5 O9 0.3(6) . . . . ?
Ho1 O9 N5 O13 -173.4(5) . . . . ?
Ho1 O9 N5 O10 -0.3(6) . . . . ?
Ho1 O8 N4 O12 -173.4(5) . . . . ?
Ho1 O8 N4 O7 6.5(5) . . . . ?
Ho1 O7 N4 O12 173.1(5) . . . . ?
Ho1 O7 N4 O8 -6.7(5) . . . . ?
O1 Ho1 N4 O12 20(6) . . . . ?
O2 Ho1 N4 O12 123(6) . . . . ?
O7 Ho1 N4 O12 -72(6) . . . . ?
O6 Ho1 N4 O12 -117(6) . . . . ?
O9 Ho1 N4 O12 23(6) . . . . ?
O5 Ho1 N4 O12 -119(6) . . . . ?
O8 Ho1 N4 O12 115(6) . . . . ?
O3 Ho1 N4 O12 -40(6) . . . . ?
O4 Ho1 N4 O12 167(6) . . . . ?
O10 Ho1 N4 O12 70(6) . . . . ?
N3 Ho1 N4 O12 -116(6) . . . . ?
O1 Ho1 N4 O8 -94.6(5) . . . . ?
O2 Ho1 N4 O8 8.5(4) . . . . ?
O7 Ho1 N4 O8 173.0(6) . . . . ?
O6 Ho1 N4 O8 128.7(4) . . . . ?
O9 Ho1 N4 O8 -91.4(4) . . . . ?
O5 Ho1 N4 O8 126.3(4) . . . . ?
O3 Ho1 N4 O8 -154.3(4) . . . . ?
O4 Ho1 N4 O8 52.0(4) . . . . ?
O10 Ho1 N4 O8 -44.6(4) . . . . ?
N3 Ho1 N4 O8 128.8(4) . . . . ?
O1 Ho1 N4 O7 92.4(5) . . . . ?
O2 Ho1 N4 O7 -164.5(4) . . . . ?
O6 Ho1 N4 O7 -44.3(4) . . . . ?
O9 Ho1 N4 O7 95.6(4) . . . . ?
O5 Ho1 N4 O7 -46.7(5) . . . . ?
O8 Ho1 N4 O7 -173.0(6) . . . . ?
O3 Ho1 N4 O7 32.7(4) . . . . ?
O4 Ho1 N4 O7 -121.0(4) . . . . ?
O10 Ho1 N4 O7 142.4(4) . . . . ?
N3 Ho1 N4 O7 -44.1(4) . . . . ?
Ho1 O5 N3 O11 176.0(6) . . . . ?
Ho1 O5 N3 O6 -4.0(6) . . . . ?
Ho1 O6 N3 O11 -175.9(6) . . . . ?
Ho1 O6 N3 O5 4.0(6) . . . . ?
O1 Ho1 N3 O11 -89(7) . . . . ?
O2 Ho1 N3 O11 -155(7) . . . . ?
O7 Ho1 N3 O11 49(7) . . . . ?
O6 Ho1 N3 O11 67(7) . . . . ?
O9 Ho1 N3 O11 -13(7) . . . . ?
O5 Ho1 N3 O11 -117(7) . . . . ?
O8 Ho1 N3 O11 92(7) . . . . ?
O3 Ho1 N3 O11 -28(7) . . . . ?
O4 Ho1 N3 O11 145(7) . . . . ?
O10 Ho1 N3 O11 -133(7) . . . . ?
N4 Ho1 N3 O11 67(7) . . . . ?
O1 Ho1 N3 O5 28.3(4) . . . . ?
O2 Ho1 N3 O5 -38.0(4) . . . . ?
O7 Ho1 N3 O5 166.3(4) . . . . ?
O6 Ho1 N3 O5 -175.7(6) . . . . ?
O9 Ho1 N3 O5 103.7(4) . . . . ?
O8 Ho1 N3 O5 -151.4(3) . . . . ?
O3 Ho1 N3 O5 88.7(3) . . . . ?
O4 Ho1 N3 O5 -97.9(4) . . . . ?
O10 Ho1 N3 O5 -16.3(7) . . . . ?
N4 Ho1 N3 O5 -176.1(4) . . . . ?
O1 Ho1 N3 O6 -156.1(4) . . . . ?
O2 Ho1 N3 O6 137.6(4) . . . . ?
O7 Ho1 N3 O6 -18.1(4) . . . . ?
O9 Ho1 N3 O6 -80.6(5) . . . . ?
O5 Ho1 N3 O6 175.7(6) . . . . ?
O8 Ho1 N3 O6 24.3(5) . . . . ?
O3 Ho1 N3 O6 -95.6(4) . . . . ?
O4 Ho1 N3 O6 77.8(4) . . . . ?
O10 Ho1 N3 O6 159.4(5) . . . . ?
N4 Ho1 N3 O6 -0.4(5) . . . . ?
C9 N2 C2 C5 -145.9(5) . . . . ?
Cu1 N2 C2 C5 33.0(5) . . . . ?
C9 N2 C2 C21 -21.4(7) . . . . ?
Cu1 N2 C2 C21 157.5(4) . . . . ?
C4 C1 C3 C10 0.0(9) . . . . ?
C3 C1 C4 C13 0.0(9) . . . . ?
C3 C1 C4 C9 178.3(5) . . . . ?
C8 N1 C5 C6 -28.7(7) . . . . ?
Cu1 N1 C5 C6 157.2(4) . . . . ?
C8 N1 C5 C2 -155.2(5) . . . . ?
Cu1 N1 C5 C2 30.7(5) . . . . ?
N2 C2 C5 N1 -41.1(6) . . . . ?
C21 C2 C5 N1 -170.3(4) . . . . ?
N2 C2 C5 C6 -169.7(5) . . . . ?
C21 C2 C5 C6 61.1(6) . . . . ?
N1 C5 C6 C20 177.8(5) . . . . ?
C2 C5 C6 C20 -57.5(6) . . . . ?
C15 O4 C7 C10 1.2(8) . . . . ?
Ho1 O4 C7 C10 152.5(5) . . . . ?
C15 O4 C7 C13 -178.0(5) . . . . ?
Ho1 O4 C7 C13 -26.7(5) . . . . ?
C5 N1 C8 C18 -167.2(5) . . . . ?
Cu1 N1 C8 C18 6.1(8) . . . . ?
C2 N2 C9 C4 -177.8(5) . . . . ?
Cu1 N2 C9 C4 3.4(7) . . . . ?
C1 C4 C9 N2 -172.4(5) . . . . ?
C13 C4 C9 N2 5.9(8) . . . . ?
O4 C7 C10 C3 -178.2(6) . . . . ?
C13 C7 C10 C3 1.0(9) . . . . ?
C1 C3 C10 C7 -0.5(9) . . . . ?
Cu1 O1 C11 C12 -172.1(3) . . . . ?
Ho1 O1 C11 C12 -20.3(7) . . . . ?
Cu1 O1 C11 C18 7.5(7) . . . . ?
Ho1 O1 C11 C18 159.4(4) . . . . ?
O1 C11 C12 C16 -179.1(5) . . . . ?
C18 C11 C12 C16 1.3(8) . . . . ?
O1 C11 C12 O3 1.8(7) . . . . ?
C18 C11 C12 O3 -177.9(4) . . . . ?
C14 O3 C12 C16 -5.2(8) . . . . ?
Ho1 O3 C12 C16 -165.0(5) . . . . ?
C14 O3 C12 C11 173.9(5) . . . . ?
Ho1 O3 C12 C11 14.1(5) . . . . ?
Cu1 O2 C13 C4 -15.4(7) . . . . ?
Ho1 O2 C13 C4 -146.4(4) . . . . ?
Cu1 O2 C13 C7 163.2(3) . . . . ?
Ho1 O2 C13 C7 32.2(6) . . . . ?
C1 C4 C13 O2 179.1(5) . . . . ?
C9 C4 C13 O2 0.9(8) . . . . ?
C1 C4 C13 C7 0.6(8) . . . . ?
C9 C4 C13 C7 -177.6(5) . . . . ?
O4 C7 C13 O2 -0.4(7) . . . . ?
C10 C7 C13 O2 -179.7(5) . . . . ?
O4 C7 C13 C4 178.2(5) . . . . ?
C10 C7 C13 C4 -1.1(8) . . . . ?
C11 C12 C16 C17 1.6(9) . . . . ?
O3 C12 C16 C17 -179.3(5) . . . . ?
C12 C16 C17 C19 -2.4(10) . . . . ?
O1 C11 C18 C19 176.9(6) . . . . ?
C12 C11 C18 C19 -3.5(8) . . . . ?
O1 C11 C18 C8 -8.9(8) . . . . ?
C12 C11 C18 C8 170.8(5) . . . . ?
N1 C8 C18 C19 175.9(6) . . . . ?
N1 C8 C18 C11 1.6(9) . . . . ?
C16 C17 C19 C18 0.1(11) . . . . ?
C11 C18 C19 C17 2.8(10) . . . . ?
C8 C18 C19 C17 -171.5(6) . . . . ?
C5 C6 C20 C22 52.8(7) . . . . ?
N2 C2 C21 C22 178.1(4) . . . . ?
C5 C2 C21 C22 -57.7(6) . . . . ?
C6 C20 C22 C21 -52.8(8) . . . . ?
C2 C21 C22 C20 54.5(7) . . . . ?
O15 Ho2 Cu2 O14 149.4(2) . . . . ?
O22 Ho2 Cu2 O14 -127.1(2) . . . . ?
O19 Ho2 Cu2 O14 82.3(3) . . . . ?
O20 Ho2 Cu2 O14 -106.9(3) . . . . ?
O18 Ho2 Cu2 O14 81.3(2) . . . . ?
O21 Ho2 Cu2 O14 -63.7(2) . . . . ?
O17 Ho2 Cu2 O14 163.2(2) . . . . ?
O16 Ho2 Cu2 O14 1.1(2) . . . . ?
N8 Ho2 Cu2 O14 82.3(2) . . . . ?
N9 Ho2 Cu2 O14 -79.0(2) . . . . ?
O14 Ho2 Cu2 N7 -166.7(3) . . . . ?
O15 Ho2 Cu2 N7 -17.4(2) . . . . ?
O22 Ho2 Cu2 N7 66.2(3) . . . . ?
O19 Ho2 Cu2 N7 -84.4(3) . . . . ?
O20 Ho2 Cu2 N7 86.4(3) . . . . ?
O18 Ho2 Cu2 N7 -85.5(2) . . . . ?
O21 Ho2 Cu2 N7 129.6(2) . . . . ?
O17 Ho2 Cu2 N7 -3.5(2) . . . . ?
O16 Ho2 Cu2 N7 -165.6(2) . . . . ?
N8 Ho2 Cu2 N7 -84.4(3) . . . . ?
N9 Ho2 Cu2 N7 114.3(3) . . . . ?
O14 Ho2 Cu2 O15 -149.4(2) . . . . ?
O22 Ho2 Cu2 O15 83.6(2) . . . . ?
O19 Ho2 Cu2 O15 -67.1(3) . . . . ?
O20 Ho2 Cu2 O15 103.7(3) . . . . ?
O18 Ho2 Cu2 O15 -68.10(19) . . . . ?
O21 Ho2 Cu2 O15 146.96(19) . . . . ?
O17 Ho2 Cu2 O15 13.81(18) . . . . ?
O16 Ho2 Cu2 O15 -148.23(18) . . . . ?
N8 Ho2 Cu2 O15 -67.0(2) . . . . ?
N9 Ho2 Cu2 O15 131.7(2) . . . . ?
O14 Ho2 Cu2 N6 35.8(2) . . . . ?
O15 Ho2 Cu2 N6 -174.8(2) . . . . ?
O22 Ho2 Cu2 N6 -91.2(2) . . . . ?
O19 Ho2 Cu2 N6 118.1(3) . . . . ?
O20 Ho2 Cu2 N6 -71.1(3) . . . . ?
O18 Ho2 Cu2 N6 117.1(2) . . . . ?
O21 Ho2 Cu2 N6 -27.9(2) . . . . ?
O17 Ho2 Cu2 N6 -161.0(2) . . . . ?
O16 Ho2 Cu2 N6 36.9(2) . . . . ?
N8 Ho2 Cu2 N6 118.1(2) . . . . ?
N9 Ho2 Cu2 N6 -43.2(2) . . . . ?
N7 Cu2 O14 C39 -113.2(14) . . . . ?
O15 Cu2 O14 C39 170.9(4) . . . . ?
N6 Cu2 O14 C39 -4.7(4) . . . . ?
Ho2 Cu2 O14 C39 150.1(5) . . . . ?
N7 Cu2 O14 Ho2 96.7(14) . . . . ?
O15 Cu2 O14 Ho2 20.77(15) . . . . ?
N6 Cu2 O14 Ho2 -154.76(17) . . . . ?
O15 Ho2 O14 C39 -169.0(5) . . . . ?
O22 Ho2 O14 C39 -98.2(4) . . . . ?
O19 Ho2 O14 C39 82.2(4) . . . . ?
O20 Ho2 O14 C39 -21.8(6) . . . . ?
O18 Ho2 O14 C39 114.4(4) . . . . ?
O21 Ho2 O14 C39 -28.9(4) . . . . ?
O17 Ho2 O14 C39 -172.7(4) . . . . ?
O16 Ho2 O14 C39 30.8(4) . . . . ?
N8 Ho2 O14 C39 100.3(4) . . . . ?
N9 Ho2 O14 C39 -27.0(5) . . . . ?
Cu2 Ho2 O14 C39 -150.4(5) . . . . ?
O15 Ho2 O14 Cu2 -18.57(14) . . . . ?
O22 Ho2 O14 Cu2 52.2(2) . . . . ?
O19 Ho2 O14 Cu2 -127.3(2) . . . . ?
O20 Ho2 O14 Cu2 128.6(2) . . . . ?
O18 Ho2 O14 Cu2 -95.16(19) . . . . ?
O21 Ho2 O14 Cu2 121.55(19) . . . . ?
O17 Ho2 O14 Cu2 -22.2(3) . . . . ?
O16 Ho2 O14 Cu2 -178.7(2) . . . . ?
N8 Ho2 O14 Cu2 -109.24(19) . . . . ?
N9 Ho2 O14 Cu2 123.42(17) . . . . ?
O14 Cu2 O15 C35 -166.2(4) . . . . ?
N7 Cu2 O15 C35 22.6(4) . . . . ?
N6 Cu2 O15 C35 -91(2) . . . . ?
Ho2 Cu2 O15 C35 -145.6(4) . . . . ?
O14 Cu2 O15 Ho2 -20.55(15) . . . . ?
N7 Cu2 O15 Ho2 168.25(16) . . . . ?
N6 Cu2 O15 Ho2 55(2) . . . . ?
O14 Ho2 O15 C35 163.3(4) . . . . ?
O22 Ho2 O15 C35 56.8(4) . . . . ?
O19 Ho2 O15 C35 -78.6(4) . . . . ?
O20 Ho2 O15 C35 14.7(5) . . . . ?
O18 Ho2 O15 C35 -108.9(4) . . . . ?
O21 Ho2 O15 C35 97.3(5) . . . . ?
O17 Ho2 O15 C35 -19.8(4) . . . . ?
O16 Ho2 O15 C35 -175.2(4) . . . . ?
N8 Ho2 O15 C35 -93.9(4) . . . . ?
N9 Ho2 O15 C35 58.6(6) . . . . ?
Cu2 Ho2 O15 C35 144.9(5) . . . . ?
O14 Ho2 O15 Cu2 18.38(14) . . . . ?
O22 Ho2 O15 Cu2 -88.1(2) . . . . ?
O19 Ho2 O15 Cu2 136.5(2) . . . . ?
O20 Ho2 O15 Cu2 -130.2(2) . . . . ?
O18 Ho2 O15 Cu2 106.18(18) . . . . ?
O21 Ho2 O15 Cu2 -47.6(3) . . . . ?
O17 Ho2 O15 Cu2 -164.72(19) . . . . ?
O16 Ho2 O15 Cu2 39.9(2) . . . . ?
N8 Ho2 O15 Cu2 121.18(19) . . . . ?
N9 Ho2 O15 Cu2 -86.3(4) . . . . ?
O14 Ho2 O16 C37 -28.2(3) . . . . ?
O15 Ho2 O16 C37 -50.7(4) . . . . ?
O22 Ho2 O16 C37 50.5(4) . . . . ?
O19 Ho2 O16 C37 -167.3(4) . . . . ?
O20 Ho2 O16 C37 123.0(4) . . . . ?
O18 Ho2 O16 C37 -114.3(4) . . . . ?
O21 Ho2 O16 C37 78.1(4) . . . . ?
O17 Ho2 O16 C37 -157.3(4) . . . . ?
N8 Ho2 O16 C37 -140.7(4) . . . . ?
N9 Ho2 O16 C37 101.4(4) . . . . ?
Cu2 Ho2 O16 C37 -28.9(4) . . . . ?
O14 Ho2 O16 C40 -174.5(5) . . . . ?
O15 Ho2 O16 C40 163.0(4) . . . . ?
O22 Ho2 O16 C40 -95.8(5) . . . . ?
O19 Ho2 O16 C40 46.4(4) . . . . ?
O20 Ho2 O16 C40 -23.3(5) . . . . ?
O18 Ho2 O16 C40 99.4(5) . . . . ?
O21 Ho2 O16 C40 -68.3(5) . . . . ?
O17 Ho2 O16 C40 56.4(6) . . . . ?
N8 Ho2 O16 C40 73.0(5) . . . . ?
N9 Ho2 O16 C40 -44.9(5) . . . . ?
Cu2 Ho2 O16 C40 -175.3(4) . . . . ?
O14 Ho2 O17 C38 21.3(4) . . . . ?
O15 Ho2 O17 C38 17.5(3) . . . . ?
O22 Ho2 O17 C38 -65.7(4) . . . . ?
O19 Ho2 O17 C38 146.8(4) . . . . ?
O20 Ho2 O17 C38 -141.5(4) . . . . ?
O18 Ho2 O17 C38 94.0(4) . . . . ?
O21 Ho2 O17 C38 -111.1(4) . . . . ?
O16 Ho2 O17 C38 136.8(4) . . . . ?
N8 Ho2 O17 C38 120.2(4) . . . . ?
N9 Ho2 O17 C38 -127.3(4) . . . . ?
Cu2 Ho2 O17 C38 8.7(4) . . . . ?
O14 Ho2 O17 C44 -177.6(4) . . . . ?
O15 Ho2 O17 C44 178.6(5) . . . . ?
O22 Ho2 O17 C44 95.4(4) . . . . ?
O19 Ho2 O17 C44 -52.1(4) . . . . ?
O20 Ho2 O17 C44 19.6(4) . . . . ?
O18 Ho2 O17 C44 -104.9(5) . . . . ?
O21 Ho2 O17 C44 50.1(5) . . . . ?
O16 Ho2 O17 C44 -62.1(6) . . . . ?
N8 Ho2 O17 C44 -78.7(5) . . . . ?
N9 Ho2 O17 C44 33.8(5) . . . . ?
Cu2 Ho2 O17 C44 169.8(4) . . . . ?
O14 Ho2 O22 N10 13.0(6) . . . . ?
O15 Ho2 O22 N10 76.5(5) . . . . ?
O19 Ho2 O22 N10 -167.5(5) . . . . ?
O20 Ho2 O22 N10 -129.4(6) . . . . ?
O18 Ho2 O22 N10 102.9(6) . . . . ?
O21 Ho2 O22 N10 -74.4(5) . . . . ?
O17 Ho2 O22 N10 143.0(6) . . . . ?
O16 Ho2 O22 N10 -48.0(6) . . . . ?
N8 Ho2 O22 N10 154.6(5) . . . . ?
N9 Ho2 O22 N10 -102.4(6) . . . . ?
Cu2 Ho2 O22 N10 40.4(5) . . . . ?
O14 Ho2 O21 N9 176.2(4) . . . . ?
O15 Ho2 O21 N9 -126.5(4) . . . . ?
O22 Ho2 O21 N9 -84.1(4) . . . . ?
O19 Ho2 O21 N9 49.7(4) . . . . ?
O20 Ho2 O21 N9 1.6(3) . . . . ?
O18 Ho2 O21 N9 98.2(4) . . . . ?
O17 Ho2 O21 N9 -37.8(4) . . . . ?
O16 Ho2 O21 N9 118.6(4) . . . . ?
N8 Ho2 O21 N9 67.6(4) . . . . ?
Cu2 Ho2 O21 N9 -153.1(3) . . . . ?
O14 Ho2 O20 N9 -10.6(5) . . . . ?
O15 Ho2 O20 N9 116.8(4) . . . . ?
O22 Ho2 O20 N9 74.2(4) . . . . ?
O19 Ho2 O20 N9 -132.7(4) . . . . ?
O18 Ho2 O20 N9 -136.0(3) . . . . ?
O21 Ho2 O20 N9 -1.6(3) . . . . ?
O17 Ho2 O20 N9 147.6(4) . . . . ?
O16 Ho2 O20 N9 -55.1(4) . . . . ?
N8 Ho2 O20 N9 -134.8(4) . . . . ?
Cu2 Ho2 O20 N9 53.8(5) . . . . ?
O14 Ho2 O18 N8 -147.5(4) . . . . ?
O15 Ho2 O18 N8 144.2(4) . . . . ?
O22 Ho2 O18 N8 117.5(5) . . . . ?
O19 Ho2 O18 N8 -1.3(4) . . . . ?
O20 Ho2 O18 N8 2.6(5) . . . . ?
O21 Ho2 O18 N8 -66.6(5) . . . . ?
O17 Ho2 O18 N8 79.3(4) . . . . ?
O16 Ho2 O18 N8 -85.1(4) . . . . ?
N9 Ho2 O18 N8 -25.1(5) . . . . ?
Cu2 Ho2 O18 N8 177.8(4) . . . . ?
O14 Ho2 O19 N8 43.2(5) . . . . ?
O15 Ho2 O19 N8 -36.8(5) . . . . ?
O22 Ho2 O19 N8 -136.1(4) . . . . ?
O20 Ho2 O19 N8 -175.2(5) . . . . ?
O18 Ho2 O19 N8 1.3(4) . . . . ?
O21 Ho2 O19 N8 146.3(4) . . . . ?
O17 Ho2 O19 N8 -88.4(5) . . . . ?
O16 Ho2 O19 N8 87.6(5) . . . . ?
N9 Ho2 O19 N8 165.9(5) . . . . ?
Cu2 Ho2 O19 N8 0.0(6) . . . . ?
O14 Cu2 N6 C43 2.7(4) . . . . ?
N7 Cu2 N6 C43 174.1(4) . . . . ?
O15 Cu2 N6 C43 -72(2) . . . . ?
Ho2 Cu2 N6 C43 -21.1(5) . . . . ?
O14 Cu2 N6 C26 176.7(3) . . . . ?
N7 Cu2 N6 C26 -11.9(3) . . . . ?
O15 Cu2 N6 C26 102(2) . . . . ?
Ho2 Cu2 N6 C26 152.9(2) . . . . ?
O14 Cu2 N7 C36 -87.8(14) . . . . ?
O15 Cu2 N7 C36 -12.7(5) . . . . ?
N6 Cu2 N7 C36 163.0(5) . . . . ?
Ho2 Cu2 N7 C36 -0.8(6) . . . . ?
O14 Cu2 N7 C33 93.4(14) . . . . ?
O15 Cu2 N7 C33 168.4(3) . . . . ?
N6 Cu2 N7 C33 -15.8(4) . . . . ?
Ho2 Cu2 N7 C33 -179.7(3) . . . . ?
Ho2 O22 N10 O26 160.1(5) . . . . ?
Ho2 O22 N10 O23 -24.8(10) . . . . ?
Ho2 O21 N9 O25 177.6(5) . . . . ?
Ho2 O21 N9 O20 -2.7(6) . . . . ?
Ho2 O20 N9 O25 -177.4(5) . . . . ?
Ho2 O20 N9 O21 2.8(6) . . . . ?
O14 Ho2 N9 O25 -148(8) . . . . ?
O15 Ho2 N9 O25 -60(9) . . . . ?
O22 Ho2 N9 O25 -58(8) . . . . ?
O19 Ho2 N9 O25 83(8) . . . . ?
O20 Ho2 N9 O25 39(8) . . . . ?
O18 Ho2 N9 O25 101(8) . . . . ?
O21 Ho2 N9 O25 -144(9) . . . . ?
O17 Ho2 N9 O25 5(8) . . . . ?
O16 Ho2 N9 O25 162(8) . . . . ?
N8 Ho2 N9 O25 89(8) . . . . ?
Cu2 Ho2 N9 O25 -110(8) . . . . ?
O14 Ho2 N9 O21 -4.2(4) . . . . ?
O15 Ho2 N9 O21 83.9(5) . . . . ?
O22 Ho2 N9 O21 85.8(4) . . . . ?
O19 Ho2 N9 O21 -133.1(4) . . . . ?
O20 Ho2 N9 O21 -177.1(6) . . . . ?
O18 Ho2 N9 O21 -114.6(4) . . . . ?
O17 Ho2 N9 O21 149.5(4) . . . . ?
O16 Ho2 N9 O21 -53.8(4) . . . . ?
N8 Ho2 N9 O21 -126.4(4) . . . . ?
Cu2 Ho2 N9 O21 34.6(4) . . . . ?
O14 Ho2 N9 O20 172.8(4) . . . . ?
O15 Ho2 N9 O20 -99.0(5) . . . . ?
O22 Ho2 N9 O20 -97.2(4) . . . . ?
O19 Ho2 N9 O20 43.9(4) . . . . ?
O18 Ho2 N9 O20 62.5(5) . . . . ?
O21 Ho2 N9 O20 177.1(6) . . . . ?
O17 Ho2 N9 O20 -33.4(4) . . . . ?
O16 Ho2 N9 O20 123.3(4) . . . . ?
N8 Ho2 N9 O20 50.7(4) . . . . ?
Cu2 Ho2 N9 O20 -148.3(3) . . . . ?
Ho2 O18 N8 O24 -176.6(6) . . . . ?
Ho2 O18 N8 O19 2.2(7) . . . . ?
Ho2 O19 N8 O24 176.6(6) . . . . ?
Ho2 O19 N8 O18 -2.2(7) . . . . ?
O14 Ho2 N8 O24 137(10) . . . . ?
O15 Ho2 N8 O24 69(10) . . . . ?
O22 Ho2 N8 O24 -4(10) . . . . ?
O19 Ho2 N8 O24 -78(10) . . . . ?
O20 Ho2 N8 O24 -74(10) . . . . ?
O18 Ho2 N8 O24 104(10) . . . . ?
O21 Ho2 N8 O24 -120(10) . . . . ?
O17 Ho2 N8 O24 8(10) . . . . ?
O16 Ho2 N8 O24 -166(10) . . . . ?
N9 Ho2 N8 O24 -94(10) . . . . ?
Cu2 Ho2 N8 O24 102(10) . . . . ?
O14 Ho2 N8 O18 33.2(4) . . . . ?
O15 Ho2 N8 O18 -34.6(4) . . . . ?
O22 Ho2 N8 O18 -107.6(5) . . . . ?
O19 Ho2 N8 O18 177.6(7) . . . . ?
O20 Ho2 N8 O18 -177.8(4) . . . . ?
O21 Ho2 N8 O18 135.5(4) . . . . ?
O17 Ho2 N8 O18 -96.3(4) . . . . ?
O16 Ho2 N8 O18 90.2(4) . . . . ?
N9 Ho2 N8 O18 162.1(4) . . . . ?
Cu2 Ho2 N8 O18 -2.4(4) . . . . ?
O14 Ho2 N8 O19 -144.4(5) . . . . ?
O15 Ho2 N8 O19 147.8(5) . . . . ?
O22 Ho2 N8 O19 74.8(6) . . . . ?
O20 Ho2 N8 O19 4.6(5) . . . . ?
O18 Ho2 N8 O19 -177.6(7) . . . . ?
O21 Ho2 N8 O19 -42.1(6) . . . . ?
O17 Ho2 N8 O19 86.1(5) . . . . ?
O16 Ho2 N8 O19 -87.4(5) . . . . ?
N9 Ho2 N8 O19 -15.5(5) . . . . ?
Cu2 Ho2 N8 O19 180.0(4) . . . . ?
C27 C23 C25 C38 2.9(9) . . . . ?
C43 N6 C26 C29 -25.3(7) . . . . ?
Cu2 N6 C26 C29 160.7(4) . . . . ?
C43 N6 C26 C33 -150.0(5) . . . . ?
Cu2 N6 C26 C33 35.9(5) . . . . ?
C25 C23 C27 C30 -1.1(10) . . . . ?
N6 C26 C29 C42 -176.4(4) . . . . ?
C33 C26 C29 C42 -54.4(6) . . . . ?
C23 C27 C30 C35 -2.5(9) . . . . ?
C23 C27 C30 C36 176.6(6) . . . . ?
C41 C31 C32 C37 -1.2(10) . . . . ?
C36 N7 C33 C34 -12.6(8) . . . . ?
Cu2 N7 C33 C34 166.3(4) . . . . ?
C36 N7 C33 C26 -139.8(5) . . . . ?
Cu2 N7 C33 C26 39.1(5) . . . . ?
N6 C26 C33 N7 -48.0(6) . . . . ?
C29 C26 C33 N7 -175.3(5) . . . . ?
N6 C26 C33 C34 -177.1(5) . . . . ?
C29 C26 C33 C34 55.6(7) . . . . ?
N7 C33 C34 C24 -179.2(5) . . . . ?
C26 C33 C34 C24 -55.4(7) . . . . ?
C42 C24 C34 C33 56.0(7) . . . . ?
Cu2 O15 C35 C38 157.2(4) . . . . ?
Ho2 O15 C35 C38 19.7(7) . . . . ?
Cu2 O15 C35 C30 -21.4(7) . . . . ?
Ho2 O15 C35 C30 -159.0(4) . . . . ?
C27 C30 C35 O15 -177.0(5) . . . . ?
C36 C30 C35 O15 3.8(9) . . . . ?
C27 C30 C35 C38 4.4(8) . . . . ?
C36 C30 C35 C38 -174.7(5) . . . . ?
C33 N7 C36 C30 179.4(5) . . . . ?
Cu2 N7 C36 C30 0.7(8) . . . . ?
C35 C30 C36 N7 7.5(9) . . . . ?
C27 C30 C36 N7 -171.6(6) . . . . ?
C31 C32 C37 C39 1.7(9) . . . . ?
C31 C32 C37 O16 -178.6(6) . . . . ?
C40 O16 C37 C32 -5.8(8) . . . . ?
Ho2 O16 C37 C32 -153.6(5) . . . . ?
C40 O16 C37 C39 174.0(5) . . . . ?
Ho2 O16 C37 C39 26.1(6) . . . . ?
C44 O17 C38 C25 3.1(8) . . . . ?
Ho2 O17 C38 C25 165.3(5) . . . . ?
C44 O17 C38 C35 -177.5(5) . . . . ?
Ho2 O17 C38 C35 -15.2(6) . . . . ?
C23 C25 C38 O17 178.5(5) . . . . ?
C23 C25 C38 C35 -1.0(9) . . . . ?
O15 C35 C38 O17 -0.9(7) . . . . ?
C30 C35 C38 O17 177.8(5) . . . . ?
O15 C35 C38 C25 178.6(5) . . . . ?
C30 C35 C38 C25 -2.7(8) . . . . ?
Cu2 O14 C39 C37 -172.9(4) . . . . ?
Ho2 O14 C39 C37 -29.3(7) . . . . ?
Cu2 O14 C39 C28 4.5(7) . . . . ?
Ho2 O14 C39 C28 148.2(4) . . . . ?
C32 C37 C39 O14 176.6(5) . . . . ?
O16 C37 C39 O14 -3.2(7) . . . . ?
C32 C37 C39 C28 -1.0(8) . . . . ?
O16 C37 C39 C28 179.2(5) . . . . ?
C41 C28 C39 O14 -177.6(5) . . . . ?
C43 C28 C39 O14 -1.1(8) . . . . ?
C41 C28 C39 C37 -0.2(7) . . . . ?
C43 C28 C39 C37 176.3(5) . . . . ?
C32 C31 C41 C28 0.0(10) . . . . ?
C39 C28 C41 C31 0.7(8) . . . . ?
C43 C28 C41 C31 -176.0(5) . . . . ?
C26 C29 C42 C24 56.3(6) . . . . ?
C34 C24 C42 C29 -58.0(7) . . . . ?
C26 N6 C43 C28 -173.6(5) . . . . ?
Cu2 N6 C43 C28 -0.4(8) . . . . ?
C41 C28 C43 N6 175.3(5) . . . . ?
C39 C28 C43 N6 -1.1(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.62
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.092
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1046383'
_audit_update_record             
;
2015-04-21 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H24 Cu Er N5 O13'
_chemical_formula_weight         797.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   11.28500(10)
_cell_length_b                   15.17670(10)
_cell_length_c                   15.85840(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.65
_cell_angle_gamma                90.00
_cell_volume                     2627.74(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    4.060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6870
_exptl_absorpt_correction_T_max  0.9232
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            28899
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         27.58
_reflns_number_total             11140
_reflns_number_gt                9736
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0194P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.033(7)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         11140
_refine_ls_number_parameters     757
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0510
_refine_ls_wR_factor_gt          0.0486
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er2 Er 0.828062(19) 0.071826(12) 0.481426(14) 0.03361(7) Uani 1 1 d . . .
Er1 Er 0.652152(19) 0.160233(12) 1.016500(13) 0.03222(6) Uani 1 1 d . . .
Cu1 Cu 0.68560(6) 0.26999(5) 0.84662(4) 0.03449(17) Uani 1 1 d . . .
Cu2 Cu 0.82343(6) -0.04476(5) 0.65144(4) 0.03598(17) Uani 1 1 d . . .
O15 O 0.8226(3) 0.0776(3) 0.6242(2) 0.0364(8) Uani 1 1 d . . .
O1 O 0.6591(3) 0.1515(3) 0.8752(2) 0.0351(8) Uani 1 1 d . . .
O17 O 0.8814(3) 0.2159(3) 0.5537(3) 0.0386(9) Uani 1 1 d . . .
N1 N 0.6207(3) 0.2542(3) 0.7235(3) 0.0308(10) Uani 1 1 d . . .
N7 N 0.8535(3) -0.0262(3) 0.7741(3) 0.0335(11) Uani 1 1 d . . .
O16 O 0.7045(3) -0.0401(3) 0.3649(3) 0.0415(11) Uani 1 1 d . . .
O14 O 0.7691(3) -0.0568(3) 0.5284(2) 0.0368(9) Uani 1 1 d . . .
O2 O 0.7452(3) 0.2790(3) 0.9700(2) 0.0375(9) Uani 1 1 d . . .
O4 O 0.7727(3) 0.2666(3) 1.1324(3) 0.0397(10) Uani 1 1 d . . .
O6 O 0.7796(4) 0.0663(4) 1.1224(3) 0.0537(12) Uani 1 1 d . . .
O24 O 0.5173(4) 0.2087(4) 0.3864(3) 0.0805(17) Uani 1 1 d . . .
O19 O 0.7010(4) 0.1682(5) 0.3811(3) 0.0569(12) Uani 1 1 d . . .
C22 C 0.7578(4) 0.3569(4) 1.0118(3) 0.0330(13) Uani 1 1 d . . .
C44 C 0.7532(4) -0.1326(4) 0.4846(4) 0.0294(12) Uani 1 1 d . . .
N6 N 0.8319(3) -0.1687(3) 0.6753(3) 0.0328(10) Uani 1 1 d . . .
C43 C 0.9162(6) 0.2939(5) 0.5123(4) 0.0518(17) Uani 1 1 d . . .
H43A H 0.9325 0.3415 0.5535 0.078 Uiso 1 1 calc R . .
H43B H 0.8507 0.3101 0.4633 0.078 Uiso 1 1 calc R . .
H43C H 0.9884 0.2815 0.4929 0.078 Uiso 1 1 calc R . .
C21 C 0.5839(4) 0.1827(4) 0.6849(3) 0.0354(15) Uani 1 1 d . . .
H21A H 0.5603 0.1832 0.6243 0.043 Uiso 1 1 calc R . .
O21 O 0.9481(4) -0.0126(4) 0.3987(3) 0.0607(14) Uani 1 1 d . . .
O20 O 0.9388(4) 0.1288(3) 0.3853(3) 0.0562(13) Uani 1 1 d . . .
C42 C 0.7300(5) -0.2828(4) 0.3821(4) 0.0470(16) Uani 1 1 d . . .
H42A H 0.7220 -0.3330 0.3476 0.056 Uiso 1 1 calc R . .
N3 N 0.8663(4) 0.0567(4) 1.0853(3) 0.0468(13) Uani 1 1 d . . .
O7 O 0.5391(4) 0.0947(3) 1.1086(3) 0.0587(14) Uani 1 1 d . . .
C41 C 0.8818(5) -0.1129(4) 0.9156(4) 0.0431(15) Uani 1 1 d . . .
H41A H 0.8440 -0.0668 0.9423 0.052 Uiso 1 1 calc R . .
H41B H 0.9696 -0.1035 0.9315 0.052 Uiso 1 1 calc R . .
N2 N 0.7151(3) 0.3906(3) 0.8219(3) 0.0319(9) Uani 1 1 d . . .
C40 C 0.8886(4) 0.0467(4) 0.8137(4) 0.0361(14) Uani 1 1 d . . .
H40A H 0.9003 0.0476 0.8739 0.043 Uiso 1 1 calc R . .
N8 N 0.6080(4) 0.1660(5) 0.4141(3) 0.0514(12) Uani 1 1 d . . .
C20 C 0.6052(4) 0.0887(4) 0.8201(3) 0.0289(13) Uani 1 1 d . . .
C19 C 0.6048(4) 0.3402(3) 0.6777(3) 0.0342(12) Uani 1 1 d . . .
H19A H 0.5257 0.3637 0.6821 0.041 Uiso 1 1 calc R . .
C18 C 0.7869(5) 0.5087(5) 1.1140(4) 0.0497(17) Uani 1 1 d . . .
H18A H 0.7956 0.5598 1.1474 0.060 Uiso 1 1 calc R . .
C39 C 0.8805(4) 0.1378(4) 0.6800(4) 0.0339(14) Uani 1 1 d . . .
C17 C 0.5756(4) 0.0097(4) 0.8554(4) 0.0312(13) Uani 1 1 d . . .
C38 C 0.9121(5) 0.2151(4) 0.6443(4) 0.0372(14) Uani 1 1 d . . .
C37 C 0.7719(4) -0.2154(4) 0.5242(4) 0.0358(13) Uani 1 1 d . . .
C36 C 0.8557(5) -0.2732(4) 0.8040(4) 0.0444(15) Uani 1 1 d . . .
H36A H 0.8949 -0.3186 0.7775 0.053 Uiso 1 1 calc R . .
H36B H 0.7682 -0.2842 0.7884 0.053 Uiso 1 1 calc R . .
C35 C 0.8094(4) -0.2303(4) 0.6175(3) 0.0354(12) Uani 1 1 d . . .
H35A H 0.8179 -0.2883 0.6370 0.043 Uiso 1 1 calc R . .
O5 O 0.8529(3) 0.1026(3) 1.0161(3) 0.0442(10) Uani 1 1 d . . .
O18 O 0.6204(3) 0.1151(3) 0.4789(3) 0.0538(12) Uani 1 1 d . . .
C34 C 0.7119(5) -0.2007(5) 0.3432(4) 0.0443(17) Uani 1 1 d . . .
H34A H 0.6922 -0.1955 0.2829 0.053 Uiso 1 1 calc R . .
O25 O 1.0506(4) 0.0548(4) 0.3181(3) 0.0788(16) Uani 1 1 d . . .
C16 C 0.7882(5) 0.4269(4) 1.1539(4) 0.0412(16) Uani 1 1 d . . .
H16A H 0.7973 0.4229 1.2137 0.049 Uiso 1 1 calc R . .
O11 O 0.9534(4) 0.0099(4) 1.1138(3) 0.0775(16) Uani 1 1 d . . .
N9 N 0.9820(4) 0.0571(5) 0.3667(3) 0.0520(15) Uani 1 1 d . . .
C15 C 0.5227(5) -0.0596(4) 0.8051(4) 0.0420(15) Uani 1 1 d . . .
H15A H 0.5028 -0.1108 0.8306 0.050 Uiso 1 1 calc R . .
O12 O 0.4118(4) 0.1600(5) 1.1676(3) 0.0910(16) Uani 1 1 d . . .
N4 N 0.4888(4) 0.1639(5) 1.1283(3) 0.0519(12) Uani 1 1 d . . .
C14 C 0.7758(4) 0.3521(4) 1.1038(3) 0.0309(12) Uani 1 1 d . . .
C33 C 0.8334(5) -0.1094(3) 0.8173(3) 0.0336(12) Uani 1 1 d . . .
H33A H 0.7445 -0.1174 0.8050 0.040 Uiso 1 1 calc R . .
C32 C 0.7234(4) -0.1265(4) 0.3950(4) 0.0388(15) Uani 1 1 d . . .
C13 C 0.7398(4) 0.4513(4) 0.8787(3) 0.0377(12) Uani 1 1 d . . .
H13A H 0.7474 0.5082 0.8589 0.045 Uiso 1 1 calc R . .
C31 C 0.9109(4) 0.1268(4) 0.7721(3) 0.0344(14) Uani 1 1 d . . .
O8 O 0.5239(4) 0.2345(3) 1.1009(3) 0.0578(13) Uani 1 1 d . . .
C30 C 0.7594(5) -0.2906(4) 0.4703(4) 0.0450(15) Uani 1 1 d . . .
H30A H 0.7715 -0.3463 0.4955 0.054 Uiso 1 1 calc R . .
C12 C 0.5758(4) 0.0980(4) 0.7295(4) 0.0344(14) Uani 1 1 d . . .
C11 C 0.7574(4) 0.4396(4) 0.9725(3) 0.0344(12) Uani 1 1 d . . .
C29 C 0.6849(6) -0.0255(5) 0.2716(3) 0.0588(18) Uani 1 1 d . . .
H29A H 0.6381 -0.0733 0.2402 0.088 Uiso 1 1 calc R . .
H29B H 0.7626 -0.0222 0.2574 0.088 Uiso 1 1 calc R . .
H29C H 0.6412 0.0288 0.2557 0.088 Uiso 1 1 calc R . .
C10 C 0.5239(5) 0.0253(4) 0.6785(4) 0.0470(16) Uani 1 1 d . . .
H10A H 0.5060 0.0298 0.6181 0.056 Uiso 1 1 calc R . .
C9 C 0.4990(5) -0.0522(5) 0.7153(4) 0.0535(17) Uani 1 1 d . . .
H9A H 0.4662 -0.0997 0.6800 0.064 Uiso 1 1 calc R . .
C28 C 0.9652(5) 0.1971(4) 0.8238(4) 0.0463(16) Uani 1 1 d . . .
H28A H 0.9816 0.1923 0.8841 0.056 Uiso 1 1 calc R . .
O22 O 1.0336(3) 0.0635(4) 0.5582(3) 0.0598(12) Uani 1 1 d . . .
O9 O 0.4421(3) 0.1551(4) 0.9383(3) 0.0594(11) Uani 1 1 d . . .
N5 N 0.4129(5) 0.2313(5) 0.9042(4) 0.0559(16) Uani 1 1 d . . .
N10 N 1.0890(4) -0.0013(4) 0.5994(4) 0.0500(14) Uani 1 1 d . . .
O13 O 0.3062(4) 0.2462(5) 0.8680(4) 0.096(2) Uani 1 1 d . . .
O26 O 1.1979(4) -0.0081(4) 0.6116(4) 0.100(2) Uani 1 1 d . . .
C8 C 0.5805(5) 0.4306(4) 0.5439(4) 0.0504(15) Uani 1 1 d . . .
H8A H 0.5888 0.4292 0.4845 0.060 Uiso 1 1 calc R . .
H8B H 0.4976 0.4490 0.5420 0.060 Uiso 1 1 calc R . .
O3 O 0.6063(3) 0.0123(3) 0.9470(2) 0.0376(9) Uani 1 1 d . . .
C27 C 0.8519(5) -0.2034(4) 0.9479(4) 0.0524(16) Uani 1 1 d . . .
H27A H 0.8856 -0.2073 1.0105 0.063 Uiso 1 1 calc R . .
H27B H 0.7638 -0.2104 0.9360 0.063 Uiso 1 1 calc R . .
C7 C 0.6691(5) 0.4979(4) 0.5951(3) 0.0513(14) Uani 1 1 d . . .
H7A H 0.6441 0.5562 0.5724 0.062 Uiso 1 1 calc R . .
H7B H 0.7500 0.4866 0.5869 0.062 Uiso 1 1 calc R . .
C26 C 0.9048(5) -0.2763(4) 0.9033(3) 0.0532(15) Uani 1 1 d . . .
H26A H 0.8845 -0.3329 0.9245 0.064 Uiso 1 1 calc R . .
H26B H 0.9933 -0.2710 0.9181 0.064 Uiso 1 1 calc R . .
C6 C 0.6760(5) 0.4965(4) 0.6920(4) 0.0436(15) Uani 1 1 d . . .
H6A H 0.5990 0.5169 0.7016 0.052 Uiso 1 1 calc R . .
H6B H 0.7403 0.5360 0.7224 0.052 Uiso 1 1 calc R . .
C25 C 0.8813(4) -0.1839(3) 0.7708(3) 0.0327(11) Uani 1 1 d . . .
H25A H 0.9705 -0.1774 0.7837 0.039 Uiso 1 1 calc R . .
C5 C 0.6006(5) 0.3368(4) 0.5823(3) 0.0449(16) Uani 1 1 d . . .
H5A H 0.5343 0.2986 0.5523 0.054 Uiso 1 1 calc R . .
H5B H 0.6768 0.3130 0.5744 0.054 Uiso 1 1 calc R . .
C4 C 0.7025(4) 0.4033(3) 0.7280(3) 0.0373(11) Uani 1 1 d . . .
H4A H 0.7802 0.3852 0.7165 0.045 Uiso 1 1 calc R . .
C3 C 0.7730(5) 0.5143(4) 1.0258(4) 0.0425(14) Uani 1 1 d . . .
H3A H 0.7738 0.5695 1.0006 0.051 Uiso 1 1 calc R . .
C2 C 0.7787(5) 0.2562(5) 1.2242(3) 0.0513(16) Uani 1 1 d . . .
H2A H 0.8280 0.3024 1.2566 0.077 Uiso 1 1 calc R . .
H2B H 0.8146 0.2001 1.2439 0.077 Uiso 1 1 calc R . .
H2C H 0.6976 0.2591 1.2328 0.077 Uiso 1 1 calc R . .
C1 C 0.5706(5) -0.0623(4) 0.9914(4) 0.0471(16) Uani 1 1 d . . .
H1A H 0.5574 -0.1124 0.9533 0.071 Uiso 1 1 calc R . .
H1B H 0.4964 -0.0486 1.0078 0.071 Uiso 1 1 calc R . .
H1C H 0.6344 -0.0753 1.0427 0.071 Uiso 1 1 calc R . .
O10 O 0.4970(4) 0.2829(3) 0.9138(4) 0.095(2) Uani 1 1 d . . .
C24 C 0.9953(5) 0.2739(5) 0.7874(4) 0.0507(17) Uani 1 1 d . . .
H24A H 1.0326 0.3197 0.8234 0.061 Uiso 1 1 calc R . .
O23 O 1.0341(4) -0.0604(4) 0.6306(3) 0.0801(15) Uani 1 1 d . . .
C23 C 0.9701(5) 0.2836(4) 0.6965(4) 0.0445(16) Uani 1 1 d . . .
H23A H 0.9918 0.3348 0.6719 0.053 Uiso 1 1 calc R . .


_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
Er2 O14 2.249(4) . ?
Er2 O15 2.283(3) . ?
Er2 O22 2.334(3) . ?
Er2 O19 2.360(5) . ?
Er2 O20 2.366(4) . ?
Er2 O18 2.424(4) . ?
Er2 O21 2.468(5) . ?
Er2 O17 2.471(4) . ?
Er2 O16 2.635(4) . ?
Er2 N9 2.824(5) . ?
Er2 N8 2.830(5) . ?
Er2 Cu2 3.2363(7) . ?
Er1 O1 2.266(3) . ?
Er1 O2 2.300(4) . ?
Er1 O9 2.383(4) . ?
Er1 O7 2.385(4) . ?
Er1 O6 2.387(5) . ?
Er1 O5 2.431(4) . ?
Er1 O8 2.476(4) . ?
Er1 O3 2.497(4) . ?
Er1 O4 2.563(4) . ?
Er1 O10 2.782(6) . ?
Er1 N3 2.857(5) . ?
Er1 N4 2.862(4) . ?
Cu1 O1 1.897(4) . ?
Cu1 O2 1.907(4) . ?
Cu1 N2 1.918(4) . ?
Cu1 N1 1.919(4) . ?
Cu2 O14 1.900(4) . ?
Cu2 O15 1.906(5) . ?
Cu2 N7 1.908(4) . ?
Cu2 N6 1.916(4) . ?
O15 C39 1.323(6) . ?
O1 C20 1.331(6) . ?
O17 C38 1.390(7) . ?
O17 C43 1.456(7) . ?
N1 C21 1.264(7) . ?
N1 C19 1.482(7) . ?
N7 C40 1.285(7) . ?
N7 C33 1.481(6) . ?
O16 C32 1.392(8) . ?
O16 C29 1.457(6) . ?
O14 C44 1.332(6) . ?
O2 C22 1.344(7) . ?
O4 C14 1.378(7) . ?
O4 C2 1.448(6) . ?
O6 N3 1.271(6) . ?
O24 N8 1.198(6) . ?
O19 N8 1.286(6) . ?
C22 C11 1.402(8) . ?
C22 C14 1.423(7) . ?
C44 C32 1.379(8) . ?
C44 C37 1.397(8) . ?
N6 C35 1.289(6) . ?
N6 C25 1.493(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C21 C12 1.481(8) . ?
C21 H21A 0.9300 . ?
O21 N9 1.273(8) . ?
O20 N9 1.258(8) . ?
C42 C30 1.359(8) . ?
C42 C34 1.382(9) . ?
C42 H42A 0.9300 . ?
N3 O11 1.205(6) . ?
N3 O5 1.275(6) . ?
O7 N4 1.269(8) . ?
C41 C33 1.517(7) . ?
C41 C27 1.534(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
N2 C13 1.269(6) . ?
N2 C4 1.473(6) . ?
C40 C31 1.435(8) . ?
C40 H40A 0.9300 . ?
N8 O18 1.265(6) . ?
C20 C12 1.397(7) . ?
C20 C17 1.400(8) . ?
C19 C5 1.503(7) . ?
C19 C4 1.524(7) . ?
C19 H19A 0.9800 . ?
C18 C3 1.371(8) . ?
C18 C16 1.392(9) . ?
C18 H18A 0.9300 . ?
C39 C38 1.389(8) . ?
C39 C31 1.423(7) . ?
C17 C15 1.362(8) . ?
C17 O3 1.406(6) . ?
C38 C23 1.386(8) . ?
C37 C30 1.411(8) . ?
C37 C35 1.450(7) . ?
C36 C25 1.508(7) . ?
C36 C26 1.531(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C35 H35A 0.9300 . ?
C34 C32 1.380(9) . ?
C34 H34A 0.9300 . ?
O25 N9 1.224(6) . ?
C16 C14 1.372(8) . ?
C16 H16A 0.9300 . ?
C15 C9 1.386(8) . ?
C15 H15A 0.9300 . ?
O12 N4 1.192(5) . ?
N4 O8 1.257(8) . ?
C33 C25 1.521(6) . ?
C33 H33A 0.9800 . ?
C13 C11 1.460(7) . ?
C13 H13A 0.9300 . ?
C31 C28 1.390(8) . ?
C30 H30A 0.9300 . ?
C12 C10 1.404(8) . ?
C11 C3 1.398(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C10 C9 1.374(9) . ?
C10 H10A 0.9300 . ?
C9 H9A 0.9300 . ?
C28 C24 1.381(9) . ?
C28 H28A 0.9300 . ?
O22 N10 1.256(7) . ?
O9 N5 1.284(8) . ?
N5 O10 1.210(7) . ?
N5 O13 1.217(6) . ?
N10 O26 1.199(6) . ?
N10 O23 1.261(7) . ?
C8 C7 1.514(8) . ?
C8 C5 1.542(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
O3 C1 1.442(6) . ?
C27 C26 1.515(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C7 C6 1.518(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C6 C4 1.526(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C25 H25A 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 H4A 0.9800 . ?
C3 H3A 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C24 C23 1.404(8) . ?
C24 H24A 0.9300 . ?
C23 H23A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O14 Er2 O15 67.69(15) . . ?
O14 Er2 O22 96.80(17) . . ?
O15 Er2 O22 75.97(13) . . ?
O14 Er2 O19 125.51(16) . . ?
O15 Er2 O19 118.73(15) . . ?
O22 Er2 O19 137.65(19) . . ?
O14 Er2 O20 141.21(16) . . ?
O15 Er2 O20 140.92(16) . . ?
O22 Er2 O20 74.84(15) . . ?
O19 Er2 O20 70.67(15) . . ?
O14 Er2 O18 82.80(14) . . ?
O15 Er2 O18 74.77(13) . . ?
O22 Er2 O18 148.45(16) . . ?
O19 Er2 O18 53.23(14) . . ?
O20 Er2 O18 123.81(15) . . ?
O14 Er2 O21 88.48(15) . . ?
O15 Er2 O21 134.68(16) . . ?
O22 Er2 O21 69.05(17) . . ?
O19 Er2 O21 106.54(17) . . ?
O20 Er2 O21 52.93(16) . . ?
O18 Er2 O21 142.16(15) . . ?
O14 Er2 O17 132.22(13) . . ?
O15 Er2 O17 64.56(14) . . ?
O22 Er2 O17 73.32(17) . . ?
O19 Er2 O17 78.44(18) . . ?
O20 Er2 O17 82.46(16) . . ?
O18 Er2 O17 83.63(14) . . ?
O21 Er2 O17 127.12(14) . . ?
O14 Er2 O16 61.59(13) . . ?
O15 Er2 O16 125.33(14) . . ?
O22 Er2 O16 127.63(18) . . ?
O19 Er2 O16 78.65(16) . . ?
O20 Er2 O16 93.22(16) . . ?
O18 Er2 O16 79.92(14) . . ?
O21 Er2 O16 63.71(14) . . ?
O17 Er2 O16 156.82(13) . . ?
O14 Er2 N9 115.22(18) . . ?
O15 Er2 N9 144.85(12) . . ?
O22 Er2 N9 68.89(14) . . ?
O19 Er2 N9 89.00(16) . . ?
O20 Er2 N9 26.20(18) . . ?
O18 Er2 N9 139.49(14) . . ?
O21 Er2 N9 26.76(19) . . ?
O17 Er2 N9 104.58(17) . . ?
O16 Er2 N9 78.44(15) . . ?
O14 Er2 N8 104.99(16) . . ?
O15 Er2 N8 96.52(13) . . ?
O22 Er2 N8 152.3(2) . . ?
O19 Er2 N8 26.78(14) . . ?
O20 Er2 N8 97.37(16) . . ?
O18 Er2 N8 26.46(13) . . ?
O21 Er2 N8 127.49(15) . . ?
O17 Er2 N8 79.36(15) . . ?
O16 Er2 N8 78.63(16) . . ?
N9 Er2 N8 114.89(15) . . ?
O14 Er2 Cu2 35.03(9) . . ?
O15 Er2 Cu2 35.35(12) . . ?
O22 Er2 Cu2 76.07(11) . . ?
O19 Er2 Cu2 139.93(10) . . ?
O20 Er2 Cu2 149.21(11) . . ?
O18 Er2 Cu2 86.71(11) . . ?
O21 Er2 Cu2 106.58(13) . . ?
O17 Er2 Cu2 98.67(9) . . ?
O16 Er2 Cu2 96.57(10) . . ?
N9 Er2 Cu2 129.45(13) . . ?
N8 Er2 Cu2 113.15(11) . . ?
O1 Er1 O2 66.19(14) . . ?
O1 Er1 O9 76.23(12) . . ?
O2 Er1 O9 109.50(17) . . ?
O1 Er1 O7 137.60(16) . . ?
O2 Er1 O7 151.80(16) . . ?
O9 Er1 O7 71.90(16) . . ?
O1 Er1 O6 119.69(16) . . ?
O2 Er1 O6 116.78(15) . . ?
O9 Er1 O6 133.6(2) . . ?
O7 Er1 O6 68.96(14) . . ?
O1 Er1 O5 73.19(13) . . ?
O2 Er1 O5 77.28(13) . . ?
O9 Er1 O5 142.40(15) . . ?
O7 Er1 O5 119.65(15) . . ?
O6 Er1 O5 52.45(14) . . ?
O1 Er1 O8 137.06(15) . . ?
O2 Er1 O8 101.14(15) . . ?
O9 Er1 O8 69.85(15) . . ?
O7 Er1 O8 51.89(14) . . ?
O6 Er1 O8 102.83(16) . . ?
O5 Er1 O8 146.92(15) . . ?
O1 Er1 O3 64.27(14) . . ?
O2 Er1 O3 128.62(13) . . ?
O9 Er1 O3 70.92(17) . . ?
O7 Er1 O3 79.16(15) . . ?
O6 Er1 O3 78.13(17) . . ?
O5 Er1 O3 76.37(12) . . ?
O8 Er1 O3 124.27(15) . . ?
O1 Er1 O4 126.98(13) . . ?
O2 Er1 O4 62.20(13) . . ?
O9 Er1 O4 132.18(16) . . ?
O7 Er1 O4 95.30(16) . . ?
O6 Er1 O4 75.84(15) . . ?
O5 Er1 O4 84.43(13) . . ?
O8 Er1 O4 66.59(14) . . ?
O3 Er1 O4 153.63(13) . . ?
O1 Er1 O10 68.56(15) . . ?
O2 Er1 O10 63.80(13) . . ?
O9 Er1 O10 47.26(18) . . ?
O7 Er1 O10 106.41(14) . . ?
O6 Er1 O10 171.60(18) . . ?
O5 Er1 O10 133.50(14) . . ?
O8 Er1 O10 69.19(15) . . ?
O3 Er1 O10 108.30(14) . . ?
O4 Er1 O10 98.02(16) . . ?
O1 Er1 N3 96.18(14) . . ?
O2 Er1 N3 98.18(14) . . ?
O9 Er1 N3 144.58(18) . . ?
O7 Er1 N3 93.95(15) . . ?
O6 Er1 N3 26.14(13) . . ?
O5 Er1 N3 26.36(13) . . ?
O8 Er1 N3 126.68(15) . . ?
O3 Er1 N3 74.64(13) . . ?
O4 Er1 N3 80.11(14) . . ?
O10 Er1 N3 159.63(15) . . ?
O1 Er1 N4 143.34(12) . . ?
O2 Er1 N4 126.95(19) . . ?
O9 Er1 N4 67.12(13) . . ?
O7 Er1 N4 26.01(19) . . ?
O6 Er1 N4 86.78(15) . . ?
O5 Er1 N4 139.05(15) . . ?
O8 Er1 N4 25.96(19) . . ?
O3 Er1 N4 101.33(18) . . ?
O4 Er1 N4 81.47(15) . . ?
O10 Er1 N4 86.63(16) . . ?
N3 Er1 N4 112.91(15) . . ?
O1 Cu1 O2 81.91(16) . . ?
O1 Cu1 N2 178.00(16) . . ?
O2 Cu1 N2 96.10(17) . . ?
O1 Cu1 N1 94.70(18) . . ?
O2 Cu1 N1 176.46(18) . . ?
N2 Cu1 N1 87.29(19) . . ?
O1 Cu1 Er1 42.45(10) . . ?
O2 Cu1 Er1 43.55(12) . . ?
N2 Cu1 Er1 135.76(12) . . ?
N1 Cu1 Er1 132.92(14) . . ?
O14 Cu2 O15 83.08(16) . . ?
O14 Cu2 N7 171.30(16) . . ?
O15 Cu2 N7 94.38(18) . . ?
O14 Cu2 N6 95.49(17) . . ?
O15 Cu2 N6 176.60(15) . . ?
N7 Cu2 N6 87.47(19) . . ?
O14 Cu2 Er2 42.79(12) . . ?
O15 Cu2 Er2 43.86(10) . . ?
N7 Cu2 Er2 137.06(15) . . ?
N6 Cu2 Er2 133.70(13) . . ?
C39 O15 Cu2 123.2(3) . . ?
C39 O15 Er2 123.9(3) . . ?
Cu2 O15 Er2 100.78(18) . . ?
C20 O1 Cu1 126.6(3) . . ?
C20 O1 Er1 124.5(3) . . ?
Cu1 O1 Er1 103.14(18) . . ?
C38 O17 C43 116.6(4) . . ?
C38 O17 Er2 116.1(3) . . ?
C43 O17 Er2 125.0(3) . . ?
C21 N1 C19 122.3(4) . . ?
C21 N1 Cu1 126.5(4) . . ?
C19 N1 Cu1 110.9(3) . . ?
C40 N7 C33 124.9(5) . . ?
C40 N7 Cu2 125.4(4) . . ?
C33 N7 Cu2 109.7(3) . . ?
C32 O16 C29 117.6(5) . . ?
C32 O16 Er2 111.0(3) . . ?
C29 O16 Er2 122.1(4) . . ?
C44 O14 Cu2 125.7(3) . . ?
C44 O14 Er2 126.1(3) . . ?
Cu2 O14 Er2 102.18(17) . . ?
C22 O2 Cu1 122.3(3) . . ?
C22 O2 Er1 122.1(3) . . ?
Cu1 O2 Er1 101.61(16) . . ?
C14 O4 C2 115.8(5) . . ?
C14 O4 Er1 114.2(3) . . ?
C2 O4 Er1 122.3(4) . . ?
N3 O6 Er1 98.0(3) . . ?
N8 O19 Er2 97.4(4) . . ?
O2 C22 C11 125.4(5) . . ?
O2 C22 C14 115.5(5) . . ?
C11 C22 C14 119.0(5) . . ?
O14 C44 C32 116.4(5) . . ?
O14 C44 C37 123.9(5) . . ?
C32 C44 C37 119.6(5) . . ?
C35 N6 C25 124.4(4) . . ?
C35 N6 Cu2 125.5(4) . . ?
C25 N6 Cu2 109.9(3) . . ?
O17 C43 H43A 109.5 . . ?
O17 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O17 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N1 C21 C12 124.5(5) . . ?
N1 C21 H21A 117.8 . . ?
C12 C21 H21A 117.8 . . ?
N9 O21 Er2 92.4(4) . . ?
N9 O20 Er2 97.7(4) . . ?
C30 C42 C34 120.5(6) . . ?
C30 C42 H42A 119.7 . . ?
C34 C42 H42A 119.7 . . ?
O11 N3 O6 122.9(6) . . ?
O11 N3 O5 123.6(5) . . ?
O6 N3 O5 113.5(5) . . ?
O11 N3 Er1 177.1(5) . . ?
O6 N3 Er1 55.8(3) . . ?
O5 N3 Er1 57.8(3) . . ?
N4 O7 Er1 98.5(4) . . ?
C33 C41 C27 108.8(5) . . ?
C33 C41 H41A 109.9 . . ?
C27 C41 H41A 109.9 . . ?
C33 C41 H41B 109.9 . . ?
C27 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
C13 N2 C4 124.8(4) . . ?
C13 N2 Cu1 124.5(3) . . ?
C4 N2 Cu1 110.7(3) . . ?
N7 C40 C31 124.9(5) . . ?
N7 C40 H40A 117.5 . . ?
C31 C40 H40A 117.5 . . ?
O24 N8 O18 122.4(5) . . ?
O24 N8 O19 123.2(6) . . ?
O18 N8 O19 114.4(5) . . ?
O24 N8 Er2 177.6(5) . . ?
O18 N8 Er2 58.6(3) . . ?
O19 N8 Er2 55.8(3) . . ?
O1 C20 C12 123.6(5) . . ?
O1 C20 C17 117.8(5) . . ?
C12 C20 C17 118.6(5) . . ?
N1 C19 C5 115.6(5) . . ?
N1 C19 C4 108.4(4) . . ?
C5 C19 C4 112.5(4) . . ?
N1 C19 H19A 106.6 . . ?
C5 C19 H19A 106.6 . . ?
C4 C19 H19A 106.6 . . ?
C3 C18 C16 120.3(6) . . ?
C3 C18 H18A 119.9 . . ?
C16 C18 H18A 119.9 . . ?
O15 C39 C38 116.4(5) . . ?
O15 C39 C31 123.7(5) . . ?
C38 C39 C31 119.9(5) . . ?
C15 C17 C20 122.7(5) . . ?
C15 C17 O3 125.7(5) . . ?
C20 C17 O3 111.6(5) . . ?
C23 C38 C39 121.4(6) . . ?
C23 C38 O17 124.6(6) . . ?
C39 C38 O17 114.0(5) . . ?
C44 C37 C30 118.3(5) . . ?
C44 C37 C35 124.8(5) . . ?
C30 C37 C35 116.8(5) . . ?
C25 C36 C26 109.6(5) . . ?
C25 C36 H36A 109.7 . . ?
C26 C36 H36A 109.7 . . ?
C25 C36 H36B 109.7 . . ?
C26 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
N6 C35 C37 124.5(5) . . ?
N6 C35 H35A 117.7 . . ?
C37 C35 H35A 117.7 . . ?
N3 O5 Er1 95.8(3) . . ?
N8 O18 Er2 94.9(3) . . ?
C32 C34 C42 119.3(6) . . ?
C32 C34 H34A 120.3 . . ?
C42 C34 H34A 120.3 . . ?
C14 C16 C18 119.2(6) . . ?
C14 C16 H16A 120.4 . . ?
C18 C16 H16A 120.4 . . ?
O25 N9 O20 121.0(7) . . ?
O25 N9 O21 122.1(7) . . ?
O20 N9 O21 116.9(4) . . ?
O25 N9 Er2 176.8(6) . . ?
O20 N9 Er2 56.1(3) . . ?
O21 N9 Er2 60.8(3) . . ?
C17 C15 C9 118.8(6) . . ?
C17 C15 H15A 120.6 . . ?
C9 C15 H15A 120.6 . . ?
O12 N4 O8 123.9(7) . . ?
O12 N4 O7 121.2(8) . . ?
O8 N4 O7 114.8(4) . . ?
O12 N4 Er1 172.5(5) . . ?
O8 N4 Er1 59.6(3) . . ?
O7 N4 Er1 55.5(3) . . ?
C16 C14 O4 126.6(5) . . ?
C16 C14 C22 121.2(6) . . ?
O4 C14 C22 112.1(5) . . ?
N7 C33 C41 116.6(5) . . ?
N7 C33 C25 107.2(4) . . ?
C41 C33 C25 113.1(4) . . ?
N7 C33 H33A 106.4 . . ?
C41 C33 H33A 106.4 . . ?
C25 C33 H33A 106.4 . . ?
C44 C32 C34 121.3(6) . . ?
C44 C32 O16 113.2(6) . . ?
C34 C32 O16 125.5(6) . . ?
N2 C13 C11 125.7(5) . . ?
N2 C13 H13A 117.2 . . ?
C11 C13 H13A 117.2 . . ?
C28 C31 C39 118.1(6) . . ?
C28 C31 C40 118.8(5) . . ?
C39 C31 C40 123.1(5) . . ?
N4 O8 Er1 94.4(4) . . ?
C42 C30 C37 120.9(6) . . ?
C42 C30 H30A 119.5 . . ?
C37 C30 H30A 119.5 . . ?
C20 C12 C10 118.0(5) . . ?
C20 C12 C21 123.5(5) . . ?
C10 C12 C21 118.2(5) . . ?
C3 C11 C22 118.1(5) . . ?
C3 C11 C13 118.8(5) . . ?
C22 C11 C13 123.1(5) . . ?
O16 C29 H29A 109.5 . . ?
O16 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O16 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C9 C10 C12 121.9(6) . . ?
C9 C10 H10A 119.1 . . ?
C12 C10 H10A 119.1 . . ?
C10 C9 C15 119.9(6) . . ?
C10 C9 H9A 120.1 . . ?
C15 C9 H9A 120.1 . . ?
C24 C28 C31 121.3(6) . . ?
C24 C28 H28A 119.3 . . ?
C31 C28 H28A 119.3 . . ?
N10 O22 Er2 127.8(4) . . ?
N5 O9 Er1 107.8(4) . . ?
O10 N5 O13 126.2(7) . . ?
O10 N5 O9 114.9(5) . . ?
O13 N5 O9 118.9(6) . . ?
O26 N10 O22 120.5(6) . . ?
O26 N10 O23 117.4(6) . . ?
O22 N10 O23 122.1(5) . . ?
C7 C8 C5 113.6(5) . . ?
C7 C8 H8A 108.8 . . ?
C5 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
C5 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C17 O3 C1 117.1(4) . . ?
C17 O3 Er1 116.8(3) . . ?
C1 O3 Er1 122.8(3) . . ?
C26 C27 C41 110.6(5) . . ?
C26 C27 H27A 109.5 . . ?
C41 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C41 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C8 C7 C6 113.1(4) . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C27 C26 C36 112.0(5) . . ?
C27 C26 H26A 109.2 . . ?
C36 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C36 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C7 C6 C4 110.2(5) . . ?
C7 C6 H6A 109.6 . . ?
C4 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C4 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N6 C25 C36 116.0(4) . . ?
N6 C25 C33 106.8(4) . . ?
C36 C25 C33 112.1(4) . . ?
N6 C25 H25A 107.2 . . ?
C36 C25 H25A 107.2 . . ?
C33 C25 H25A 107.2 . . ?
C19 C5 C8 109.3(5) . . ?
C19 C5 H5A 109.8 . . ?
C8 C5 H5A 109.8 . . ?
C19 C5 H5B 109.8 . . ?
C8 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
N2 C4 C19 108.6(4) . . ?
N2 C4 C6 117.4(4) . . ?
C19 C4 C6 109.9(4) . . ?
N2 C4 H4A 106.8 . . ?
C19 C4 H4A 106.8 . . ?
C6 C4 H4A 106.8 . . ?
C18 C3 C11 122.1(6) . . ?
C18 C3 H3A 118.9 . . ?
C11 C3 H3A 118.9 . . ?
O4 C2 H2A 109.5 . . ?
O4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N5 O10 Er1 89.9(4) . . ?
C28 C24 C23 120.7(6) . . ?
C28 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C38 C23 C24 118.5(6) . . ?
C38 C23 H23A 120.8 . . ?
C24 C23 H23A 120.8 . . ?

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
O2 Er1 Cu1 O1 147.9(2) . . . . ?
O9 Er1 Cu1 O1 -74.4(2) . . . . ?
O7 Er1 Cu1 O1 -87.4(3) . . . . ?
O6 Er1 Cu1 O1 77.0(3) . . . . ?
O5 Er1 Cu1 O1 70.24(17) . . . . ?
O8 Er1 Cu1 O1 -138.92(19) . . . . ?
O3 Er1 Cu1 O1 -4.78(16) . . . . ?
O4 Er1 Cu1 O1 153.74(17) . . . . ?
O10 Er1 Cu1 O1 -111.5(2) . . . . ?
N3 Er1 Cu1 O1 71.86(18) . . . . ?
N4 Er1 Cu1 O1 -121.4(2) . . . . ?
O1 Er1 Cu1 O2 -147.9(2) . . . . ?
O9 Er1 Cu1 O2 137.7(2) . . . . ?
O7 Er1 Cu1 O2 124.7(3) . . . . ?
O6 Er1 Cu1 O2 -71.0(3) . . . . ?
O5 Er1 Cu1 O2 -77.67(18) . . . . ?
O8 Er1 Cu1 O2 73.2(2) . . . . ?
O3 Er1 Cu1 O2 -152.70(18) . . . . ?
O4 Er1 Cu1 O2 5.83(18) . . . . ?
O10 Er1 Cu1 O2 100.6(2) . . . . ?
N3 Er1 Cu1 O2 -76.1(2) . . . . ?
N4 Er1 Cu1 O2 90.6(2) . . . . ?
O1 Er1 Cu1 N2 -178.7(2) . . . . ?
O2 Er1 Cu1 N2 -30.8(2) . . . . ?
O9 Er1 Cu1 N2 106.9(2) . . . . ?
O7 Er1 Cu1 N2 93.9(3) . . . . ?
O6 Er1 Cu1 N2 -101.8(3) . . . . ?
O5 Er1 Cu1 N2 -108.47(19) . . . . ?
O8 Er1 Cu1 N2 42.4(2) . . . . ?
O3 Er1 Cu1 N2 176.50(18) . . . . ?
O4 Er1 Cu1 N2 -24.97(19) . . . . ?
O10 Er1 Cu1 N2 69.8(2) . . . . ?
N3 Er1 Cu1 N2 -106.9(2) . . . . ?
N4 Er1 Cu1 N2 59.8(3) . . . . ?
O1 Er1 Cu1 N1 31.7(2) . . . . ?
O2 Er1 Cu1 N1 179.6(2) . . . . ?
O9 Er1 Cu1 N1 -42.7(2) . . . . ?
O7 Er1 Cu1 N1 -55.7(4) . . . . ?
O6 Er1 Cu1 N1 108.7(3) . . . . ?
O5 Er1 Cu1 N1 102.0(2) . . . . ?
O8 Er1 Cu1 N1 -107.2(2) . . . . ?
O3 Er1 Cu1 N1 26.94(19) . . . . ?
O4 Er1 Cu1 N1 -174.5(2) . . . . ?
O10 Er1 Cu1 N1 -79.8(2) . . . . ?
N3 Er1 Cu1 N1 103.6(2) . . . . ?
N4 Er1 Cu1 N1 -89.7(3) . . . . ?
O15 Er2 Cu2 O14 150.2(2) . . . . ?
O22 Er2 Cu2 O14 -124.5(2) . . . . ?
O19 Er2 Cu2 O14 82.9(3) . . . . ?
O20 Er2 Cu2 O14 -105.0(3) . . . . ?
O18 Er2 Cu2 O14 82.15(19) . . . . ?
O21 Er2 Cu2 O14 -61.77(19) . . . . ?
O17 Er2 Cu2 O14 165.19(19) . . . . ?
O16 Er2 Cu2 O14 2.70(18) . . . . ?
N9 Er2 Cu2 O14 -77.7(2) . . . . ?
N8 Er2 Cu2 O14 83.1(2) . . . . ?
O14 Er2 Cu2 O15 -150.2(2) . . . . ?
O22 Er2 Cu2 O15 85.3(2) . . . . ?
O19 Er2 Cu2 O15 -67.3(3) . . . . ?
O20 Er2 Cu2 O15 104.8(3) . . . . ?
O18 Er2 Cu2 O15 -68.06(17) . . . . ?
O21 Er2 Cu2 O15 148.01(17) . . . . ?
O17 Er2 Cu2 O15 14.98(15) . . . . ?
O16 Er2 Cu2 O15 -147.51(16) . . . . ?
N9 Er2 Cu2 O15 132.1(2) . . . . ?
N8 Er2 Cu2 O15 -67.10(19) . . . . ?
O14 Er2 Cu2 N7 -167.2(2) . . . . ?
O15 Er2 Cu2 N7 -17.0(2) . . . . ?
O22 Er2 Cu2 N7 68.3(2) . . . . ?
O19 Er2 Cu2 N7 -84.3(3) . . . . ?
O20 Er2 Cu2 N7 87.8(3) . . . . ?
O18 Er2 Cu2 N7 -85.0(2) . . . . ?
O21 Er2 Cu2 N7 131.0(2) . . . . ?
O17 Er2 Cu2 N7 -2.01(19) . . . . ?
O16 Er2 Cu2 N7 -164.5(2) . . . . ?
N9 Er2 Cu2 N7 115.1(2) . . . . ?
N8 Er2 Cu2 N7 -84.1(2) . . . . ?
O14 Er2 Cu2 N6 33.1(2) . . . . ?
O15 Er2 Cu2 N6 -176.6(2) . . . . ?
O22 Er2 Cu2 N6 -91.4(2) . . . . ?
O19 Er2 Cu2 N6 116.0(3) . . . . ?
O20 Er2 Cu2 N6 -71.9(3) . . . . ?
O18 Er2 Cu2 N6 115.29(19) . . . . ?
O21 Er2 Cu2 N6 -28.6(2) . . . . ?
O17 Er2 Cu2 N6 -161.67(18) . . . . ?
O16 Er2 Cu2 N6 35.84(19) . . . . ?
N9 Er2 Cu2 N6 -44.6(2) . . . . ?
N8 Er2 Cu2 N6 116.3(2) . . . . ?
O14 Cu2 O15 C39 -163.2(4) . . . . ?
N7 Cu2 O15 C39 25.1(4) . . . . ?
N6 Cu2 O15 C39 -98(3) . . . . ?
Er2 Cu2 O15 C39 -143.4(4) . . . . ?
O14 Cu2 O15 Er2 -19.87(14) . . . . ?
N7 Cu2 O15 Er2 168.49(14) . . . . ?
N6 Cu2 O15 Er2 45(3) . . . . ?
O14 Er2 O15 C39 161.0(4) . . . . ?
O22 Er2 O15 C39 57.4(4) . . . . ?
O19 Er2 O15 C39 -79.6(4) . . . . ?
O20 Er2 O15 C39 14.8(5) . . . . ?
O18 Er2 O15 C39 -110.7(4) . . . . ?
O21 Er2 O15 C39 97.5(4) . . . . ?
O17 Er2 O15 C39 -20.5(3) . . . . ?
O16 Er2 O15 C39 -176.1(3) . . . . ?
N9 Er2 O15 C39 58.4(5) . . . . ?
N8 Er2 O15 C39 -95.5(4) . . . . ?
Cu2 Er2 O15 C39 143.0(4) . . . . ?
O14 Er2 O15 Cu2 17.95(12) . . . . ?
O22 Er2 O15 Cu2 -85.61(19) . . . . ?
O19 Er2 O15 Cu2 137.35(19) . . . . ?
O20 Er2 O15 Cu2 -128.3(2) . . . . ?
O18 Er2 O15 Cu2 106.31(16) . . . . ?
O21 Er2 O15 Cu2 -45.6(2) . . . . ?
O17 Er2 O15 Cu2 -163.57(17) . . . . ?
O16 Er2 O15 Cu2 40.84(19) . . . . ?
N9 Er2 O15 Cu2 -84.6(3) . . . . ?
N8 Er2 O15 Cu2 121.51(17) . . . . ?
O2 Cu1 O1 C20 175.5(4) . . . . ?
N2 Cu1 O1 C20 -179(100) . . . . ?
N1 Cu1 O1 C20 -3.4(4) . . . . ?
Er1 Cu1 O1 C20 153.9(4) . . . . ?
O2 Cu1 O1 Er1 21.70(14) . . . . ?
N2 Cu1 O1 Er1 27(5) . . . . ?
N1 Cu1 O1 Er1 -157.27(15) . . . . ?
O2 Er1 O1 C20 -173.9(4) . . . . ?
O9 Er1 O1 C20 -55.0(4) . . . . ?
O7 Er1 O1 C20 -13.0(5) . . . . ?
O6 Er1 O1 C20 77.7(4) . . . . ?
O5 Er1 O1 C20 102.9(4) . . . . ?
O8 Er1 O1 C20 -93.4(4) . . . . ?
O3 Er1 O1 C20 20.2(3) . . . . ?
O4 Er1 O1 C20 172.1(3) . . . . ?
O10 Er1 O1 C20 -104.1(4) . . . . ?
N3 Er1 O1 C20 89.8(4) . . . . ?
N4 Er1 O1 C20 -53.4(5) . . . . ?
O2 Er1 O1 Cu1 -19.37(13) . . . . ?
O9 Er1 O1 Cu1 99.6(2) . . . . ?
O7 Er1 O1 Cu1 141.59(18) . . . . ?
O6 Er1 O1 Cu1 -127.76(19) . . . . ?
O5 Er1 O1 Cu1 -102.59(16) . . . . ?
O8 Er1 O1 Cu1 61.2(2) . . . . ?
O3 Er1 O1 Cu1 174.75(18) . . . . ?
O4 Er1 O1 Cu1 -33.4(2) . . . . ?
O10 Er1 O1 Cu1 50.44(15) . . . . ?
N3 Er1 O1 Cu1 -115.61(17) . . . . ?
N4 Er1 O1 Cu1 101.1(3) . . . . ?
O14 Er2 O17 C38 19.3(4) . . . . ?
O15 Er2 O17 C38 17.4(3) . . . . ?
O22 Er2 O17 C38 -64.6(3) . . . . ?
O19 Er2 O17 C38 147.3(3) . . . . ?
O20 Er2 O17 C38 -141.0(3) . . . . ?
O18 Er2 O17 C38 93.6(3) . . . . ?
O21 Er2 O17 C38 -110.6(3) . . . . ?
O16 Er2 O17 C38 138.5(4) . . . . ?
N9 Er2 O17 C38 -126.8(3) . . . . ?
N8 Er2 O17 C38 120.0(3) . . . . ?
Cu2 Er2 O17 C38 7.9(3) . . . . ?
O14 Er2 O17 C43 -178.9(4) . . . . ?
O15 Er2 O17 C43 179.2(4) . . . . ?
O22 Er2 O17 C43 97.1(4) . . . . ?
O19 Er2 O17 C43 -51.0(4) . . . . ?
O20 Er2 O17 C43 20.8(4) . . . . ?
O18 Er2 O17 C43 -104.7(4) . . . . ?
O21 Er2 O17 C43 51.1(5) . . . . ?
O16 Er2 O17 C43 -59.7(5) . . . . ?
N9 Er2 O17 C43 34.9(4) . . . . ?
N8 Er2 O17 C43 -78.2(4) . . . . ?
Cu2 Er2 O17 C43 169.7(4) . . . . ?
O1 Cu1 N1 C21 -3.8(4) . . . . ?
O2 Cu1 N1 C21 -21(3) . . . . ?
N2 Cu1 N1 C21 176.0(4) . . . . ?
Er1 Cu1 N1 C21 -24.7(5) . . . . ?
O1 Cu1 N1 C19 169.6(3) . . . . ?
O2 Cu1 N1 C19 153(3) . . . . ?
N2 Cu1 N1 C19 -10.6(3) . . . . ?
Er1 Cu1 N1 C19 148.7(3) . . . . ?
O14 Cu2 N7 C40 -86.4(13) . . . . ?
O15 Cu2 N7 C40 -13.8(4) . . . . ?
N6 Cu2 N7 C40 163.4(4) . . . . ?
Er2 Cu2 N7 C40 -2.1(5) . . . . ?
O14 Cu2 N7 C33 95.0(13) . . . . ?
O15 Cu2 N7 C33 167.6(3) . . . . ?
N6 Cu2 N7 C33 -15.2(3) . . . . ?
Er2 Cu2 N7 C33 179.3(2) . . . . ?
O14 Er2 O16 C32 -27.7(3) . . . . ?
O15 Er2 O16 C32 -51.8(4) . . . . ?
O22 Er2 O16 C32 48.0(4) . . . . ?
O19 Er2 O16 C32 -169.1(4) . . . . ?
O20 Er2 O16 C32 121.3(3) . . . . ?
O18 Er2 O16 C32 -114.9(3) . . . . ?
O21 Er2 O16 C32 75.8(3) . . . . ?
O17 Er2 O16 C32 -160.3(3) . . . . ?
N9 Er2 O16 C32 99.6(3) . . . . ?
N8 Er2 O16 C32 -141.8(3) . . . . ?
Cu2 Er2 O16 C32 -29.4(3) . . . . ?
O14 Er2 O16 C29 -173.3(4) . . . . ?
O15 Er2 O16 C29 162.5(4) . . . . ?
O22 Er2 O16 C29 -97.6(4) . . . . ?
O19 Er2 O16 C29 45.2(4) . . . . ?
O20 Er2 O16 C29 -24.3(4) . . . . ?
O18 Er2 O16 C29 99.5(4) . . . . ?
O21 Er2 O16 C29 -69.8(4) . . . . ?
O17 Er2 O16 C29 54.0(6) . . . . ?
N9 Er2 O16 C29 -46.1(4) . . . . ?
N8 Er2 O16 C29 72.6(4) . . . . ?
Cu2 Er2 O16 C29 -175.1(4) . . . . ?
O15 Cu2 O14 C44 174.2(4) . . . . ?
N7 Cu2 O14 C44 -112.3(13) . . . . ?
N6 Cu2 O14 C44 -2.7(4) . . . . ?
Er2 Cu2 O14 C44 153.9(5) . . . . ?
O15 Cu2 O14 Er2 20.29(14) . . . . ?
N7 Cu2 O14 Er2 93.8(13) . . . . ?
N6 Cu2 O14 Er2 -156.61(16) . . . . ?
O15 Er2 O14 C44 -171.9(4) . . . . ?
O22 Er2 O14 C44 -100.1(4) . . . . ?
O19 Er2 O14 C44 77.9(4) . . . . ?
O20 Er2 O14 C44 -25.9(5) . . . . ?
O18 Er2 O14 C44 111.7(4) . . . . ?
O21 Er2 O14 C44 -31.4(4) . . . . ?
O17 Er2 O14 C44 -173.7(3) . . . . ?
O16 Er2 O14 C44 29.3(3) . . . . ?
N9 Er2 O14 C44 -30.3(4) . . . . ?
N8 Er2 O14 C44 97.2(4) . . . . ?
Cu2 Er2 O14 C44 -153.8(5) . . . . ?
O15 Er2 O14 Cu2 -18.10(13) . . . . ?
O22 Er2 O14 Cu2 53.66(19) . . . . ?
O19 Er2 O14 Cu2 -128.31(18) . . . . ?
O20 Er2 O14 Cu2 127.9(2) . . . . ?
O18 Er2 O14 Cu2 -94.55(17) . . . . ?
O21 Er2 O14 Cu2 122.36(17) . . . . ?
O17 Er2 O14 Cu2 -19.9(2) . . . . ?
O16 Er2 O14 Cu2 -176.9(2) . . . . ?
N9 Er2 O14 Cu2 123.49(15) . . . . ?
N8 Er2 O14 Cu2 -109.09(17) . . . . ?
O1 Cu1 O2 C22 -161.7(4) . . . . ?
N2 Cu1 O2 C22 18.5(4) . . . . ?
N1 Cu1 O2 C22 -145(3) . . . . ?
Er1 Cu1 O2 C22 -140.5(4) . . . . ?
O1 Cu1 O2 Er1 -21.23(15) . . . . ?
N2 Cu1 O2 Er1 158.94(16) . . . . ?
N1 Cu1 O2 Er1 -4(3) . . . . ?
O1 Er1 O2 C22 159.8(4) . . . . ?
O9 Er1 O2 C22 95.4(4) . . . . ?
O7 Er1 O2 C22 7.5(5) . . . . ?
O6 Er1 O2 C22 -87.7(4) . . . . ?
O5 Er1 O2 C22 -123.2(4) . . . . ?
O8 Er1 O2 C22 23.0(4) . . . . ?
O3 Er1 O2 C22 176.1(3) . . . . ?
O4 Er1 O2 C22 -32.8(3) . . . . ?
O10 Er1 O2 C22 83.0(4) . . . . ?
N3 Er1 O2 C22 -107.0(4) . . . . ?
N4 Er1 O2 C22 19.8(4) . . . . ?
O1 Er1 O2 Cu1 19.15(14) . . . . ?
O9 Er1 O2 Cu1 -45.2(2) . . . . ?
O7 Er1 O2 Cu1 -133.1(3) . . . . ?
O6 Er1 O2 Cu1 131.71(18) . . . . ?
O5 Er1 O2 Cu1 96.18(17) . . . . ?
O8 Er1 O2 Cu1 -117.62(17) . . . . ?
O3 Er1 O2 Cu1 35.5(2) . . . . ?
O4 Er1 O2 Cu1 -173.5(2) . . . . ?
O10 Er1 O2 Cu1 -57.65(17) . . . . ?
N3 Er1 O2 Cu1 112.33(16) . . . . ?
N4 Er1 O2 Cu1 -120.78(16) . . . . ?
O1 Er1 O4 C14 43.7(4) . . . . ?
O2 Er1 O4 C14 29.2(3) . . . . ?
O9 Er1 O4 C14 -62.6(4) . . . . ?
O7 Er1 O4 C14 -132.9(3) . . . . ?
O6 Er1 O4 C14 160.4(4) . . . . ?
O5 Er1 O4 C14 107.8(3) . . . . ?
O8 Er1 O4 C14 -88.6(3) . . . . ?
O3 Er1 O4 C14 150.9(3) . . . . ?
O10 Er1 O4 C14 -25.5(3) . . . . ?
N3 Er1 O4 C14 134.0(3) . . . . ?
N4 Er1 O4 C14 -110.8(3) . . . . ?
O1 Er1 O4 C2 -168.4(4) . . . . ?
O2 Er1 O4 C2 177.1(4) . . . . ?
O9 Er1 O4 C2 85.3(4) . . . . ?
O7 Er1 O4 C2 15.0(4) . . . . ?
O6 Er1 O4 C2 -51.7(4) . . . . ?
O5 Er1 O4 C2 -104.3(4) . . . . ?
O8 Er1 O4 C2 59.3(4) . . . . ?
O3 Er1 O4 C2 -61.2(5) . . . . ?
O10 Er1 O4 C2 122.5(4) . . . . ?
N3 Er1 O4 C2 -78.1(4) . . . . ?
N4 Er1 O4 C2 37.1(4) . . . . ?
O1 Er1 O6 N3 28.3(5) . . . . ?
O2 Er1 O6 N3 -48.2(5) . . . . ?
O9 Er1 O6 N3 127.8(4) . . . . ?
O7 Er1 O6 N3 162.1(5) . . . . ?
O5 Er1 O6 N3 -2.6(3) . . . . ?
O8 Er1 O6 N3 -157.9(4) . . . . ?
O3 Er1 O6 N3 79.3(4) . . . . ?
O4 Er1 O6 N3 -96.4(4) . . . . ?
O10 Er1 O6 N3 -140.1(10) . . . . ?
N4 Er1 O6 N3 -178.4(4) . . . . ?
O14 Er2 O19 N8 44.9(5) . . . . ?
O15 Er2 O19 N8 -37.0(5) . . . . ?
O22 Er2 O19 N8 -138.0(4) . . . . ?
O20 Er2 O19 N8 -175.2(5) . . . . ?
O18 Er2 O19 N8 1.4(4) . . . . ?
O21 Er2 O19 N8 145.1(4) . . . . ?
O17 Er2 O19 N8 -89.3(4) . . . . ?
O16 Er2 O19 N8 87.2(4) . . . . ?
N9 Er2 O19 N8 165.6(4) . . . . ?
Cu2 Er2 O19 N8 0.5(6) . . . . ?
Cu1 O2 C22 C11 -15.6(7) . . . . ?
Er1 O2 C22 C11 -148.3(4) . . . . ?
Cu1 O2 C22 C14 166.1(3) . . . . ?
Er1 O2 C22 C14 33.4(5) . . . . ?
Cu2 O14 C44 C32 -174.5(3) . . . . ?
Er2 O14 C44 C32 -26.7(6) . . . . ?
Cu2 O14 C44 C37 1.6(7) . . . . ?
Er2 O14 C44 C37 149.4(4) . . . . ?
O14 Cu2 N6 C35 2.5(4) . . . . ?
O15 Cu2 N6 C35 -63(3) . . . . ?
N7 Cu2 N6 C35 174.3(4) . . . . ?
Er2 Cu2 N6 C35 -19.4(5) . . . . ?
O14 Cu2 N6 C25 176.5(3) . . . . ?
O15 Cu2 N6 C25 111(3) . . . . ?
N7 Cu2 N6 C25 -11.7(3) . . . . ?
Er2 Cu2 N6 C25 154.6(2) . . . . ?
C19 N1 C21 C12 -167.8(4) . . . . ?
Cu1 N1 C21 C12 4.8(7) . . . . ?
O14 Er2 O21 N9 177.7(3) . . . . ?
O15 Er2 O21 N9 -126.4(3) . . . . ?
O22 Er2 O21 N9 -84.4(3) . . . . ?
O19 Er2 O21 N9 51.0(4) . . . . ?
O20 Er2 O21 N9 2.1(3) . . . . ?
O18 Er2 O21 N9 101.5(4) . . . . ?
O17 Er2 O21 N9 -36.9(4) . . . . ?
O16 Er2 O21 N9 118.9(4) . . . . ?
N8 Er2 O21 N9 69.9(4) . . . . ?
Cu2 Er2 O21 N9 -151.9(3) . . . . ?
O14 Er2 O20 N9 -9.0(5) . . . . ?
O15 Er2 O20 N9 115.8(4) . . . . ?
O22 Er2 O20 N9 72.9(4) . . . . ?
O19 Er2 O20 N9 -132.1(4) . . . . ?
O18 Er2 O20 N9 -135.3(3) . . . . ?
O21 Er2 O20 N9 -2.1(3) . . . . ?
O17 Er2 O20 N9 147.6(3) . . . . ?
O16 Er2 O20 N9 -55.3(3) . . . . ?
N8 Er2 O20 N9 -134.3(3) . . . . ?
Cu2 Er2 O20 N9 53.2(5) . . . . ?
Er1 O6 N3 O11 -176.9(5) . . . . ?
Er1 O6 N3 O5 4.2(5) . . . . ?
O1 Er1 N3 O11 -90(8) . . . . ?
O2 Er1 N3 O11 -157(8) . . . . ?
O9 Er1 N3 O11 -15(9) . . . . ?
O7 Er1 N3 O11 49(8) . . . . ?
O6 Er1 N3 O11 66(8) . . . . ?
O5 Er1 N3 O11 -119(8) . . . . ?
O8 Er1 N3 O11 93(8) . . . . ?
O3 Er1 N3 O11 -29(8) . . . . ?
O4 Er1 N3 O11 144(8) . . . . ?
O10 Er1 N3 O11 -130(8) . . . . ?
N4 Er1 N3 O11 67(8) . . . . ?
O1 Er1 N3 O6 -155.5(4) . . . . ?
O2 Er1 N3 O6 137.8(4) . . . . ?
O9 Er1 N3 O6 -80.6(5) . . . . ?
O7 Er1 N3 O6 -16.7(4) . . . . ?
O5 Er1 N3 O6 175.4(6) . . . . ?
O8 Er1 N3 O6 27.2(5) . . . . ?
O3 Er1 N3 O6 -94.3(4) . . . . ?
O4 Er1 N3 O6 78.0(4) . . . . ?
O10 Er1 N3 O6 164.4(5) . . . . ?
N4 Er1 N3 O6 1.7(5) . . . . ?
O1 Er1 N3 O5 29.1(3) . . . . ?
O2 Er1 N3 O5 -37.7(3) . . . . ?
O9 Er1 N3 O5 104.0(4) . . . . ?
O7 Er1 N3 O5 167.8(3) . . . . ?
O6 Er1 N3 O5 -175.4(6) . . . . ?
O8 Er1 N3 O5 -148.2(3) . . . . ?
O3 Er1 N3 O5 90.2(3) . . . . ?
O4 Er1 N3 O5 -97.5(3) . . . . ?
O10 Er1 N3 O5 -11.1(6) . . . . ?
N4 Er1 N3 O5 -173.7(3) . . . . ?
O1 Er1 O7 N4 -117.9(4) . . . . ?
O2 Er1 O7 N4 22.9(5) . . . . ?
O9 Er1 O7 N4 -74.8(4) . . . . ?
O6 Er1 O7 N4 130.6(4) . . . . ?
O5 Er1 O7 N4 144.6(3) . . . . ?
O8 Er1 O7 N4 3.4(3) . . . . ?
O3 Er1 O7 N4 -148.1(3) . . . . ?
O4 Er1 O7 N4 58.0(3) . . . . ?
O10 Er1 O7 N4 -42.0(4) . . . . ?
N3 Er1 O7 N4 138.4(3) . . . . ?
O1 Cu1 N2 C13 -18(5) . . . . ?
O2 Cu1 N2 C13 -13.2(4) . . . . ?
N1 Cu1 N2 C13 165.8(4) . . . . ?
Er1 Cu1 N2 C13 7.6(5) . . . . ?
O1 Cu1 N2 C4 163(4) . . . . ?
O2 Cu1 N2 C4 168.1(3) . . . . ?
N1 Cu1 N2 C4 -12.9(3) . . . . ?
Er1 Cu1 N2 C4 -171.1(2) . . . . ?
C33 N7 C40 C31 178.4(4) . . . . ?
Cu2 N7 C40 C31 0.0(7) . . . . ?
Er2 O19 N8 O24 177.3(6) . . . . ?
Er2 O19 N8 O18 -2.3(6) . . . . ?
O14 Er2 N8 O24 150(10) . . . . ?
O15 Er2 N8 O24 81(10) . . . . ?
O22 Er2 N8 O24 9(10) . . . . ?
O19 Er2 N8 O24 -67(10) . . . . ?
O20 Er2 N8 O24 -62(10) . . . . ?
O18 Er2 N8 O24 116(10) . . . . ?
O21 Er2 N8 O24 -110(10) . . . . ?
O17 Er2 N8 O24 19(10) . . . . ?
O16 Er2 N8 O24 -154(10) . . . . ?
N9 Er2 N8 O24 -82(10) . . . . ?
Cu2 Er2 N8 O24 114(10) . . . . ?
O14 Er2 N8 O18 34.0(4) . . . . ?
O15 Er2 N8 O18 -34.6(4) . . . . ?
O22 Er2 N8 O18 -106.7(5) . . . . ?
O19 Er2 N8 O18 177.5(7) . . . . ?
O20 Er2 N8 O18 -178.0(4) . . . . ?
O21 Er2 N8 O18 133.8(3) . . . . ?
O17 Er2 N8 O18 -97.1(4) . . . . ?
O16 Er2 N8 O18 90.2(4) . . . . ?
N9 Er2 N8 O18 161.6(4) . . . . ?
Cu2 Er2 N8 O18 -2.2(4) . . . . ?
O14 Er2 N8 O19 -143.5(4) . . . . ?
O15 Er2 N8 O19 147.9(4) . . . . ?
O22 Er2 N8 O19 75.8(5) . . . . ?
O20 Er2 N8 O19 4.5(5) . . . . ?
O18 Er2 N8 O19 -177.5(7) . . . . ?
O21 Er2 N8 O19 -43.7(5) . . . . ?
O17 Er2 N8 O19 85.4(4) . . . . ?
O16 Er2 N8 O19 -87.3(4) . . . . ?
N9 Er2 N8 O19 -15.9(5) . . . . ?
Cu2 Er2 N8 O19 -179.7(4) . . . . ?
Cu1 O1 C20 C12 9.9(6) . . . . ?
Er1 O1 C20 C12 158.5(4) . . . . ?
Cu1 O1 C20 C17 -169.4(3) . . . . ?
Er1 O1 C20 C17 -20.7(6) . . . . ?
C21 N1 C19 C5 -28.3(7) . . . . ?
Cu1 N1 C19 C5 158.1(4) . . . . ?
C21 N1 C19 C4 -155.6(5) . . . . ?
Cu1 N1 C19 C4 30.7(5) . . . . ?
Cu2 O15 C39 C38 156.1(3) . . . . ?
Er2 O15 C39 C38 21.0(6) . . . . ?
Cu2 O15 C39 C31 -23.8(6) . . . . ?
Er2 O15 C39 C31 -158.9(4) . . . . ?
O1 C20 C17 C15 -178.6(4) . . . . ?
C12 C20 C17 C15 2.1(7) . . . . ?
O1 C20 C17 O3 1.9(6) . . . . ?
C12 C20 C17 O3 -177.4(4) . . . . ?
O15 C39 C38 C23 178.3(5) . . . . ?
C31 C39 C38 C23 -1.8(8) . . . . ?
O15 C39 C38 O17 -2.3(7) . . . . ?
C31 C39 C38 O17 177.6(4) . . . . ?
C43 O17 C38 C23 1.6(7) . . . . ?
Er2 O17 C38 C23 164.9(4) . . . . ?
C43 O17 C38 C39 -177.8(4) . . . . ?
Er2 O17 C38 C39 -14.5(5) . . . . ?
O14 C44 C37 C30 -176.0(5) . . . . ?
C32 C44 C37 C30 0.0(7) . . . . ?
O14 C44 C37 C35 0.8(8) . . . . ?
C32 C44 C37 C35 176.7(4) . . . . ?
C25 N6 C35 C37 -174.3(4) . . . . ?
Cu2 N6 C35 C37 -1.1(7) . . . . ?
C44 C37 C35 N6 -1.1(8) . . . . ?
C30 C37 C35 N6 175.8(5) . . . . ?
O11 N3 O5 Er1 177.0(5) . . . . ?
O6 N3 O5 Er1 -4.1(5) . . . . ?
O1 Er1 O5 N3 -149.7(3) . . . . ?
O2 Er1 O5 N3 141.7(3) . . . . ?
O9 Er1 O5 N3 -112.8(4) . . . . ?
O7 Er1 O5 N3 -14.0(4) . . . . ?
O6 Er1 O5 N3 2.5(3) . . . . ?
O8 Er1 O5 N3 50.7(5) . . . . ?
O3 Er1 O5 N3 -82.9(3) . . . . ?
O4 Er1 O5 N3 78.9(3) . . . . ?
O10 Er1 O5 N3 174.7(3) . . . . ?
N4 Er1 O5 N3 8.8(5) . . . . ?
O24 N8 O18 Er2 -177.4(6) . . . . ?
O19 N8 O18 Er2 2.3(6) . . . . ?
O14 Er2 O18 N8 -147.0(4) . . . . ?
O15 Er2 O18 N8 144.2(4) . . . . ?
O22 Er2 O18 N8 121.7(4) . . . . ?
O19 Er2 O18 N8 -1.4(4) . . . . ?
O20 Er2 O18 N8 2.4(4) . . . . ?
O21 Er2 O18 N8 -68.9(5) . . . . ?
O17 Er2 O18 N8 78.9(4) . . . . ?
O16 Er2 O18 N8 -84.7(4) . . . . ?
N9 Er2 O18 N8 -26.1(5) . . . . ?
Cu2 Er2 O18 N8 178.0(4) . . . . ?
C30 C42 C34 C32 -0.3(9) . . . . ?
C3 C18 C16 C14 0.3(8) . . . . ?
Er2 O20 N9 O25 -178.2(4) . . . . ?
Er2 O20 N9 O21 3.6(5) . . . . ?
Er2 O21 N9 O25 178.4(4) . . . . ?
Er2 O21 N9 O20 -3.5(5) . . . . ?
O14 Er2 N9 O25 -158(8) . . . . ?
O15 Er2 N9 O25 -72(8) . . . . ?
O22 Er2 N9 O25 -70(8) . . . . ?
O19 Er2 N9 O25 73(8) . . . . ?
O20 Er2 N9 O25 28(7) . . . . ?
O18 Er2 N9 O25 92(7) . . . . ?
O21 Er2 N9 O25 -156(8) . . . . ?
O17 Er2 N9 O25 -5(8) . . . . ?
O16 Er2 N9 O25 151(8) . . . . ?
N8 Er2 N9 O25 80(8) . . . . ?
Cu2 Er2 N9 O25 -120(8) . . . . ?
O14 Er2 N9 O20 173.8(3) . . . . ?
O15 Er2 N9 O20 -99.7(4) . . . . ?
O22 Er2 N9 O20 -98.6(4) . . . . ?
O19 Er2 N9 O20 44.4(4) . . . . ?
O18 Er2 N9 O20 64.0(4) . . . . ?
O21 Er2 N9 O20 176.3(5) . . . . ?
O17 Er2 N9 O20 -33.3(3) . . . . ?
O16 Er2 N9 O20 123.1(3) . . . . ?
N8 Er2 N9 O20 51.5(4) . . . . ?
Cu2 Er2 N9 O20 -147.9(3) . . . . ?
O14 Er2 N9 O21 -2.5(4) . . . . ?
O15 Er2 N9 O21 84.0(4) . . . . ?
O22 Er2 N9 O21 85.1(4) . . . . ?
O19 Er2 N9 O21 -131.9(4) . . . . ?
O20 Er2 N9 O21 -176.3(5) . . . . ?
O18 Er2 N9 O21 -112.3(4) . . . . ?
O17 Er2 N9 O21 150.4(3) . . . . ?
O16 Er2 N9 O21 -53.2(3) . . . . ?
N8 Er2 N9 O21 -124.8(3) . . . . ?
Cu2 Er2 N9 O21 35.8(4) . . . . ?
C20 C17 C15 C9 1.1(8) . . . . ?
O3 C17 C15 C9 -179.4(5) . . . . ?
Er1 O7 N4 O12 172.0(5) . . . . ?
Er1 O7 N4 O8 -5.9(5) . . . . ?
O1 Er1 N4 O12 27(5) . . . . ?
O2 Er1 N4 O12 127(5) . . . . ?
O9 Er1 N4 O12 29(5) . . . . ?
O7 Er1 N4 O12 -66(5) . . . . ?
O6 Er1 N4 O12 -112(5) . . . . ?
O5 Er1 N4 O12 -117(4) . . . . ?
O8 Er1 N4 O12 120(5) . . . . ?
O3 Er1 N4 O12 -34(5) . . . . ?
O4 Er1 N4 O12 172(5) . . . . ?
O10 Er1 N4 O12 74(5) . . . . ?
N3 Er1 N4 O12 -112(5) . . . . ?
O1 Er1 N4 O8 -92.4(4) . . . . ?
O2 Er1 N4 O8 7.1(4) . . . . ?
O9 Er1 N4 O8 -90.7(4) . . . . ?
O7 Er1 N4 O8 173.8(5) . . . . ?
O6 Er1 N4 O8 128.6(4) . . . . ?
O5 Er1 N4 O8 123.6(4) . . . . ?
O3 Er1 N4 O8 -154.2(3) . . . . ?
O4 Er1 N4 O8 52.4(3) . . . . ?
O10 Er1 N4 O8 -46.2(3) . . . . ?
N3 Er1 N4 O8 127.8(3) . . . . ?
O1 Er1 N4 O7 93.8(4) . . . . ?
O2 Er1 N4 O7 -166.7(3) . . . . ?
O9 Er1 N4 O7 95.5(4) . . . . ?
O6 Er1 N4 O7 -45.2(4) . . . . ?
O5 Er1 N4 O7 -50.2(5) . . . . ?
O8 Er1 N4 O7 -173.8(5) . . . . ?
O3 Er1 N4 O7 32.0(3) . . . . ?
O4 Er1 N4 O7 -121.4(4) . . . . ?
O10 Er1 N4 O7 140.0(4) . . . . ?
N3 Er1 N4 O7 -46.0(4) . . . . ?
C18 C16 C14 O4 -178.6(5) . . . . ?
C18 C16 C14 C22 -2.0(8) . . . . ?
C2 O4 C14 C16 2.4(7) . . . . ?
Er1 O4 C14 C16 152.5(4) . . . . ?
C2 O4 C14 C22 -174.4(4) . . . . ?
Er1 O4 C14 C22 -24.4(5) . . . . ?
O2 C22 C14 C16 -179.1(5) . . . . ?
C11 C22 C14 C16 2.4(7) . . . . ?
O2 C22 C14 O4 -2.1(6) . . . . ?
C11 C22 C14 O4 179.5(4) . . . . ?
C40 N7 C33 C41 -12.7(7) . . . . ?
Cu2 N7 C33 C41 165.9(3) . . . . ?
C40 N7 C33 C25 -140.6(5) . . . . ?
Cu2 N7 C33 C25 38.0(4) . . . . ?
C27 C41 C33 N7 179.8(4) . . . . ?
C27 C41 C33 C25 -55.3(6) . . . . ?
O14 C44 C32 C34 176.1(5) . . . . ?
C37 C44 C32 C34 -0.2(7) . . . . ?
O14 C44 C32 O16 -5.3(6) . . . . ?
C37 C44 C32 O16 178.5(4) . . . . ?
C42 C34 C32 C44 0.3(8) . . . . ?
C42 C34 C32 O16 -178.1(5) . . . . ?
C29 O16 C32 C44 173.9(4) . . . . ?
Er2 O16 C32 C44 26.5(5) . . . . ?
C29 O16 C32 C34 -7.6(7) . . . . ?
Er2 O16 C32 C34 -155.0(4) . . . . ?
C4 N2 C13 C11 -177.5(4) . . . . ?
Cu1 N2 C13 C11 3.9(7) . . . . ?
O15 C39 C31 C28 -176.2(5) . . . . ?
C38 C39 C31 C28 3.9(7) . . . . ?
O15 C39 C31 C40 4.1(8) . . . . ?
C38 C39 C31 C40 -175.8(5) . . . . ?
N7 C40 C31 C28 -170.8(5) . . . . ?
N7 C40 C31 C39 8.9(8) . . . . ?
O12 N4 O8 Er1 -172.2(5) . . . . ?
O7 N4 O8 Er1 5.6(5) . . . . ?
O1 Er1 O8 N4 118.9(3) . . . . ?
O2 Er1 O8 N4 -174.2(3) . . . . ?
O9 Er1 O8 N4 78.9(4) . . . . ?
O7 Er1 O8 N4 -3.5(3) . . . . ?
O6 Er1 O8 N4 -53.2(4) . . . . ?
O5 Er1 O8 N4 -90.5(4) . . . . ?
O3 Er1 O8 N4 31.1(4) . . . . ?
O4 Er1 O8 N4 -121.3(4) . . . . ?
O10 Er1 O8 N4 129.6(4) . . . . ?
N3 Er1 O8 N4 -65.1(4) . . . . ?
C34 C42 C30 C37 0.2(9) . . . . ?
C44 C37 C30 C42 0.0(8) . . . . ?
C35 C37 C30 C42 -177.0(5) . . . . ?
O1 C20 C12 C10 177.3(5) . . . . ?
C17 C20 C12 C10 -3.5(7) . . . . ?
O1 C20 C12 C21 -9.5(7) . . . . ?
C17 C20 C12 C21 169.7(5) . . . . ?
N1 C21 C12 C20 1.8(8) . . . . ?
N1 C21 C12 C10 175.0(5) . . . . ?
O2 C22 C11 C3 -179.3(5) . . . . ?
C14 C22 C11 C3 -1.0(7) . . . . ?
O2 C22 C11 C13 1.7(8) . . . . ?
C14 C22 C11 C13 179.9(4) . . . . ?
N2 C13 C11 C3 -174.1(5) . . . . ?
N2 C13 C11 C22 4.9(8) . . . . ?
C20 C12 C10 C9 1.9(8) . . . . ?
C21 C12 C10 C9 -171.7(5) . . . . ?
C12 C10 C9 C15 1.3(9) . . . . ?
C17 C15 C9 C10 -2.8(9) . . . . ?
C39 C31 C28 C24 -3.5(8) . . . . ?
C40 C31 C28 C24 176.2(5) . . . . ?
O14 Er2 O22 N10 9.7(5) . . . . ?
O15 Er2 O22 N10 74.7(5) . . . . ?
O19 Er2 O22 N10 -167.9(5) . . . . ?
O20 Er2 O22 N10 -131.6(5) . . . . ?
O18 Er2 O22 N10 97.1(6) . . . . ?
O21 Er2 O22 N10 -76.0(5) . . . . ?
O17 Er2 O22 N10 141.9(5) . . . . ?
O16 Er2 O22 N10 -49.4(5) . . . . ?
N9 Er2 O22 N10 -104.7(5) . . . . ?
N8 Er2 O22 N10 151.7(5) . . . . ?
Cu2 Er2 O22 N10 38.2(5) . . . . ?
O1 Er1 O9 N5 -76.1(4) . . . . ?
O2 Er1 O9 N5 -18.0(4) . . . . ?
O7 Er1 O9 N5 132.2(4) . . . . ?
O6 Er1 O9 N5 165.8(4) . . . . ?
O5 Er1 O9 N5 -112.4(4) . . . . ?
O8 Er1 O9 N5 77.1(4) . . . . ?
O3 Er1 O9 N5 -143.3(4) . . . . ?
O4 Er1 O9 N5 51.7(4) . . . . ?
O10 Er1 O9 N5 -2.7(4) . . . . ?
N3 Er1 O9 N5 -157.3(4) . . . . ?
N4 Er1 O9 N5 104.9(4) . . . . ?
Er1 O9 N5 O10 5.1(7) . . . . ?
Er1 O9 N5 O13 -173.1(5) . . . . ?
Er2 O22 N10 O26 155.7(5) . . . . ?
Er2 O22 N10 O23 -25.5(9) . . . . ?
C15 C17 O3 C1 -4.8(7) . . . . ?
C20 C17 O3 C1 174.7(4) . . . . ?
C15 C17 O3 Er1 -165.0(4) . . . . ?
C20 C17 O3 Er1 14.5(5) . . . . ?
O1 Er1 O3 C17 -17.6(3) . . . . ?
O2 Er1 O3 C17 -34.2(3) . . . . ?
O9 Er1 O3 C17 65.9(3) . . . . ?
O7 Er1 O3 C17 140.4(3) . . . . ?
O6 Er1 O3 C17 -149.1(3) . . . . ?
O5 Er1 O3 C17 -95.2(3) . . . . ?
O8 Er1 O3 C17 113.3(3) . . . . ?
O4 Er1 O3 C17 -139.7(3) . . . . ?
O10 Er1 O3 C17 36.5(3) . . . . ?
N3 Er1 O3 C17 -122.4(3) . . . . ?
N4 Er1 O3 C17 126.7(3) . . . . ?
O1 Er1 O3 C1 -176.6(4) . . . . ?
O2 Er1 O3 C1 166.8(3) . . . . ?
O9 Er1 O3 C1 -93.0(4) . . . . ?
O7 Er1 O3 C1 -18.6(4) . . . . ?
O6 Er1 O3 C1 51.9(4) . . . . ?
O5 Er1 O3 C1 105.8(4) . . . . ?
O8 Er1 O3 C1 -45.6(4) . . . . ?
O4 Er1 O3 C1 61.3(5) . . . . ?
O10 Er1 O3 C1 -122.5(4) . . . . ?
N3 Er1 O3 C1 78.6(4) . . . . ?
N4 Er1 O3 C1 -32.3(4) . . . . ?
C33 C41 C27 C26 56.6(6) . . . . ?
C5 C8 C7 C6 -50.8(7) . . . . ?
C41 C27 C26 C36 -58.7(6) . . . . ?
C25 C36 C26 C27 56.2(6) . . . . ?
C8 C7 C6 C4 52.9(6) . . . . ?
C35 N6 C25 C36 -25.2(6) . . . . ?
Cu2 N6 C25 C36 160.7(4) . . . . ?
C35 N6 C25 C33 -150.9(4) . . . . ?
Cu2 N6 C25 C33 34.9(4) . . . . ?
C26 C36 C25 N6 -176.4(4) . . . . ?
C26 C36 C25 C33 -53.4(6) . . . . ?
N7 C33 C25 N6 -46.9(5) . . . . ?
C41 C33 C25 N6 -176.8(4) . . . . ?
N7 C33 C25 C36 -175.0(4) . . . . ?
C41 C33 C25 C36 55.1(6) . . . . ?
N1 C19 C5 C8 178.6(4) . . . . ?
C4 C19 C5 C8 -56.2(6) . . . . ?
C7 C8 C5 C19 51.1(6) . . . . ?
C13 N2 C4 C19 -146.0(5) . . . . ?
Cu1 N2 C4 C19 32.7(5) . . . . ?
C13 N2 C4 C6 -20.7(7) . . . . ?
Cu1 N2 C4 C6 158.0(4) . . . . ?
N1 C19 C4 N2 -40.9(5) . . . . ?
C5 C19 C4 N2 -169.9(4) . . . . ?
N1 C19 C4 C6 -170.4(4) . . . . ?
C5 C19 C4 C6 60.5(6) . . . . ?
C7 C6 C4 N2 178.6(4) . . . . ?
C7 C6 C4 C19 -56.8(6) . . . . ?
C16 C18 C3 C11 1.1(8) . . . . ?
C22 C11 C3 C18 -0.7(8) . . . . ?
C13 C11 C3 C18 178.4(5) . . . . ?
O13 N5 O10 Er1 173.9(6) . . . . ?
O9 N5 O10 Er1 -4.2(5) . . . . ?
O1 Er1 O10 N5 93.6(4) . . . . ?
O2 Er1 O10 N5 166.8(4) . . . . ?
O9 Er1 O10 N5 2.8(4) . . . . ?
O7 Er1 O10 N5 -41.7(4) . . . . ?
O6 Er1 O10 N5 -97.1(12) . . . . ?
O5 Er1 O10 N5 130.4(4) . . . . ?
O8 Er1 O10 N5 -78.6(4) . . . . ?
O3 Er1 O10 N5 42.0(4) . . . . ?
O4 Er1 O10 N5 -139.7(4) . . . . ?
N3 Er1 O10 N5 137.1(4) . . . . ?
N4 Er1 O10 N5 -58.8(4) . . . . ?
C31 C28 C24 C23 0.9(9) . . . . ?
C39 C38 C23 C24 -0.8(8) . . . . ?
O17 C38 C23 C24 179.8(5) . . . . ?
C28 C24 C23 C38 1.3(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.58
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1046384'
_audit_update_record             
;
2015-04-21 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H24 Cu N5 O13 Yb'
_chemical_formula_weight         803.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   11.2822(8)
_cell_length_b                   15.1434(11)
_cell_length_c                   15.8487(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.4750(10)
_cell_angle_gamma                90.00
_cell_volume                     2621.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1576
_exptl_absorpt_coefficient_mu    4.435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3496
_exptl_absorpt_correction_T_max  0.4708
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15112
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.77
_diffrn_reflns_theta_max         27.48
_reflns_number_total             9867
_reflns_number_gt                9348
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0222P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(7)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         9867
_refine_ls_number_parameters     757
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0584
_refine_ls_wR_factor_gt          0.0578
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.990
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.346376(17) 0.647779(13) -0.016367(12) 0.02788(6) Uani 1 1 d . . .
Cu1 Cu 0.31614(5) 0.75855(5) 0.15326(4) 0.02836(15) Uani 1 1 d . . .
O1 O 0.3393(3) 0.6387(3) 0.1244(2) 0.0286(8) Uani 1 1 d . . .
O3 O 0.3933(3) 0.5007(3) 0.0518(2) 0.0327(9) Uani 1 1 d . . .
O6 O 0.2216(4) 0.5545(5) -0.1216(3) 0.0482(12) Uani 1 1 d . . .
O4 O 0.2258(3) 0.7544(3) -0.1334(3) 0.0340(10) Uani 1 1 d . . .
O2 O 0.2573(3) 0.7673(3) 0.0298(2) 0.0328(9) Uani 1 1 d . . .
O5 O 0.1466(3) 0.5903(3) -0.0154(3) 0.0409(10) Uani 1 1 d . . .
N1 N 0.3799(3) 0.7419(3) 0.2763(3) 0.0248(9) Uani 1 1 d . . .
O7 O 0.4603(4) 0.5846(4) -0.1083(3) 0.0508(13) Uani 1 1 d . . .
N4 N 0.5105(4) 0.6530(5) -0.1272(3) 0.0457(12) Uani 1 1 d . . .
O8 O 0.4747(4) 0.7245(4) -0.0993(3) 0.0539(13) Uani 1 1 d . . .
O9 O 0.5551(3) 0.6449(4) 0.0618(3) 0.0560(12) Uani 1 1 d . . .
C14 C 0.2433(4) 0.8454(4) -0.0124(3) 0.0257(11) Uani 1 1 d . . .
N2 N 0.2873(3) 0.8796(3) 0.1779(2) 0.0265(9) Uani 1 1 d . . .
N3 N 0.1333(4) 0.5457(4) -0.0849(3) 0.0387(12) Uani 1 1 d . . .
C13 C 0.4769(5) 0.4283(5) 0.1941(4) 0.0376(14) Uani 1 1 d . . .
H13A H 0.4961 0.3768 0.1685 0.045 Uiso 1 1 calc R . .
C12 C 0.3947(4) 0.5773(4) 0.1792(3) 0.0255(12) Uani 1 1 d . . .
N5 N 0.5881(4) 0.7193(5) 0.0986(4) 0.0528(16) Uani 1 1 d . . .
O11 O 0.0457(4) 0.4998(4) -0.1136(3) 0.0672(15) Uani 1 1 d . . .
C11 C 0.4153(4) 0.6702(4) 0.3146(3) 0.0295(14) Uani 1 1 d . . .
H11A H 0.4367 0.6704 0.3752 0.035 Uiso 1 1 calc R . .
C10 C 0.4252(4) 0.5864(4) 0.2706(3) 0.0291(13) Uani 1 1 d . . .
C9 C 0.4282(5) 0.4253(4) 0.0075(4) 0.0383(14) Uani 1 1 d . . .
H9A H 0.4416 0.3753 0.0459 0.057 Uiso 1 1 calc R . .
H9B H 0.5022 0.4386 -0.0095 0.057 Uiso 1 1 calc R . .
H9C H 0.3641 0.4121 -0.0433 0.057 Uiso 1 1 calc R . .
C8 C 0.5015(5) 0.4358(5) 0.2842(4) 0.0462(16) Uani 1 1 d . . .
H8A H 0.5342 0.3882 0.3195 0.055 Uiso 1 1 calc R . .
C7A C 0.4236(4) 0.4988(4) 0.1433(3) 0.0247(11) Uani 1 1 d . . .
O12 O 0.5883(4) 0.6506(6) -0.1661(4) 0.0872(18) Uani 1 1 d . . .
C6 C 0.2248(4) 0.8397(4) -0.1036(3) 0.0268(12) Uani 1 1 d . . .
O13 O 0.6960(4) 0.7322(5) 0.1308(4) 0.090(2) Uani 1 1 d . . .
C5 C 0.2295(5) 1.0039(4) -0.0258(4) 0.0390(14) Uani 1 1 d . . .
H5A H 0.2310 1.0593 -0.0002 0.047 Uiso 1 1 calc R . .
C4 C 0.2440(4) 0.9279(4) 0.0271(3) 0.0303(12) Uani 1 1 d . . .
C3 C 0.4771(5) 0.5146(5) 0.3212(4) 0.0438(16) Uani 1 1 d . . .
H3A H 0.4959 0.5195 0.3816 0.053 Uiso 1 1 calc R . .
C2 C 0.2205(6) 0.7430(5) -0.2236(4) 0.0488(17) Uani 1 1 d . . .
H2A H 0.1716 0.7891 -0.2566 0.073 Uiso 1 1 calc R . .
H2B H 0.1847 0.6867 -0.2428 0.073 Uiso 1 1 calc R . .
H2C H 0.3018 0.7456 -0.2320 0.073 Uiso 1 1 calc R . .
C1 C 0.2627(4) 0.9401(4) 0.1211(3) 0.0322(11) Uani 1 1 d . . .
H1A H 0.2559 0.9973 0.1408 0.039 Uiso 1 1 calc R . .
O10 O 0.5099(5) 0.7740(4) 0.0961(6) 0.116(3) Uani 1 1 d . . .
C22 C 0.2131(5) 0.9976(5) -0.1146(4) 0.0436(16) Uani 1 1 d . . .
H22 H 0.2033 1.0486 -0.1484 0.052 Uiso 1 1 calc R . .
C21 C 0.4005(5) 0.8263(4) 0.4175(3) 0.0366(14) Uani 1 1 d . . .
H21A H 0.4669 0.7882 0.4473 0.044 Uiso 1 1 calc R . .
H21B H 0.3245 0.8024 0.4259 0.044 Uiso 1 1 calc R . .
C20 C 0.3252(5) 0.9856(4) 0.3080(4) 0.0392(14) Uani 1 1 d . . .
H20A H 0.4025 1.0055 0.2985 0.047 Uiso 1 1 calc R . .
H20B H 0.2616 1.0256 0.2777 0.047 Uiso 1 1 calc R . .
C19 C 0.2977(4) 0.8924(3) 0.2718(3) 0.0287(11) Uani 1 1 d . . .
H19A H 0.2196 0.8744 0.2829 0.034 Uiso 1 1 calc R . .
C18 C 0.2111(5) 0.9158(5) -0.1537(4) 0.0348(14) Uani 1 1 d . . .
H18A H 0.2005 0.9118 -0.2137 0.042 Uiso 1 1 calc R . .
C17 C 0.3956(4) 0.8289(3) 0.3220(3) 0.0270(11) Uani 1 1 d . . .
H17A H 0.4745 0.8525 0.3171 0.032 Uiso 1 1 calc R . .
C16 C 0.4203(6) 0.9193(4) 0.4559(3) 0.0457(15) Uani 1 1 d . . .
H16A H 0.4119 0.9177 0.5153 0.055 Uiso 1 1 calc R . .
H16B H 0.5033 0.9378 0.4578 0.055 Uiso 1 1 calc R . .
C15 C 0.3317(5) 0.9869(5) 0.4048(3) 0.0448(14) Uani 1 1 d . . .
H15A H 0.2507 0.9756 0.4131 0.054 Uiso 1 1 calc R . .
H15B H 0.3566 1.0453 0.4276 0.054 Uiso 1 1 calc R . .
C30 C 0.0044(5) 0.7626(5) 0.2137(4) 0.0464(17) Uani 1 1 d . . .
H30A H -0.0339 0.8082 0.1778 0.056 Uiso 1 1 calc R . .
C29 C 0.1886(4) 0.2588(4) 0.3814(3) 0.0311(11) Uani 1 1 d . . .
H29A H 0.1788 0.2008 0.3615 0.037 Uiso 1 1 calc R . .
C28 C 0.2774(4) 0.3635(4) 0.6064(4) 0.0303(13) Uani 1 1 d . . .
C27 C 0.1669(4) 0.3805(4) 0.1829(3) 0.0285(11) Uani 1 1 d . . .
H27A H 0.2559 0.3728 0.1951 0.034 Uiso 1 1 calc R . .
C26 C 0.0881(4) 0.7051(4) 0.3555(4) 0.0296(12) Uani 1 1 d . . .
O26 O -0.1977(4) 0.4816(5) 0.3905(5) 0.100(3) Uani 1 1 d . . .
C25 C 0.0344(5) 0.6878(5) 0.1766(4) 0.0425(15) Uani 1 1 d . . .
H25A H 0.0180 0.6836 0.1162 0.051 Uiso 1 1 calc R . .
C24 C 0.1184(4) 0.3049(3) 0.2290(3) 0.0274(10) Uani 1 1 d . . .
H24A H 0.0292 0.3113 0.2159 0.033 Uiso 1 1 calc R . .
C23 C 0.3146(6) 0.4647(5) 0.7282(3) 0.0504(17) Uani 1 1 d . . .
H23A H 0.3617 0.4170 0.7598 0.076 Uiso 1 1 calc R . .
H23B H 0.2368 0.4678 0.7423 0.076 Uiso 1 1 calc R . .
H23C H 0.3579 0.5192 0.7438 0.076 Uiso 1 1 calc R . .
O15 O 0.1780(3) 0.5668(3) 0.3760(2) 0.0306(8) Uani 1 1 d . . .
C42 C 0.1182(5) 0.3758(5) 0.0842(4) 0.0386(14) Uani 1 1 d . . .
H42A H 0.1552 0.4220 0.0569 0.046 Uiso 1 1 calc R . .
H42B H 0.0303 0.3846 0.0686 0.046 Uiso 1 1 calc R . .
C41 C 0.1446(5) 0.2159(4) 0.1964(4) 0.0353(13) Uani 1 1 d . . .
H41A H 0.1060 0.1704 0.2234 0.042 Uiso 1 1 calc R . .
H41B H 0.2322 0.2053 0.2118 0.042 Uiso 1 1 calc R . .
C40 C 0.2701(5) 0.2073(5) 0.6187(4) 0.0424(15) Uani 1 1 d . . .
H40A H 0.2782 0.1570 0.6534 0.051 Uiso 1 1 calc R . .
C44 C 0.1491(6) 0.2850(5) 0.0523(4) 0.0473(15) Uani 1 1 d . . .
H44A H 0.1161 0.2807 -0.0102 0.057 Uiso 1 1 calc R . .
H44B H 0.2373 0.2781 0.0646 0.057 Uiso 1 1 calc R . .
C43 C 0.0955(5) 0.2119(4) 0.0976(4) 0.0468(15) Uani 1 1 d . . .
H43A H 0.1154 0.1550 0.0766 0.056 Uiso 1 1 calc R . .
H43B H 0.0070 0.2175 0.0829 0.056 Uiso 1 1 calc R . .
O23 O -0.0343(4) 0.4291(4) 0.3675(4) 0.0675(15) Uani 1 1 d . . .
Yb2 Yb 0.171933(17) 0.561690(13) 0.518038(13) 0.02841(6) Uani 1 1 d . . .
Cu2 Cu 0.17568(6) 0.44453(5) 0.34852(4) 0.02981(16) Uani 1 1 d . . .
O19 O 0.2991(4) 0.6571(5) 0.6182(3) 0.0510(12) Uani 1 1 d . . .
O14 O 0.2289(3) 0.4325(3) 0.4712(2) 0.0296(8) Uani 1 1 d . . .
O16 O 0.2955(3) 0.4495(3) 0.6345(3) 0.0344(10) Uani 1 1 d . . .
O20 O 0.0624(4) 0.6176(4) 0.6142(3) 0.0509(13) Uani 1 1 d . . .
O17 O 0.1190(3) 0.7057(3) 0.4462(2) 0.0329(9) Uani 1 1 d . . .
O22 O -0.0321(3) 0.5525(4) 0.4411(3) 0.0493(12) Uani 1 1 d . . .
N7 N 0.1459(3) 0.4620(3) 0.2258(3) 0.0288(10) Uani 1 1 d . . .
O18 O 0.3798(3) 0.6033(3) 0.5204(3) 0.0432(10) Uani 1 1 d . . .
O21 O 0.0525(4) 0.4767(4) 0.6008(3) 0.0534(13) Uani 1 1 d . . .
N9 N 0.0187(4) 0.5447(4) 0.6336(3) 0.0413(14) Uani 1 1 d . . .
N6 N 0.1671(3) 0.3206(3) 0.3245(3) 0.0274(9) Uani 1 1 d . . .
C39 C 0.0290(5) 0.7735(4) 0.3037(4) 0.0381(14) Uani 1 1 d . . .
H39A H 0.0065 0.8247 0.3281 0.046 Uiso 1 1 calc R . .
N8 N 0.3917(4) 0.6541(5) 0.5848(3) 0.0461(12) Uani 1 1 d . . .
C38 C 0.0858(6) 0.7836(5) 0.4878(4) 0.0454(16) Uani 1 1 d . . .
H38A H 0.0691 0.8313 0.4466 0.068 Uiso 1 1 calc R . .
H38B H 0.1521 0.7997 0.5362 0.068 Uiso 1 1 calc R . .
H38C H 0.0142 0.7714 0.5081 0.068 Uiso 1 1 calc R . .
C37 C 0.2446(4) 0.3566(4) 0.5156(3) 0.0262(11) Uani 1 1 d . . .
C36 C 0.1197(4) 0.6274(4) 0.3199(3) 0.0254(12) Uani 1 1 d . . .
C35 C 0.1112(4) 0.5358(4) 0.1867(4) 0.0329(14) Uani 1 1 d . . .
H35A H 0.0989 0.5369 0.1265 0.039 Uiso 1 1 calc R . .
N10 N -0.0893(4) 0.4883(4) 0.4002(3) 0.0412(13) Uani 1 1 d . . .
C34 C 0.0900(4) 0.6169(4) 0.2287(4) 0.0313(13) Uani 1 1 d . . .
O25 O -0.0505(4) 0.5426(4) 0.6807(3) 0.0681(16) Uani 1 1 d . . .
C33 C 0.2886(5) 0.2890(5) 0.6580(4) 0.0375(15) Uani 1 1 d . . .
H33A H 0.3083 0.2940 0.7184 0.045 Uiso 1 1 calc R . .
C32 C 0.2274(4) 0.2732(4) 0.4750(3) 0.0283(11) Uani 1 1 d . . .
C31 C 0.2401(5) 0.1981(4) 0.5300(4) 0.0368(13) Uani 1 1 d . . .
H31A H 0.2278 0.1420 0.5055 0.044 Uiso 1 1 calc R . .
O24 O 0.4829(4) 0.6963(4) 0.6130(4) 0.0781(19) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O1 2.256(3) . ?
Yb1 O2 2.278(4) . ?
Yb1 O6 2.363(5) . ?
Yb1 O9 2.371(4) . ?
Yb1 O7 2.373(5) . ?
Yb1 O5 2.419(4) . ?
Yb1 O8 2.474(5) . ?
Yb1 O3 2.475(4) . ?
Yb1 O4 2.576(4) . ?
Yb1 N3 2.836(5) . ?
Yb1 N4 2.854(5) . ?
Yb1 O10 2.931(8) . ?
Cu1 O1 1.906(4) . ?
Cu1 O2 1.908(4) . ?
Cu1 N1 1.919(4) . ?
Cu1 N2 1.919(4) . ?
O1 C12 1.318(6) . ?
O3 C7A 1.404(6) . ?
O3 C9 1.445(7) . ?
O6 N3 1.280(6) . ?
O4 C6 1.376(7) . ?
O4 C2 1.426(7) . ?
O2 C14 1.348(7) . ?
O5 N3 1.268(6) . ?
N1 C11 1.261(7) . ?
N1 C17 1.493(7) . ?
O7 N4 1.252(8) . ?
N4 O12 1.192(6) . ?
N4 O8 1.273(9) . ?
O9 N5 1.280(9) . ?
C14 C4 1.397(8) . ?
C14 C6 1.411(7) . ?
N2 C1 1.267(7) . ?
N2 C19 1.475(6) . ?
N3 O11 1.201(6) . ?
C13 C7A 1.381(8) . ?
C13 C8 1.390(9) . ?
C13 H13A 0.9300 . ?
C12 C7A 1.392(8) . ?
C12 C10 1.410(7) . ?
N5 O10 1.203(8) . ?
N5 O13 1.213(6) . ?
C11 C10 1.464(8) . ?
C11 H11A 0.9300 . ?
C10 C3 1.390(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 C3 1.387(10) . ?
C8 H8A 0.9300 . ?
C6 C18 1.386(8) . ?
C5 C22 1.376(9) . ?
C5 C4 1.408(8) . ?
C5 H5A 0.9300 . ?
C4 C1 1.463(7) . ?
C3 H3A 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1A 0.9300 . ?
C22 C18 1.384(9) . ?
C22 H22 0.9300 . ?
C21 C17 1.502(7) . ?
C21 C16 1.527(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C20 C15 1.517(8) . ?
C20 C19 1.526(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C19 C17 1.528(7) . ?
C19 H19A 0.9800 . ?
C18 H18A 0.9300 . ?
C17 H17A 0.9800 . ?
C16 C15 1.517(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C30 C25 1.357(10) . ?
C30 C39 1.394(9) . ?
C30 H30A 0.9300 . ?
C29 N6 1.280(7) . ?
C29 C32 1.455(7) . ?
C29 H29A 0.9300 . ?
C28 O16 1.375(7) . ?
C28 C33 1.380(9) . ?
C28 C37 1.397(7) . ?
C27 N7 1.458(7) . ?
C27 C42 1.523(7) . ?
C27 C24 1.531(7) . ?
C27 H27A 0.9800 . ?
C26 C39 1.384(8) . ?
C26 C36 1.389(8) . ?
C26 O17 1.391(7) . ?
O26 N10 1.198(6) . ?
C25 C34 1.404(8) . ?
C25 H25A 0.9300 . ?
C24 N6 1.495(6) . ?
C24 C41 1.499(8) . ?
C24 H24A 0.9800 . ?
C23 O16 1.463(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
O15 C36 1.331(6) . ?
O15 Cu2 1.901(5) . ?
O15 Yb2 2.271(3) . ?
C42 C44 1.535(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C41 C43 1.526(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C40 C31 1.369(9) . ?
C40 C33 1.378(10) . ?
C40 H40A 0.9300 . ?
C44 C43 1.524(9) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
O23 N10 1.271(8) . ?
Yb2 O14 2.243(4) . ?
Yb2 O22 2.325(3) . ?
Yb2 O20 2.346(4) . ?
Yb2 O19 2.351(5) . ?
Yb2 O18 2.419(4) . ?
Yb2 O17 2.463(4) . ?
Yb2 O21 2.465(5) . ?
Yb2 O16 2.637(4) . ?
Yb2 N8 2.813(5) . ?
Yb2 N9 2.827(5) . ?
Yb2 C36 3.205(5) . ?
Cu2 O14 1.895(4) . ?
Cu2 N7 1.907(4) . ?
Cu2 N6 1.913(5) . ?
O19 N8 1.284(6) . ?
O14 C37 1.335(7) . ?
O20 N9 1.277(8) . ?
O17 C38 1.446(7) . ?
O22 N10 1.254(7) . ?
N7 C35 1.290(7) . ?
O18 N8 1.259(7) . ?
O21 N9 1.254(8) . ?
N9 O25 1.208(6) . ?
C39 H39A 0.9300 . ?
N8 O24 1.198(6) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C37 C32 1.409(8) . ?
C36 C34 1.409(7) . ?
C35 C34 1.444(8) . ?
C35 H35A 0.9300 . ?
C33 H33A 0.9300 . ?
C32 C31 1.418(8) . ?
C31 H31A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 O2 66.64(14) . . ?
O1 Yb1 O6 119.92(16) . . ?
O2 Yb1 O6 117.94(15) . . ?
O1 Yb1 O9 76.04(13) . . ?
O2 Yb1 O9 107.89(18) . . ?
O6 Yb1 O9 134.1(2) . . ?
O1 Yb1 O7 137.84(16) . . ?
O2 Yb1 O7 150.24(17) . . ?
O6 Yb1 O7 69.16(15) . . ?
O9 Yb1 O7 72.16(17) . . ?
O1 Yb1 O5 73.05(13) . . ?
O2 Yb1 O5 78.30(14) . . ?
O6 Yb1 O5 52.96(14) . . ?
O9 Yb1 O5 142.68(16) . . ?
O7 Yb1 O5 120.48(15) . . ?
O1 Yb1 O8 136.38(16) . . ?
O2 Yb1 O8 99.29(17) . . ?
O6 Yb1 O8 103.32(18) . . ?
O9 Yb1 O8 69.48(17) . . ?
O7 Yb1 O8 52.00(16) . . ?
O5 Yb1 O8 147.31(15) . . ?
O1 Yb1 O3 64.53(14) . . ?
O2 Yb1 O3 129.67(14) . . ?
O6 Yb1 O3 78.15(17) . . ?
O9 Yb1 O3 71.30(17) . . ?
O7 Yb1 O3 79.37(16) . . ?
O5 Yb1 O3 76.79(13) . . ?
O8 Yb1 O3 124.39(15) . . ?
O1 Yb1 O4 127.39(13) . . ?
O2 Yb1 O4 62.43(13) . . ?
O6 Yb1 O4 75.67(16) . . ?
O9 Yb1 O4 131.62(17) . . ?
O7 Yb1 O4 94.60(16) . . ?
O5 Yb1 O4 84.54(13) . . ?
O8 Yb1 O4 66.24(14) . . ?
O3 Yb1 O4 153.56(13) . . ?
O1 Yb1 N3 96.26(14) . . ?
O2 Yb1 N3 98.98(14) . . ?
O6 Yb1 N3 26.55(14) . . ?
O9 Yb1 N3 145.7(2) . . ?
O7 Yb1 N3 94.73(15) . . ?
O5 Yb1 N3 26.43(13) . . ?
O8 Yb1 N3 127.23(16) . . ?
O3 Yb1 N3 75.21(13) . . ?
O4 Yb1 N3 79.73(14) . . ?
O1 Yb1 N4 143.04(11) . . ?
O2 Yb1 N4 125.6(2) . . ?
O6 Yb1 N4 86.91(16) . . ?
O9 Yb1 N4 67.03(14) . . ?
O7 Yb1 N4 25.7(2) . . ?
O5 Yb1 N4 139.67(15) . . ?
O8 Yb1 N4 26.43(19) . . ?
O3 Yb1 N4 101.12(18) . . ?
O4 Yb1 N4 81.17(16) . . ?
N3 Yb1 N4 113.43(15) . . ?
O1 Yb1 O10 67.12(17) . . ?
O2 Yb1 O10 63.13(13) . . ?
O6 Yb1 O10 172.9(2) . . ?
O9 Yb1 O10 45.75(19) . . ?
O7 Yb1 O10 106.33(16) . . ?
O5 Yb1 O10 132.59(16) . . ?
O8 Yb1 O10 69.75(18) . . ?
O3 Yb1 O10 106.74(16) . . ?
O4 Yb1 O10 99.67(17) . . ?
N3 Yb1 O10 158.89(16) . . ?
N4 Yb1 O10 87.11(18) . . ?
O1 Cu1 O2 81.55(16) . . ?
O1 Cu1 N1 94.59(17) . . ?
O2 Cu1 N1 176.04(19) . . ?
O1 Cu1 N2 177.57(14) . . ?
O2 Cu1 N2 96.30(17) . . ?
N1 Cu1 N2 87.58(18) . . ?
O1 Cu1 Yb1 42.49(10) . . ?
O2 Cu1 Yb1 43.16(12) . . ?
N1 Cu1 Yb1 132.92(14) . . ?
N2 Cu1 Yb1 135.90(12) . . ?
C12 O1 Cu1 125.7(3) . . ?
C12 O1 Yb1 124.5(3) . . ?
Cu1 O1 Yb1 102.72(18) . . ?
C7A O3 C9 117.4(4) . . ?
C7A O3 Yb1 116.1(3) . . ?
C9 O3 Yb1 123.6(3) . . ?
N3 O6 Yb1 97.8(3) . . ?
C6 O4 C2 117.1(5) . . ?
C6 O4 Yb1 112.9(3) . . ?
C2 O4 Yb1 121.9(4) . . ?
C14 O2 Cu1 122.4(3) . . ?
C14 O2 Yb1 123.0(3) . . ?
Cu1 O2 Yb1 101.88(16) . . ?
N3 O5 Yb1 95.4(3) . . ?
C11 N1 C17 122.9(4) . . ?
C11 N1 Cu1 126.6(4) . . ?
C17 N1 Cu1 110.2(3) . . ?
N4 O7 Yb1 99.2(4) . . ?
O12 N4 O7 122.3(8) . . ?
O12 N4 O8 122.9(8) . . ?
O7 N4 O8 114.8(4) . . ?
O12 N4 Yb1 172.6(5) . . ?
O7 N4 Yb1 55.1(3) . . ?
O8 N4 Yb1 59.9(3) . . ?
N4 O8 Yb1 93.7(4) . . ?
N5 O9 Yb1 111.1(4) . . ?
O2 C14 C4 125.2(5) . . ?
O2 C14 C6 115.0(5) . . ?
C4 C14 C6 119.8(5) . . ?
C1 N2 C19 124.8(4) . . ?
C1 N2 Cu1 124.4(4) . . ?
C19 N2 Cu1 110.9(3) . . ?
O11 N3 O5 123.1(5) . . ?
O11 N3 O6 123.2(5) . . ?
O5 N3 O6 113.7(5) . . ?
O11 N3 Yb1 177.6(5) . . ?
O5 N3 Yb1 58.1(3) . . ?
O6 N3 Yb1 55.6(3) . . ?
C7A C13 C8 118.8(6) . . ?
C7A C13 H13A 120.6 . . ?
C8 C13 H13A 120.6 . . ?
O1 C12 C7A 117.0(4) . . ?
O1 C12 C10 124.2(5) . . ?
C7A C12 C10 118.8(5) . . ?
O1 C12 Yb1 35.6(2) . . ?
C7A C12 Yb1 83.6(3) . . ?
C10 C12 Yb1 154.6(4) . . ?
O10 N5 O13 123.6(8) . . ?
O10 N5 O9 117.6(6) . . ?
O13 N5 O9 118.7(6) . . ?
O10 N5 Yb1 71.9(4) . . ?
O13 N5 Yb1 162.7(5) . . ?
O9 N5 Yb1 46.0(3) . . ?
N1 C11 C10 124.7(5) . . ?
N1 C11 H11A 117.6 . . ?
C10 C11 H11A 117.6 . . ?
C3 C10 C12 118.4(5) . . ?
C3 C10 C11 118.3(5) . . ?
C12 C10 C11 123.1(5) . . ?
O3 C9 H9A 109.5 . . ?
O3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C8 C13 119.6(6) . . ?
C3 C8 H8A 120.2 . . ?
C13 C8 H8A 120.2 . . ?
C13 C7A C12 122.3(5) . . ?
C13 C7A O3 125.2(5) . . ?
C12 C7A O3 112.6(4) . . ?
O4 C6 C18 126.4(5) . . ?
O4 C6 C14 113.4(5) . . ?
C18 C6 C14 120.2(6) . . ?
C22 C5 C4 121.2(6) . . ?
C22 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C14 C4 C5 118.5(5) . . ?
C14 C4 C1 123.5(5) . . ?
C5 C4 C1 117.9(5) . . ?
C8 C3 C10 121.9(6) . . ?
C8 C3 H3A 119.0 . . ?
C10 C3 H3A 119.0 . . ?
O4 C2 H2A 109.5 . . ?
O4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C1 C4 125.7(5) . . ?
N2 C1 H1A 117.2 . . ?
C4 C1 H1A 117.2 . . ?
N5 O10 Yb1 85.2(5) . . ?
C5 C22 C18 120.2(6) . . ?
C5 C22 H22 119.9 . . ?
C18 C22 H22 119.9 . . ?
C17 C21 C16 110.0(5) . . ?
C17 C21 H21A 109.7 . . ?
C16 C21 H21A 109.7 . . ?
C17 C21 H21B 109.7 . . ?
C16 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C15 C20 C19 110.3(5) . . ?
C15 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C15 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
N2 C19 C20 117.3(4) . . ?
N2 C19 C17 107.9(4) . . ?
C20 C19 C17 109.4(4) . . ?
N2 C19 H19A 107.2 . . ?
C20 C19 H19A 107.2 . . ?
C17 C19 H19A 107.2 . . ?
C22 C18 C6 120.1(5) . . ?
C22 C18 H18A 120.0 . . ?
C6 C18 H18A 120.0 . . ?
N1 C17 C21 115.8(4) . . ?
N1 C17 C19 108.7(4) . . ?
C21 C17 C19 112.4(4) . . ?
N1 C17 H17A 106.4 . . ?
C21 C17 H17A 106.4 . . ?
C19 C17 H17A 106.4 . . ?
C15 C16 C21 113.5(4) . . ?
C15 C16 H16A 108.9 . . ?
C21 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C21 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C20 C15 C16 112.9(5) . . ?
C20 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C20 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C25 C30 C39 122.4(6) . . ?
C25 C30 H30A 118.8 . . ?
C39 C30 H30A 118.8 . . ?
N6 C29 C32 124.3(5) . . ?
N6 C29 H29A 117.8 . . ?
C32 C29 H29A 117.8 . . ?
O16 C28 C33 126.6(5) . . ?
O16 C28 C37 112.6(5) . . ?
C33 C28 C37 120.7(6) . . ?
N7 C27 C42 117.4(5) . . ?
N7 C27 C24 106.9(4) . . ?
C42 C27 C24 112.0(4) . . ?
N7 C27 H27A 106.7 . . ?
C42 C27 H27A 106.7 . . ?
C24 C27 H27A 106.7 . . ?
C39 C26 C36 121.8(5) . . ?
C39 C26 O17 124.5(6) . . ?
C36 C26 O17 113.6(5) . . ?
C30 C25 C34 120.4(6) . . ?
C30 C25 H25A 119.8 . . ?
C34 C25 H25A 119.8 . . ?
N6 C24 C41 115.9(4) . . ?
N6 C24 C27 106.2(4) . . ?
C41 C24 C27 112.5(4) . . ?
N6 C24 H24A 107.2 . . ?
C41 C24 H24A 107.2 . . ?
C27 C24 H24A 107.2 . . ?
O16 C23 H23A 109.5 . . ?
O16 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O16 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C36 O15 Cu2 122.9(3) . . ?
C36 O15 Yb2 123.6(3) . . ?
Cu2 O15 Yb2 101.03(18) . . ?
C27 C42 C44 109.0(5) . . ?
C27 C42 H42A 109.9 . . ?
C44 C42 H42A 109.9 . . ?
C27 C42 H42B 109.9 . . ?
C44 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
C24 C41 C43 109.7(5) . . ?
C24 C41 H41A 109.7 . . ?
C43 C41 H41A 109.7 . . ?
C24 C41 H41B 109.7 . . ?
C43 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
C31 C40 C33 121.7(6) . . ?
C31 C40 H40A 119.1 . . ?
C33 C40 H40A 119.1 . . ?
C43 C44 C42 110.3(5) . . ?
C43 C44 H44A 109.6 . . ?
C42 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
C42 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C44 C43 C41 111.7(5) . . ?
C44 C43 H43A 109.3 . . ?
C41 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
C41 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
O14 Yb2 O15 67.65(15) . . ?
O14 Yb2 O22 95.86(16) . . ?
O15 Yb2 O22 75.74(13) . . ?
O14 Yb2 O20 140.38(17) . . ?
O15 Yb2 O20 141.51(17) . . ?
O22 Yb2 O20 75.44(16) . . ?
O14 Yb2 O19 125.63(16) . . ?
O15 Yb2 O19 118.91(17) . . ?
O22 Yb2 O19 138.45(19) . . ?
O20 Yb2 O19 70.85(15) . . ?
O14 Yb2 O18 82.85(14) . . ?
O15 Yb2 O18 74.75(13) . . ?
O22 Yb2 O18 148.54(16) . . ?
O20 Yb2 O18 124.19(15) . . ?
O19 Yb2 O18 53.40(15) . . ?
O14 Yb2 O17 132.51(13) . . ?
O15 Yb2 O17 64.86(15) . . ?
O22 Yb2 O17 73.55(17) . . ?
O20 Yb2 O17 82.81(16) . . ?
O19 Yb2 O17 78.73(18) . . ?
O18 Yb2 O17 84.19(14) . . ?
O14 Yb2 O21 87.75(16) . . ?
O15 Yb2 O21 134.56(17) . . ?
O22 Yb2 O21 69.27(17) . . ?
O20 Yb2 O21 52.82(18) . . ?
O19 Yb2 O21 106.51(18) . . ?
O18 Yb2 O21 141.66(15) . . ?
O17 Yb2 O21 127.32(15) . . ?
O14 Yb2 O16 61.60(13) . . ?
O15 Yb2 O16 125.06(14) . . ?
O22 Yb2 O16 127.56(18) . . ?
O20 Yb2 O16 92.87(16) . . ?
O19 Yb2 O16 78.27(17) . . ?
O18 Yb2 O16 79.40(14) . . ?
O17 Yb2 O16 156.75(12) . . ?
O21 Yb2 O16 63.57(14) . . ?
O14 Yb2 N8 105.07(17) . . ?
O15 Yb2 N8 96.54(14) . . ?
O22 Yb2 N8 153.1(2) . . ?
O20 Yb2 N8 97.71(16) . . ?
O19 Yb2 N8 26.93(15) . . ?
O18 Yb2 N8 26.49(15) . . ?
O17 Yb2 N8 79.80(16) . . ?
O21 Yb2 N8 127.37(16) . . ?
O16 Yb2 N8 78.16(16) . . ?
O14 Yb2 N9 114.02(17) . . ?
O15 Yb2 N9 145.12(11) . . ?
O22 Yb2 N9 69.40(14) . . ?
O20 Yb2 N9 26.55(18) . . ?
O19 Yb2 N9 89.29(15) . . ?
O18 Yb2 N9 139.55(13) . . ?
O17 Yb2 N9 105.25(15) . . ?
O21 Yb2 N9 26.30(18) . . ?
O16 Yb2 N9 77.87(14) . . ?
N8 Yb2 N9 115.19(15) . . ?
O14 Yb2 C36 86.83(13) . . ?
O15 Yb2 C36 20.25(14) . . ?
O22 Yb2 C36 65.77(14) . . ?
O20 Yb2 C36 121.76(16) . . ?
O19 Yb2 C36 113.70(17) . . ?
O18 Yb2 C36 82.78(13) . . ?
O17 Yb2 C36 46.22(13) . . ?
O21 Yb2 C36 133.83(14) . . ?
O16 Yb2 C36 145.24(13) . . ?
N8 Yb2 C36 98.22(14) . . ?
N9 Yb2 C36 132.10(12) . . ?
O14 Cu2 O15 82.90(16) . . ?
O14 Cu2 N7 171.68(16) . . ?
O15 Cu2 N7 94.98(18) . . ?
O14 Cu2 N6 95.55(17) . . ?
O15 Cu2 N6 176.95(16) . . ?
N7 Cu2 N6 86.92(19) . . ?
O14 Cu2 Yb2 42.76(12) . . ?
O15 Cu2 Yb2 43.67(10) . . ?
N7 Cu2 Yb2 137.43(15) . . ?
N6 Cu2 Yb2 133.96(13) . . ?
N8 O19 Yb2 97.0(4) . . ?
C37 O14 Cu2 126.1(3) . . ?
C37 O14 Yb2 126.0(3) . . ?
Cu2 O14 Yb2 102.23(17) . . ?
C28 O16 C23 116.8(5) . . ?
C28 O16 Yb2 111.9(3) . . ?
C23 O16 Yb2 121.8(4) . . ?
N9 O20 Yb2 98.2(4) . . ?
C26 O17 C38 116.7(4) . . ?
C26 O17 Yb2 116.2(3) . . ?
C38 O17 Yb2 124.9(3) . . ?
N10 O22 Yb2 129.2(4) . . ?
C35 N7 C27 125.1(5) . . ?
C35 N7 Cu2 124.4(4) . . ?
C27 N7 Cu2 110.5(3) . . ?
N8 O18 Yb2 94.5(3) . . ?
N9 O21 Yb2 93.2(4) . . ?
O25 N9 O21 123.0(7) . . ?
O25 N9 O20 121.3(6) . . ?
O21 N9 O20 115.7(5) . . ?
O25 N9 Yb2 175.6(5) . . ?
O21 N9 Yb2 60.5(3) . . ?
O20 N9 Yb2 55.2(3) . . ?
C29 N6 C24 123.6(5) . . ?
C29 N6 Cu2 125.9(4) . . ?
C24 N6 Cu2 110.2(3) . . ?
C26 C39 C30 117.5(6) . . ?
C26 C39 H39A 121.3 . . ?
C30 C39 H39A 121.3 . . ?
O24 N8 O18 122.4(5) . . ?
O24 N8 O19 122.6(6) . . ?
O18 N8 O19 115.0(5) . . ?
O24 N8 Yb2 177.6(6) . . ?
O18 N8 Yb2 59.0(3) . . ?
O19 N8 Yb2 56.0(3) . . ?
O17 C38 H38A 109.5 . . ?
O17 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O17 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O14 C37 C28 116.4(5) . . ?
O14 C37 C32 123.1(5) . . ?
C28 C37 C32 120.5(5) . . ?
O15 C36 C26 116.6(5) . . ?
O15 C36 C34 123.9(5) . . ?
C26 C36 C34 119.5(5) . . ?
O15 C36 Yb2 36.2(2) . . ?
C26 C36 Yb2 82.4(3) . . ?
C34 C36 Yb2 155.2(4) . . ?
N7 C35 C34 125.5(5) . . ?
N7 C35 H35A 117.3 . . ?
C34 C35 H35A 117.3 . . ?
O26 N10 O22 120.5(6) . . ?
O26 N10 O23 118.3(6) . . ?
O22 N10 O23 121.1(5) . . ?
C25 C34 C36 118.3(6) . . ?
C25 C34 C35 118.7(5) . . ?
C36 C34 C35 123.0(5) . . ?
C40 C33 C28 119.0(5) . . ?
C40 C33 H33A 120.5 . . ?
C28 C33 H33A 120.5 . . ?
C37 C32 C31 117.2(5) . . ?
C37 C32 C29 124.9(5) . . ?
C31 C32 C29 117.7(5) . . ?
C40 C31 C32 120.7(6) . . ?
C40 C31 H31A 119.6 . . ?
C32 C31 H31A 119.6 . . ?

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
O2 Yb1 Cu1 O1 147.8(2) . . . . ?
O6 Yb1 Cu1 O1 76.0(3) . . . . ?
O9 Yb1 Cu1 O1 -75.9(2) . . . . ?
O7 Yb1 Cu1 O1 -90.7(3) . . . . ?
O5 Yb1 Cu1 O1 69.21(17) . . . . ?
O8 Yb1 Cu1 O1 -139.93(18) . . . . ?
O3 Yb1 Cu1 O1 -6.28(16) . . . . ?
O4 Yb1 Cu1 O1 152.86(17) . . . . ?
N3 Yb1 Cu1 O1 71.20(18) . . . . ?
N4 Yb1 Cu1 O1 -122.4(2) . . . . ?
O10 Yb1 Cu1 O1 -110.6(2) . . . . ?
O1 Yb1 Cu1 O2 -147.8(2) . . . . ?
O6 Yb1 Cu1 O2 -71.7(3) . . . . ?
O9 Yb1 Cu1 O2 136.3(2) . . . . ?
O7 Yb1 Cu1 O2 121.6(3) . . . . ?
O5 Yb1 Cu1 O2 -78.6(2) . . . . ?
O8 Yb1 Cu1 O2 72.3(2) . . . . ?
O3 Yb1 Cu1 O2 -154.06(19) . . . . ?
O4 Yb1 Cu1 O2 5.09(19) . . . . ?
N3 Yb1 Cu1 O2 -76.6(2) . . . . ?
N4 Yb1 Cu1 O2 89.8(2) . . . . ?
O10 Yb1 Cu1 O2 101.6(2) . . . . ?
O1 Yb1 Cu1 N1 31.4(2) . . . . ?
O2 Yb1 Cu1 N1 179.2(2) . . . . ?
O6 Yb1 Cu1 N1 107.5(3) . . . . ?
O9 Yb1 Cu1 N1 -44.5(2) . . . . ?
O7 Yb1 Cu1 N1 -59.2(4) . . . . ?
O5 Yb1 Cu1 N1 100.7(2) . . . . ?
O8 Yb1 Cu1 N1 -108.5(2) . . . . ?
O3 Yb1 Cu1 N1 25.16(19) . . . . ?
O4 Yb1 Cu1 N1 -175.69(19) . . . . ?
N3 Yb1 Cu1 N1 102.6(2) . . . . ?
N4 Yb1 Cu1 N1 -90.9(2) . . . . ?
O10 Yb1 Cu1 N1 -79.2(2) . . . . ?
O1 Yb1 Cu1 N2 -177.4(2) . . . . ?
O2 Yb1 Cu1 N2 -29.6(2) . . . . ?
O6 Yb1 Cu1 N2 -101.3(3) . . . . ?
O9 Yb1 Cu1 N2 106.7(2) . . . . ?
O7 Yb1 Cu1 N2 92.0(3) . . . . ?
O5 Yb1 Cu1 N2 -108.14(19) . . . . ?
O8 Yb1 Cu1 N2 42.7(2) . . . . ?
O3 Yb1 Cu1 N2 176.37(18) . . . . ?
O4 Yb1 Cu1 N2 -24.49(19) . . . . ?
N3 Yb1 Cu1 N2 -106.2(2) . . . . ?
N4 Yb1 Cu1 N2 60.3(2) . . . . ?
O10 Yb1 Cu1 N2 72.0(2) . . . . ?
O2 Cu1 O1 C12 173.0(4) . . . . ?
N1 Cu1 O1 C12 -6.1(4) . . . . ?
N2 Cu1 O1 C12 -159(4) . . . . ?
Yb1 Cu1 O1 C12 151.4(4) . . . . ?
O2 Cu1 O1 Yb1 21.64(15) . . . . ?
N1 Cu1 O1 Yb1 -157.46(15) . . . . ?
N2 Cu1 O1 Yb1 49(4) . . . . ?
O2 Yb1 O1 C12 -171.3(4) . . . . ?
O6 Yb1 O1 C12 78.8(4) . . . . ?
O9 Yb1 O1 C12 -54.4(4) . . . . ?
O7 Yb1 O1 C12 -12.6(5) . . . . ?
O5 Yb1 O1 C12 104.4(4) . . . . ?
O8 Yb1 O1 C12 -92.7(5) . . . . ?
O3 Yb1 O1 C12 21.3(4) . . . . ?
O4 Yb1 O1 C12 173.4(3) . . . . ?
N3 Yb1 O1 C12 91.6(4) . . . . ?
N4 Yb1 O1 C12 -52.6(5) . . . . ?
O10 Yb1 O1 C12 -101.9(4) . . . . ?
O2 Yb1 O1 Cu1 -19.44(13) . . . . ?
O6 Yb1 O1 Cu1 -129.33(19) . . . . ?
O9 Yb1 O1 Cu1 97.4(2) . . . . ?
O7 Yb1 O1 Cu1 139.29(19) . . . . ?
O5 Yb1 O1 Cu1 -103.73(16) . . . . ?
O8 Yb1 O1 Cu1 59.1(3) . . . . ?
O3 Yb1 O1 Cu1 173.13(18) . . . . ?
O4 Yb1 O1 Cu1 -34.7(2) . . . . ?
N3 Yb1 O1 Cu1 -116.55(16) . . . . ?
N4 Yb1 O1 Cu1 99.3(3) . . . . ?
O10 Yb1 O1 Cu1 49.95(16) . . . . ?
O1 Yb1 O3 C7A -17.5(3) . . . . ?
O2 Yb1 O3 C7A -32.5(3) . . . . ?
O6 Yb1 O3 C7A -149.1(3) . . . . ?
O9 Yb1 O3 C7A 65.6(3) . . . . ?
O7 Yb1 O3 C7A 140.2(3) . . . . ?
O5 Yb1 O3 C7A -94.8(3) . . . . ?
O8 Yb1 O3 C7A 112.7(3) . . . . ?
O4 Yb1 O3 C7A -141.0(3) . . . . ?
N3 Yb1 O3 C7A -122.0(3) . . . . ?
N4 Yb1 O3 C7A 126.5(3) . . . . ?
O10 Yb1 O3 C7A 36.1(3) . . . . ?
O1 Yb1 O3 C9 -177.5(4) . . . . ?
O2 Yb1 O3 C9 167.5(3) . . . . ?
O6 Yb1 O3 C9 50.9(4) . . . . ?
O9 Yb1 O3 C9 -94.4(4) . . . . ?
O7 Yb1 O3 C9 -19.8(4) . . . . ?
O5 Yb1 O3 C9 105.2(4) . . . . ?
O8 Yb1 O3 C9 -47.3(4) . . . . ?
O4 Yb1 O3 C9 59.0(5) . . . . ?
N3 Yb1 O3 C9 78.0(4) . . . . ?
N4 Yb1 O3 C9 -33.5(4) . . . . ?
O10 Yb1 O3 C9 -123.8(4) . . . . ?
O1 Yb1 O6 N3 29.5(5) . . . . ?
O2 Yb1 O6 N3 -48.2(5) . . . . ?
O9 Yb1 O6 N3 129.3(4) . . . . ?
O7 Yb1 O6 N3 163.6(4) . . . . ?
O5 Yb1 O6 N3 -1.7(3) . . . . ?
O8 Yb1 O6 N3 -156.5(4) . . . . ?
O3 Yb1 O6 N3 80.6(4) . . . . ?
O4 Yb1 O6 N3 -95.7(4) . . . . ?
N4 Yb1 O6 N3 -177.4(4) . . . . ?
O10 Yb1 O6 N3 -145.1(12) . . . . ?
O1 Yb1 O4 C6 44.3(4) . . . . ?
O2 Yb1 O4 C6 28.5(3) . . . . ?
O6 Yb1 O4 C6 161.2(4) . . . . ?
O9 Yb1 O4 C6 -61.5(4) . . . . ?
O7 Yb1 O4 C6 -131.7(3) . . . . ?
O5 Yb1 O4 C6 108.1(3) . . . . ?
O8 Yb1 O4 C6 -86.9(3) . . . . ?
O3 Yb1 O4 C6 153.0(3) . . . . ?
N3 Yb1 O4 C6 134.4(3) . . . . ?
N4 Yb1 O4 C6 -109.7(3) . . . . ?
O10 Yb1 O4 C6 -24.2(3) . . . . ?
O1 Yb1 O4 C2 -168.0(4) . . . . ?
O2 Yb1 O4 C2 176.2(5) . . . . ?
O6 Yb1 O4 C2 -51.1(4) . . . . ?
O9 Yb1 O4 C2 86.2(5) . . . . ?
O7 Yb1 O4 C2 16.0(5) . . . . ?
O5 Yb1 O4 C2 -104.2(4) . . . . ?
O8 Yb1 O4 C2 60.8(5) . . . . ?
O3 Yb1 O4 C2 -59.3(5) . . . . ?
N3 Yb1 O4 C2 -78.0(4) . . . . ?
N4 Yb1 O4 C2 38.0(5) . . . . ?
O10 Yb1 O4 C2 123.5(4) . . . . ?
O1 Cu1 O2 C14 -163.8(4) . . . . ?
N1 Cu1 O2 C14 -151(2) . . . . ?
N2 Cu1 O2 C14 17.3(4) . . . . ?
Yb1 Cu1 O2 C14 -142.5(4) . . . . ?
O1 Cu1 O2 Yb1 -21.36(15) . . . . ?
N1 Cu1 O2 Yb1 -8(3) . . . . ?
N2 Cu1 O2 Yb1 159.78(16) . . . . ?
O1 Yb1 O2 C14 161.5(4) . . . . ?
O6 Yb1 O2 C14 -85.8(4) . . . . ?
O9 Yb1 O2 C14 96.1(3) . . . . ?
O7 Yb1 O2 C14 10.9(5) . . . . ?
O5 Yb1 O2 C14 -122.0(3) . . . . ?
O8 Yb1 O2 C14 24.8(3) . . . . ?
O3 Yb1 O2 C14 176.3(3) . . . . ?
O4 Yb1 O2 C14 -32.1(3) . . . . ?
N3 Yb1 O2 C14 -105.5(3) . . . . ?
N4 Yb1 O2 C14 22.0(4) . . . . ?
O10 Yb1 O2 C14 86.4(4) . . . . ?
O1 Yb1 O2 Cu1 19.35(14) . . . . ?
O6 Yb1 O2 Cu1 132.06(18) . . . . ?
O9 Yb1 O2 Cu1 -46.1(2) . . . . ?
O7 Yb1 O2 Cu1 -131.3(3) . . . . ?
O5 Yb1 O2 Cu1 95.78(18) . . . . ?
O8 Yb1 O2 Cu1 -117.40(18) . . . . ?
O3 Yb1 O2 Cu1 34.1(2) . . . . ?
O4 Yb1 O2 Cu1 -174.3(2) . . . . ?
N3 Yb1 O2 Cu1 112.33(17) . . . . ?
N4 Yb1 O2 Cu1 -120.22(16) . . . . ?
O10 Yb1 O2 Cu1 -55.8(2) . . . . ?
O1 Yb1 O5 N3 -150.3(4) . . . . ?
O2 Yb1 O5 N3 140.8(3) . . . . ?
O6 Yb1 O5 N3 1.7(3) . . . . ?
O9 Yb1 O5 N3 -115.0(4) . . . . ?
O7 Yb1 O5 N3 -14.3(4) . . . . ?
O8 Yb1 O5 N3 51.8(5) . . . . ?
O3 Yb1 O5 N3 -83.3(3) . . . . ?
O4 Yb1 O5 N3 77.9(3) . . . . ?
N4 Yb1 O5 N3 8.4(5) . . . . ?
O10 Yb1 O5 N3 176.0(3) . . . . ?
O1 Cu1 N1 C11 -3.1(4) . . . . ?
O2 Cu1 N1 C11 -16(3) . . . . ?
N2 Cu1 N1 C11 175.8(4) . . . . ?
Yb1 Cu1 N1 C11 -23.8(5) . . . . ?
O1 Cu1 N1 C17 170.7(3) . . . . ?
O2 Cu1 N1 C17 158(2) . . . . ?
N2 Cu1 N1 C17 -10.4(3) . . . . ?
Yb1 Cu1 N1 C17 150.0(2) . . . . ?
O1 Yb1 O7 N4 -116.8(4) . . . . ?
O2 Yb1 O7 N4 21.1(5) . . . . ?
O6 Yb1 O7 N4 131.2(4) . . . . ?
O9 Yb1 O7 N4 -73.9(4) . . . . ?
O5 Yb1 O7 N4 144.8(3) . . . . ?
O8 Yb1 O7 N4 3.6(3) . . . . ?
O3 Yb1 O7 N4 -147.5(3) . . . . ?
O4 Yb1 O7 N4 58.5(3) . . . . ?
N3 Yb1 O7 N4 138.5(3) . . . . ?
O10 Yb1 O7 N4 -43.0(4) . . . . ?
Yb1 O7 N4 O12 171.7(5) . . . . ?
Yb1 O7 N4 O8 -6.1(5) . . . . ?
O1 Yb1 N4 O12 23(5) . . . . ?
O2 Yb1 N4 O12 121(5) . . . . ?
O6 Yb1 N4 O12 -116(5) . . . . ?
O9 Yb1 N4 O12 25(5) . . . . ?
O7 Yb1 N4 O12 -72(5) . . . . ?
O5 Yb1 N4 O12 -122(5) . . . . ?
O8 Yb1 N4 O12 115(5) . . . . ?
O3 Yb1 N4 O12 -39(5) . . . . ?
O4 Yb1 N4 O12 168(5) . . . . ?
N3 Yb1 N4 O12 -118(5) . . . . ?
O10 Yb1 N4 O12 67(5) . . . . ?
O1 Yb1 N4 O7 94.6(4) . . . . ?
O2 Yb1 N4 O7 -167.3(3) . . . . ?
O6 Yb1 N4 O7 -44.7(4) . . . . ?
O9 Yb1 N4 O7 96.6(4) . . . . ?
O5 Yb1 N4 O7 -50.1(5) . . . . ?
O8 Yb1 N4 O7 -173.6(5) . . . . ?
O3 Yb1 N4 O7 32.5(3) . . . . ?
O4 Yb1 N4 O7 -120.7(3) . . . . ?
N3 Yb1 N4 O7 -46.0(4) . . . . ?
O10 Yb1 N4 O7 139.0(4) . . . . ?
O1 Yb1 N4 O8 -91.8(4) . . . . ?
O2 Yb1 N4 O8 6.3(4) . . . . ?
O6 Yb1 N4 O8 128.8(3) . . . . ?
O9 Yb1 N4 O8 -89.9(4) . . . . ?
O7 Yb1 N4 O8 173.6(5) . . . . ?
O5 Yb1 N4 O8 123.5(4) . . . . ?
O3 Yb1 N4 O8 -153.9(3) . . . . ?
O4 Yb1 N4 O8 52.9(3) . . . . ?
N3 Yb1 N4 O8 127.6(3) . . . . ?
O10 Yb1 N4 O8 -47.4(3) . . . . ?
O12 N4 O8 Yb1 -172.0(5) . . . . ?
O7 N4 O8 Yb1 5.8(4) . . . . ?
O1 Yb1 O8 N4 119.4(3) . . . . ?
O2 Yb1 O8 N4 -174.8(3) . . . . ?
O6 Yb1 O8 N4 -53.1(3) . . . . ?
O9 Yb1 O8 N4 79.4(3) . . . . ?
O7 Yb1 O8 N4 -3.5(3) . . . . ?
O5 Yb1 O8 N4 -92.1(4) . . . . ?
O3 Yb1 O8 N4 31.6(4) . . . . ?
O4 Yb1 O8 N4 -120.6(3) . . . . ?
N3 Yb1 O8 N4 -66.0(4) . . . . ?
O10 Yb1 O8 N4 128.4(3) . . . . ?
O1 Yb1 O9 N5 -75.1(4) . . . . ?
O2 Yb1 O9 N5 -15.8(4) . . . . ?
O6 Yb1 O9 N5 166.5(4) . . . . ?
O7 Yb1 O9 N5 132.9(4) . . . . ?
O5 Yb1 O9 N5 -109.9(5) . . . . ?
O8 Yb1 O9 N5 77.7(4) . . . . ?
O3 Yb1 O9 N5 -142.6(4) . . . . ?
O4 Yb1 O9 N5 52.9(4) . . . . ?
N3 Yb1 O9 N5 -155.6(4) . . . . ?
N4 Yb1 O9 N5 106.1(5) . . . . ?
O10 Yb1 O9 N5 -3.6(4) . . . . ?
Cu1 O2 C14 C4 -14.3(6) . . . . ?
Yb1 O2 C14 C4 -149.0(4) . . . . ?
Cu1 O2 C14 C6 166.8(3) . . . . ?
Yb1 O2 C14 C6 32.1(5) . . . . ?
O1 Cu1 N2 C1 -40(4) . . . . ?
O2 Cu1 N2 C1 -12.8(4) . . . . ?
N1 Cu1 N2 C1 166.4(4) . . . . ?
Yb1 Cu1 N2 C1 7.1(5) . . . . ?
O1 Cu1 N2 C19 140(4) . . . . ?
O2 Cu1 N2 C19 167.2(3) . . . . ?
N1 Cu1 N2 C19 -13.6(3) . . . . ?
Yb1 Cu1 N2 C19 -172.9(2) . . . . ?
Yb1 O5 N3 O11 177.6(5) . . . . ?
Yb1 O5 N3 O6 -2.8(5) . . . . ?
Yb1 O6 N3 O11 -177.5(5) . . . . ?
Yb1 O6 N3 O5 2.8(5) . . . . ?
O1 Yb1 N3 O11 -93(10) . . . . ?
O2 Yb1 N3 O11 -160(10) . . . . ?
O6 Yb1 N3 O11 62(10) . . . . ?
O9 Yb1 N3 O11 -18(10) . . . . ?
O7 Yb1 N3 O11 46(10) . . . . ?
O5 Yb1 N3 O11 -121(10) . . . . ?
O8 Yb1 N3 O11 91(10) . . . . ?
O3 Yb1 N3 O11 -31(10) . . . . ?
O4 Yb1 N3 O11 140(10) . . . . ?
N4 Yb1 N3 O11 65(10) . . . . ?
O10 Yb1 N3 O11 -129(10) . . . . ?
O1 Yb1 N3 O5 28.5(3) . . . . ?
O2 Yb1 N3 O5 -38.8(3) . . . . ?
O6 Yb1 N3 O5 -176.9(6) . . . . ?
O9 Yb1 N3 O5 102.8(4) . . . . ?
O7 Yb1 N3 O5 167.7(3) . . . . ?
O8 Yb1 N3 O5 -147.8(3) . . . . ?
O3 Yb1 N3 O5 90.0(3) . . . . ?
O4 Yb1 N3 O5 -98.5(3) . . . . ?
N4 Yb1 N3 O5 -174.1(3) . . . . ?
O10 Yb1 N3 O5 -8.2(6) . . . . ?
O1 Yb1 N3 O6 -154.6(4) . . . . ?
O2 Yb1 N3 O6 138.2(4) . . . . ?
O9 Yb1 N3 O6 -80.3(5) . . . . ?
O7 Yb1 N3 O6 -15.4(4) . . . . ?
O5 Yb1 N3 O6 176.9(6) . . . . ?
O8 Yb1 N3 O6 29.2(5) . . . . ?
O3 Yb1 N3 O6 -93.0(4) . . . . ?
O4 Yb1 N3 O6 78.5(4) . . . . ?
N4 Yb1 N3 O6 2.9(5) . . . . ?
O10 Yb1 N3 O6 168.7(5) . . . . ?
Cu1 O1 C12 C7A -167.8(3) . . . . ?
Yb1 O1 C12 C7A -22.4(6) . . . . ?
Cu1 O1 C12 C10 12.5(6) . . . . ?
Yb1 O1 C12 C10 158.0(4) . . . . ?
Cu1 O1 C12 Yb1 -145.5(5) . . . . ?
O2 Yb1 C12 O1 8.0(4) . . . . ?
O6 Yb1 C12 O1 -111.1(4) . . . . ?
O9 Yb1 C12 O1 119.6(4) . . . . ?
O7 Yb1 C12 O1 170.5(4) . . . . ?
O5 Yb1 C12 O1 -70.8(4) . . . . ?
O8 Yb1 C12 O1 107.4(4) . . . . ?
O3 Yb1 C12 O1 -153.1(4) . . . . ?
O4 Yb1 C12 O1 -9.6(5) . . . . ?
N3 Yb1 C12 O1 -90.6(4) . . . . ?
N4 Yb1 C12 O1 142.2(4) . . . . ?
O10 Yb1 C12 O1 71.0(4) . . . . ?
O1 Yb1 C12 C7A 160.0(5) . . . . ?
O2 Yb1 C12 C7A 168.0(3) . . . . ?
O6 Yb1 C12 C7A 49.0(3) . . . . ?
O9 Yb1 C12 C7A -80.3(3) . . . . ?
O7 Yb1 C12 C7A -29.5(3) . . . . ?
O5 Yb1 C12 C7A 89.3(3) . . . . ?
O8 Yb1 C12 C7A -92.6(3) . . . . ?
O3 Yb1 C12 C7A 7.0(2) . . . . ?
O4 Yb1 C12 C7A 150.4(3) . . . . ?
N3 Yb1 C12 C7A 69.4(3) . . . . ?
N4 Yb1 C12 C7A -57.8(4) . . . . ?
O10 Yb1 C12 C7A -129.0(3) . . . . ?
O1 Yb1 C12 C10 -46.3(7) . . . . ?
O2 Yb1 C12 C10 -38.3(7) . . . . ?
O6 Yb1 C12 C10 -157.4(7) . . . . ?
O9 Yb1 C12 C10 73.3(7) . . . . ?
O7 Yb1 C12 C10 124.1(7) . . . . ?
O5 Yb1 C12 C10 -117.1(7) . . . . ?
O8 Yb1 C12 C10 61.0(8) . . . . ?
O3 Yb1 C12 C10 160.6(8) . . . . ?
O4 Yb1 C12 C10 -56.0(8) . . . . ?
N3 Yb1 C12 C10 -137.0(7) . . . . ?
N4 Yb1 C12 C10 95.9(8) . . . . ?
O10 Yb1 C12 C10 24.6(7) . . . . ?
Yb1 O9 N5 O10 7.1(8) . . . . ?
Yb1 O9 N5 O13 -169.9(5) . . . . ?
O1 Yb1 N5 O10 -75.1(5) . . . . ?
O2 Yb1 N5 O10 -8.4(5) . . . . ?
O6 Yb1 N5 O10 162.4(5) . . . . ?
O9 Yb1 N5 O10 -173.4(7) . . . . ?
O7 Yb1 N5 O10 142.4(5) . . . . ?
O5 Yb1 N5 O10 -71.6(6) . . . . ?
O8 Yb1 N5 O10 93.7(5) . . . . ?
O3 Yb1 N5 O10 -138.2(5) . . . . ?
O4 Yb1 N5 O10 48.2(5) . . . . ?
N3 Yb1 N5 O10 -116.5(7) . . . . ?
N4 Yb1 N5 O10 120.2(5) . . . . ?
O1 Yb1 N5 O13 129.4(18) . . . . ?
O2 Yb1 N5 O13 -163.9(18) . . . . ?
O6 Yb1 N5 O13 7(2) . . . . ?
O9 Yb1 N5 O13 31.2(17) . . . . ?
O7 Yb1 N5 O13 -13.1(18) . . . . ?
O5 Yb1 N5 O13 133.0(17) . . . . ?
O8 Yb1 N5 O13 -61.8(18) . . . . ?
O3 Yb1 N5 O13 66.3(18) . . . . ?
O4 Yb1 N5 O13 -107.3(18) . . . . ?
N3 Yb1 N5 O13 88.0(18) . . . . ?
N4 Yb1 N5 O13 -35.2(18) . . . . ?
O10 Yb1 N5 O13 -155(2) . . . . ?
O1 Yb1 N5 O9 98.2(4) . . . . ?
O2 Yb1 N5 O9 165.0(4) . . . . ?
O6 Yb1 N5 O9 -24.2(7) . . . . ?
O7 Yb1 N5 O9 -44.2(4) . . . . ?
O5 Yb1 N5 O9 101.8(4) . . . . ?
O8 Yb1 N5 O9 -93.0(4) . . . . ?
O3 Yb1 N5 O9 35.2(4) . . . . ?
O4 Yb1 N5 O9 -138.5(4) . . . . ?
N3 Yb1 N5 O9 56.9(7) . . . . ?
N4 Yb1 N5 O9 -66.4(4) . . . . ?
O10 Yb1 N5 O9 173.4(7) . . . . ?
C17 N1 C11 C10 -166.8(4) . . . . ?
Cu1 N1 C11 C10 6.2(7) . . . . ?
O1 C12 C10 C3 176.2(5) . . . . ?
C7A C12 C10 C3 -3.4(7) . . . . ?
Yb1 C12 C10 C3 -153.1(6) . . . . ?
O1 C12 C10 C11 -9.5(7) . . . . ?
C7A C12 C10 C11 170.8(4) . . . . ?
Yb1 C12 C10 C11 21.1(10) . . . . ?
N1 C11 C10 C3 173.8(5) . . . . ?
N1 C11 C10 C12 -0.5(8) . . . . ?
C7A C13 C8 C3 -2.8(9) . . . . ?
C8 C13 C7A C12 0.7(8) . . . . ?
C8 C13 C7A O3 -179.8(5) . . . . ?
O1 C12 C7A C13 -177.2(4) . . . . ?
C10 C12 C7A C13 2.4(7) . . . . ?
Yb1 C12 C7A C13 169.9(5) . . . . ?
O1 C12 C7A O3 3.2(6) . . . . ?
C10 C12 C7A O3 -177.1(4) . . . . ?
Yb1 C12 C7A O3 -9.7(3) . . . . ?
C9 O3 C7A C13 -4.4(7) . . . . ?
Yb1 O3 C7A C13 -165.7(4) . . . . ?
C9 O3 C7A C12 175.1(4) . . . . ?
Yb1 O3 C7A C12 13.9(5) . . . . ?
C2 O4 C6 C18 4.6(7) . . . . ?
Yb1 O4 C6 C18 153.9(4) . . . . ?
C2 O4 C6 C14 -173.7(4) . . . . ?
Yb1 O4 C6 C14 -24.3(5) . . . . ?
O2 C14 C6 O4 -0.7(6) . . . . ?
C4 C14 C6 O4 -179.7(4) . . . . ?
O2 C14 C6 C18 -179.1(4) . . . . ?
C4 C14 C6 C18 1.9(7) . . . . ?
O2 C14 C4 C5 179.4(5) . . . . ?
C6 C14 C4 C5 -1.8(7) . . . . ?
O2 C14 C4 C1 1.2(7) . . . . ?
C6 C14 C4 C1 -179.9(4) . . . . ?
C22 C5 C4 C14 1.0(8) . . . . ?
C22 C5 C4 C1 179.2(5) . . . . ?
C13 C8 C3 C10 1.8(9) . . . . ?
C12 C10 C3 C8 1.4(8) . . . . ?
C11 C10 C3 C8 -173.2(5) . . . . ?
C19 N2 C1 C4 -175.8(4) . . . . ?
Cu1 N2 C1 C4 4.3(7) . . . . ?
C14 C4 C1 N2 4.4(8) . . . . ?
C5 C4 C1 N2 -173.7(5) . . . . ?
O13 N5 O10 Yb1 171.5(7) . . . . ?
O9 N5 O10 Yb1 -5.4(6) . . . . ?
O1 Yb1 O10 N5 96.2(5) . . . . ?
O2 Yb1 O10 N5 170.6(5) . . . . ?
O6 Yb1 O10 N5 -88.9(15) . . . . ?
O9 Yb1 O10 N5 3.6(4) . . . . ?
O7 Yb1 O10 N5 -39.4(5) . . . . ?
O5 Yb1 O10 N5 131.4(4) . . . . ?
O8 Yb1 O10 N5 -77.1(5) . . . . ?
O3 Yb1 O10 N5 44.1(5) . . . . ?
O4 Yb1 O10 N5 -137.2(5) . . . . ?
N3 Yb1 O10 N5 136.3(4) . . . . ?
N4 Yb1 O10 N5 -56.6(5) . . . . ?
C4 C5 C22 C18 -0.3(8) . . . . ?
C1 N2 C19 C20 -22.3(6) . . . . ?
Cu1 N2 C19 C20 157.6(3) . . . . ?
C1 N2 C19 C17 -146.4(5) . . . . ?
Cu1 N2 C19 C17 33.5(4) . . . . ?
C15 C20 C19 N2 179.5(4) . . . . ?
C15 C20 C19 C17 -57.2(6) . . . . ?
C5 C22 C18 C6 0.4(8) . . . . ?
O4 C6 C18 C22 -179.4(5) . . . . ?
C14 C6 C18 C22 -1.2(7) . . . . ?
C11 N1 C17 C21 -27.1(7) . . . . ?
Cu1 N1 C17 C21 158.8(3) . . . . ?
C11 N1 C17 C19 -154.8(4) . . . . ?
Cu1 N1 C17 C19 31.1(4) . . . . ?
C16 C21 C17 N1 178.4(4) . . . . ?
C16 C21 C17 C19 -55.8(6) . . . . ?
N2 C19 C17 N1 -41.7(5) . . . . ?
C20 C19 C17 N1 -170.4(4) . . . . ?
N2 C19 C17 C21 -171.2(4) . . . . ?
C20 C19 C17 C21 60.1(6) . . . . ?
C17 C21 C16 C15 50.7(7) . . . . ?
C19 C20 C15 C16 53.5(7) . . . . ?
C21 C16 C15 C20 -50.7(7) . . . . ?
C39 C30 C25 C34 1.3(9) . . . . ?
N7 C27 C24 N6 -46.9(4) . . . . ?
C42 C27 C24 N6 -176.8(4) . . . . ?
N7 C27 C24 C41 -174.8(4) . . . . ?
C42 C27 C24 C41 55.3(6) . . . . ?
N7 C27 C42 C44 -179.6(4) . . . . ?
C24 C27 C42 C44 -55.4(6) . . . . ?
N6 C24 C41 C43 -176.9(4) . . . . ?
C27 C24 C41 C43 -54.3(5) . . . . ?
C27 C42 C44 C43 57.4(6) . . . . ?
C42 C44 C43 C41 -59.2(6) . . . . ?
C24 C41 C43 C44 56.8(6) . . . . ?
C36 O15 Yb2 O14 160.3(4) . . . . ?
Cu2 O15 Yb2 O14 17.85(13) . . . . ?
C36 O15 Yb2 O22 57.7(4) . . . . ?
Cu2 O15 Yb2 O22 -84.77(19) . . . . ?
C36 O15 Yb2 O20 15.1(5) . . . . ?
Cu2 O15 Yb2 O20 -127.3(2) . . . . ?
C36 O15 Yb2 O19 -80.2(4) . . . . ?
Cu2 O15 Yb2 O19 137.35(19) . . . . ?
C36 O15 Yb2 O18 -111.3(4) . . . . ?
Cu2 O15 Yb2 O18 106.28(16) . . . . ?
C36 O15 Yb2 O17 -20.6(3) . . . . ?
Cu2 O15 Yb2 O17 -163.03(17) . . . . ?
C36 O15 Yb2 O21 98.0(4) . . . . ?
Cu2 O15 Yb2 O21 -44.5(2) . . . . ?
C36 O15 Yb2 O16 -176.2(3) . . . . ?
Cu2 O15 Yb2 O16 41.38(19) . . . . ?
C36 O15 Yb2 N8 -96.1(4) . . . . ?
Cu2 O15 Yb2 N8 121.49(18) . . . . ?
C36 O15 Yb2 N9 59.9(5) . . . . ?
Cu2 O15 Yb2 N9 -82.5(3) . . . . ?
Cu2 O15 Yb2 C36 -142.5(4) . . . . ?
C36 O15 Cu2 O14 -162.6(4) . . . . ?
Yb2 O15 Cu2 O14 -19.76(14) . . . . ?
C36 O15 Cu2 N7 25.5(4) . . . . ?
Yb2 O15 Cu2 N7 168.34(15) . . . . ?
C36 O15 Cu2 N6 -103(3) . . . . ?
Yb2 O15 Cu2 N6 40(3) . . . . ?
C36 O15 Cu2 Yb2 -142.8(4) . . . . ?
O15 Yb2 Cu2 O14 150.4(2) . . . . ?
O22 Yb2 Cu2 O14 -123.8(2) . . . . ?
O20 Yb2 Cu2 O14 -103.4(3) . . . . ?
O19 Yb2 Cu2 O14 82.9(3) . . . . ?
O18 Yb2 Cu2 O14 82.3(2) . . . . ?
O17 Yb2 Cu2 O14 165.90(19) . . . . ?
O21 Yb2 Cu2 O14 -60.93(19) . . . . ?
O16 Yb2 Cu2 O14 3.40(19) . . . . ?
N8 Yb2 Cu2 O14 83.3(2) . . . . ?
N9 Yb2 Cu2 O14 -76.3(2) . . . . ?
C36 Yb2 Cu2 O14 165.78(19) . . . . ?
O14 Yb2 Cu2 O15 -150.4(2) . . . . ?
O22 Yb2 Cu2 O15 85.8(2) . . . . ?
O20 Yb2 Cu2 O15 106.2(3) . . . . ?
O19 Yb2 Cu2 O15 -67.5(3) . . . . ?
O18 Yb2 Cu2 O15 -68.08(17) . . . . ?
O17 Yb2 Cu2 O15 15.51(15) . . . . ?
O21 Yb2 Cu2 O15 148.68(17) . . . . ?
O16 Yb2 Cu2 O15 -147.00(16) . . . . ?
N8 Yb2 Cu2 O15 -67.11(19) . . . . ?
N9 Yb2 Cu2 O15 133.32(19) . . . . ?
C36 Yb2 Cu2 O15 15.39(16) . . . . ?
O14 Yb2 Cu2 N7 -167.7(2) . . . . ?
O15 Yb2 Cu2 N7 -17.3(2) . . . . ?
O22 Yb2 Cu2 N7 68.5(2) . . . . ?
O20 Yb2 Cu2 N7 88.9(3) . . . . ?
O19 Yb2 Cu2 N7 -84.8(3) . . . . ?
O18 Yb2 Cu2 N7 -85.4(2) . . . . ?
O17 Yb2 Cu2 N7 -1.81(19) . . . . ?
O21 Yb2 Cu2 N7 131.4(2) . . . . ?
O16 Yb2 Cu2 N7 -164.3(2) . . . . ?
N8 Yb2 Cu2 N7 -84.4(2) . . . . ?
N9 Yb2 Cu2 N7 116.0(2) . . . . ?
C36 Yb2 Cu2 N7 -1.9(2) . . . . ?
O14 Yb2 Cu2 N6 32.3(2) . . . . ?
O15 Yb2 Cu2 N6 -177.3(2) . . . . ?
O22 Yb2 Cu2 N6 -91.5(2) . . . . ?
O20 Yb2 Cu2 N6 -71.0(3) . . . . ?
O19 Yb2 Cu2 N6 115.2(3) . . . . ?
O18 Yb2 Cu2 N6 114.63(19) . . . . ?
O17 Yb2 Cu2 N6 -161.78(18) . . . . ?
O21 Yb2 Cu2 N6 -28.61(19) . . . . ?
O16 Yb2 Cu2 N6 35.72(18) . . . . ?
N8 Yb2 Cu2 N6 115.6(2) . . . . ?
N9 Yb2 Cu2 N6 -44.0(2) . . . . ?
C36 Yb2 Cu2 N6 -161.90(19) . . . . ?
O14 Yb2 O19 N8 45.2(5) . . . . ?
O15 Yb2 O19 N8 -36.8(5) . . . . ?
O22 Yb2 O19 N8 -138.3(4) . . . . ?
O20 Yb2 O19 N8 -175.8(5) . . . . ?
O18 Yb2 O19 N8 1.5(4) . . . . ?
O17 Yb2 O19 N8 -89.6(4) . . . . ?
O21 Yb2 O19 N8 144.5(4) . . . . ?
O16 Yb2 O19 N8 86.9(4) . . . . ?
N9 Yb2 O19 N8 164.7(4) . . . . ?
C36 Yb2 O19 N8 -58.7(5) . . . . ?
O15 Cu2 O14 C37 174.6(4) . . . . ?
N7 Cu2 O14 C37 -109.6(13) . . . . ?
N6 Cu2 O14 C37 -2.7(4) . . . . ?
Yb2 Cu2 O14 C37 154.5(4) . . . . ?
O15 Cu2 O14 Yb2 20.11(14) . . . . ?
N7 Cu2 O14 Yb2 95.8(13) . . . . ?
N6 Cu2 O14 Yb2 -157.25(16) . . . . ?
O15 Yb2 O14 C37 -172.6(4) . . . . ?
O22 Yb2 O14 C37 -100.6(4) . . . . ?
O20 Yb2 O14 C37 -26.4(5) . . . . ?
O19 Yb2 O14 C37 77.0(4) . . . . ?
O18 Yb2 O14 C37 111.0(4) . . . . ?
O17 Yb2 O14 C37 -173.6(3) . . . . ?
O21 Yb2 O14 C37 -31.7(4) . . . . ?
O16 Yb2 O14 C37 29.2(3) . . . . ?
N8 Yb2 O14 C37 96.5(4) . . . . ?
N9 Yb2 O14 C37 -30.6(4) . . . . ?
C36 Yb2 O14 C37 -165.9(4) . . . . ?
O15 Yb2 O14 Cu2 -17.98(13) . . . . ?
O22 Yb2 O14 Cu2 53.96(19) . . . . ?
O20 Yb2 O14 Cu2 128.2(2) . . . . ?
O19 Yb2 O14 Cu2 -128.38(19) . . . . ?
O18 Yb2 O14 Cu2 -94.39(17) . . . . ?
O17 Yb2 O14 Cu2 -19.1(2) . . . . ?
O21 Yb2 O14 Cu2 122.86(17) . . . . ?
O16 Yb2 O14 Cu2 -176.2(2) . . . . ?
N8 Yb2 O14 Cu2 -108.94(17) . . . . ?
N9 Yb2 O14 Cu2 124.00(15) . . . . ?
C36 Yb2 O14 Cu2 -11.27(15) . . . . ?
C33 C28 O16 C23 -7.6(7) . . . . ?
C37 C28 O16 C23 172.3(4) . . . . ?
C33 C28 O16 Yb2 -154.6(4) . . . . ?
C37 C28 O16 Yb2 25.3(5) . . . . ?
O14 Yb2 O16 C28 -27.4(3) . . . . ?
O15 Yb2 O16 C28 -52.2(4) . . . . ?
O22 Yb2 O16 C28 47.0(4) . . . . ?
O20 Yb2 O16 C28 120.8(3) . . . . ?
O19 Yb2 O16 C28 -169.5(4) . . . . ?
O18 Yb2 O16 C28 -115.0(3) . . . . ?
O17 Yb2 O16 C28 -160.8(3) . . . . ?
O21 Yb2 O16 C28 75.2(3) . . . . ?
N8 Yb2 O16 C28 -142.0(3) . . . . ?
N9 Yb2 O16 C28 98.7(3) . . . . ?
C36 Yb2 O16 C28 -54.6(4) . . . . ?
O14 Yb2 O16 C23 -172.5(5) . . . . ?
O15 Yb2 O16 C23 162.7(4) . . . . ?
O22 Yb2 O16 C23 -98.1(4) . . . . ?
O20 Yb2 O16 C23 -24.3(4) . . . . ?
O19 Yb2 O16 C23 45.4(4) . . . . ?
O18 Yb2 O16 C23 99.9(4) . . . . ?
O17 Yb2 O16 C23 54.1(6) . . . . ?
O21 Yb2 O16 C23 -69.9(4) . . . . ?
N8 Yb2 O16 C23 72.9(4) . . . . ?
N9 Yb2 O16 C23 -46.4(4) . . . . ?
C36 Yb2 O16 C23 160.3(4) . . . . ?
O14 Yb2 O20 N9 -8.5(4) . . . . ?
O15 Yb2 O20 N9 115.6(4) . . . . ?
O22 Yb2 O20 N9 72.9(3) . . . . ?
O19 Yb2 O20 N9 -131.7(4) . . . . ?
O18 Yb2 O20 N9 -134.3(3) . . . . ?
O17 Yb2 O20 N9 147.7(3) . . . . ?
O21 Yb2 O20 N9 -1.9(3) . . . . ?
O16 Yb2 O20 N9 -55.2(3) . . . . ?
N8 Yb2 O20 N9 -133.6(3) . . . . ?
C36 Yb2 O20 N9 121.7(3) . . . . ?
C39 C26 O17 C38 0.2(7) . . . . ?
C36 C26 O17 C38 -178.4(5) . . . . ?
C39 C26 O17 Yb2 164.1(4) . . . . ?
C36 C26 O17 Yb2 -14.5(5) . . . . ?
O14 Yb2 O17 C26 18.7(4) . . . . ?
O15 Yb2 O17 C26 17.6(3) . . . . ?
O22 Yb2 O17 C26 -64.1(3) . . . . ?
O20 Yb2 O17 C26 -140.9(3) . . . . ?
O19 Yb2 O17 C26 147.2(3) . . . . ?
O18 Yb2 O17 C26 93.5(3) . . . . ?
O21 Yb2 O17 C26 -110.5(3) . . . . ?
O16 Yb2 O17 C26 138.6(3) . . . . ?
N8 Yb2 O17 C26 119.8(3) . . . . ?
N9 Yb2 O17 C26 -126.6(3) . . . . ?
C36 Yb2 O17 C26 7.9(3) . . . . ?
O14 Yb2 O17 C38 -178.9(4) . . . . ?
O15 Yb2 O17 C38 -180.0(4) . . . . ?
O22 Yb2 O17 C38 98.4(4) . . . . ?
O20 Yb2 O17 C38 21.5(4) . . . . ?
O19 Yb2 O17 C38 -50.3(4) . . . . ?
O18 Yb2 O17 C38 -104.1(4) . . . . ?
O21 Yb2 O17 C38 51.9(5) . . . . ?
O16 Yb2 O17 C38 -59.0(6) . . . . ?
N8 Yb2 O17 C38 -77.7(4) . . . . ?
N9 Yb2 O17 C38 35.8(4) . . . . ?
C36 Yb2 O17 C38 170.3(5) . . . . ?
O14 Yb2 O22 N10 10.1(5) . . . . ?
O15 Yb2 O22 N10 75.2(5) . . . . ?
O20 Yb2 O22 N10 -130.6(5) . . . . ?
O19 Yb2 O22 N10 -167.0(5) . . . . ?
O18 Yb2 O22 N10 96.0(6) . . . . ?
O17 Yb2 O22 N10 142.8(5) . . . . ?
O21 Yb2 O22 N10 -75.3(5) . . . . ?
O16 Yb2 O22 N10 -48.3(5) . . . . ?
N8 Yb2 O22 N10 151.3(5) . . . . ?
N9 Yb2 O22 N10 -103.4(5) . . . . ?
C36 Yb2 O22 N10 93.9(5) . . . . ?
C42 C27 N7 C35 -14.2(7) . . . . ?
C24 C27 N7 C35 -140.9(5) . . . . ?
C42 C27 N7 Cu2 165.4(4) . . . . ?
C24 C27 N7 Cu2 38.7(4) . . . . ?
O14 Cu2 N7 C35 -88.8(14) . . . . ?
O15 Cu2 N7 C35 -14.0(4) . . . . ?
N6 Cu2 N7 C35 163.7(4) . . . . ?
Yb2 Cu2 N7 C35 -2.0(5) . . . . ?
O14 Cu2 N7 C27 91.6(14) . . . . ?
O15 Cu2 N7 C27 166.4(3) . . . . ?
N6 Cu2 N7 C27 -16.0(3) . . . . ?
Yb2 Cu2 N7 C27 178.3(2) . . . . ?
O14 Yb2 O18 N8 -147.0(4) . . . . ?
O15 Yb2 O18 N8 144.2(4) . . . . ?
O22 Yb2 O18 N8 123.4(4) . . . . ?
O20 Yb2 O18 N8 1.5(4) . . . . ?
O19 Yb2 O18 N8 -1.5(4) . . . . ?
O17 Yb2 O18 N8 78.7(4) . . . . ?
O21 Yb2 O18 N8 -69.9(5) . . . . ?
O16 Yb2 O18 N8 -84.7(4) . . . . ?
N9 Yb2 O18 N8 -28.0(5) . . . . ?
C36 Yb2 O18 N8 125.3(4) . . . . ?
O14 Yb2 O21 N9 177.6(3) . . . . ?
O15 Yb2 O21 N9 -127.3(3) . . . . ?
O22 Yb2 O21 N9 -85.2(3) . . . . ?
O20 Yb2 O21 N9 1.9(3) . . . . ?
O19 Yb2 O21 N9 51.0(3) . . . . ?
O18 Yb2 O21 N9 102.1(3) . . . . ?
O17 Yb2 O21 N9 -37.2(4) . . . . ?
O16 Yb2 O21 N9 118.4(3) . . . . ?
N8 Yb2 O21 N9 70.3(4) . . . . ?
C36 Yb2 O21 N9 -98.9(3) . . . . ?
Yb2 O21 N9 O25 177.0(4) . . . . ?
Yb2 O21 N9 O20 -3.1(4) . . . . ?
Yb2 O20 N9 O25 -176.8(4) . . . . ?
Yb2 O20 N9 O21 3.3(5) . . . . ?
O14 Yb2 N9 O25 -147(6) . . . . ?
O15 Yb2 N9 O25 -62(6) . . . . ?
O22 Yb2 N9 O25 -60(6) . . . . ?
O20 Yb2 N9 O25 39(6) . . . . ?
O19 Yb2 N9 O25 84(6) . . . . ?
O18 Yb2 N9 O25 105(6) . . . . ?
O17 Yb2 N9 O25 6(6) . . . . ?
O21 Yb2 N9 O25 -145(6) . . . . ?
O16 Yb2 N9 O25 162(6) . . . . ?
N8 Yb2 N9 O25 91(6) . . . . ?
C36 Yb2 N9 O25 -38(6) . . . . ?
O14 Yb2 N9 O21 -2.6(3) . . . . ?
O15 Yb2 N9 O21 82.3(4) . . . . ?
O22 Yb2 N9 O21 84.7(3) . . . . ?
O20 Yb2 N9 O21 -176.6(5) . . . . ?
O19 Yb2 N9 O21 -131.8(3) . . . . ?
O18 Yb2 N9 O21 -110.8(4) . . . . ?
O17 Yb2 N9 O21 150.1(3) . . . . ?
O16 Yb2 N9 O21 -53.6(3) . . . . ?
N8 Yb2 N9 O21 -124.2(3) . . . . ?
C36 Yb2 N9 O21 106.2(3) . . . . ?
O14 Yb2 N9 O20 174.0(3) . . . . ?
O15 Yb2 N9 O20 -101.0(4) . . . . ?
O22 Yb2 N9 O20 -98.7(4) . . . . ?
O19 Yb2 N9 O20 44.8(4) . . . . ?
O18 Yb2 N9 O20 65.8(4) . . . . ?
O17 Yb2 N9 O20 -33.3(3) . . . . ?
O21 Yb2 N9 O20 176.6(5) . . . . ?
O16 Yb2 N9 O20 123.0(3) . . . . ?
N8 Yb2 N9 O20 52.4(4) . . . . ?
C36 Yb2 N9 O20 -77.2(4) . . . . ?
C32 C29 N6 C24 -175.3(4) . . . . ?
C32 C29 N6 Cu2 -2.1(7) . . . . ?
C41 C24 N6 C29 -25.4(6) . . . . ?
C27 C24 N6 C29 -151.2(4) . . . . ?
C41 C24 N6 Cu2 160.5(4) . . . . ?
C27 C24 N6 Cu2 34.6(4) . . . . ?
O14 Cu2 N6 C29 2.5(4) . . . . ?
O15 Cu2 N6 C29 -57(3) . . . . ?
N7 Cu2 N6 C29 174.5(4) . . . . ?
Yb2 Cu2 N6 C29 -18.9(5) . . . . ?
O14 Cu2 N6 C24 176.5(3) . . . . ?
O15 Cu2 N6 C24 117(3) . . . . ?
N7 Cu2 N6 C24 -11.5(3) . . . . ?
Yb2 Cu2 N6 C24 155.1(2) . . . . ?
C36 C26 C39 C30 -1.5(8) . . . . ?
O17 C26 C39 C30 -179.9(5) . . . . ?
C25 C30 C39 C26 1.2(9) . . . . ?
Yb2 O18 N8 O24 -177.7(6) . . . . ?
Yb2 O18 N8 O19 2.5(6) . . . . ?
Yb2 O19 N8 O24 177.6(6) . . . . ?
Yb2 O19 N8 O18 -2.5(6) . . . . ?
O14 Yb2 N8 O24 161(11) . . . . ?
O15 Yb2 N8 O24 93(11) . . . . ?
O22 Yb2 N8 O24 21(11) . . . . ?
O20 Yb2 N8 O24 -52(11) . . . . ?
O19 Yb2 N8 O24 -56(11) . . . . ?
O18 Yb2 N8 O24 127(11) . . . . ?
O17 Yb2 N8 O24 30(11) . . . . ?
O21 Yb2 N8 O24 -100(11) . . . . ?
O16 Yb2 N8 O24 -143(11) . . . . ?
N9 Yb2 N8 O24 -73(11) . . . . ?
C36 Yb2 N8 O24 72(11) . . . . ?
O14 Yb2 N8 O18 34.0(4) . . . . ?
O15 Yb2 N8 O18 -34.6(4) . . . . ?
O22 Yb2 N8 O18 -105.8(5) . . . . ?
O20 Yb2 N8 O18 -178.7(4) . . . . ?
O19 Yb2 N8 O18 177.3(7) . . . . ?
O17 Yb2 N8 O18 -97.5(4) . . . . ?
O21 Yb2 N8 O18 132.9(3) . . . . ?
O16 Yb2 N8 O18 89.9(4) . . . . ?
N9 Yb2 N8 O18 160.3(3) . . . . ?
C36 Yb2 N8 O18 -54.9(4) . . . . ?
O14 Yb2 N8 O19 -143.3(4) . . . . ?
O15 Yb2 N8 O19 148.1(4) . . . . ?
O22 Yb2 N8 O19 76.9(5) . . . . ?
O20 Yb2 N8 O19 4.0(5) . . . . ?
O18 Yb2 N8 O19 -177.3(7) . . . . ?
O17 Yb2 N8 O19 85.2(4) . . . . ?
O21 Yb2 N8 O19 -44.4(5) . . . . ?
O16 Yb2 N8 O19 -87.4(4) . . . . ?
N9 Yb2 N8 O19 -17.0(5) . . . . ?
C36 Yb2 N8 O19 127.8(4) . . . . ?
Cu2 O14 C37 C28 -176.2(3) . . . . ?
Yb2 O14 C37 C28 -27.5(5) . . . . ?
Cu2 O14 C37 C32 2.6(6) . . . . ?
Yb2 O14 C37 C32 151.3(4) . . . . ?
O16 C28 C37 O14 -3.9(6) . . . . ?
C33 C28 C37 O14 176.1(4) . . . . ?
O16 C28 C37 C32 177.3(4) . . . . ?
C33 C28 C37 C32 -2.8(7) . . . . ?
Cu2 O15 C36 C26 155.7(3) . . . . ?
Yb2 O15 C36 C26 21.1(6) . . . . ?
Cu2 O15 C36 C34 -24.6(6) . . . . ?
Yb2 O15 C36 C34 -159.2(4) . . . . ?
Cu2 O15 C36 Yb2 134.6(5) . . . . ?
C39 C26 C36 O15 179.0(5) . . . . ?
O17 C26 C36 O15 -2.4(6) . . . . ?
C39 C26 C36 C34 -0.7(7) . . . . ?
O17 C26 C36 C34 177.9(4) . . . . ?
C39 C26 C36 Yb2 -168.6(5) . . . . ?
O17 C26 C36 Yb2 10.0(4) . . . . ?
O14 Yb2 C36 O15 -18.2(4) . . . . ?
O22 Yb2 C36 O15 -116.1(4) . . . . ?
O20 Yb2 C36 O15 -169.0(4) . . . . ?
O19 Yb2 C36 O15 109.6(4) . . . . ?
O18 Yb2 C36 O15 65.0(4) . . . . ?
O17 Yb2 C36 O15 153.9(4) . . . . ?
O21 Yb2 C36 O15 -102.0(4) . . . . ?
O16 Yb2 C36 O15 5.5(5) . . . . ?
N8 Yb2 C36 O15 86.6(4) . . . . ?
N9 Yb2 C36 O15 -138.2(4) . . . . ?
O14 Yb2 C36 C26 -179.2(3) . . . . ?
O15 Yb2 C36 C26 -161.0(5) . . . . ?
O22 Yb2 C36 C26 82.9(3) . . . . ?
O20 Yb2 C36 C26 30.0(3) . . . . ?
O19 Yb2 C36 C26 -51.4(3) . . . . ?
O18 Yb2 C36 C26 -96.0(3) . . . . ?
O17 Yb2 C36 C26 -7.2(3) . . . . ?
O21 Yb2 C36 C26 97.0(3) . . . . ?
O16 Yb2 C36 C26 -155.5(3) . . . . ?
N8 Yb2 C36 C26 -74.4(3) . . . . ?
N9 Yb2 C36 C26 60.8(3) . . . . ?
O14 Yb2 C36 C34 26.7(8) . . . . ?
O15 Yb2 C36 C34 44.9(8) . . . . ?
O22 Yb2 C36 C34 -71.2(8) . . . . ?
O20 Yb2 C36 C34 -124.1(8) . . . . ?
O19 Yb2 C36 C34 154.5(8) . . . . ?
O18 Yb2 C36 C34 109.9(8) . . . . ?
O17 Yb2 C36 C34 -161.3(8) . . . . ?
O21 Yb2 C36 C34 -57.2(8) . . . . ?
O16 Yb2 C36 C34 50.4(8) . . . . ?
N8 Yb2 C36 C34 131.4(8) . . . . ?
N9 Yb2 C36 C34 -93.3(8) . . . . ?
C27 N7 C35 C34 179.9(4) . . . . ?
Cu2 N7 C35 C34 0.4(7) . . . . ?
Yb2 O22 N10 O26 153.4(5) . . . . ?
Yb2 O22 N10 O23 -27.2(9) . . . . ?
C30 C25 C34 C36 -3.5(8) . . . . ?
C30 C25 C34 C35 174.9(6) . . . . ?
O15 C36 C34 C25 -176.5(5) . . . . ?
C26 C36 C34 C25 3.2(7) . . . . ?
Yb2 C36 C34 C25 153.4(6) . . . . ?
O15 C36 C34 C35 5.1(8) . . . . ?
C26 C36 C34 C35 -175.2(5) . . . . ?
Yb2 C36 C34 C35 -25.0(11) . . . . ?
N7 C35 C34 C25 -170.2(5) . . . . ?
N7 C35 C34 C36 8.2(8) . . . . ?
C31 C40 C33 C28 -0.5(8) . . . . ?
O16 C28 C33 C40 -178.3(5) . . . . ?
C37 C28 C33 C40 1.7(7) . . . . ?
O14 C37 C32 C31 -176.3(4) . . . . ?
C28 C37 C32 C31 2.4(6) . . . . ?
O14 C37 C32 C29 -1.3(7) . . . . ?
C28 C37 C32 C29 177.4(4) . . . . ?
N6 C29 C32 C37 1.1(7) . . . . ?
N6 C29 C32 C31 176.1(5) . . . . ?
C33 C40 C31 C32 0.3(9) . . . . ?
C37 C32 C31 C40 -1.2(7) . . . . ?
C29 C32 C31 C40 -176.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.054
_refine_diff_density_min         -1.877
_refine_diff_density_rms         0.103
