# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq
_audit_block_doi                 10.5517/ccdc.csd.cc25g03s
_database_code_depnum_ccdc_archive 'CCDC 2009454'
loop_
_audit_author_name
_audit_author_address
'Wen-Wen Chang' 'liaocheng University'
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H120 Cl3 Cu8 Er N16 O43'
_chemical_formula_weight         2211.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -9.4367 3.9380 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.3758(8)
_cell_length_b                   20.6667(11)
_cell_length_c                   18.5033(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.408(6)
_cell_angle_gamma                90
_cell_volume                     4330.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    132(4)
_cell_measurement_reflns_used    5403
_cell_measurement_theta_min      4.2580
_cell_measurement_theta_max      70.1950

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_F_000             2250
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    5.452
_shelx_estimated_absorpt_T_min   0.367
_shelx_estimated_absorpt_T_max   0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3669
_exptl_absorpt_correction_T_max  0.5607
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      132(4)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 8.1281
_diffrn_reflns_number            16768
_diffrn_reflns_av_unetI/netI     0.0962
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.214
_diffrn_reflns_theta_max         66.041
_diffrn_reflns_theta_full        66.041
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_point_group_measured_fraction_full 0.799
_reflns_number_total             12071
_reflns_number_gt                9142
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.554
_reflns_Friedel_fraction_max     0.588
_reflns_Friedel_fraction_full    0.588

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

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2327 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12071
_refine_ls_number_parameters     963
_refine_ls_number_restraints     2605
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.1126
_refine_ls_wR_factor_ref         0.3464
_refine_ls_wR_factor_gt          0.3232
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_restrained_S_all      1.200
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl3 Cl 0.2519(9) 0.3059(7) 0.2504(5) 0.069(2) Uani 1 1 d D U . . .
Cu1 Cu 0.0177(4) 0.9263(2) 0.1997(2) 0.0314(9) Uani 1 1 d . U . . .
Cu2 Cu -0.0082(3) 0.7065(2) 0.1744(2) 0.0307(9) Uani 1 1 d . U . . .
Cu3 Cu 0.2143(4) 0.6807(2) 0.3912(2) 0.0321(9) Uani 1 1 d . U . . .
Cu4 Cu 0.2379(4) 0.9003(2) 0.4186(2) 0.0316(9) Uani 1 1 d . U . . .
Cu5 Cu 0.3013(4) 0.9440(2) 0.1343(2) 0.0337(9) Uani 1 1 d . U . . .
Cu6 Cu 0.5133(3) 0.8800(2) 0.3441(2) 0.0328(9) Uani 1 1 d . U . . .
Cu7 Cu 0.4589(4) 0.6681(2) 0.2766(2) 0.0346(9) Uani 1 1 d . U . . .
Cu8 Cu 0.2381(4) 0.7322(2) 0.0690(2) 0.0347(9) Uani 1 1 d . U . . .
Er1 Er 0.24729(13) 0.80438(9) 0.25124(7) 0.0267(4) Uani 1 1 d . U . . .
Cl1 Cl 0.9545(7) 0.6032(4) 0.9505(4) 0.0318(17) Uani 0.856(13) 1 d . U P A 1
Cl2 Cl 0.5438(7) 0.0069(4) 0.5524(4) 0.0345(18) Uani 0.875(14) 1 d . U P B 1
Cl1' Cl 0.995(5) 0.557(3) 0.998(3) 0.0318(17) Uani 0.144(13) 1 d . U P A 2
Cl2' Cl 0.494(5) 0.056(3) 0.502(3) 0.0345(18) Uani 0.125(14) 1 d . U P B 2
N1 N 0.165(2) 0.9403(12) 0.3291(12) 0.034(3) Uani 1 1 d . U . . .
N2 N 0.262(2) 0.9856(11) 0.4651(12) 0.032(4) Uani 1 1 d . U . . .
H2A H 0.203999 0.991552 0.493546 0.038 Uiso 1 1 calc R U . . .
H2B H 0.329076 0.983886 0.493906 0.038 Uiso 1 1 calc R U . . .
N3 N -0.007(2) 0.8395(12) 0.1588(12) 0.032(3) Uani 1 1 d . U . . .
N4 N -0.080(2) 0.9703(12) 0.1176(12) 0.034(4) Uani 1 1 d . U . . .
H4A H -0.147027 0.983084 0.133798 0.041 Uiso 1 1 calc R U . . .
H4B H -0.041208 1.005735 0.105792 0.041 Uiso 1 1 calc R U . . .
N5 N 0.098(2) 0.6714(12) 0.2545(12) 0.034(3) Uani 1 1 d . U . . .
N6 N -0.063(2) 0.6195(12) 0.1359(13) 0.037(4) Uani 1 1 d . U . . .
H6A H -0.135416 0.612418 0.148916 0.044 Uiso 1 1 calc R U . . .
H6B H -0.068415 0.620893 0.087663 0.044 Uiso 1 1 calc R U . . .
N7 N 0.262(2) 0.7664(12) 0.4216(12) 0.032(3) Uani 1 1 d . U . . .
N8 N 0.292(2) 0.6357(12) 0.4814(11) 0.033(4) Uani 1 1 d . U . . .
H8A H 0.236717 0.625053 0.510150 0.040 Uiso 1 1 calc R U . . .
H8B H 0.325853 0.599271 0.468057 0.040 Uiso 1 1 calc R U . . .
N9 N 0.224(2) 0.8264(11) 0.0744(11) 0.029(3) Uani 1 1 d . U . . .
N10 N 0.151(2) 0.7281(14) -0.0289(13) 0.042(4) Uani 1 1 d . U . . .
H10A H 0.202388 0.719370 -0.060793 0.051 Uiso 1 1 calc R U . . .
H10B H 0.100781 0.694911 -0.029488 0.051 Uiso 1 1 calc R U . . .
N11 N 0.379(2) 0.9417(11) 0.2331(11) 0.031(3) Uani 1 1 d . U . . .
N12 N 0.306(2) 1.0384(12) 0.1244(12) 0.037(4) Uani 1 1 d . U . . .
H12A H 0.363551 1.048777 0.097303 0.045 Uiso 1 1 calc R U . . .
H12B H 0.238108 1.051504 0.100898 0.045 Uiso 1 1 calc R U . . .
N13 N 0.505(2) 0.7857(12) 0.3471(12) 0.036(3) Uani 1 1 d . U . . .
N14 N 0.624(2) 0.8836(14) 0.4361(14) 0.045(4) Uani 1 1 d . U . . .
H14A H 0.695466 0.892631 0.423703 0.054 Uiso 1 1 calc R U . . .
H14B H 0.601352 0.916694 0.462393 0.054 Uiso 1 1 calc R U . . .
N15 N 0.348(2) 0.6680(12) 0.1906(12) 0.032(3) Uani 1 1 d . U . . .
N16 N 0.478(2) 0.5711(13) 0.2740(13) 0.043(4) Uani 1 1 d . U . . .
H16A H 0.544120 0.561865 0.254345 0.052 Uiso 1 1 calc R U . . .
H16B H 0.485149 0.556370 0.319372 0.052 Uiso 1 1 calc R U . . .
O1 O 0.1300(16) 0.8911(10) 0.2739(10) 0.035(3) Uani 1 1 d . U . . .
O2 O 0.0493(17) 1.0039(9) 0.2541(10) 0.036(4) Uani 1 1 d . U . . .
O3 O 0.0541(16) 0.7897(9) 0.1980(9) 0.032(3) Uani 1 1 d . U . . .
O4 O -0.1024(16) 0.7569(10) 0.0984(10) 0.034(3) Uani 1 1 d . U . . .
O5 O 0.1620(16) 0.7116(10) 0.2987(9) 0.034(3) Uani 1 1 d . U . . .
O6 O 0.1527(18) 0.5997(10) 0.3450(10) 0.036(3) Uani 1 1 d . U . . .
O7 O 0.2340(16) 0.8174(9) 0.3727(9) 0.034(3) Uani 1 1 d . U . . .
O8 O 0.3084(18) 0.8490(10) 0.5028(10) 0.038(3) Uani 1 1 d . U . . .
O9 O 0.2714(17) 0.8523(10) 0.1405(10) 0.036(3) Uani 1 1 d . U . . .
O10 O 0.2263(16) 0.9300(9) 0.0336(9) 0.031(3) Uani 1 1 d . U . . .
O11 O 0.3942(16) 0.8817(9) 0.2640(10) 0.034(3) Uani 1 1 d . U . . .
O12 O 0.5130(18) 0.9736(11) 0.3297(11) 0.040(4) Uani 1 1 d . U . . .
O13 O 0.4273(16) 0.7582(9) 0.2912(10) 0.035(3) Uani 1 1 d . U . . .
O14 O 0.5744(17) 0.6831(11) 0.3638(10) 0.040(4) Uani 1 1 d . U . . .
O15 O 0.3018(17) 0.7302(9) 0.1670(10) 0.035(3) Uani 1 1 d . U . . .
O16 O 0.2703(17) 0.6385(10) 0.0786(10) 0.036(3) Uani 1 1 d . U . . .
O17 O 0.743(3) 0.8661(16) 0.2701(16) 0.076(5) Uani 1 1 d . U . . .
H17C H 0.806125 0.869489 0.298681 0.091 Uiso 1 1 d R U . . .
H17D H 0.741635 0.828019 0.252741 0.091 Uiso 1 1 d R U . . .
O18 O 0.432(2) 0.7537(12) 0.0198(14) 0.062(4) Uani 1 1 d . U . . .
H18D H 0.465755 0.717932 0.012436 0.075 Uiso 1 1 d R U . . .
H18E H 0.473575 0.773142 0.053506 0.075 Uiso 1 1 d R U . . .
O19 O 0.498(4) 0.437(2) 0.915(2) 0.154(13) Uani 1 1 d . U . . .
H19B H 0.472422 0.399243 0.907095 0.185 Uiso 1 1 d R U . . .
H19C H 0.468032 0.453303 0.951985 0.185 Uiso 1 1 d R U . . .
O20 O 0.8325(19) 0.7227(13) 0.2521(12) 0.065(5) Uani 1 1 d . U . . .
H20F H 0.833156 0.697156 0.288152 0.078 Uiso 1 1 d R U . . .
H20G H 0.765436 0.719835 0.227912 0.078 Uiso 1 1 d R U . . .
O21 O 0.044(2) 0.8858(13) 0.4635(13) 0.055(4) Uani 1 1 d . U . . .
H21B H 0.051129 0.853965 0.492645 0.067 Uiso 1 1 d R U . . .
H21C H 0.000129 0.872665 0.426555 0.067 Uiso 1 1 d R U . . .
O22 O 0.287(3) 0.3241(17) 0.0951(13) 0.096(7) Uani 1 1 d D U . . .
H22E H 0.266502 0.289927 0.071735 0.115 Uiso 1 1 d R U . . .
H22F H 0.274742 0.318687 0.139285 0.115 Uiso 1 1 d R U . . .
O23 O 0.968(3) 0.2724(14) 0.4190(15) 0.112(11) Uani 1 1 d . U . . .
H23C H 0.973344 0.256806 0.376982 0.134 Uiso 1 1 d R U . . .
H23D H 1.035993 0.271456 0.441772 0.134 Uiso 1 1 d R U . . .
O24 O 0.510(2) 0.3136(18) 0.309(2) 0.132(12) Uani 1 1 d D U . . .
H24 H 0.472292 0.346206 0.296944 0.159 Uiso 1 1 calc R U . . .
O25 O 0.973(3) 0.8105(16) 0.3465(14) 0.087(7) Uani 1 1 d . U . . .
H25C H 1.018437 0.833670 0.323364 0.104 Uiso 1 1 d R U . . .
H25D H 0.934737 0.785210 0.316564 0.104 Uiso 1 1 d R U . . .
O26 O 0.638(4) 0.483(3) 0.067(3) 0.138(13) Uani 1 1 d . U . . .
H26E H 0.587193 0.452613 0.068799 0.166 Uiso 1 1 d R U . . .
H26F H 0.686683 0.471223 0.037319 0.166 Uiso 1 1 d R U . . .
O27 O 0.985(3) 0.1252(15) 0.2082(15) 0.080(8) Uani 1 1 d . U . . .
H27C H 1.003424 0.088710 0.227219 0.096 Uiso 1 1 d R U . . .
H27D H 0.999643 0.123920 0.163889 0.096 Uiso 1 1 d R U . . .
O28 O 0.120(2) 0.1950(12) 0.3053(11) 0.068(7) Uani 1 1 d D U . . .
H28F H 0.080120 0.173890 0.272160 0.082 Uiso 1 1 d R U . . .
H28G H 0.156230 0.225400 0.285641 0.082 Uiso 1 1 d R U . . .
O29 O 0.073(2) 0.3999(13) 0.2983(16) 0.081(7) Uani 1 1 d D U . . .
H29A H 0.123614 0.373138 0.285429 0.097 Uiso 1 1 d R U . . .
H29B H 0.005474 0.390928 0.276719 0.122 Uiso 1 1 d R U . . .
O30 O 0.809(2) 0.6300(13) 0.3662(12) 0.059(5) Uani 1 1 d . U . . .
H30E H 0.742982 0.648637 0.368156 0.071 Uiso 1 1 d R U . . .
H30F H 0.862992 0.654137 0.386616 0.071 Uiso 1 1 d R U . . .
O31 O 0.843(2) 0.7092(12) 0.5745(12) 0.117(8) Uani 1 1 d D U . . .
H31C H 0.895220 0.687856 0.600194 0.140 Uiso 1 1 d R U . . .
H31D H 0.816480 0.737906 0.601734 0.140 Uiso 1 1 d DR U . . .
O32 O 0.006(2) 0.6978(12) 0.4327(11) 0.056(4) Uani 1 1 d . U . . .
H32F H 0.012278 0.711101 0.476382 0.067 Uiso 1 1 d R U . . .
H32G H -0.006832 0.730291 0.404912 0.067 Uiso 1 1 d R U . . .
O33 O 0.866(3) 0.5076(18) 0.4065(17) 0.083(8) Uani 1 1 d . U . . .
H33D H 0.880077 0.537040 0.376284 0.100 Uiso 1 1 d R U . . .
H33E H 0.838927 0.474940 0.382564 0.100 Uiso 1 1 d R U . . .
O34 O 0.890(4) 0.102(2) 0.423(2) 0.135(10) Uani 1 1 d D U . . .
H34C H 0.855702 0.065523 0.415825 0.162 Uiso 1 1 d R U . . .
H34D H 0.877351 0.123853 0.384405 0.162 Uiso 1 1 d R U . . .
O35 O 0.6202(18) 0.6935(12) 0.1919(12) 0.059(4) Uani 1 1 d . U . . .
H35C H 0.590549 0.731179 0.186594 0.070 Uiso 1 1 d R U . . .
H35D H 0.616579 0.675669 0.150344 0.070 Uiso 1 1 d R U . . .
O36 O 0.305(2) 0.0453(15) 0.8114(18) 0.104(10) Uani 1 1 d . U . . .
H36C H 0.325376 0.027315 0.851910 0.124 Uiso 1 1 d R U . . .
H36D H 0.327846 0.084455 0.813510 0.124 Uiso 1 1 d R U . . .
O37 O 0.497(4) 0.373(2) 0.064(3) 0.126(10) Uani 1 1 d . U . . .
H37C H 0.433630 0.360248 0.080132 0.152 Uiso 1 1 d R U . . .
H37D H 0.524630 0.341787 0.040602 0.152 Uiso 1 1 d R U . . .
O38 O 0.309(6) 0.494(2) 0.838(3) 0.130(16) Uani 0.5 1 d . U P . .
H38C H 0.367226 0.471336 0.854526 0.156 Uiso 0.5 1 d R U P . .
H38D H 0.303946 0.493806 0.792206 0.156 Uiso 0.5 1 d R U P . .
O39 O 0.500(4) 0.3283(18) 0.828(3) 0.181(16) Uani 1 1 d . U . . .
H39C H 0.567584 0.344092 0.840296 0.217 Uiso 1 1 d R U . . .
H39D H 0.503004 0.309762 0.786786 0.217 Uiso 1 1 d R U . . .
O40 O 0.389(7) 0.587(4) 0.969(5) 0.143(16) Uani 0.5 1 d . U P . .
H40C H 0.426698 0.551456 0.971717 0.171 Uiso 0.5 1 d R U P . .
H40D H 0.335338 0.583866 0.934048 0.171 Uiso 0.5 1 d R U P . .
O41 O 0.765(4) 0.0202(19) 0.333(2) 0.145(11) Uani 1 1 d D U . . .
H41C H 0.768048 0.054847 0.308261 0.174 Uiso 1 1 d R U . . .
H41D H 0.692768 0.009687 0.333811 0.174 Uiso 1 1 d R U . . .
O42 O 0.423(3) 0.1520(16) 0.957(3) 0.140(13) Uani 1 1 d . U . . .
H42C H 0.461854 0.124913 0.984371 0.168 Uiso 1 1 d R U . . .
H42D H 0.364174 0.164903 0.978101 0.168 Uiso 1 1 d R U . . .
O43 O 0.741(4) 0.1258(18) 0.237(2) 0.133(10) Uani 1 1 d D U . . .
H43C H 0.812789 0.129594 0.228892 0.160 Uiso 1 1 d R U . . .
H43D H 0.712528 0.092714 0.214572 0.160 Uiso 1 1 d R U . . .
O44 O 0.212(3) 0.2122(18) 0.015(2) 0.102(9) Uani 1 1 d . U . . .
H44C H 0.175902 0.235056 -0.017990 0.123 Uiso 1 1 d R U . . .
H44D H 0.194712 0.172686 0.007480 0.123 Uiso 1 1 d R U . . .
C1 C 0.119(2) 0.9895(15) 0.3168(15) 0.033(4) Uani 1 1 d . U . . .
C2 C 0.142(3) 1.0477(16) 0.3678(15) 0.037(4) Uani 1 1 d . U . . .
H2C H 0.078839 1.050759 0.399072 0.045 Uiso 1 1 calc R U . . .
H2D H 0.141275 1.086807 0.338845 0.045 Uiso 1 1 calc R U . . .
C3 C 0.267(2) 1.0443(15) 0.4183(14) 0.036(4) Uani 1 1 d . U . . .
H3 H 0.330790 1.038614 0.386812 0.043 Uiso 1 1 calc R U . . .
C4 C 0.289(3) 1.1010(13) 0.4589(17) 0.052(8) Uani 1 1 d . U . . .
H4C H 0.217866 1.113930 0.479429 0.078 Uiso 1 1 calc R U . . .
H4D H 0.313050 1.134726 0.427983 0.078 Uiso 1 1 calc R U . . .
H4E H 0.349926 1.093098 0.497253 0.078 Uiso 1 1 calc R U . . .
C5 C -0.086(2) 0.8205(14) 0.1112(14) 0.032(4) Uani 1 1 d . U . . .
C6 C -0.161(2) 0.8677(14) 0.0644(14) 0.033(4) Uani 1 1 d . U . . .
H6C H -0.182580 0.847210 0.017913 0.040 Uiso 1 1 calc R U . . .
H6D H -0.233270 0.874940 0.087089 0.040 Uiso 1 1 calc R U . . .
C7 C -0.109(2) 0.9320(14) 0.0504(13) 0.031(4) Uani 1 1 d . U . . .
H7 H -0.034725 0.924278 0.028548 0.037 Uiso 1 1 calc R U . . .
C8 C -0.190(3) 0.9681(15) -0.0043(15) 0.036(6) Uani 1 1 d . U . . .
H8C H -0.226538 0.938215 -0.039015 0.055 Uiso 1 1 calc R U . . .
H8D H -0.144812 0.999239 -0.028770 0.055 Uiso 1 1 calc R U . . .
H8E H -0.248975 0.990017 0.020034 0.055 Uiso 1 1 calc R U . . .
C9 C 0.094(2) 0.6132(14) 0.2843(14) 0.031(4) Uani 1 1 d . U . . .
C10 C 0.034(3) 0.5577(15) 0.2409(15) 0.037(4) Uani 1 1 d . U . . .
H10C H 0.080767 0.519121 0.252320 0.045 Uiso 1 1 calc R U . . .
H10D H -0.042130 0.550755 0.258982 0.045 Uiso 1 1 calc R U . . .
C11 C 0.015(2) 0.5624(13) 0.1611(14) 0.031(4) Uani 1 1 d . U . . .
H11 H 0.092098 0.570525 0.143883 0.037 Uiso 1 1 calc R U . . .
C12 C -0.030(3) 0.4988(13) 0.1260(15) 0.036(6) Uani 1 1 d . U . . .
H12C H 0.022018 0.464210 0.142704 0.054 Uiso 1 1 calc R U . . .
H12D H -0.031713 0.502377 0.074174 0.054 Uiso 1 1 calc R U . . .
H12E H -0.108021 0.489973 0.139069 0.054 Uiso 1 1 calc R U . . .
C13 C 0.299(2) 0.7893(13) 0.4869(13) 0.031(4) Uani 1 1 d . U . . .
C14 C 0.338(2) 0.7390(14) 0.5490(14) 0.033(4) Uani 1 1 d . U . . .
H14C H 0.400368 0.758200 0.581479 0.039 Uiso 1 1 calc R U . . .
H14D H 0.271439 0.730991 0.576857 0.039 Uiso 1 1 calc R U . . .
C15 C 0.381(2) 0.6755(15) 0.5222(14) 0.034(4) Uani 1 1 d . U . . .
H15 H 0.445578 0.683721 0.491905 0.041 Uiso 1 1 calc R U . . .
C16 C 0.431(3) 0.6384(15) 0.5916(14) 0.037(6) Uani 1 1 d . U . . .
H16C H 0.372985 0.638578 0.626283 0.055 Uiso 1 1 calc R U . . .
H16D H 0.501434 0.659240 0.612171 0.055 Uiso 1 1 calc R U . . .
H2' H 0.448024 0.594620 0.579073 0.055 Uiso 1 1 calc R U . . .
C17 C 0.206(2) 0.8694(14) 0.0227(14) 0.032(4) Uani 1 1 d . U . . .
C18 C 0.154(3) 0.8470(14) -0.0487(14) 0.035(4) Uani 1 1 d . U . . .
H18A H 0.217791 0.842107 -0.079538 0.042 Uiso 1 1 calc R U . . .
H18B H 0.103671 0.881507 -0.069446 0.042 Uiso 1 1 calc R U . . .
C19 C 0.083(2) 0.7860(13) -0.0546(13) 0.030(4) Uani 1 1 d . U . . .
H19 H 0.022188 0.791366 -0.020947 0.036 Uiso 1 1 calc R U . . .
C20 C 0.014(3) 0.7806(19) -0.1319(18) 0.050(7) Uani 1 1 d . U . . .
H20A H 0.026171 0.819305 -0.158941 0.074 Uiso 1 1 calc R U . . .
H20B H -0.068339 0.775012 -0.127207 0.074 Uiso 1 1 calc R U . . .
H20C H 0.043248 0.744034 -0.157024 0.074 Uiso 1 1 calc R U . . .
C21 C 0.440(3) 0.9856(14) 0.2659(14) 0.035(4) Uani 1 1 d . U . . .
C22 C 0.439(3) 1.0551(16) 0.2398(15) 0.039(4) Uani 1 1 d . U . . .
H22A H 0.503577 1.060920 0.209551 0.047 Uiso 1 1 calc R U . . .
H22B H 0.454060 1.083321 0.281610 0.047 Uiso 1 1 calc R U . . .
C23 C 0.325(3) 1.0759(14) 0.1972(15) 0.036(4) Uani 1 1 d . U . . .
H23 H 0.259182 1.066511 0.226064 0.044 Uiso 1 1 calc R U . . .
C24 C 0.329(3) 1.1445(13) 0.1849(16) 0.045(7) Uani 1 1 d . U . . .
H24A H 0.363109 1.165572 0.228262 0.067 Uiso 1 1 calc R U . . .
H24B H 0.250892 1.160511 0.172477 0.067 Uiso 1 1 calc R U . . .
H24C H 0.377069 1.153167 0.145925 0.067 Uiso 1 1 calc R U . . .
C25 C 0.575(3) 0.7463(15) 0.3796(16) 0.038(4) Uani 1 1 d . U . . .
C26 C 0.670(3) 0.7691(17) 0.4385(17) 0.048(4) Uani 1 1 d . U . . .
H26A H 0.740985 0.780331 0.415756 0.057 Uiso 1 1 calc R U . . .
H26B H 0.689979 0.733650 0.471738 0.057 Uiso 1 1 calc R U . . .
C27 C 0.633(3) 0.8276(16) 0.4819(15) 0.041(4) Uani 1 1 d . U . . .
H27 H 0.553263 0.818473 0.495842 0.049 Uiso 1 1 calc R U . . .
C28 C 0.710(3) 0.8385(12) 0.5494(16) 0.054(8) Uani 1 1 d D U . . .
H28A H 0.789532 0.826927 0.541801 0.080 Uiso 1 1 calc DR U . . .
H28B H 0.683397 0.812383 0.587559 0.080 Uiso 1 1 calc DR U . . .
H28C H 0.707096 0.883345 0.562746 0.080 Uiso 1 1 calc R U . . .
C29 C 0.322(3) 0.6267(15) 0.1374(15) 0.037(4) Uani 1 1 d . U . . .
C30 C 0.365(3) 0.5583(14) 0.1519(14) 0.034(4) Uani 1 1 d . U . . .
H30A H 0.441612 0.553945 0.133181 0.041 Uiso 1 1 calc R U . . .
H30B H 0.311400 0.528903 0.124485 0.041 Uiso 1 1 calc R U . . .
C31 C 0.377(3) 0.5361(14) 0.2323(15) 0.035(4) Uani 1 1 d . U . . .
H31 H 0.304104 0.546095 0.253854 0.042 Uiso 1 1 calc R U . . .
C32 C 0.400(3) 0.4657(15) 0.2381(18) 0.050(7) Uani 1 1 d . U . . .
H32A H 0.478011 0.458246 0.260643 0.074 Uiso 1 1 calc R U . . .
H32B H 0.392203 0.446821 0.190425 0.074 Uiso 1 1 calc R U . . .
H32C H 0.343275 0.446194 0.266842 0.074 Uiso 1 1 calc R U . . .
C33 C 0.437(4) 0.2583(17) 0.297(2) 0.131(16) Uani 1 1 d D U . . .
H33A H 0.485780 0.220598 0.293696 0.197 Uiso 1 1 calc R U . . .
H33B H 0.387426 0.263540 0.252588 0.197 Uiso 1 1 calc R U . . .
H33C H 0.389451 0.253432 0.336665 0.197 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.911(19) . ?
Cu1 O1 1.928(19) . ?
Cu1 N3 1.96(2) . ?
Cu1 N4 2.01(2) . ?
Cu2 O3 1.894(18) . ?
Cu2 N5 1.96(2) . ?
Cu2 O4 1.981(18) . ?
Cu2 N6 2.01(3) . ?
Cu3 O5 1.870(16) . ?
Cu3 N7 1.92(2) . ?
Cu3 O6 1.98(2) . ?
Cu3 N8 2.04(2) . ?
Cu4 O7 1.913(19) . ?
Cu4 N1 1.96(2) . ?
Cu4 N2 1.97(2) . ?
Cu4 O8 1.989(18) . ?
Cu5 O9 1.93(2) . ?
Cu5 N11 1.95(2) . ?
Cu5 N12 1.96(3) . ?
Cu5 O10 1.996(16) . ?
Cu6 O11 1.911(17) . ?
Cu6 N13 1.95(3) . ?
Cu6 O12 1.95(2) . ?
Cu6 N14 2.02(2) . ?
Cu7 O13 1.92(2) . ?
Cu7 N15 1.93(2) . ?
Cu7 O14 2.006(18) . ?
Cu7 N16 2.02(3) . ?
Cu8 O15 1.888(17) . ?
Cu8 N9 1.95(2) . ?
Cu8 O16 1.98(2) . ?
Cu8 N10 1.99(2) . ?
Er1 O7 2.283(18) . ?
Er1 O1 2.30(2) . ?
Er1 O11 2.308(18) . ?
Er1 O15 2.312(19) . ?
Er1 O9 2.316(19) . ?
Er1 O13 2.316(18) . ?
Er1 O3 2.342(17) . ?
Er1 O5 2.357(19) . ?
N1 C1 1.16(4) . ?
N1 O1 1.47(3) . ?
N2 C3 1.49(4) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N3 C5 1.25(4) . ?
N3 O3 1.41(3) . ?
N4 C7 1.48(3) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N5 C9 1.33(4) . ?
N5 O5 1.33(3) . ?
N6 C11 1.52(3) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N7 C13 1.33(3) . ?
N7 O7 1.40(3) . ?
N8 C15 1.46(4) . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
N9 C17 1.31(4) . ?
N9 O9 1.39(3) . ?
N10 C19 1.48(3) . ?
N10 H10A 0.8900 . ?
N10 H10B 0.8900 . ?
N11 C21 1.26(4) . ?
N11 O11 1.37(3) . ?
N12 C23 1.55(3) . ?
N12 H12A 0.8900 . ?
N12 H12B 0.8900 . ?
N13 C25 1.26(4) . ?
N13 O13 1.41(3) . ?
N14 C27 1.43(4) . ?
N14 H14A 0.8900 . ?
N14 H14B 0.8900 . ?
N15 C29 1.32(4) . ?
N15 O15 1.44(3) . ?
N16 C31 1.50(4) . ?
N16 H16A 0.8900 . ?
N16 H16B 0.8900 . ?
O2 C1 1.37(3) . ?
O4 C5 1.35(4) . ?
O6 C9 1.28(3) . ?
O8 C13 1.27(4) . ?
O10 C17 1.28(3) . ?
O12 C21 1.40(3) . ?
O14 C25 1.34(4) . ?
O16 C29 1.21(3) . ?
O17 H17C 0.8501 . ?
O17 H17D 0.8500 . ?
O18 H18D 0.8502 . ?
O18 H18E 0.8498 . ?
O19 H19B 0.8499 . ?
O19 H19C 0.8500 . ?
O20 H20F 0.8499 . ?
O20 H20G 0.8500 . ?
O21 H21B 0.8498 . ?
O21 H21C 0.8500 . ?
O22 H22E 0.8501 . ?
O22 H22F 0.8499 . ?
O23 H23C 0.8498 . ?
O23 H23D 0.8500 . ?
O24 C33 1.417(13) . ?
O24 H24 0.8200 . ?
O25 H25C 0.8500 . ?
O25 H25D 0.8501 . ?
O26 H26E 0.8500 . ?
O26 H26F 0.8499 . ?
O27 H27C 0.8500 . ?
O27 H27D 0.8501 . ?
O28 H28F 0.8500 . ?
O28 H28G 0.8500 . ?
O29 H29A 0.8499 . ?
O29 H29B 0.8499 . ?
O30 H30E 0.8501 . ?
O30 H30F 0.8501 . ?
O31 H31C 0.8500 . ?
O31 H31D 0.8500 . ?
O32 H32F 0.8501 . ?
O32 H32G 0.8500 . ?
O33 H33D 0.8500 . ?
O33 H33E 0.8501 . ?
O34 H34C 0.8500 . ?
O34 H34D 0.8501 . ?
O35 H35C 0.8500 . ?
O35 H35D 0.8501 . ?
O36 H36C 0.8499 . ?
O36 H36D 0.8501 . ?
O37 H37C 0.8499 . ?
O37 H37D 0.8500 . ?
O38 H38C 0.8499 . ?
O38 H38D 0.8501 . ?
O39 H39C 0.8500 . ?
O39 H39D 0.8499 . ?
O40 H40C 0.8499 . ?
O40 H40D 0.8498 . ?
O41 H41C 0.8499 . ?
O41 H41D 0.8501 . ?
O42 H42C 0.8500 . ?
O42 H42D 0.8499 . ?
O43 H43C 0.8501 . ?
O43 H43D 0.8500 . ?
O44 H44C 0.8500 . ?
O44 H44D 0.8498 . ?
C1 C2 1.54(4) . ?
C2 C3 1.62(4) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 C4 1.40(4) . ?
C3 H3 0.9800 . ?
C4 H4C 0.9600 . ?
C4 H4D 0.9600 . ?
C4 H4E 0.9600 . ?
C5 C6 1.51(4) . ?
C6 C7 1.49(4) . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
C7 C8 1.50(4) . ?
C7 H7 0.9800 . ?
C8 H8C 0.9600 . ?
C8 H8D 0.9600 . ?
C8 H8E 0.9600 . ?
C9 C10 1.52(4) . ?
C10 C11 1.48(4) . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C11 C12 1.53(4) . ?
C11 H11 0.9800 . ?
C12 H12C 0.9600 . ?
C12 H12D 0.9600 . ?
C12 H12E 0.9600 . ?
C13 C14 1.58(4) . ?
C14 C15 1.50(4) . ?
C14 H14C 0.9700 . ?
C14 H14D 0.9700 . ?
C15 C16 1.56(3) . ?
C15 H15 0.9800 . ?
C16 H16C 0.9600 . ?
C16 H16D 0.9600 . ?
C16 H2' 0.9600 . ?
C17 C18 1.47(4) . ?
C18 C19 1.50(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.57(4) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.52(4) . ?
C22 C23 1.52(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.44(4) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.53(4) . ?
C26 C27 1.53(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.48(4) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.51(4) . ?
C30 C31 1.55(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.48(4) . ?
C31 H31 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O1 82.1(8) . . ?
O2 Cu1 N3 170.7(9) . . ?
O1 Cu1 N3 89.6(9) . . ?
O2 Cu1 N4 94.6(9) . . ?
O1 Cu1 N4 171.7(10) . . ?
N3 Cu1 N4 94.2(9) . . ?
O3 Cu2 N5 88.3(9) . . ?
O3 Cu2 O4 81.5(8) . . ?
N5 Cu2 O4 169.8(10) . . ?
O3 Cu2 N6 171.7(10) . . ?
N5 Cu2 N6 94.9(10) . . ?
O4 Cu2 N6 95.1(9) . . ?
O5 Cu3 N7 90.6(9) . . ?
O5 Cu3 O6 79.9(8) . . ?
N7 Cu3 O6 170.3(8) . . ?
O5 Cu3 N8 168.8(10) . . ?
N7 Cu3 N8 95.3(10) . . ?
O6 Cu3 N8 94.4(9) . . ?
O7 Cu4 N1 90.7(9) . . ?
O7 Cu4 N2 173.3(9) . . ?
N1 Cu4 N2 91.3(10) . . ?
O7 Cu4 O8 82.0(8) . . ?
N1 Cu4 O8 172.6(10) . . ?
N2 Cu4 O8 96.1(9) . . ?
O9 Cu5 N11 89.3(9) . . ?
O9 Cu5 N12 171.3(10) . . ?
N11 Cu5 N12 95.6(10) . . ?
O9 Cu5 O10 81.4(7) . . ?
N11 Cu5 O10 170.1(9) . . ?
N12 Cu5 O10 94.0(8) . . ?
O11 Cu6 N13 90.4(8) . . ?
O11 Cu6 O12 83.4(8) . . ?
N13 Cu6 O12 173.4(8) . . ?
O11 Cu6 N14 172.6(11) . . ?
N13 Cu6 N14 92.4(10) . . ?
O12 Cu6 N14 94.0(10) . . ?
O13 Cu7 N15 90.1(9) . . ?
O13 Cu7 O14 81.6(8) . . ?
N15 Cu7 O14 171.2(10) . . ?
O13 Cu7 N16 171.3(10) . . ?
N15 Cu7 N16 92.3(10) . . ?
O14 Cu7 N16 96.3(9) . . ?
O15 Cu8 N9 89.9(9) . . ?
O15 Cu8 O16 80.9(8) . . ?
N9 Cu8 O16 170.3(8) . . ?
O15 Cu8 N10 171.6(11) . . ?
N9 Cu8 N10 93.1(10) . . ?
O16 Cu8 N10 96.5(10) . . ?
O7 Er1 O1 68.6(7) . . ?
O7 Er1 O11 86.1(7) . . ?
O1 Er1 O11 82.5(7) . . ?
O7 Er1 O15 142.1(7) . . ?
O1 Er1 O15 146.9(6) . . ?
O11 Er1 O15 106.9(7) . . ?
O7 Er1 O9 147.7(7) . . ?
O1 Er1 O9 87.0(7) . . ?
O11 Er1 O9 69.5(6) . . ?
O15 Er1 O9 68.0(7) . . ?
O7 Er1 O13 82.7(6) . . ?
O1 Er1 O13 140.8(7) . . ?
O11 Er1 O13 69.0(7) . . ?
O15 Er1 O13 69.9(6) . . ?
O9 Er1 O13 106.5(7) . . ?
O7 Er1 O3 106.4(6) . . ?
O1 Er1 O3 68.9(7) . . ?
O11 Er1 O3 140.8(6) . . ?
O15 Er1 O3 86.0(6) . . ?
O9 Er1 O3 82.4(6) . . ?
O13 Er1 O3 147.9(7) . . ?
O7 Er1 O5 70.2(6) . . ?
O1 Er1 O5 107.5(7) . . ?
O11 Er1 O5 147.7(6) . . ?
O15 Er1 O5 81.8(7) . . ?
O9 Er1 O5 140.0(6) . . ?
O13 Er1 O5 85.9(7) . . ?
O3 Er1 O5 69.4(6) . . ?
C1 N1 O1 112(2) . . ?
C1 N1 Cu4 133(2) . . ?
O1 N1 Cu4 111.2(16) . . ?
C3 N2 Cu4 119.0(16) . . ?
C3 N2 H2A 107.6 . . ?
Cu4 N2 H2A 107.6 . . ?
C3 N2 H2B 107.6 . . ?
Cu4 N2 H2B 107.6 . . ?
H2A N2 H2B 107.0 . . ?
C5 N3 O3 115(2) . . ?
C5 N3 Cu1 129(2) . . ?
O3 N3 Cu1 115.1(14) . . ?
C7 N4 Cu1 117.1(18) . . ?
C7 N4 H4A 108.0 . . ?
Cu1 N4 H4A 108.0 . . ?
C7 N4 H4B 108.0 . . ?
Cu1 N4 H4B 108.0 . . ?
H4A N4 H4B 107.3 . . ?
C9 N5 O5 110(2) . . ?
C9 N5 Cu2 127.2(19) . . ?
O5 N5 Cu2 119.7(18) . . ?
C11 N6 Cu2 115.6(16) . . ?
C11 N6 H6A 108.4 . . ?
Cu2 N6 H6A 108.4 . . ?
C11 N6 H6B 108.4 . . ?
Cu2 N6 H6B 108.4 . . ?
H6A N6 H6B 107.4 . . ?
C13 N7 O7 111(2) . . ?
C13 N7 Cu3 130.6(19) . . ?
O7 N7 Cu3 117.5(15) . . ?
C15 N8 Cu3 113.1(18) . . ?
C15 N8 H8A 109.0 . . ?
Cu3 N8 H8A 109.0 . . ?
C15 N8 H8B 109.0 . . ?
Cu3 N8 H8B 109.0 . . ?
H8A N8 H8B 107.8 . . ?
C17 N9 O9 114(2) . . ?
C17 N9 Cu8 130.3(19) . . ?
O9 N9 Cu8 113.7(15) . . ?
C19 N10 Cu8 117.4(19) . . ?
C19 N10 H10A 108.0 . . ?
Cu8 N10 H10A 108.0 . . ?
C19 N10 H10B 108.0 . . ?
Cu8 N10 H10B 108.0 . . ?
H10A N10 H10B 107.2 . . ?
C21 N11 O11 114(2) . . ?
C21 N11 Cu5 128(2) . . ?
O11 N11 Cu5 116.2(15) . . ?
C23 N12 Cu5 114.8(17) . . ?
C23 N12 H12A 108.6 . . ?
Cu5 N12 H12A 108.6 . . ?
C23 N12 H12B 108.6 . . ?
Cu5 N12 H12B 108.6 . . ?
H12A N12 H12B 107.5 . . ?
C25 N13 O13 115(2) . . ?
C25 N13 Cu6 129(2) . . ?
O13 N13 Cu6 114.2(15) . . ?
C27 N14 Cu6 118.2(19) . . ?
C27 N14 H14A 107.8 . . ?
Cu6 N14 H14A 107.8 . . ?
C27 N14 H14B 107.8 . . ?
Cu6 N14 H14B 107.8 . . ?
H14A N14 H14B 107.1 . . ?
C29 N15 O15 107(2) . . ?
C29 N15 Cu7 135(2) . . ?
O15 N15 Cu7 116.0(16) . . ?
C31 N16 Cu7 114.5(18) . . ?
C31 N16 H16A 108.6 . . ?
Cu7 N16 H16A 108.6 . . ?
C31 N16 H16B 108.6 . . ?
Cu7 N16 H16B 108.6 . . ?
H16A N16 H16B 107.6 . . ?
N1 O1 Cu1 110.8(15) . . ?
N1 O1 Er1 122.7(14) . . ?
Cu1 O1 Er1 121.4(9) . . ?
C1 O2 Cu1 109.1(17) . . ?
N3 O3 Cu2 112.9(13) . . ?
N3 O3 Er1 121.5(14) . . ?
Cu2 O3 Er1 122.1(9) . . ?
C5 O4 Cu2 109.3(15) . . ?
N5 O5 Cu3 117.3(16) . . ?
N5 O5 Er1 119.8(14) . . ?
Cu3 O5 Er1 120.8(8) . . ?
C9 O6 Cu3 109.2(17) . . ?
N7 O7 Cu4 113.0(14) . . ?
N7 O7 Er1 120.9(15) . . ?
Cu4 O7 Er1 122.8(9) . . ?
C13 O8 Cu4 108.6(16) . . ?
N9 O9 Cu5 112.4(14) . . ?
N9 O9 Er1 122.9(15) . . ?
Cu5 O9 Er1 120.6(9) . . ?
C17 O10 Cu5 110.0(15) . . ?
N11 O11 Cu6 113.2(13) . . ?
N11 O11 Er1 121.4(13) . . ?
Cu6 O11 Er1 121.3(9) . . ?
C21 O12 Cu6 106.4(17) . . ?
N13 O13 Cu7 112.4(14) . . ?
N13 O13 Er1 122.6(15) . . ?
Cu7 O13 Er1 121.7(8) . . ?
C25 O14 Cu7 108.5(16) . . ?
N15 O15 Cu8 114.0(14) . . ?
N15 O15 Er1 120.1(14) . . ?
Cu8 O15 Er1 122.0(9) . . ?
C29 O16 Cu8 110.4(19) . . ?
H17C O17 H17D 107.4 . . ?
H18D O18 H18E 107.3 . . ?
H19B O19 H19C 110.4 . . ?
H20F O20 H20G 108.1 . . ?
H21B O21 H21C 106.2 . . ?
H22E O22 H22F 108.5 . . ?
H23C O23 H23D 107.4 . . ?
C33 O24 H24 109.5 . . ?
H25C O25 H25D 108.5 . . ?
H26E O26 H26F 108.0 . . ?
H27C O27 H27D 108.1 . . ?
H28F O28 H28G 108.5 . . ?
H29A O29 H29B 109.5 . . ?
H30E O30 H30F 108.6 . . ?
H31C O31 H31D 107.4 . . ?
H32F O32 H32G 108.3 . . ?
H33D O33 H33E 107.9 . . ?
H34C O34 H34D 107.5 . . ?
H35C O35 H35D 108.0 . . ?
H36C O36 H36D 108.5 . . ?
H37C O37 H37D 108.1 . . ?
H38C O38 H38D 108.7 . . ?
H39C O39 H39D 107.8 . . ?
H40C O40 H40D 107.5 . . ?
H41C O41 H41D 108.5 . . ?
H42C O42 H42D 108.7 . . ?
H43C O43 H43D 108.1 . . ?
H44C O44 H44D 108.8 . . ?
N1 C1 O2 125(3) . . ?
N1 C1 C2 121(3) . . ?
O2 C1 C2 114(2) . . ?
C1 C2 C3 114(2) . . ?
C1 C2 H2C 108.7 . . ?
C3 C2 H2C 108.7 . . ?
C1 C2 H2D 108.7 . . ?
C3 C2 H2D 108.7 . . ?
H2C C2 H2D 107.6 . . ?
C4 C3 N2 112(2) . . ?
C4 C3 C2 112(2) . . ?
N2 C3 C2 107(2) . . ?
C4 C3 H3 108.5 . . ?
N2 C3 H3 108.5 . . ?
C2 C3 H3 108.5 . . ?
C3 C4 H4C 109.5 . . ?
C3 C4 H4D 109.5 . . ?
H4C C4 H4D 109.5 . . ?
C3 C4 H4E 109.5 . . ?
H4C C4 H4E 109.5 . . ?
H4D C4 H4E 109.5 . . ?
N3 C5 O4 121(2) . . ?
N3 C5 C6 122(3) . . ?
O4 C5 C6 118(2) . . ?
C7 C6 C5 118(2) . . ?
C7 C6 H6C 107.9 . . ?
C5 C6 H6C 107.9 . . ?
C7 C6 H6D 107.9 . . ?
C5 C6 H6D 107.9 . . ?
H6C C6 H6D 107.2 . . ?
N4 C7 C6 113(2) . . ?
N4 C7 C8 112(2) . . ?
C6 C7 C8 109(2) . . ?
N4 C7 H7 107.4 . . ?
C6 C7 H7 107.4 . . ?
C8 C7 H7 107.4 . . ?
C7 C8 H8C 109.5 . . ?
C7 C8 H8D 109.5 . . ?
H8C C8 H8D 109.5 . . ?
C7 C8 H8E 109.5 . . ?
H8C C8 H8E 109.5 . . ?
H8D C8 H8E 109.5 . . ?
O6 C9 N5 122(2) . . ?
O6 C9 C10 118(2) . . ?
N5 C9 C10 120(2) . . ?
C11 C10 C9 120(3) . . ?
C11 C10 H10C 107.4 . . ?
C9 C10 H10C 107.4 . . ?
C11 C10 H10D 107.4 . . ?
C9 C10 H10D 107.4 . . ?
H10C C10 H10D 106.9 . . ?
C10 C11 N6 113(2) . . ?
C10 C11 C12 112(2) . . ?
N6 C11 C12 112(2) . . ?
C10 C11 H11 106.3 . . ?
N6 C11 H11 106.3 . . ?
C12 C11 H11 106.3 . . ?
C11 C12 H12C 109.5 . . ?
C11 C12 H12D 109.5 . . ?
H12C C12 H12D 109.5 . . ?
C11 C12 H12E 109.5 . . ?
H12C C12 H12E 109.5 . . ?
H12D C12 H12E 109.5 . . ?
O8 C13 N7 125(2) . . ?
O8 C13 C14 117(2) . . ?
N7 C13 C14 118(2) . . ?
C15 C14 C13 114(2) . . ?
C15 C14 H14C 108.7 . . ?
C13 C14 H14C 108.7 . . ?
C15 C14 H14D 108.7 . . ?
C13 C14 H14D 108.7 . . ?
H14C C14 H14D 107.6 . . ?
N8 C15 C14 116(2) . . ?
N8 C15 C16 109(2) . . ?
C14 C15 C16 105(2) . . ?
N8 C15 H15 108.8 . . ?
C14 C15 H15 108.8 . . ?
C16 C15 H15 108.8 . . ?
C15 C16 H16C 109.5 . . ?
C15 C16 H16D 109.5 . . ?
H16C C16 H16D 109.5 . . ?
C15 C16 H2' 109.5 . . ?
H16C C16 H2' 109.5 . . ?
H16D C16 H2' 109.5 . . ?
O10 C17 N9 122(2) . . ?
O10 C17 C18 120(2) . . ?
N9 C17 C18 118(3) . . ?
C17 C18 C19 120(2) . . ?
C17 C18 H18A 107.3 . . ?
C19 C18 H18A 107.3 . . ?
C17 C18 H18B 107.3 . . ?
C19 C18 H18B 107.3 . . ?
H18A C18 H18B 106.9 . . ?
N10 C19 C18 114(2) . . ?
N10 C19 C20 116(2) . . ?
C18 C19 C20 110(2) . . ?
N10 C19 H19 105.4 . . ?
C18 C19 H19 105.4 . . ?
C20 C19 H19 105.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N11 C21 O12 122(3) . . ?
N11 C21 C22 123(2) . . ?
O12 C21 C22 115(2) . . ?
C21 C22 C23 114(2) . . ?
C21 C22 H22A 108.7 . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
C23 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 C22 109(3) . . ?
C24 C23 N12 111(2) . . ?
C22 C23 N12 111(2) . . ?
C24 C23 H23 108.7 . . ?
C22 C23 H23 108.7 . . ?
N12 C23 H23 108.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N13 C25 O14 122(2) . . ?
N13 C25 C26 121(3) . . ?
O14 C25 C26 117(3) . . ?
C25 C26 C27 114(3) . . ?
C25 C26 H26A 108.8 . . ?
C27 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
C27 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
N14 C27 C28 112(3) . . ?
N14 C27 C26 110(2) . . ?
C28 C27 C26 113(3) . . ?
N14 C27 H27 107.2 . . ?
C28 C27 H27 107.2 . . ?
C26 C27 H27 107.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O16 C29 N15 127(3) . . ?
O16 C29 C30 118(3) . . ?
N15 C29 C30 115(2) . . ?
C29 C30 C31 116(2) . . ?
C29 C30 H30A 108.2 . . ?
C31 C30 H30A 108.2 . . ?
C29 C30 H30B 108.2 . . ?
C31 C30 H30B 108.2 . . ?
H30A C30 H30B 107.3 . . ?
C32 C31 N16 109(2) . . ?
C32 C31 C30 111(2) . . ?
N16 C31 C30 110(2) . . ?
C32 C31 H31 108.9 . . ?
N16 C31 H31 108.9 . . ?
C30 C31 H31 108.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O24 C33 H33A 109.5 . . ?
O24 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O24 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_refine_diff_density_max         3.611
_refine_diff_density_min         -2.212
_refine_diff_density_rms         0.322



####################################################################### 
# 
# 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_sq
_audit_block_doi                 10.5517/ccdc.csd.cc25g04t
_database_code_depnum_ccdc_archive 'CCDC 2009455'
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H120 Cl3 Cu8 N16 O43 Yb'
_chemical_formula_weight         2217.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.3776(3)
_cell_length_b                   20.6630(6)
_cell_length_c                   18.5000(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.659(3)
_cell_angle_gamma                90
_cell_volume                     4328.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(11)
_cell_measurement_reflns_used    16423
_cell_measurement_theta_min      4.2870
_cell_measurement_theta_max      71.2860

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_F_000             2254
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    5.655
_shelx_estimated_absorpt_T_min   0.356
_shelx_estimated_absorpt_T_max   0.550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.32199
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(11)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26482
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.904
_diffrn_reflns_theta_max         66.045
_diffrn_reflns_theta_full        66.045
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             12282
_reflns_number_gt                11227
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12282
_refine_ls_number_parameters     963
_refine_ls_number_restraints     2490
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.1161
_refine_ls_wR_factor_ref         0.3049
_refine_ls_wR_factor_gt          0.2948
_refine_ls_goodness_of_fit_ref   1.397
_refine_ls_restrained_S_all      1.330
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl3 Cl 0.2543(5) 0.3059(6) 0.2496(3) 0.0449(13) Uani 1 1 d D U . . .
Cu1 Cu 0.0202(3) -0.07290(15) 0.19952(15) 0.0275(7) Uani 1 1 d . U . . .
Cu2 Cu -0.0066(3) -0.29217(15) 0.17350(16) 0.0267(7) Uani 1 1 d . U . . .
Cu3 Cu 0.2162(3) -0.31873(15) 0.39072(15) 0.0262(6) Uani 1 1 d . U . . .
Cu4 Cu 0.2393(3) -0.09905(16) 0.41828(15) 0.0270(7) Uani 1 1 d . U . . .
Cu5 Cu 0.3016(3) -0.05512(15) 0.13383(15) 0.0286(7) Uani 1 1 d . U . . .
Cu6 Cu 0.5132(3) -0.11955(16) 0.34460(16) 0.0297(7) Uani 1 1 d . U . . .
Cu7 Cu 0.4571(3) -0.33090(16) 0.27751(17) 0.0314(7) Uani 1 1 d . U . . .
Cu8 Cu 0.2374(3) -0.26713(16) 0.06970(15) 0.0297(7) Uani 1 1 d . U . . .
Yb1 Yb 0.24861(7) -0.19426(8) 0.25079(4) 0.0174(3) Uani 1 1 d . U . . .
Cl1 Cl 0.9531(5) 0.6049(3) 0.9503(3) 0.0205(11) Uani 0.738(9) 1 d . U P A 1
Cl2 Cl 0.5456(6) 0.0077(3) 0.5519(3) 0.0250(12) Uani 0.727(10) 1 d . U P B 1
Cl1' Cl 0.997(2) 0.5555(14) 0.9983(11) 0.0205(11) Uani 0.262(9) 1 d . U P A 2
Cl2' Cl 0.497(2) 0.0559(14) 0.4993(11) 0.0250(12) Uani 0.273(10) 1 d . U P B 2
N1 N 0.1665(15) -0.0631(9) 0.3284(9) 0.026(3) Uani 1 1 d . U . . .
N2 N 0.2634(17) -0.0142(9) 0.4673(9) 0.029(3) Uani 1 1 d . U . . .
H2A H 0.205191 -0.008204 0.495362 0.035 Uiso 1 1 calc R U . . .
H2B H 0.330585 -0.015899 0.496248 0.035 Uiso 1 1 calc R U . . .
N3 N -0.0035(15) -0.1578(9) 0.1575(9) 0.025(3) Uani 1 1 d . U . . .
N4 N -0.0812(18) -0.0302(11) 0.1200(10) 0.041(4) Uani 1 1 d . U . . .
H4A H -0.149674 -0.019730 0.136345 0.049 Uiso 1 1 calc R U . . .
H4B H -0.046433 0.006379 0.108147 0.049 Uiso 1 1 calc R U . . .
N5 N 0.0976(15) -0.3288(9) 0.2515(9) 0.026(3) Uani 1 1 d . U . . .
N6 N -0.0628(16) -0.3807(9) 0.1366(10) 0.031(3) Uani 1 1 d . U . . .
H6A H -0.133567 -0.388240 0.151507 0.037 Uiso 1 1 calc R U . . .
H6B H -0.071451 -0.379779 0.088289 0.037 Uiso 1 1 calc R U . . .
N7 N 0.2648(15) -0.2331(9) 0.4223(9) 0.026(3) Uani 1 1 d . U . . .
N8 N 0.2915(15) -0.3641(9) 0.4819(8) 0.027(3) Uani 1 1 d . U . . .
H8A H 0.235302 -0.374389 0.510064 0.032 Uiso 1 1 calc R U . . .
H8B H 0.325239 -0.400616 0.469075 0.032 Uiso 1 1 calc R U . . .
N9 N 0.2230(15) -0.1714(8) 0.0759(8) 0.022(3) Uani 1 1 d . U . . .
N10 N 0.1575(19) -0.2702(11) -0.0300(11) 0.040(4) Uani 1 1 d . U . . .
H10A H 0.212252 -0.275908 -0.060675 0.048 Uiso 1 1 calc R U . . .
H10B H 0.110654 -0.304796 -0.033631 0.048 Uiso 1 1 calc R U . . .
N11 N 0.3794(14) -0.0559(8) 0.2329(8) 0.022(3) Uani 1 1 d . U . . .
N12 N 0.3094(19) 0.0398(10) 0.1246(10) 0.036(4) Uani 1 1 d . U . . .
H12A H 0.368163 0.049858 0.098223 0.043 Uiso 1 1 calc R U . . .
H12B H 0.242495 0.053744 0.100558 0.043 Uiso 1 1 calc R U . . .
N13 N 0.5031(14) -0.2119(8) 0.3493(8) 0.024(3) Uani 1 1 d . U . . .
N14 N 0.6252(16) -0.1152(10) 0.4366(10) 0.034(3) Uani 1 1 d . U . . .
H14A H 0.697134 -0.106371 0.424186 0.041 Uiso 1 1 calc R U . . .
H14B H 0.603463 -0.082134 0.463077 0.041 Uiso 1 1 calc R U . . .
N15 N 0.3486(15) -0.3303(9) 0.1906(8) 0.026(3) Uani 1 1 d . U . . .
N16 N 0.4755(17) -0.4272(9) 0.2746(10) 0.035(4) Uani 1 1 d . U . . .
H16A H 0.542572 -0.436188 0.255673 0.042 Uiso 1 1 calc R U . . .
H16B H 0.482601 -0.441905 0.320057 0.042 Uiso 1 1 calc R U . . .
O1 O 0.1320(13) -0.1059(8) 0.2712(8) 0.031(2) Uani 1 1 d . U . . .
O2 O 0.0512(14) 0.0050(8) 0.2559(8) 0.033(3) Uani 1 1 d . U . . .
O3 O 0.0580(12) -0.2094(7) 0.1952(7) 0.026(2) Uani 1 1 d . U . . .
O4 O -0.1014(13) -0.2424(8) 0.0983(8) 0.031(3) Uani 1 1 d . U . . .
O5 O 0.1635(12) -0.2855(7) 0.2979(7) 0.023(2) Uani 1 1 d . U . . .
O6 O 0.1572(14) -0.3957(8) 0.3446(8) 0.032(3) Uani 1 1 d . U . . .
O7 O 0.2347(13) -0.1827(8) 0.3729(7) 0.031(2) Uani 1 1 d . U . . .
O8 O 0.3092(13) -0.1494(8) 0.5009(7) 0.031(3) Uani 1 1 d . U . . .
O9 O 0.2718(12) -0.1450(7) 0.1408(7) 0.027(2) Uani 1 1 d . U . . .
O10 O 0.2281(14) -0.0689(7) 0.0350(7) 0.031(3) Uani 1 1 d . U . . .
O11 O 0.3918(13) -0.1185(7) 0.2647(8) 0.031(2) Uani 1 1 d . U . . .
O12 O 0.5124(13) -0.0246(7) 0.3278(7) 0.030(3) Uani 1 1 d . U . . .
O13 O 0.4258(12) -0.2431(7) 0.2919(8) 0.029(2) Uani 1 1 d . U . . .
O14 O 0.5686(13) -0.3181(7) 0.3636(8) 0.033(3) Uani 1 1 d . U . . .
O15 O 0.3026(13) -0.2693(7) 0.1669(7) 0.027(2) Uani 1 1 d . U . . .
O16 O 0.2710(15) -0.3587(8) 0.0759(8) 0.035(3) Uani 1 1 d . U . . .
O17 O 0.739(3) 0.8584(13) 0.2723(19) 0.115(8) Uani 1 1 d . U . . .
H17C H 0.802003 0.861726 0.300835 0.138 Uiso 1 1 d R U . . .
H17D H 0.737513 0.820255 0.254894 0.138 Uiso 1 1 d R U . . .
O18 O 0.437(3) 0.752(2) 0.021(2) 0.157(12) Uani 1 1 d . U . . .
H18D H 0.470639 0.716184 0.013201 0.188 Uiso 1 1 d R U . . .
H18E H 0.478459 0.771395 0.054271 0.188 Uiso 1 1 d R U . . .
O19 O 0.4850(19) 0.4199(16) 0.9093(14) 0.108(9) Uani 1 1 d . U . . .
H19B H 0.459744 0.381612 0.900988 0.129 Uiso 1 1 d R U . . .
H19C H 0.455354 0.435672 0.945878 0.129 Uiso 1 1 d R U . . .
O20 O -0.1571(18) -0.2722(10) 0.2544(10) 0.059(4) Uani 1 1 d . U . . .
H20F H -0.156519 -0.297792 0.290440 0.070 Uiso 1 1 d R U . . .
H20G H -0.224239 -0.275112 0.230200 0.070 Uiso 1 1 d R U . . .
O21 O 0.032(2) 0.8788(17) 0.4565(17) 0.091(8) Uani 1 1 d . U . . .
H21B H 0.039543 0.846990 0.485616 0.109 Uiso 1 1 d R U . . .
H21C H -0.011457 0.865690 0.419526 0.109 Uiso 1 1 d R U . . .
O22 O 0.293(2) 0.3203(13) 0.0973(10) 0.082(6) Uani 1 1 d D U . . .
H22E H 0.272270 0.286179 0.073911 0.098 Uiso 1 1 d R U . . .
H22F H 0.280511 0.314939 0.141461 0.098 Uiso 1 1 d R U . . .
O23 O 0.9693(18) 0.2684(11) 0.4193(11) 0.082(7) Uani 1 1 d . U . . .
H23C H 0.975072 0.252770 0.377334 0.098 Uiso 1 1 d R U . . .
H23D H 1.037721 0.267420 0.442124 0.098 Uiso 1 1 d R U . . .
O24 O 0.475(3) 0.3384(17) 0.3584(16) 0.152(13) Uani 1 1 d D U . . .
H24 H 0.432526 0.369251 0.345949 0.182 Uiso 1 1 calc R U . . .
O25 O 0.990(3) 0.8103(13) 0.3392(11) 0.081(7) Uani 1 1 d . U . . .
H25C H 1.035971 0.833509 0.316073 0.097 Uiso 1 1 d R U . . .
H25D H 0.952271 0.785049 0.309273 0.097 Uiso 1 1 d R U . . .
O26 O 0.631(3) 0.487(2) 0.063(2) 0.119(10) Uani 1 1 d . U . . .
H26E H 0.580519 0.456654 0.064700 0.143 Uiso 1 1 d R U . . .
H26F H 0.680010 0.475264 0.033220 0.143 Uiso 1 1 d R U . . .
O27 O 0.9835(18) 0.1257(10) 0.2103(12) 0.065(5) Uani 1 1 d . U . . .
H27C H 1.001478 0.089200 0.229389 0.078 Uiso 1 1 d R U . . .
H27D H 0.997699 0.124410 0.166060 0.078 Uiso 1 1 d R U . . .
O28 O 0.118(2) 0.1971(11) 0.3040(10) 0.071(5) Uani 1 1 d D U . . .
H28F H 0.077508 0.175995 0.270813 0.086 Uiso 1 1 d R U . . .
H28G H 0.153618 0.227505 0.284292 0.086 Uiso 1 1 d R U . . .
O29 O 0.080(2) 0.4008(11) 0.2962(13) 0.076(6) Uani 1 1 d D U . . .
H29A H 0.131224 0.374008 0.283357 0.092 Uiso 1 1 d R U . . .
H29B H 0.013084 0.391798 0.274647 0.115 Uiso 1 1 d R U . . .
O30 O 0.8027(18) 0.6298(14) 0.3636(12) 0.078(7) Uani 1 1 d . U . . .
H30E H 0.736473 0.648436 0.365544 0.093 Uiso 1 1 d R U . . .
H30F H 0.856483 0.653936 0.384005 0.093 Uiso 1 1 d R U . . .
O31 O 0.841(2) -0.2944(10) 0.5748(12) 0.119(8) Uani 1 1 d D U . . .
H31C H 0.892940 -0.315783 0.600455 0.143 Uiso 1 1 d R U . . .
H31D H 0.814200 -0.265734 0.601995 0.143 Uiso 1 1 d DR U . . .
O32 O 0.0091(19) 0.7011(12) 0.4299(11) 0.077(7) Uani 1 1 d . U . . .
H32F H 0.015705 0.714396 0.473592 0.093 Uiso 1 1 d R U . . .
H32G H -0.003405 0.733586 0.402123 0.093 Uiso 1 1 d R U . . .
O33 O 0.863(3) 0.5103(18) 0.4041(17) 0.105(9) Uani 1 1 d . U . . .
H33D H 0.877114 0.539739 0.373875 0.126 Uiso 1 1 d R U . . .
H33E H 0.835964 0.477639 0.380155 0.126 Uiso 1 1 d R U . . .
O34 O 0.883(3) 0.0989(17) 0.4184(17) 0.109(8) Uani 1 1 d D U . . .
H34C H 0.848897 0.062686 0.411143 0.130 Uiso 1 1 d R U . . .
H34D H 0.870547 0.121016 0.379723 0.130 Uiso 1 1 d R U . . .
O35 O 0.626(2) 0.6973(14) 0.1917(17) 0.105(9) Uani 1 1 d . U . . .
H35C H 0.595948 0.734973 0.186427 0.126 Uiso 1 1 d R U . . .
H35D H 0.621978 0.679463 0.150177 0.126 Uiso 1 1 d R U . . .
O36 O 0.2993(18) 0.0500(11) 0.8063(14) 0.084(8) Uani 1 1 d . U . . .
H36C H 0.320107 0.031921 0.846754 0.101 Uiso 1 1 d R U . . .
H36D H 0.322578 0.089061 0.808353 0.101 Uiso 1 1 d R U . . .
O37 O 0.496(3) 0.3770(19) 0.0615(18) 0.106(8) Uani 1 1 d . U . . .
H37C H 0.432345 0.364340 0.077620 0.128 Uiso 1 1 d R U . . .
H37D H 0.523344 0.345881 0.038090 0.128 Uiso 1 1 d R U . . .
O38 O 0.311(3) 0.5034(16) 0.8392(16) 0.078(10) Uani 0.5 1 d . U P . .
H38C H 0.369780 0.480425 0.855420 0.094 Uiso 0.5 1 d R U P . .
H38D H 0.306501 0.502894 0.793101 0.094 Uiso 0.5 1 d R U P . .
O39 O 0.479(3) 0.8216(17) 0.169(2) 0.143(9) Uani 1 1 d . U . . .
H39C H 0.411373 0.837337 0.155987 0.172 Uiso 1 1 d R U . . .
H39D H 0.475954 0.803006 0.209497 0.172 Uiso 1 1 d R U . . .
O40 O 0.392(4) 0.5714(17) 0.951(3) 0.110(12) Uani 0.5 1 d . U P . .
H40C H 0.429874 0.535906 0.953843 0.132 Uiso 0.5 1 d R U P . .
H40D H 0.338512 0.568316 0.916173 0.132 Uiso 0.5 1 d R U P . .
O41 O 0.756(3) 0.0259(13) 0.3193(12) 0.095(6) Uani 1 1 d D U . . .
H41C H 0.759256 0.060524 0.294808 0.113 Uiso 1 1 d R U . . .
H41D H 0.683976 0.015364 0.320358 0.113 Uiso 1 1 d R U . . .
O42 O 0.442(2) 0.146(2) 0.980(3) 0.21(2) Uani 1 1 d . U . . .
H42C H 0.480764 0.119411 1.007831 0.247 Uiso 1 1 d R U . . .
H42D H 0.383084 0.159401 1.001561 0.247 Uiso 1 1 d R U . . .
O43 O 0.766(2) 0.1313(14) 0.2202(16) 0.132(9) Uani 1 1 d D U . . .
H43C H 0.837420 0.135124 0.211803 0.159 Uiso 1 1 d R U . . .
H43D H 0.737156 0.098244 0.197483 0.159 Uiso 1 1 d R U . . .
O44 O 0.2269(15) 0.2133(10) 0.0172(9) 0.054(5) Uani 1 1 d . U . . .
H44C H 0.190706 0.236108 -0.016065 0.064 Uiso 1 1 d R U . . .
H44D H 0.209515 0.173739 0.009405 0.064 Uiso 1 1 d R U . . .
C1 C 0.1203(19) -0.0075(11) 0.3135(11) 0.029(3) Uani 1 1 d . U . . .
C2 C 0.143(2) 0.0496(13) 0.3672(13) 0.040(4) Uani 1 1 d . U . . .
H2C H 0.079968 0.051268 0.398513 0.048 Uiso 1 1 calc R U . . .
H2D H 0.141533 0.089638 0.339745 0.048 Uiso 1 1 calc R U . . .
C3 C 0.2684(19) 0.0453(11) 0.4176(10) 0.028(3) Uani 1 1 d . U . . .
H3 H 0.333242 0.040420 0.386843 0.034 Uiso 1 1 calc R U . . .
C4 C 0.289(3) 0.1001(12) 0.4633(13) 0.052(6) Uani 1 1 d . U . . .
H4C H 0.216201 0.113169 0.481270 0.078 Uiso 1 1 calc R U . . .
H4D H 0.318903 0.135011 0.436167 0.078 Uiso 1 1 calc R U . . .
H4E H 0.345546 0.089330 0.503445 0.078 Uiso 1 1 calc R U . . .
C5 C -0.0814(16) -0.1785(9) 0.1112(10) 0.022(3) Uani 1 1 d . U . . .
C6 C -0.1600(18) -0.1324(11) 0.0665(12) 0.030(4) Uani 1 1 d . U . . .
H6C H -0.184479 -0.152478 0.020073 0.035 Uiso 1 1 calc R U . . .
H6D H -0.230338 -0.124802 0.090913 0.035 Uiso 1 1 calc R U . . .
C7 C -0.105(2) -0.0704(12) 0.0536(12) 0.036(4) Uani 1 1 d . U . . .
H7 H -0.029951 -0.078702 0.033592 0.044 Uiso 1 1 calc R U . . .
C8 C -0.188(2) -0.0316(14) -0.0047(12) 0.043(6) Uani 1 1 d . U . . .
H8C H -0.225369 -0.061168 -0.039665 0.065 Uiso 1 1 calc R U . . .
H8D H -0.140937 -0.001248 -0.028937 0.065 Uiso 1 1 calc R U . . .
H8E H -0.246418 -0.008723 0.018921 0.065 Uiso 1 1 calc R U . . .
C9 C 0.0942(18) -0.3853(10) 0.2817(10) 0.024(3) Uani 1 1 d . U . . .
C10 C 0.0340(19) -0.4430(11) 0.2389(12) 0.030(4) Uani 1 1 d . U . . .
H10C H 0.082250 -0.481277 0.248905 0.036 Uiso 1 1 calc R U . . .
H10D H -0.041754 -0.450995 0.257041 0.036 Uiso 1 1 calc R U . . .
C11 C 0.0149(17) -0.4343(11) 0.1599(11) 0.027(3) Uani 1 1 d . U . . .
H11 H 0.091985 -0.425169 0.142763 0.033 Uiso 1 1 calc R U . . .
C12 C -0.028(2) -0.4987(11) 0.1256(13) 0.038(5) Uani 1 1 d . U . . .
H12C H 0.029820 -0.531607 0.137674 0.058 Uiso 1 1 calc R U . . .
H12D H -0.040739 -0.493957 0.073834 0.058 Uiso 1 1 calc R U . . .
H12E H -0.101267 -0.510799 0.144019 0.058 Uiso 1 1 calc R U . . .
C13 C 0.3004(18) -0.2092(11) 0.4849(10) 0.027(3) Uani 1 1 d . U . . .
C14 C 0.3377(18) -0.2579(10) 0.5460(10) 0.024(3) Uani 1 1 d . U . . .
H14C H 0.401201 -0.238580 0.577720 0.028 Uiso 1 1 calc R U . . .
H14D H 0.271431 -0.263956 0.574525 0.028 Uiso 1 1 calc R U . . .
C15 C 0.3788(18) -0.3247(11) 0.5227(11) 0.030(4) Uani 1 1 d . U . . .
H15 H 0.441779 -0.317155 0.491232 0.036 Uiso 1 1 calc R U . . .
C16 C 0.438(2) -0.3575(15) 0.5929(15) 0.049(6) Uani 1 1 d . U . . .
H16C H 0.395112 -0.346060 0.633348 0.073 Uiso 1 1 calc R U . . .
H16D H 0.518008 -0.343066 0.601911 0.073 Uiso 1 1 calc R U . . .
H2' H 0.436338 -0.403651 0.586792 0.073 Uiso 1 1 calc R U . . .
C17 C 0.2036(18) -0.1323(11) 0.0232(11) 0.027(3) Uani 1 1 d . U . . .
C18 C 0.152(2) -0.1534(11) -0.0487(11) 0.033(4) Uani 1 1 d . U . . .
H18A H 0.101872 -0.118829 -0.069202 0.039 Uiso 1 1 calc R U . . .
H18B H 0.216449 -0.157914 -0.079239 0.039 Uiso 1 1 calc R U . . .
C19 C 0.0850(19) -0.2121(12) -0.0544(11) 0.034(4) Uani 1 1 d . U . . .
H19 H 0.024764 -0.207756 -0.020353 0.041 Uiso 1 1 calc R U . . .
C20 C 0.016(2) -0.2225(13) -0.1314(12) 0.041(5) Uani 1 1 d . U . . .
H20A H 0.071518 -0.232166 -0.165952 0.061 Uiso 1 1 calc R U . . .
H20B H -0.026466 -0.183870 -0.145919 0.061 Uiso 1 1 calc R U . . .
H20C H -0.037912 -0.257880 -0.129338 0.061 Uiso 1 1 calc R U . . .
C21 C 0.440(2) -0.0139(12) 0.2660(11) 0.031(3) Uani 1 1 d . U . . .
C22 C 0.440(2) 0.0569(12) 0.2412(12) 0.038(4) Uani 1 1 d . U . . .
H22A H 0.451362 0.084749 0.283482 0.045 Uiso 1 1 calc R U . . .
H22B H 0.506302 0.063731 0.212616 0.045 Uiso 1 1 calc R U . . .
C23 C 0.328(2) 0.0751(11) 0.1968(11) 0.033(4) Uani 1 1 d . U . . .
H23 H 0.261194 0.066130 0.224828 0.039 Uiso 1 1 calc R U . . .
C24 C 0.329(3) 0.1475(13) 0.1787(15) 0.048(6) Uani 1 1 d . U . . .
H24A H 0.269736 0.169315 0.202724 0.072 Uiso 1 1 calc R U . . .
H24B H 0.314136 0.153332 0.127163 0.072 Uiso 1 1 calc R U . . .
H24C H 0.405507 0.165284 0.194958 0.072 Uiso 1 1 calc R U . . .
C25 C 0.5741(19) -0.2534(12) 0.3820(11) 0.029(3) Uani 1 1 d . U . . .
C26 C 0.665(2) -0.2293(12) 0.4398(12) 0.038(4) Uani 1 1 d . U . . .
H26A H 0.685704 -0.264814 0.472768 0.046 Uiso 1 1 calc R U . . .
H26B H 0.734849 -0.217924 0.416798 0.046 Uiso 1 1 calc R U . . .
C27 C 0.633(2) -0.1738(12) 0.4831(12) 0.036(4) Uani 1 1 d . U . . .
H27 H 0.553412 -0.182071 0.496536 0.043 Uiso 1 1 calc R U . . .
C28 C 0.710(2) -0.1647(12) 0.5519(14) 0.048(6) Uani 1 1 d D U . . .
H28A H 0.789461 -0.175972 0.544758 0.072 Uiso 1 1 calc DR U . . .
H28B H 0.682272 -0.191991 0.588826 0.072 Uiso 1 1 calc DR U . . .
H28C H 0.706506 -0.120299 0.566868 0.072 Uiso 1 1 calc R U . . .
C29 C 0.323(2) -0.3750(12) 0.1400(12) 0.032(3) Uani 1 1 d . U . . .
C30 C 0.363(2) -0.4427(11) 0.1515(11) 0.032(4) Uani 1 1 d . U . . .
H30A H 0.438195 -0.448089 0.131766 0.039 Uiso 1 1 calc R U . . .
H30B H 0.306380 -0.471073 0.124628 0.039 Uiso 1 1 calc R U . . .
C31 C 0.376(2) -0.4637(11) 0.2321(12) 0.035(4) Uani 1 1 d . U . . .
H31 H 0.302331 -0.455677 0.253421 0.041 Uiso 1 1 calc R U . . .
C32 C 0.407(2) -0.5356(12) 0.2377(13) 0.040(5) Uani 1 1 d . U . . .
H32A H 0.450259 -0.547783 0.197996 0.060 Uiso 1 1 calc R U . . .
H32B H 0.334995 -0.560388 0.235798 0.060 Uiso 1 1 calc R U . . .
H32C H 0.453426 -0.543817 0.282789 0.060 Uiso 1 1 calc R U . . .
C33 C 0.467(2) 0.2912(11) 0.3017(11) 0.039(5) Uani 1 1 d D U . . .
H33A H 0.499484 0.250935 0.320438 0.058 Uiso 1 1 calc R U . . .
H33B H 0.510909 0.305809 0.263033 0.058 Uiso 1 1 calc R U . . .
H33C H 0.385928 0.285123 0.283673 0.058 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.873(15) . ?
Cu1 N3 1.927(18) . ?
Cu1 O2 1.932(16) . ?
Cu1 N4 1.98(2) . ?
Cu1 Yb1 3.668(3) . ?
Cu2 O3 1.888(14) . ?
Cu2 N5 1.929(16) . ?
Cu2 O4 1.965(15) . ?
Cu2 N6 2.034(19) . ?
Cu2 O20 2.419(18) . ?
Cu2 Yb1 3.708(3) . ?
Cu3 O5 1.892(13) . ?
Cu3 O6 1.896(16) . ?
Cu3 N7 1.927(18) . ?
Cu3 N8 2.042(16) . ?
Cu3 Yb1 3.693(3) . ?
Cu4 O7 1.920(16) . ?
Cu4 N1 1.931(17) . ?
Cu4 O8 1.952(15) . ?
Cu4 N2 1.981(18) . ?
Cu4 Yb1 3.681(3) . ?
Cu5 O9 1.894(15) . ?
Cu5 O10 1.955(14) . ?
Cu5 N11 1.956(15) . ?
Cu5 N12 1.97(2) . ?
Cu5 Yb1 3.684(3) . ?
Cu6 N13 1.915(18) . ?
Cu6 O11 1.922(14) . ?
Cu6 O12 1.986(16) . ?
Cu6 N14 2.025(18) . ?
Cu6 Yb1 3.665(3) . ?
Cu7 O13 1.872(15) . ?
Cu7 N15 1.928(16) . ?
Cu7 O14 1.954(14) . ?
Cu7 N16 2.00(2) . ?
Cu7 Yb1 3.689(3) . ?
Cu8 O15 1.877(13) . ?
Cu8 O16 1.932(16) . ?
Cu8 N10 1.98(2) . ?
Cu8 N9 1.989(17) . ?
Cu8 Yb1 3.664(3) . ?
Yb1 O11 2.256(14) . ?
Yb1 O7 2.292(13) . ?
Yb1 O1 2.310(15) . ?
Yb1 O9 2.314(13) . ?
Yb1 O13 2.315(13) . ?
Yb1 O15 2.318(14) . ?
Yb1 O5 2.326(14) . ?
Yb1 O3 2.328(13) . ?
N1 C1 1.28(3) . ?
N1 O1 1.41(2) . ?
N2 C3 1.54(3) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N3 C5 1.25(3) . ?
N3 O3 1.42(2) . ?
N4 C7 1.49(3) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N5 C9 1.30(3) . ?
N5 O5 1.40(2) . ?
N6 C11 1.45(3) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N7 C13 1.29(3) . ?
N7 O7 1.41(2) . ?
N8 C15 1.44(3) . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
N9 C17 1.27(3) . ?
N9 O9 1.38(2) . ?
N10 C19 1.50(3) . ?
N10 H10A 0.8900 . ?
N10 H10B 0.8900 . ?
N11 C21 1.23(3) . ?
N11 O11 1.42(2) . ?
N12 C23 1.52(3) . ?
N12 H12A 0.8900 . ?
N12 H12B 0.8900 . ?
N13 C25 1.29(3) . ?
N13 O13 1.46(2) . ?
N14 C27 1.48(3) . ?
N14 H14A 0.8900 . ?
N14 H14B 0.8900 . ?
N15 C29 1.33(3) . ?
N15 O15 1.42(2) . ?
N16 C31 1.51(3) . ?
N16 H16A 0.8900 . ?
N16 H16B 0.8900 . ?
O2 C1 1.29(3) . ?
O4 C5 1.36(3) . ?
O6 C9 1.32(2) . ?
O8 C13 1.27(3) . ?
O10 C17 1.35(3) . ?
O12 C21 1.36(3) . ?
O14 C25 1.38(3) . ?
O16 C29 1.32(3) . ?
O17 H17C 0.8482 . ?
O17 H17D 0.8498 . ?
O18 H18D 0.8504 . ?
O18 H18E 0.8482 . ?
O19 H19B 0.8496 . ?
O19 H19C 0.8510 . ?
O20 H20F 0.8497 . ?
O20 H20G 0.8483 . ?
O21 H21B 0.8494 . ?
O21 H21C 0.8482 . ?
O22 H22E 0.8494 . ?
O22 H22F 0.8503 . ?
O23 H23C 0.8499 . ?
O23 H23D 0.8484 . ?
O24 C33 1.427(13) . ?
O24 H24 0.8200 . ?
O25 H25C 0.8511 . ?
O25 H25D 0.8487 . ?
O26 H26E 0.8501 . ?
O26 H26F 0.8515 . ?
O27 H27C 0.8495 . ?
O27 H27D 0.8506 . ?
O28 H28F 0.8485 . ?
O28 H28G 0.8507 . ?
O29 H29A 0.8506 . ?
O29 H29B 0.8484 . ?
O30 H30E 0.8503 . ?
O30 H30F 0.8489 . ?
O31 H31C 0.8486 . ?
O31 H31D 0.8507 . ?
O32 H32F 0.8496 . ?
O32 H32G 0.8496 . ?
O33 H33D 0.8503 . ?
O33 H33E 0.8493 . ?
O34 H34C 0.8496 . ?
O34 H34D 0.8494 . ?
O35 H35C 0.8498 . ?
O35 H35D 0.8497 . ?
O36 H36C 0.8489 . ?
O36 H36D 0.8499 . ?
O37 H37C 0.8511 . ?
O37 H37D 0.8505 . ?
O38 H38C 0.8489 . ?
O38 H38D 0.8497 . ?
O39 H39C 0.8492 . ?
O39 H39D 0.8499 . ?
O40 H40C 0.8498 . ?
O40 H40D 0.8478 . ?
O41 H41C 0.8498 . ?
O41 H41D 0.8503 . ?
O42 H42C 0.8487 . ?
O42 H42D 0.8513 . ?
O43 H43C 0.8509 . ?
O43 H43D 0.8492 . ?
O44 H44C 0.8486 . ?
O44 H44D 0.8495 . ?
C1 C2 1.55(3) . ?
C2 C3 1.62(3) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 C4 1.42(3) . ?
C3 H3 0.9800 . ?
C4 H4C 0.9600 . ?
C4 H4D 0.9600 . ?
C4 H4E 0.9600 . ?
C5 C6 1.50(3) . ?
C6 C7 1.45(3) . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
C7 C8 1.58(3) . ?
C7 H7 0.9800 . ?
C8 H8C 0.9600 . ?
C8 H8D 0.9600 . ?
C8 H8E 0.9600 . ?
C9 C10 1.55(3) . ?
C10 C11 1.47(3) . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C11 C12 1.53(3) . ?
C11 H11 0.9800 . ?
C12 H12C 0.9600 . ?
C12 H12D 0.9600 . ?
C12 H12E 0.9600 . ?
C13 C14 1.54(3) . ?
C14 C15 1.53(3) . ?
C14 H14C 0.9700 . ?
C14 H14D 0.9700 . ?
C15 C16 1.56(3) . ?
C15 H15 0.9800 . ?
C16 H16C 0.9600 . ?
C16 H16D 0.9600 . ?
C16 H2' 0.9600 . ?
C17 C18 1.47(3) . ?
C18 C19 1.43(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.57(3) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.53(3) . ?
C22 C23 1.50(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.53(3) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.50(3) . ?
C26 C27 1.46(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.48(3) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.48(3) . ?
C30 C31 1.55(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.53(3) . ?
C31 H31 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N3 90.8(7) . . ?
O1 Cu1 O2 81.1(7) . . ?
N3 Cu1 O2 170.9(7) . . ?
O1 Cu1 N4 172.3(9) . . ?
N3 Cu1 N4 93.3(8) . . ?
O2 Cu1 N4 95.2(8) . . ?
O1 Cu1 Yb1 32.2(5) . . ?
N3 Cu1 Yb1 63.2(5) . . ?
O2 Cu1 Yb1 110.1(5) . . ?
N4 Cu1 Yb1 147.2(6) . . ?
O3 Cu2 N5 89.9(7) . . ?
O3 Cu2 O4 81.5(6) . . ?
N5 Cu2 O4 171.4(8) . . ?
O3 Cu2 N6 171.4(7) . . ?
N5 Cu2 N6 92.7(8) . . ?
O4 Cu2 N6 95.8(7) . . ?
O3 Cu2 O20 89.9(7) . . ?
N5 Cu2 O20 91.4(7) . . ?
O4 Cu2 O20 88.6(6) . . ?
N6 Cu2 O20 98.2(7) . . ?
O3 Cu2 Yb1 31.9(4) . . ?
N5 Cu2 Yb1 61.7(5) . . ?
O4 Cu2 Yb1 110.0(5) . . ?
N6 Cu2 Yb1 146.0(5) . . ?
O20 Cu2 Yb1 104.1(5) . . ?
O5 Cu3 O6 80.2(6) . . ?
O5 Cu3 N7 89.8(7) . . ?
O6 Cu3 N7 170.0(7) . . ?
O5 Cu3 N8 170.4(7) . . ?
O6 Cu3 N8 95.0(7) . . ?
N7 Cu3 N8 94.9(7) . . ?
O5 Cu3 Yb1 32.3(4) . . ?
O6 Cu3 Yb1 108.9(5) . . ?
N7 Cu3 Yb1 61.8(5) . . ?
N8 Cu3 Yb1 146.6(5) . . ?
O7 Cu4 N1 88.8(7) . . ?
O7 Cu4 O8 81.6(6) . . ?
N1 Cu4 O8 170.4(7) . . ?
O7 Cu4 N2 173.6(7) . . ?
N1 Cu4 N2 94.7(7) . . ?
O8 Cu4 N2 95.0(7) . . ?
O7 Cu4 Yb1 32.0(4) . . ?
N1 Cu4 Yb1 61.8(5) . . ?
O8 Cu4 Yb1 109.3(5) . . ?
N2 Cu4 Yb1 147.6(5) . . ?
O9 Cu5 O10 81.8(6) . . ?
O9 Cu5 N11 89.8(6) . . ?
O10 Cu5 N11 171.0(7) . . ?
O9 Cu5 N12 172.2(8) . . ?
O10 Cu5 N12 94.7(7) . . ?
N11 Cu5 N12 94.0(8) . . ?
O9 Cu5 Yb1 32.3(4) . . ?
O10 Cu5 Yb1 110.8(4) . . ?
N11 Cu5 Yb1 61.8(5) . . ?
N12 Cu5 Yb1 147.0(5) . . ?
N13 Cu6 O11 90.3(7) . . ?
N13 Cu6 O12 172.9(6) . . ?
O11 Cu6 O12 82.9(6) . . ?
N13 Cu6 N14 92.4(8) . . ?
O11 Cu6 N14 172.4(8) . . ?
O12 Cu6 N14 94.6(7) . . ?
N13 Cu6 Yb1 63.3(5) . . ?
O11 Cu6 Yb1 31.3(4) . . ?
O12 Cu6 Yb1 110.5(4) . . ?
N14 Cu6 Yb1 146.8(5) . . ?
O13 Cu7 N15 89.8(7) . . ?
O13 Cu7 O14 82.6(6) . . ?
N15 Cu7 O14 171.7(7) . . ?
O13 Cu7 N16 171.3(7) . . ?
N15 Cu7 N16 92.6(8) . . ?
O14 Cu7 N16 95.5(7) . . ?
O13 Cu7 Yb1 31.7(4) . . ?
N15 Cu7 Yb1 62.1(5) . . ?
O14 Cu7 Yb1 111.3(4) . . ?
N16 Cu7 Yb1 145.6(6) . . ?
O15 Cu8 O16 82.1(6) . . ?
O15 Cu8 N10 174.8(8) . . ?
O16 Cu8 N10 95.4(8) . . ?
O15 Cu8 N9 89.7(6) . . ?
O16 Cu8 N9 171.0(7) . . ?
N10 Cu8 N9 93.0(8) . . ?
O15 Cu8 Yb1 32.7(4) . . ?
O16 Cu8 Yb1 111.1(4) . . ?
N10 Cu8 Yb1 147.0(7) . . ?
N9 Cu8 Yb1 62.3(4) . . ?
O11 Yb1 O7 86.3(5) . . ?
O11 Yb1 O1 81.5(6) . . ?
O7 Yb1 O1 70.1(5) . . ?
O11 Yb1 O9 69.6(5) . . ?
O7 Yb1 O9 147.7(5) . . ?
O1 Yb1 O9 85.0(5) . . ?
O11 Yb1 O13 70.7(5) . . ?
O7 Yb1 O13 82.2(5) . . ?
O1 Yb1 O13 141.9(5) . . ?
O9 Yb1 O13 108.0(5) . . ?
O11 Yb1 O15 107.7(5) . . ?
O7 Yb1 O15 141.1(5) . . ?
O1 Yb1 O15 146.3(5) . . ?
O9 Yb1 O15 69.2(5) . . ?
O13 Yb1 O15 69.4(5) . . ?
O11 Yb1 O5 147.4(5) . . ?
O7 Yb1 O5 69.1(5) . . ?
O1 Yb1 O5 108.2(5) . . ?
O9 Yb1 O5 140.7(5) . . ?
O13 Yb1 O5 84.5(5) . . ?
O15 Yb1 O5 81.8(5) . . ?
O11 Yb1 O3 140.8(5) . . ?
O7 Yb1 O3 107.3(5) . . ?
O1 Yb1 O3 69.7(5) . . ?
O9 Yb1 O3 81.5(5) . . ?
O13 Yb1 O3 146.0(5) . . ?
O15 Yb1 O3 84.9(5) . . ?
O5 Yb1 O3 69.7(5) . . ?
O11 Yb1 Cu8 110.4(4) . . ?
O7 Yb1 Cu8 160.8(4) . . ?
O1 Yb1 Cu8 120.4(3) . . ?
O9 Yb1 Cu8 51.2(4) . . ?
O13 Yb1 Cu8 94.1(4) . . ?
O15 Yb1 Cu8 26.0(3) . . ?
O5 Yb1 Cu8 91.8(3) . . ?
O3 Yb1 Cu8 66.0(4) . . ?
O11 Yb1 Cu6 26.3(4) . . ?
O7 Yb1 Cu6 67.8(4) . . ?
O1 Yb1 Cu6 92.7(4) . . ?
O9 Yb1 Cu6 94.1(4) . . ?
O13 Yb1 Cu6 51.7(4) . . ?
O15 Yb1 Cu6 109.8(4) . . ?
O5 Yb1 Cu6 121.1(3) . . ?
O3 Yb1 Cu6 162.2(4) . . ?
Cu8 Yb1 Cu6 123.99(7) . . ?
O11 Yb1 Cu1 92.3(4) . . ?
O7 Yb1 Cu1 93.9(4) . . ?
O1 Yb1 Cu1 25.6(3) . . ?
O9 Yb1 Cu1 67.1(3) . . ?
O13 Yb1 Cu1 162.7(4) . . ?
O15 Yb1 Cu1 120.8(3) . . ?
O5 Yb1 Cu1 109.9(3) . . ?
O3 Yb1 Cu1 51.1(4) . . ?
Cu8 Yb1 Cu1 94.85(7) . . ?
Cu6 Yb1 Cu1 111.25(8) . . ?
O11 Yb1 Cu4 67.3(4) . . ?
O7 Yb1 Cu4 26.4(4) . . ?
O1 Yb1 Cu4 51.3(3) . . ?
O9 Yb1 Cu4 121.4(4) . . ?
O13 Yb1 Cu4 93.1(4) . . ?
O15 Yb1 Cu4 162.2(3) . . ?
O5 Yb1 Cu4 94.0(3) . . ?
O3 Yb1 Cu4 109.9(4) . . ?
Cu8 Yb1 Cu4 171.17(8) . . ?
Cu6 Yb1 Cu4 57.78(7) . . ?
Cu1 Yb1 Cu4 76.92(7) . . ?
C1 N1 O1 108.9(16) . . ?
C1 N1 Cu4 131.5(15) . . ?
O1 N1 Cu4 118.0(13) . . ?
C3 N2 Cu4 116.4(12) . . ?
C3 N2 H2A 108.2 . . ?
Cu4 N2 H2A 108.2 . . ?
C3 N2 H2B 108.2 . . ?
Cu4 N2 H2B 108.2 . . ?
H2A N2 H2B 107.3 . . ?
C5 N3 O3 111.1(17) . . ?
C5 N3 Cu1 130.8(15) . . ?
O3 N3 Cu1 116.3(11) . . ?
C7 N4 Cu1 114.2(16) . . ?
C7 N4 H4A 108.7 . . ?
Cu1 N4 H4A 108.7 . . ?
C7 N4 H4B 108.7 . . ?
Cu1 N4 H4B 108.7 . . ?
H4A N4 H4B 107.6 . . ?
C9 N5 O5 110.3(15) . . ?
C9 N5 Cu2 129.3(14) . . ?
O5 N5 Cu2 117.3(13) . . ?
C11 N6 Cu2 115.1(14) . . ?
C11 N6 H6A 108.5 . . ?
Cu2 N6 H6A 108.5 . . ?
C11 N6 H6B 108.5 . . ?
Cu2 N6 H6B 108.5 . . ?
H6A N6 H6B 107.5 . . ?
C13 N7 O7 109.6(18) . . ?
C13 N7 Cu3 132.9(16) . . ?
O7 N7 Cu3 116.0(12) . . ?
C15 N8 Cu3 112.7(14) . . ?
C15 N8 H8A 109.0 . . ?
Cu3 N8 H8A 109.0 . . ?
C15 N8 H8B 109.0 . . ?
Cu3 N8 H8B 109.0 . . ?
H8A N8 H8B 107.8 . . ?
C17 N9 O9 116.1(18) . . ?
C17 N9 Cu8 126.8(15) . . ?
O9 N9 Cu8 114.4(11) . . ?
C19 N10 Cu8 116.3(15) . . ?
C19 N10 H10A 108.2 . . ?
Cu8 N10 H10A 108.2 . . ?
C19 N10 H10B 108.2 . . ?
Cu8 N10 H10B 108.2 . . ?
H10A N10 H10B 107.4 . . ?
C21 N11 O11 114.1(16) . . ?
C21 N11 Cu5 129.6(16) . . ?
O11 N11 Cu5 114.4(11) . . ?
C23 N12 Cu5 113.9(13) . . ?
C23 N12 H12A 108.8 . . ?
Cu5 N12 H12A 108.8 . . ?
C23 N12 H12B 108.8 . . ?
Cu5 N12 H12B 108.8 . . ?
H12A N12 H12B 107.7 . . ?
C25 N13 O13 110.7(16) . . ?
C25 N13 Cu6 130.4(15) . . ?
O13 N13 Cu6 116.2(11) . . ?
C27 N14 Cu6 116.7(13) . . ?
C27 N14 H14A 108.1 . . ?
Cu6 N14 H14A 108.1 . . ?
C27 N14 H14B 108.1 . . ?
Cu6 N14 H14B 108.1 . . ?
H14A N14 H14B 107.3 . . ?
C29 N15 O15 110.7(15) . . ?
C29 N15 Cu7 131.3(15) . . ?
O15 N15 Cu7 116.8(12) . . ?
C31 N16 Cu7 115.8(15) . . ?
C31 N16 H16A 108.3 . . ?
Cu7 N16 H16A 108.3 . . ?
C31 N16 H16B 108.3 . . ?
Cu7 N16 H16B 108.3 . . ?
H16A N16 H16B 107.4 . . ?
N1 O1 Cu1 115.1(12) . . ?
N1 O1 Yb1 119.9(11) . . ?
Cu1 O1 Yb1 122.2(7) . . ?
C1 O2 Cu1 110.1(14) . . ?
N3 O3 Cu2 114.4(10) . . ?
N3 O3 Yb1 120.5(11) . . ?
Cu2 O3 Yb1 122.8(7) . . ?
C5 O4 Cu2 108.3(12) . . ?
N5 O5 Cu3 115.2(11) . . ?
N5 O5 Yb1 120.3(10) . . ?
Cu3 O5 Yb1 121.9(6) . . ?
C9 O6 Cu3 113.3(13) . . ?
N7 O7 Cu4 112.8(11) . . ?
N7 O7 Yb1 121.8(11) . . ?
Cu4 O7 Yb1 121.6(7) . . ?
C13 O8 Cu4 108.7(12) . . ?
N9 O9 Cu5 112.8(10) . . ?
N9 O9 Yb1 121.2(11) . . ?
Cu5 O9 Yb1 121.8(7) . . ?
C17 O10 Cu5 110.7(11) . . ?
N11 O11 Cu6 111.3(10) . . ?
N11 O11 Yb1 122.9(10) . . ?
Cu6 O11 Yb1 122.4(7) . . ?
C21 O12 Cu6 106.6(13) . . ?
N13 O13 Cu7 114.9(10) . . ?
N13 O13 Yb1 119.2(11) . . ?
Cu7 O13 Yb1 123.2(7) . . ?
C25 O14 Cu7 110.0(12) . . ?
N15 O15 Cu8 114.6(10) . . ?
N15 O15 Yb1 120.1(10) . . ?
Cu8 O15 Yb1 121.3(7) . . ?
C29 O16 Cu8 111.9(14) . . ?
H17C O17 H17D 107.4 . . ?
H18D O18 H18E 107.4 . . ?
H19B O19 H19C 110.3 . . ?
Cu2 O20 H20F 115.3 . . ?
Cu2 O20 H20G 108.4 . . ?
H20F O20 H20G 107.9 . . ?
H21B O21 H21C 106.1 . . ?
H22E O22 H22F 108.4 . . ?
H23C O23 H23D 107.2 . . ?
C33 O24 H24 109.5 . . ?
H25C O25 H25D 108.4 . . ?
H26E O26 H26F 108.1 . . ?
H27C O27 H27D 108.1 . . ?
H28F O28 H28G 108.5 . . ?
H29A O29 H29B 109.5 . . ?
H30E O30 H30F 108.5 . . ?
H31C O31 H31D 107.5 . . ?
H32F O32 H32G 108.3 . . ?
H33D O33 H33E 108.0 . . ?
H34C O34 H34D 107.6 . . ?
H35C O35 H35D 108.1 . . ?
H36C O36 H36D 108.6 . . ?
H37C O37 H37D 108.3 . . ?
H38C O38 H38D 108.5 . . ?
H39C O39 H39D 107.6 . . ?
H40C O40 H40D 107.4 . . ?
H41C O41 H41D 108.7 . . ?
H42C O42 H42D 108.6 . . ?
H43C O43 H43D 108.0 . . ?
H44C O44 H44D 108.9 . . ?
N1 C1 O2 124(2) . . ?
N1 C1 C2 120.3(19) . . ?
O2 C1 C2 115(2) . . ?
C1 C2 C3 114.2(19) . . ?
C1 C2 H2C 108.7 . . ?
C3 C2 H2C 108.7 . . ?
C1 C2 H2D 108.7 . . ?
C3 C2 H2D 108.7 . . ?
H2C C2 H2D 107.6 . . ?
C4 C3 N2 107.2(18) . . ?
C4 C3 C2 112(2) . . ?
N2 C3 C2 107.7(18) . . ?
C4 C3 H3 109.8 . . ?
N2 C3 H3 109.8 . . ?
C2 C3 H3 109.8 . . ?
C3 C4 H4C 109.5 . . ?
C3 C4 H4D 109.5 . . ?
H4C C4 H4D 109.5 . . ?
C3 C4 H4E 109.5 . . ?
H4C C4 H4E 109.5 . . ?
H4D C4 H4E 109.5 . . ?
N3 C5 O4 123.5(19) . . ?
N3 C5 C6 120.3(19) . . ?
O4 C5 C6 116.2(17) . . ?
C7 C6 C5 114.2(17) . . ?
C7 C6 H6C 108.7 . . ?
C5 C6 H6C 108.7 . . ?
C7 C6 H6D 108.7 . . ?
C5 C6 H6D 108.7 . . ?
H6C C6 H6D 107.6 . . ?
C6 C7 N4 114(2) . . ?
C6 C7 C8 109.0(19) . . ?
N4 C7 C8 109(2) . . ?
C6 C7 H7 108.2 . . ?
N4 C7 H7 108.2 . . ?
C8 C7 H7 108.2 . . ?
C7 C8 H8C 109.5 . . ?
C7 C8 H8D 109.5 . . ?
H8C C8 H8D 109.5 . . ?
C7 C8 H8E 109.5 . . ?
H8C C8 H8E 109.5 . . ?
H8D C8 H8E 109.5 . . ?
N5 C9 O6 119.3(18) . . ?
N5 C9 C10 120.1(17) . . ?
O6 C9 C10 119.8(18) . . ?
C11 C10 C9 115.4(18) . . ?
C11 C10 H10C 108.4 . . ?
C9 C10 H10C 108.4 . . ?
C11 C10 H10D 108.4 . . ?
C9 C10 H10D 108.4 . . ?
H10C C10 H10D 107.5 . . ?
N6 C11 C10 114.4(17) . . ?
N6 C11 C12 112.2(17) . . ?
C10 C11 C12 108.4(19) . . ?
N6 C11 H11 107.2 . . ?
C10 C11 H11 107.2 . . ?
C12 C11 H11 107.2 . . ?
C11 C12 H12C 109.5 . . ?
C11 C12 H12D 109.5 . . ?
H12C C12 H12D 109.5 . . ?
C11 C12 H12E 109.5 . . ?
H12C C12 H12E 109.5 . . ?
H12D C12 H12E 109.5 . . ?
O8 C13 N7 126(2) . . ?
O8 C13 C14 117.0(17) . . ?
N7 C13 C14 116.7(19) . . ?
C15 C14 C13 116.8(16) . . ?
C15 C14 H14C 108.1 . . ?
C13 C14 H14C 108.1 . . ?
C15 C14 H14D 108.1 . . ?
C13 C14 H14D 108.1 . . ?
H14C C14 H14D 107.3 . . ?
N8 C15 C14 116.3(17) . . ?
N8 C15 C16 114(2) . . ?
C14 C15 C16 106.0(18) . . ?
N8 C15 H15 106.6 . . ?
C14 C15 H15 106.6 . . ?
C16 C15 H15 106.6 . . ?
C15 C16 H16C 109.5 . . ?
C15 C16 H16D 109.5 . . ?
H16C C16 H16D 109.5 . . ?
C15 C16 H2' 109.5 . . ?
H16C C16 H2' 109.5 . . ?
H16D C16 H2' 109.5 . . ?
N9 C17 O10 118.4(18) . . ?
N9 C17 C18 122(2) . . ?
O10 C17 C18 119.4(18) . . ?
C19 C18 C17 118.7(18) . . ?
C19 C18 H18A 107.6 . . ?
C17 C18 H18A 107.6 . . ?
C19 C18 H18B 107.6 . . ?
C17 C18 H18B 107.6 . . ?
H18A C18 H18B 107.1 . . ?
C18 C19 N10 112.4(18) . . ?
C18 C19 C20 113.4(19) . . ?
N10 C19 C20 112(2) . . ?
C18 C19 H19 106.2 . . ?
N10 C19 H19 106.2 . . ?
C20 C19 H19 106.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N11 C21 O12 124(2) . . ?
N11 C21 C22 123(2) . . ?
O12 C21 C22 112.8(19) . . ?
C23 C22 C21 112.2(19) . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 N12 114(2) . . ?
C22 C23 C24 110(2) . . ?
N12 C23 C24 106.3(17) . . ?
C22 C23 H23 109.0 . . ?
N12 C23 H23 109.0 . . ?
C24 C23 H23 109.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N13 C25 O14 121.2(18) . . ?
N13 C25 C26 118(2) . . ?
O14 C25 C26 121(2) . . ?
C27 C26 C25 118(2) . . ?
C27 C26 H26A 107.9 . . ?
C25 C26 H26A 107.9 . . ?
C27 C26 H26B 107.9 . . ?
C25 C26 H26B 107.9 . . ?
H26A C26 H26B 107.2 . . ?
C26 C27 C28 115(2) . . ?
C26 C27 N14 109.0(19) . . ?
C28 C27 N14 113(2) . . ?
C26 C27 H27 106.5 . . ?
C28 C27 H27 106.5 . . ?
N14 C27 H27 106.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O16 C29 N15 120(2) . . ?
O16 C29 C30 118(2) . . ?
N15 C29 C30 121.1(19) . . ?
C29 C30 C31 113.8(19) . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
N16 C31 C32 107.4(19) . . ?
N16 C31 C30 111.2(19) . . ?
C32 C31 C30 109.8(19) . . ?
N16 C31 H31 109.5 . . ?
C32 C31 H31 109.5 . . ?
C30 C31 H31 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O24 C33 H33A 109.5 . . ?
O24 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O24 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_refine_diff_density_max         7.900
_refine_diff_density_min         -2.370
_refine_diff_density_rms         0.384



