# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

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

data_eric153_sq
_database_code_depnum_ccdc_archive 'CCDC 1839943'
loop_
_audit_author_name
_audit_author_address
'Glenn Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2018-04-26 deposited with the CCDC.	2019-07-16 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_eric153_sq          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: No better quality crystal could be obtained.
;
_vrf_PLAT413_eric153_sq          
;
PROBLEM: Short Inter XH3 .. XHn    H60A     ..H79       .       1.79 Ang.  
RESPONSE: The low precision data precludes AFIX 173 refinement of the 
methyl protons.
;
_vrf_PLAT342_eric153_sq          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02031 Ang.  
RESPONSE: See response THETM01
;
_vrf_PLAT412_eric153_sq          
;
PROBLEM: Short Intra XH3 .. XHn   H30A     ..H90B      ..       1.73 Ang.  
RESPONSE: The low precision data precludes AFIX 173 refinement of the 
methyl protons.
;
_vrf_PLAT973_eric153_sq          
;
PROBLEM: Check Calcd Positive Resid. Density on       Mo6       2.00 eA-3  
RESPONSE: Most likely resulting from poor quality diffraction data. 
See response THETM01
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C216 H192 Mo12 N24 O24'
_chemical_formula_weight         4659.20

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'
Mo Mo -0.0483 2.7339 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   28.8973(9)
_cell_length_b                   26.7784(8)
_cell_length_c                   32.6584(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.339(2)
_cell_angle_gamma                90
_cell_volume                     25228.9(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      3.30
_cell_measurement_theta_max      50.34

_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_F_000             9408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.176
_exptl_absorpt_coefficient_mu    5.172
_shelx_estimated_absorpt_T_min   0.276
_shelx_estimated_absorpt_T_max   0.463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4513
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_process_details   'APEX3 (Bruker, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            86764
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.711
_diffrn_reflns_theta_max         50.592
_diffrn_reflns_theta_full        50.592
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             13147
_reflns_number_gt                9563
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1345P)²+1004.0885P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13147
_refine_ls_number_parameters     1095
_refine_ls_number_restraints     2514
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.1077
_refine_ls_wR_factor_ref         0.3152
_refine_ls_wR_factor_gt          0.2741
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.007
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.53393(5) 0.45867(6) 0.26314(6) 0.0745(5) Uani 1 1 d . . . . .
Mo2 Mo 0.28034(5) 0.69899(5) 0.31983(5) 0.0598(5) Uani 1 1 d . . . . .
Mo3 Mo 0.31072(5) 0.75041(6) 0.36147(5) 0.0627(5) Uani 1 1 d . . . . .
Mo4 Mo 0.58539(5) 0.74390(6) 0.44780(5) 0.0641(5) Uani 1 1 d . . . . .
Mo5 Mo 0.63422(5) 0.69246(6) 0.42636(5) 0.0607(5) Uani 1 1 d . . . . .
Mo6 Mo 0.51191(5) 0.98269(5) 0.22012(5) 0.0591(5) Uani 1 1 d . . . . .
O1 O 0.5198(4) 0.5143(5) 0.3044(4) 0.076(3) Uani 1 1 d . U . . .
O2 O 0.4473(4) 0.5171(5) 0.2772(4) 0.077(3) Uani 1 1 d . U . . .
O3 O 0.3423(4) 0.6544(4) 0.3223(4) 0.065(3) Uani 1 1 d . U . . .
O4 O 0.3741(4) 0.7112(4) 0.3664(4) 0.067(3) Uani 1 1 d . U . . .
O5 O 0.5282(4) 0.7019(5) 0.4225(4) 0.070(3) Uani 1 1 d . U . . .
O6 O 0.5794(4) 0.6451(4) 0.4010(4) 0.066(3) Uani 1 1 d . U . . .
O7 O 0.5837(4) 0.7843(4) 0.3904(4) 0.064(3) Uani 1 1 d . U . . .
O8 O 0.6322(4) 0.7267(4) 0.3677(4) 0.062(3) Uani 1 1 d . U . . .
O9 O 0.6912(4) 0.7356(4) 0.2314(3) 0.058(3) Uani 1 1 d . U . . .
O10 O 0.6603(4) 0.7921(4) 0.1867(3) 0.058(3) Uani 1 1 d . U . . .
O11 O 0.5609(4) 0.9249(4) 0.2344(4) 0.063(3) Uani 1 1 d . U . . .
O12 O 0.5351(4) 0.9234(4) 0.2988(3) 0.056(3) Uani 1 1 d . U . . .
N1 N 0.5559(5) 0.4064(6) 0.2208(6) 0.081(4) Uani 1 1 d . U . . .
N2 N 0.4834(5) 0.4072(6) 0.1906(6) 0.080(4) Uani 1 1 d . U . . .
N3 N 0.2185(5) 0.7418(6) 0.3122(5) 0.069(3) Uani 1 1 d . U . . .
N4 N 0.2550(5) 0.7972(5) 0.3563(5) 0.071(3) Uani 1 1 d . U . . .
N5 N 0.2571(4) 0.6526(5) 0.3675(5) 0.064(3) Uani 1 1 d . U . . .
N6 N 0.2909(5) 0.7080(5) 0.4128(4) 0.060(3) Uani 1 1 d . U . . .
N7 N 0.6356(5) 0.6511(5) 0.4830(5) 0.071(3) Uani 1 1 d . U . . .
N8 N 0.5811(5) 0.7044(5) 0.5038(5) 0.068(3) Uani 1 1 d . U . . .
N9 N 0.6908(5) 0.7418(5) 0.4405(4) 0.061(3) Uani 1 1 d . U . . .
N10 N 0.6380(5) 0.7958(5) 0.4670(4) 0.065(3) Uani 1 1 d . U . . .
N11 N 0.4618(5) 1.0353(5) 0.1990(5) 0.065(3) Uani 1 1 d . U . . .
N12 N 0.4348(5) 1.0357(5) 0.2642(5) 0.068(4) Uani 1 1 d . U . . .
C1 C 0.6393(5) 0.4236(4) 0.2326(6) 0.115(7) Uani 1 1 d G U . . .
H1 H 0.631547 0.457222 0.238340 0.138 Uiso 1 1 calc R U . . .
C2 C 0.6854(4) 0.4084(6) 0.2351(6) 0.133(8) Uani 1 1 d G U . . .
H2 H 0.709139 0.431757 0.242633 0.160 Uiso 1 1 calc R U . . .
C3 C 0.6967(4) 0.3592(7) 0.2267(6) 0.126(7) Uani 1 1 d G U . . .
C4 C 0.6619(6) 0.3251(5) 0.2157(6) 0.115(7) Uani 1 1 d G U . . .
H4 H 0.669602 0.291416 0.209939 0.138 Uiso 1 1 calc R U . . .
C5 C 0.6158(5) 0.3402(5) 0.2132(5) 0.103(6) Uani 1 1 d G U . . .
H5 H 0.592010 0.316880 0.205646 0.124 Uiso 1 1 calc R U . . .
C6 C 0.6045(4) 0.3894(5) 0.2216(5) 0.096(5) Uani 1 1 d G U . . .
C7 C 0.7476(10) 0.3412(15) 0.2275(11) 0.176(13) Uani 1 1 d . U . . .
H7A H 0.748410 0.305555 0.220817 0.263 Uiso 1 1 calc R U . . .
H7B H 0.764364 0.360087 0.207380 0.263 Uiso 1 1 calc R U . . .
H7C H 0.762376 0.346565 0.254977 0.263 Uiso 1 1 calc R U . . .
C8 C 0.5277(7) 0.3946(8) 0.1908(7) 0.083(5) Uani 1 1 d . U . . .
H8 H 0.538683 0.376530 0.168330 0.100 Uiso 1 1 calc R U . . .
C9 C 0.4708(4) 0.4176(6) 0.1170(5) 0.110(6) Uani 1 1 d G U . . .
H9 H 0.501925 0.428565 0.115200 0.132 Uiso 1 1 calc R U . . .
C10 C 0.4412(6) 0.4157(7) 0.0819(4) 0.134(8) Uani 1 1 d G U . . .
H10 H 0.452073 0.425493 0.056165 0.160 Uiso 1 1 calc R U . . .
C11 C 0.3958(6) 0.3997(7) 0.0845(4) 0.119(7) Uani 1 1 d G U . . .
C12 C 0.3799(4) 0.3854(6) 0.1221(5) 0.119(7) Uani 1 1 d G U . . .
H12 H 0.348824 0.374398 0.123839 0.143 Uiso 1 1 calc R U . . .
C13 C 0.4095(5) 0.3872(5) 0.1572(4) 0.090(5) Uani 1 1 d G U . . .
H13 H 0.398675 0.377469 0.182874 0.108 Uiso 1 1 calc R U . . .
C14 C 0.4550(4) 0.4033(5) 0.1546(4) 0.082(5) Uani 1 1 d G U . . .
C15 C 0.3607(11) 0.3998(14) 0.0482(9) 0.158(11) Uani 1 1 d . U . . .
H15A H 0.375823 0.410449 0.023521 0.237 Uiso 1 1 calc R U . . .
H15B H 0.348048 0.366137 0.043978 0.237 Uiso 1 1 calc R U . . .
H15C H 0.335502 0.423019 0.053480 0.237 Uiso 1 1 calc R U . . .
C16 C 0.1813(3) 0.6920(5) 0.2568(4) 0.073(5) Uani 1 1 d G U . . .
H16 H 0.211223 0.680819 0.250422 0.088 Uiso 1 1 calc R U . . .
C17 C 0.1424(4) 0.6760(4) 0.2333(3) 0.072(5) Uani 1 1 d G U . . .
H17 H 0.145788 0.653980 0.210876 0.086 Uiso 1 1 calc R U . . .
C18 C 0.0986(3) 0.6924(5) 0.2426(4) 0.078(5) Uani 1 1 d G U . . .
C19 C 0.0936(3) 0.7247(5) 0.2754(4) 0.086(5) Uani 1 1 d G U . . .
H19 H 0.063674 0.735844 0.281707 0.103 Uiso 1 1 calc R U . . .
C20 C 0.1325(4) 0.7406(5) 0.2988(3) 0.080(5) Uani 1 1 d G U . . .
H20 H 0.129109 0.762684 0.321254 0.096 Uiso 1 1 calc R U . . .
C21 C 0.1763(3) 0.7243(5) 0.2896(4) 0.070(4) Uani 1 1 d G U . . .
C22 C 0.0565(7) 0.6768(8) 0.2150(7) 0.093(6) Uani 1 1 d . U . . .
H22A H 0.066344 0.654145 0.193623 0.139 Uiso 1 1 calc R U . . .
H22B H 0.033955 0.659867 0.231459 0.139 Uiso 1 1 calc R U . . .
H22C H 0.042106 0.706560 0.202155 0.139 Uiso 1 1 calc R U . . .
C23 C 0.2175(6) 0.7874(7) 0.3290(6) 0.073(4) Uani 1 1 d . U . . .
H23 H 0.193448 0.810809 0.322780 0.088 Uiso 1 1 calc R U . . .
C24 C 0.2362(5) 0.8885(6) 0.3495(4) 0.107(6) Uani 1 1 d G U . . .
H24 H 0.221701 0.883730 0.322973 0.128 Uiso 1 1 calc R U . . .
C25 C 0.2388(6) 0.9360(5) 0.3667(6) 0.126(7) Uani 1 1 d G U . . .
H25 H 0.225945 0.963693 0.351844 0.152 Uiso 1 1 calc R U . . .
C26 C 0.2600(7) 0.9429(4) 0.4055(6) 0.144(8) Uani 1 1 d G U . . .
C27 C 0.2788(6) 0.9023(6) 0.4273(4) 0.119(7) Uani 1 1 d G U . . .
H27 H 0.293309 0.907045 0.453820 0.142 Uiso 1 1 calc R U . . .
C28 C 0.2763(5) 0.8548(5) 0.4101(4) 0.096(6) Uani 1 1 d G U . . .
H28 H 0.289065 0.827083 0.424950 0.115 Uiso 1 1 calc R U . . .
C29 C 0.2550(5) 0.8479(4) 0.3712(4) 0.078(4) Uani 1 1 d G U . . .
C30 C 0.2650(15) 0.9958(11) 0.4270(12) 0.199(16) Uani 1 1 d . U . . .
H30A H 0.250630 1.021312 0.408882 0.299 Uiso 1 1 calc R U . . .
H30B H 0.249632 0.995211 0.452903 0.299 Uiso 1 1 calc R U . . .
H30C H 0.297964 1.003600 0.432347 0.299 Uiso 1 1 calc R U . . .
C31 C 0.2474(4) 0.5728(5) 0.3307(5) 0.100(6) Uani 1 1 d G U . . .
H31 H 0.274349 0.580179 0.316594 0.120 Uiso 1 1 calc R U . . .
C32 C 0.2234(5) 0.5286(5) 0.3227(5) 0.122(7) Uani 1 1 d G U . . .
H32 H 0.233950 0.505696 0.303089 0.147 Uiso 1 1 calc R U . . .
C33 C 0.1839(5) 0.5178(4) 0.3434(5) 0.106(6) Uani 1 1 d G U . . .
C34 C 0.1684(4) 0.5512(5) 0.3722(5) 0.097(6) Uani 1 1 d G U . . .
H34 H 0.141437 0.543857 0.386323 0.116 Uiso 1 1 calc R U . . .
C35 C 0.1924(4) 0.5955(5) 0.3802(4) 0.091(5) Uani 1 1 d G U . . .
H35 H 0.181836 0.618340 0.399828 0.110 Uiso 1 1 calc R U . . .
C36 C 0.2319(4) 0.6063(4) 0.3595(4) 0.076(4) Uani 1 1 d G U . . .
C37 C 0.1572(11) 0.4674(11) 0.3363(11) 0.161(12) Uani 1 1 d . U . . .
H37A H 0.171996 0.447868 0.315334 0.241 Uiso 1 1 calc R U . . .
H37B H 0.157878 0.448486 0.361992 0.241 Uiso 1 1 calc R U . . .
H37C H 0.124957 0.474419 0.327078 0.241 Uiso 1 1 calc R U . . .
C38 C 0.2687(6) 0.6648(7) 0.4064(6) 0.066(4) Uani 1 1 d . U . . .
H38 H 0.261380 0.643725 0.428453 0.079 Uiso 1 1 calc R U . . .
C39 C 0.3419(5) 0.7524(5) 0.4610(3) 0.094(6) Uani 1 1 d G U . . .
H39 H 0.356694 0.765180 0.438005 0.113 Uiso 1 1 calc R U . . .
C40 C 0.3567(5) 0.7672(5) 0.5004(4) 0.108(7) Uani 1 1 d G U . . .
H40 H 0.381719 0.790063 0.504324 0.130 Uiso 1 1 calc R U . . .
C41 C 0.3351(5) 0.7485(6) 0.5341(3) 0.094(5) Uani 1 1 d G U . . .
C42 C 0.2985(5) 0.7150(6) 0.5283(3) 0.095(6) Uani 1 1 d G U . . .
H42 H 0.283676 0.702185 0.551319 0.113 Uiso 1 1 calc R U . . .
C43 C 0.2836(4) 0.7002(5) 0.4889(4) 0.089(5) Uani 1 1 d G U . . .
H43 H 0.258651 0.677301 0.485000 0.106 Uiso 1 1 calc R U . . .
C44 C 0.3053(5) 0.7189(5) 0.4553(3) 0.072(4) Uani 1 1 d G U . . .
C45 C 0.3507(11) 0.7632(12) 0.5789(7) 0.138(10) Uani 1 1 d . U . . .
H45A H 0.376598 0.786863 0.578510 0.207 Uiso 1 1 calc R U . . .
H45B H 0.324795 0.778798 0.592076 0.207 Uiso 1 1 calc R U . . .
H45C H 0.360714 0.733256 0.594194 0.207 Uiso 1 1 calc R U . . .
C46 C 0.7132(5) 0.6129(5) 0.4919(5) 0.102(6) Uani 1 1 d G U . . .
H46 H 0.727276 0.642395 0.482286 0.123 Uiso 1 1 calc R U . . .
C47 C 0.7407(4) 0.5732(7) 0.5061(6) 0.132(8) Uani 1 1 d G U . . .
H47 H 0.773465 0.575530 0.506188 0.158 Uiso 1 1 calc R U . . .
C48 C 0.7201(7) 0.5300(6) 0.5201(6) 0.150(9) Uani 1 1 d G U . . .
C49 C 0.6721(7) 0.5265(5) 0.5199(6) 0.145(9) Uani 1 1 d G U . . .
H49 H 0.658026 0.496990 0.529497 0.174 Uiso 1 1 calc R U . . .
C50 C 0.6446(5) 0.5662(6) 0.5057(6) 0.118(7) Uani 1 1 d G U . . .
H50 H 0.611836 0.563855 0.505595 0.142 Uiso 1 1 calc R U . . .
C51 C 0.6652(5) 0.6094(5) 0.4917(5) 0.087(5) Uani 1 1 d G U . . .
C52 C 0.7515(14) 0.4853(12) 0.5367(12) 0.204(16) Uani 1 1 d . U . . .
H52A H 0.784224 0.493973 0.534574 0.306 Uiso 1 1 calc R U . . .
H52B H 0.745551 0.478789 0.565432 0.306 Uiso 1 1 calc R U . . .
H52C H 0.744250 0.455296 0.520322 0.306 Uiso 1 1 calc R U . . .
C53 C 0.6071(6) 0.6652(6) 0.5109(6) 0.062(4) Uani 1 1 d . U . . .
H53 H 0.605636 0.647123 0.535819 0.075 Uiso 1 1 calc R U . . .
C54A C 0.5299(8) 0.6811(5) 0.5586(7) 0.086(5) Uani 0.508(12) 1 d G U P A 1
H54A H 0.534047 0.646797 0.552417 0.103 Uiso 0.508(12) 1 calc R U P A 1
C55A C 0.5033(9) 0.6950(7) 0.5908(7) 0.086(5) Uani 0.508(12) 1 d DG U P A 1
H55A H 0.489279 0.670080 0.606728 0.103 Uiso 0.508(12) 1 calc R U P A 1
C56A C 0.4973(8) 0.7452(8) 0.5998(6) 0.085(5) Uani 0.508(12) 1 d DG U P A 1
C57A C 0.5178(9) 0.7816(6) 0.5766(7) 0.085(5) Uani 0.508(12) 1 d DG U P A 1
H57A H 0.513723 0.815911 0.582749 0.101 Uiso 0.508(12) 1 calc R U P A 1
C58A C 0.5444(8) 0.7678(6) 0.5443(6) 0.081(4) Uani 0.508(12) 1 d G U P A 1
H58A H 0.558490 0.792629 0.528439 0.097 Uiso 0.508(12) 1 calc R U P A 1
C59A C 0.5505(6) 0.7175(6) 0.5353(5) 0.079(4) Uani 0.508(12) 1 d G U P A 1
C54B C 0.5704(7) 0.7065(12) 0.5784(9) 0.086(5) Uani 0.492(12) 1 d G U P A 2
H54B H 0.601365 0.694974 0.583155 0.103 Uiso 0.492(12) 1 calc R U P A 2
C55B C 0.5420(9) 0.7139(10) 0.6108(7) 0.086(5) Uani 0.492(12) 1 d DG U P A 2
H55B H 0.553932 0.709345 0.638240 0.103 Uiso 0.492(12) 1 calc R U P A 2
C56B C 0.4960(8) 0.7278(9) 0.6029(7) 0.085(5) Uani 0.492(12) 1 d DG U P A 2
C57B C 0.4784(8) 0.7344(10) 0.5628(8) 0.085(5) Uani 0.492(12) 1 d DG U P A 2
H57B H 0.446998 0.743942 0.557401 0.101 Uiso 0.492(12) 1 calc R U P A 2
C58B C 0.5069(10) 0.7271(11) 0.5304(6) 0.081(4) Uani 0.492(12) 1 d G U P A 2
H58B H 0.493440 0.729205 0.503241 0.097 Uiso 0.492(12) 1 calc R U P A 2
C59B C 0.5505(6) 0.7175(6) 0.5353(5) 0.079(4) Uani 0.492(12) 1 d G U P A 2
C60A C 0.4690(15) 0.7600(12) 0.6355(11) 0.094(10) Uani 0.508(12) 1 d D U P A 1
H60A H 0.468125 0.796435 0.637633 0.140 Uiso 0.508(12) 1 calc R U P A 1
H60B H 0.437351 0.747105 0.630927 0.140 Uiso 0.508(12) 1 calc R U P A 1
H60C H 0.483163 0.745874 0.660903 0.140 Uiso 0.508(12) 1 calc R U P A 1
C60B C 0.4647(13) 0.7337(16) 0.6383(10) 0.094(10) Uani 0.492(12) 1 d D U P A 2
H60D H 0.433628 0.743590 0.627718 0.140 Uiso 0.492(12) 1 calc R U P A 2
H60E H 0.462886 0.701891 0.652979 0.140 Uiso 0.492(12) 1 calc R U P A 2
H60F H 0.477400 0.759422 0.657135 0.140 Uiso 0.492(12) 1 calc R U P A 2
C61 C 0.7398(4) 0.7235(8) 0.3830(4) 0.139(9) Uani 1 1 d G U . . .
H61 H 0.712612 0.716518 0.366249 0.166 Uiso 1 1 calc R U . . .
C62 C 0.7832(5) 0.7179(9) 0.3673(4) 0.153(9) Uani 1 1 d G U . . .
H62 H 0.785670 0.707113 0.339854 0.183 Uiso 1 1 calc R U . . .
C63 C 0.8230(4) 0.7282(9) 0.3919(5) 0.143(9) Uani 1 1 d G U . . .
C64 C 0.8194(3) 0.7440(7) 0.4321(4) 0.109(7) Uani 1 1 d G U . . .
H64 H 0.846562 0.751044 0.448873 0.130 Uiso 1 1 calc R U . . .
C65 C 0.7760(4) 0.7496(6) 0.4478(3) 0.091(6) Uani 1 1 d G U . . .
H65 H 0.773505 0.760449 0.475269 0.109 Uiso 1 1 calc R U . . .
C66 C 0.7362(3) 0.7394(6) 0.4232(4) 0.081(5) Uani 1 1 d G U . . .
C67 C 0.8697(9) 0.7212(18) 0.3731(9) 0.192(16) Uani 1 1 d . U . . .
H67A H 0.894725 0.729626 0.393539 0.288 Uiso 1 1 calc R U . . .
H67B H 0.873007 0.686342 0.364606 0.288 Uiso 1 1 calc R U . . .
H67C H 0.871474 0.743099 0.349243 0.288 Uiso 1 1 calc R U . . .
C68 C 0.6815(6) 0.7863(7) 0.4570(6) 0.065(4) Uani 1 1 d . U . . .
H68 H 0.705269 0.810597 0.461417 0.079 Uiso 1 1 calc R U . . .
C69A C 0.6447(7) 0.8879(7) 0.4701(6) 0.105(6) Uani 0.663(15) 1 d G U P B 1
H69A H 0.665348 0.888083 0.448562 0.126 Uiso 0.663(15) 1 calc R U P B 1
C70A C 0.6311(8) 0.9326(6) 0.4873(7) 0.121(6) Uani 0.663(15) 1 d DG U P B 1
H70A H 0.642458 0.963420 0.477533 0.145 Uiso 0.663(15) 1 calc R U P B 1
C71A C 0.6008(8) 0.9324(6) 0.5189(7) 0.120(6) Uani 0.663(15) 1 d DG U P B 1
C72A C 0.5841(8) 0.8873(7) 0.5332(6) 0.116(6) Uani 0.663(15) 1 d DG U P B 1
H72A H 0.563438 0.887133 0.554803 0.139 Uiso 0.663(15) 1 calc R U P B 1
C73A C 0.5977(7) 0.8426(6) 0.5160(6) 0.102(5) Uani 0.663(15) 1 d G U P B 1
H73A H 0.586328 0.811796 0.525832 0.122 Uiso 0.663(15) 1 calc R U P B 1
C74A C 0.6280(6) 0.8429(6) 0.4845(6) 0.090(4) Uani 0.663(15) 1 d G U P B 1
C69B C 0.6246(19) 0.8859(16) 0.4464(12) 0.105(6) Uani 0.337(15) 1 d G U P B 2
H69B H 0.627436 0.876536 0.418596 0.126 Uiso 0.337(15) 1 calc R U P B 2
C70B C 0.6177(17) 0.9353(15) 0.4574(12) 0.121(6) Uani 0.337(15) 1 d DG U P B 2
H70B H 0.611688 0.959885 0.436797 0.145 Uiso 0.337(15) 1 calc R U P B 2
C71B C 0.6194(14) 0.9488(12) 0.4986(13) 0.120(6) Uani 0.337(15) 1 d DG U P B 2
C72B C 0.6282(17) 0.9129(15) 0.5287(11) 0.116(6) Uani 0.337(15) 1 d DG U P B 2
H72B H 0.629419 0.922091 0.556857 0.139 Uiso 0.337(15) 1 calc R U P B 2
C73B C 0.6352(16) 0.8634(14) 0.5177(14) 0.102(5) Uani 0.337(15) 1 d G U P B 2
H73B H 0.647337 0.842425 0.539211 0.122 Uiso 0.337(15) 1 calc R U P B 2
C74B C 0.6280(6) 0.8429(6) 0.4845(6) 0.090(4) Uani 0.337(15) 1 d G U P B 2
C75A C 0.5860(12) 0.9824(11) 0.5388(11) 0.123(10) Uani 0.663(15) 1 d D U P B 1
H75A H 0.564745 0.975374 0.560383 0.184 Uiso 0.663(15) 1 calc R U P B 1
H75B H 0.613565 0.999571 0.550741 0.184 Uiso 0.663(15) 1 calc R U P B 1
H75C H 0.570493 1.003687 0.517825 0.184 Uiso 0.663(15) 1 calc R U P B 1
C75B C 0.611(2) 1.0041(16) 0.5112(19) 0.123(10) Uani 0.337(15) 1 d D U P B 2
H75D H 0.613955 1.006951 0.541129 0.184 Uiso 0.337(15) 1 calc R U P B 2
H75E H 0.634964 1.025403 0.499458 0.184 Uiso 0.337(15) 1 calc R U P B 2
H75F H 0.580563 1.014869 0.500820 0.184 Uiso 0.337(15) 1 calc R U P B 2
C76 C 0.4650(6) 1.0241(4) 0.1253(5) 0.105(6) Uani 1 1 d G U . . .
H76 H 0.471660 0.989886 0.130509 0.127 Uiso 1 1 calc R U . . .
C77 C 0.4622(7) 1.0420(6) 0.0853(4) 0.118(7) Uani 1 1 d G U . . .
H77 H 0.466978 1.019999 0.063133 0.141 Uiso 1 1 calc R U . . .
C78 C 0.4525(7) 1.0921(6) 0.0777(4) 0.136(8) Uani 1 1 d G U . . .
C79 C 0.4456(7) 1.1243(4) 0.1102(5) 0.137(8) Uani 1 1 d G U . . .
H79 H 0.438969 1.158586 0.105006 0.164 Uiso 1 1 calc R U . . .
C80 C 0.4484(6) 1.1065(4) 0.1502(4) 0.111(7) Uani 1 1 d G U . . .
H80 H 0.443650 1.128474 0.172382 0.134 Uiso 1 1 calc R U . . .
C81 C 0.4581(6) 1.0563(5) 0.1578(4) 0.088(5) Uani 1 1 d G U . . .
C82 C 0.4514(14) 1.1105(13) 0.0326(9) 0.179(14) Uani 1 1 d . U . . .
H82A H 0.444181 1.146248 0.031648 0.268 Uiso 1 1 calc R U . . .
H82B H 0.481653 1.104741 0.021444 0.268 Uiso 1 1 calc R U . . .
H82C H 0.427508 1.092065 0.016280 0.268 Uiso 1 1 calc R U . . .
C83 C 0.4304(7) 1.0516(7) 0.2252(7) 0.074(4) Uani 1 1 d . U . . .
H83 H 0.406044 1.073578 0.216230 0.089 Uiso 1 1 calc R U . . .
C84 C 0.3516(6) 1.0424(6) 0.2707(5) 0.116(6) Uani 1 1 d G U . . .
H84 H 0.346399 1.032210 0.242916 0.139 Uiso 1 1 calc R U . . .
C85 C 0.3142(4) 1.0544(7) 0.2938(7) 0.144(8) Uani 1 1 d G U . . .
H85 H 0.283521 1.052292 0.281839 0.173 Uiso 1 1 calc R U . . .
C86 C 0.3218(6) 1.0694(7) 0.3344(7) 0.160(9) Uani 1 1 d G U . . .
C87 C 0.3668(8) 1.0724(7) 0.3518(5) 0.156(9) Uani 1 1 d G U . . .
H87 H 0.371944 1.082639 0.379570 0.187 Uiso 1 1 calc R U . . .
C88 C 0.4041(5) 1.0605(6) 0.3287(5) 0.117(7) Uani 1 1 d G U . . .
H88 H 0.434822 1.062558 0.340648 0.140 Uiso 1 1 calc R U . . .
C89 C 0.3965(5) 1.0455(5) 0.2881(5) 0.086(5) Uani 1 1 d G U . . .
C90 C 0.2790(13) 1.0882(15) 0.3585(14) 0.234(18) Uani 1 1 d . U . . .
H90A H 0.250288 1.083094 0.341449 0.351 Uiso 1 1 calc R U . . .
H90B H 0.277455 1.069249 0.384037 0.351 Uiso 1 1 calc R U . . .
H90C H 0.282708 1.123765 0.364774 0.351 Uiso 1 1 calc R U . . .
C91 C 0.4798(6) 0.5343(7) 0.3022(6) 0.066(4) Uani 1 1 d . U . . .
C92 C 0.3756(6) 0.6724(6) 0.3453(5) 0.057(4) Uani 1 1 d . U . . .
C93 C 0.5377(6) 0.6643(7) 0.4016(5) 0.062(4) Uani 1 1 d . U . . .
C94 C 0.4711(4) 0.5792(4) 0.3263(4) 0.069(4) Uani 1 1 d G U . . .
C95 C 0.4281(3) 0.6026(4) 0.3241(3) 0.066(4) Uani 1 1 d G U . . .
H95 H 0.403601 0.589633 0.306589 0.080 Uiso 1 1 calc R U . . .
C96 C 0.4211(3) 0.6451(4) 0.3473(4) 0.064(4) Uani 1 1 d G U . . .
C97 C 0.4570(3) 0.6641(4) 0.3729(3) 0.064(4) Uani 1 1 d G U . . .
H97 H 0.452118 0.693168 0.388825 0.077 Uiso 1 1 calc R U . . .
C98 C 0.4999(3) 0.6407(4) 0.3752(3) 0.062(4) Uani 1 1 d G U . . .
C99 C 0.5070(3) 0.5982(4) 0.3519(4) 0.062(4) Uani 1 1 d G U . . .
H99 H 0.536400 0.582170 0.353477 0.074 Uiso 1 1 calc R U . . .
C100 C 0.6081(5) 0.7654(6) 0.3627(5) 0.051(3) Uani 1 1 d . U . . .
C101 C 0.6643(5) 0.7743(6) 0.2235(5) 0.053(3) Uani 1 1 d . U . . .
C102 C 0.5592(6) 0.9058(7) 0.2699(6) 0.062(4) Uani 1 1 d . U . . .
C103 C 0.6112(3) 0.7926(4) 0.3238(2) 0.054(3) Uani 1 1 d G U . . .
C104 C 0.6373(3) 0.7722(3) 0.2934(3) 0.050(3) Uani 1 1 d G U . . .
H104 H 0.654166 0.742257 0.298574 0.060 Uiso 1 1 calc R U . . .
C105 C 0.6386(3) 0.7958(4) 0.2556(3) 0.053(3) Uani 1 1 d G U . . .
C106 C 0.6138(4) 0.8396(4) 0.2480(3) 0.058(4) Uani 1 1 d G U . . .
H106 H 0.614722 0.855715 0.222159 0.070 Uiso 1 1 calc R U . . .
C107 C 0.5878(3) 0.8600(3) 0.2784(3) 0.057(3) Uani 1 1 d G U . . .
C108 C 0.5865(3) 0.8365(4) 0.3162(3) 0.055(4) Uani 1 1 d G U . . .
H108 H 0.568661 0.850426 0.336949 0.066 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
Mo1 O1 2.065(13) . ?
Mo1 N1 2.092(17) . ?
Mo1 Mo1 2.094(3) 2_655 ?
Mo1 N2 2.127(18) 2_655 ?
Mo1 O2 2.137(13) 2_655 ?
Mo2 Mo3 2.092(2) . ?
Mo2 N3 2.124(14) . ?
Mo2 N5 2.130(14) . ?
Mo2 O9 2.144(11) 2_655 ?
Mo2 O3 2.149(11) . ?
Mo3 N4 2.041(17) . ?
Mo3 O4 2.109(12) . ?
Mo3 N6 2.131(14) . ?
Mo3 O10 2.140(11) 2_655 ?
Mo4 Mo5 2.120(2) . ?
Mo4 N8 2.122(15) . ?
Mo4 O5 2.126(12) . ?
Mo4 N10 2.128(14) . ?
Mo4 O7 2.161(12) . ?
Mo5 O8 2.120(12) . ?
Mo5 N9 2.131(13) . ?
Mo5 N7 2.155(15) . ?
Mo5 O6 2.156(11) . ?
Mo6 Mo6 2.107(3) 2_655 ?
Mo6 N11 2.108(14) . ?
Mo6 O11 2.131(11) . ?
Mo6 N12 2.133(14) 2_655 ?
Mo6 O12 2.157(10) 2_655 ?
O1 C91 1.27(2) . ?
O2 C91 1.29(2) . ?
O3 C92 1.279(19) . ?
O4 C92 1.251(19) . ?
O5 C93 1.25(2) . ?
O6 C93 1.310(19) . ?
O7 C100 1.284(18) . ?
O8 C100 1.255(18) . ?
O9 C101 1.309(18) . ?
O10 C101 1.292(19) . ?
O11 C102 1.27(2) . ?
O12 C102 1.29(2) . ?
N1 C8 1.28(2) . ?
N1 C6 1.475(18) . ?
N2 C8 1.32(2) . ?
N2 C14 1.40(2) . ?
N3 C23 1.34(2) . ?
N3 C21 1.467(17) . ?
N4 C23 1.39(2) . ?
N4 C29 1.442(17) . ?
N5 C38 1.33(2) . ?
N5 C36 1.455(17) . ?
N6 C38 1.33(2) . ?
N6 C44 1.454(17) . ?
N7 C53 1.32(2) . ?
N7 C51 1.425(18) . ?
N8 C53 1.30(2) . ?
N8 C59A 1.44(2) . ?
N8 C59B 1.44(2) . ?
N9 C68 1.34(2) . ?
N9 C66 1.460(17) . ?
N10 C68 1.34(2) . ?
N10 C74A 1.419(19) . ?
N10 C74B 1.419(19) . ?
N11 C83 1.36(2) . ?
N11 C81 1.457(18) . ?
N12 C83 1.34(2) . ?
N12 C89 1.417(18) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 H1 0.9500 . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 C7 1.55(3) . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 C15 1.51(3) . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 C22 1.53(2) . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 C29 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 C30 1.58(3) . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 C37 1.56(3) . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C39 H39 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 C42 1.3900 . ?
C41 C45 1.56(3) . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C46 H46 0.9500 . ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 C49 1.3900 . ?
C48 C52 1.58(3) . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 0.9500 . ?
C54A C55A 1.3900 . ?
C54A C59A 1.3900 . ?
C54A H54A 0.9500 . ?
C55A C56A 1.3900 . ?
C55A H55A 0.9500 . ?
C56A C57A 1.3900 . ?
C56A C60A 1.51(3) . ?
C57A C58A 1.3900 . ?
C57A H57A 0.9500 . ?
C58A C59A 1.3900 . ?
C58A H58A 0.9500 . ?
C54B C55B 1.3900 . ?
C54B C59B 1.52(3) . ?
C54B H54B 0.9500 . ?
C55B C56B 1.3900 . ?
C55B H55B 0.9500 . ?
C56B C57B 1.3900 . ?
C56B C60B 1.52(3) . ?
C57B C58B 1.3900 . ?
C57B H57B 0.9500 . ?
C58B C59B 1.29(3) . ?
C58B H58B 0.9500 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C61 H61 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 C67 1.53(3) . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68 0.9500 . ?
C69A C70A 1.3900 . ?
C69A C74A 1.3900 . ?
C69A H69A 0.9500 . ?
C70A C71A 1.3900 . ?
C70A H70A 0.9500 . ?
C71A C72A 1.3900 . ?
C71A C75A 1.56(3) . ?
C72A C73A 1.3900 . ?
C72A H72A 0.9500 . ?
C73A C74A 1.3900 . ?
C73A H73A 0.9500 . ?
C69B C70B 1.3900 . ?
C69B C74B 1.69(5) . ?
C69B H69B 0.9500 . ?
C70B C71B 1.3900 . ?
C70B H70B 0.9500 . ?
C71B C72B 1.3900 . ?
C71B C75B 1.56(3) . ?
C72B C73B 1.3900 . ?
C72B H72B 0.9500 . ?
C73B C74B 1.22(5) . ?
C73B H73B 0.9500 . ?
C75A H75A 0.9800 . ?
C75A H75B 0.9800 . ?
C75A H75C 0.9800 . ?
C75B H75D 0.9800 . ?
C75B H75E 0.9800 . ?
C75B H75F 0.9800 . ?
C76 C77 1.3900 . ?
C76 C81 1.3900 . ?
C76 H76 0.9500 . ?
C77 C78 1.3900 . ?
C77 H77 0.9500 . ?
C78 C79 1.3900 . ?
C78 C82 1.55(3) . ?
C79 C80 1.3900 . ?
C79 H79 0.9500 . ?
C80 C81 1.3900 . ?
C80 H80 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83 0.9500 . ?
C84 C85 1.3900 . ?
C84 C89 1.3900 . ?
C84 H84 0.9500 . ?
C85 C86 1.3900 . ?
C85 H85 0.9500 . ?
C86 C87 1.3900 . ?
C86 C90 1.59(3) . ?
C87 C88 1.3900 . ?
C87 H87 0.9500 . ?
C88 C89 1.3900 . ?
C88 H88 0.9500 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C94 1.47(2) . ?
C92 C96 1.501(19) . ?
C93 C98 1.492(19) . ?
C94 C95 1.3900 . ?
C94 C99 1.3900 . ?
C95 C96 1.3900 . ?
C95 H95 0.9500 . ?
C96 C97 1.3900 . ?
C97 C98 1.3900 . ?
C97 H97 0.9500 . ?
C98 C99 1.3900 . ?
C99 H99 0.9500 . ?
C100 C103 1.475(19) . ?
C101 C105 1.440(18) . ?
C102 C107 1.495(19) . ?
C103 C104 1.3900 . ?
C103 C108 1.3900 . ?
C104 C105 1.3900 . ?
C104 H104 0.9500 . ?
C105 C106 1.3900 . ?
C106 C107 1.3900 . ?
C106 H106 0.9500 . ?
C107 C108 1.3900 . ?
C108 H108 0.9500 . ?

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 Mo1 N1 173.2(5) . . ?
O1 Mo1 Mo1 92.9(3) . 2_655 ?
N1 Mo1 Mo1 92.4(5) . 2_655 ?
O1 Mo1 N2 86.6(6) . 2_655 ?
N1 Mo1 N2 97.4(6) . 2_655 ?
Mo1 Mo1 N2 92.1(4) 2_655 2_655 ?
O1 Mo1 O2 86.6(5) . 2_655 ?
N1 Mo1 O2 89.1(6) . 2_655 ?
Mo1 Mo1 O2 90.7(3) 2_655 2_655 ?
N2 Mo1 O2 172.8(6) 2_655 2_655 ?
Mo3 Mo2 N3 92.2(4) . . ?
Mo3 Mo2 N5 92.7(4) . . ?
N3 Mo2 N5 95.8(5) . . ?
Mo3 Mo2 O9 92.3(3) . 2_655 ?
N3 Mo2 O9 91.2(5) . 2_655 ?
N5 Mo2 O9 171.3(5) . 2_655 ?
Mo3 Mo2 O3 91.4(3) . . ?
N3 Mo2 O3 175.4(5) . . ?
N5 Mo2 O3 86.9(5) . . ?
O9 Mo2 O3 85.8(4) 2_655 . ?
N4 Mo3 Mo2 92.9(4) . . ?
N4 Mo3 O4 171.9(5) . . ?
Mo2 Mo3 O4 93.0(3) . . ?
N4 Mo3 N6 98.4(5) . . ?
Mo2 Mo3 N6 92.2(4) . . ?
O4 Mo3 N6 87.0(5) . . ?
N4 Mo3 O10 87.6(5) . 2_655 ?
Mo2 Mo3 O10 91.9(3) . 2_655 ?
O4 Mo3 O10 86.6(4) . 2_655 ?
N6 Mo3 O10 172.5(5) . 2_655 ?
Mo5 Mo4 N8 91.9(4) . . ?
Mo5 Mo4 O5 92.6(3) . . ?
N8 Mo4 O5 89.3(5) . . ?
Mo5 Mo4 N10 92.5(4) . . ?
N8 Mo4 N10 98.6(6) . . ?
O5 Mo4 N10 170.5(5) . . ?
Mo5 Mo4 O7 91.2(3) . . ?
N8 Mo4 O7 175.3(5) . . ?
O5 Mo4 O7 87.1(5) . . ?
N10 Mo4 O7 84.8(5) . . ?
O8 Mo5 Mo4 91.9(3) . . ?
O8 Mo5 N9 84.7(5) . . ?
Mo4 Mo5 N9 92.4(4) . . ?
O8 Mo5 N7 174.6(5) . . ?
Mo4 Mo5 N7 91.7(4) . . ?
N9 Mo5 N7 99.1(6) . . ?
O8 Mo5 O6 85.8(4) . . ?
Mo4 Mo5 O6 91.2(3) . . ?
N9 Mo5 O6 170.0(5) . . ?
N7 Mo5 O6 90.2(5) . . ?
Mo6 Mo6 N11 92.8(4) 2_655 . ?
Mo6 Mo6 O11 92.7(3) 2_655 . ?
N11 Mo6 O11 172.9(5) . . ?
Mo6 Mo6 N12 92.7(4) 2_655 2_655 ?
N11 Mo6 N12 96.1(5) . 2_655 ?
O11 Mo6 N12 88.3(5) . 2_655 ?
Mo6 Mo6 O12 91.7(3) 2_655 2_655 ?
N11 Mo6 O12 89.4(4) . 2_655 ?
O11 Mo6 O12 85.8(4) . 2_655 ?
N12 Mo6 O12 172.8(5) 2_655 2_655 ?
C91 O1 Mo1 118.7(11) . . ?
C91 O2 Mo1 116.8(11) . 2_655 ?
C92 O3 Mo2 114.2(11) . . ?
C92 O4 Mo3 115.4(10) . . ?
C93 O5 Mo4 116.5(11) . . ?
C93 O6 Mo5 114.9(11) . . ?
C100 O7 Mo4 115.3(10) . . ?
C100 O8 Mo5 117.4(10) . . ?
C101 O9 Mo2 117.3(10) . 2_655 ?
C101 O10 Mo3 118.2(10) . 2_655 ?
C102 O11 Mo6 115.5(11) . . ?
C102 O12 Mo6 114.6(11) . 2_655 ?
C8 N1 C6 120.1(18) . . ?
C8 N1 Mo1 117.9(14) . . ?
C6 N1 Mo1 121.3(12) . . ?
C8 N2 C14 120.5(18) . . ?
C8 N2 Mo1 115.4(15) . 2_655 ?
C14 N2 Mo1 119.6(11) . 2_655 ?
C23 N3 C21 117.4(14) . . ?
C23 N3 Mo2 118.8(13) . . ?
C21 N3 Mo2 123.8(10) . . ?
C23 N4 C29 112.4(16) . . ?
C23 N4 Mo3 121.3(12) . . ?
C29 N4 Mo3 124.4(11) . . ?
C38 N5 C36 118.4(14) . . ?
C38 N5 Mo2 118.7(11) . . ?
C36 N5 Mo2 122.8(10) . . ?
C38 N6 C44 115.7(14) . . ?
C38 N6 Mo3 119.1(12) . . ?
C44 N6 Mo3 124.6(9) . . ?
C53 N7 C51 118.7(16) . . ?
C53 N7 Mo5 117.7(12) . . ?
C51 N7 Mo5 123.6(11) . . ?
C53 N8 C59A 116.2(16) . . ?
C53 N8 C59B 116.2(16) . . ?
C53 N8 Mo4 119.5(13) . . ?
C59A N8 Mo4 124.3(11) . . ?
C59B N8 Mo4 124.3(11) . . ?
C68 N9 C66 113.5(14) . . ?
C68 N9 Mo5 118.1(11) . . ?
C66 N9 Mo5 125.7(10) . . ?
C68 N10 C74A 118.9(15) . . ?
C68 N10 C74B 118.9(15) . . ?
C68 N10 Mo4 117.9(12) . . ?
C74A N10 Mo4 122.6(11) . . ?
C74B N10 Mo4 122.6(11) . . ?
C83 N11 C81 116.3(14) . . ?
C83 N11 Mo6 118.8(13) . . ?
C81 N11 Mo6 125.0(11) . . ?
C83 N12 C89 115.5(15) . . ?
C83 N12 Mo6 117.9(13) . 2_655 ?
C89 N12 Mo6 124.5(11) . 2_655 ?
C2 C1 C6 120.0 . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C7 121.7(19) . . ?
C4 C3 C7 118.2(19) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 N1 121.6(11) . . ?
C1 C6 N1 118.4(11) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 N2 121(2) . . ?
N1 C8 H8 119.5 . . ?
N2 C8 H8 119.5 . . ?
C10 C9 C14 120.0 . . ?
C10 C9 H9 120.0 . . ?
C14 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 C15 116.9(17) . . ?
C10 C11 C15 122.9(17) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 N2 118.9(12) . . ?
C9 C14 N2 121.0(12) . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.0 . . ?
C17 C16 H16 120.0 . . ?
C21 C16 H16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 C22 120.6(11) . . ?
C17 C18 C22 119.3(11) . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 N3 122.1(9) . . ?
C16 C21 N3 117.9(9) . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 N4 113.7(17) . . ?
N3 C23 H23 123.2 . . ?
N4 C23 H23 123.2 . . ?
C25 C24 C29 120.0 . . ?
C25 C24 H24 120.0 . . ?
C29 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C30 116.8(19) . . ?
C25 C26 C30 123.2(19) . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 120.0 . . ?
C28 C29 N4 115.3(12) . . ?
C24 C29 N4 124.7(12) . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 H31 120.0 . . ?
C36 C31 H31 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 C37 118.7(16) . . ?
C32 C33 C37 121.2(16) . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 N5 120.4(10) . . ?
C31 C36 N5 119.6(10) . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C38 N5 117.1(16) . . ?
N6 C38 H38 121.5 . . ?
N5 C38 H38 121.5 . . ?
C40 C39 C44 120.0 . . ?
C40 C39 H39 120.0 . . ?
C44 C39 H39 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 C45 117.9(14) . . ?
C40 C41 C45 122.1(14) . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C39 120.0 . . ?
C43 C44 N6 124.3(9) . . ?
C39 C44 N6 115.6(9) . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 120.0 . . ?
C47 C46 H46 120.0 . . ?
C51 C46 H46 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 C52 120(2) . . ?
C47 C48 C52 120(2) . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 C46 120.0 . . ?
C50 C51 N7 117.0(12) . . ?
C46 C51 N7 122.4(12) . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N8 C53 N7 119.0(18) . . ?
N8 C53 H53 120.5 . . ?
N7 C53 H53 120.5 . . ?
C55A C54A C59A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C59A C54A H54A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C55A C56A C57A 120.0 . . ?
C55A C56A C60A 119.7(8) . . ?
C57A C56A C60A 120.3(8) . . ?
C56A C57A C58A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C59A C58A C57A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C58A C59A C54A 120.0 . . ?
C58A C59A N8 118.6(12) . . ?
C54A C59A N8 121.3(12) . . ?
C55B C54B C59B 117.9(10) . . ?
C55B C54B H54B 121.1 . . ?
C59B C54B H54B 121.1 . . ?
C56B C55B C54B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C55B C56B C57B 120.0 . . ?
C55B C56B C60B 119.6(8) . . ?
C57B C56B C60B 120.4(8) . . ?
C58B C57B C56B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
C57B C58B C59B 123.5(12) . . ?
C57B C58B H58B 118.2 . . ?
C59B C58B H58B 118.2 . . ?
C58B C59B C54B 118.0(17) . . ?
C58B C59B N8 126.7(17) . . ?
C54B C59B N8 113.6(15) . . ?
C56A C60A H60A 109.5 . . ?
C56A C60A H60B 109.5 . . ?
H60A C60A H60B 109.5 . . ?
C56A C60A H60C 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C56B C60B H60D 109.5 . . ?
C56B C60B H60E 109.5 . . ?
H60D C60B H60E 109.5 . . ?
C56B C60B H60F 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 H61 120.0 . . ?
C66 C61 H61 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 C67 117.8(14) . . ?
C64 C63 C67 122.2(14) . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 N9 120.1(10) . . ?
C61 C66 N9 119.8(10) . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N9 C68 N10 118.5(16) . . ?
N9 C68 H68 120.7 . . ?
N10 C68 H68 120.7 . . ?
C70A C69A C74A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C74A C69A H69A 120.0 . . ?
C69A C70A C71A 120.0 . . ?
C69A C70A H70A 120.0 . . ?
C71A C70A H70A 120.0 . . ?
C70A C71A C72A 120.0 . . ?
C70A C71A C75A 120.3(8) . . ?
C72A C71A C75A 119.7(8) . . ?
C73A C72A C71A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C72A C73A C74A 120.0 . . ?
C72A C73A H73A 120.0 . . ?
C74A C73A H73A 120.0 . . ?
C73A C74A C69A 120.0 . . ?
C73A C74A N10 116.4(14) . . ?
C69A C74A N10 123.5(14) . . ?
C70B C69B C74B 117.5(14) . . ?
C70B C69B H69B 121.3 . . ?
C74B C69B H69B 121.3 . . ?
C71B C70B C69B 120.0 . . ?
C71B C70B H70B 120.0 . . ?
C69B C70B H70B 120.0 . . ?
C70B C71B C72B 120.0 . . ?
C70B C71B C75B 120.3(8) . . ?
C72B C71B C75B 119.7(8) . . ?
C73B C72B C71B 120.0 . . ?
C73B C72B H72B 120.0 . . ?
C71B C72B H72B 120.0 . . ?
C72B C73B C74B 130(2) . . ?
C72B C73B H73B 115.2 . . ?
C74B C73B H73B 115.2 . . ?
C73B C74B C69B 110(2) . . ?
C73B C74B N10 137(2) . . ?
C69B C74B N10 108.2(16) . . ?
C71A C75A H75A 109.5 . . ?
C71A C75A H75B 109.5 . . ?
H75A C75A H75B 109.5 . . ?
C71A C75A H75C 109.5 . . ?
H75A C75A H75C 109.5 . . ?
H75B C75A H75C 109.5 . . ?
C71B C75B H75D 109.5 . . ?
C71B C75B H75E 109.5 . . ?
H75D C75B H75E 109.5 . . ?
C71B C75B H75F 109.5 . . ?
H75D C75B H75F 109.5 . . ?
H75E C75B H75F 109.5 . . ?
C77 C76 C81 120.0 . . ?
C77 C76 H76 120.0 . . ?
C81 C76 H76 120.0 . . ?
C76 C77 C78 120.0 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 H77 120.0 . . ?
C77 C78 C79 120.0 . . ?
C77 C78 C82 117.9(17) . . ?
C79 C78 C82 122.1(17) . . ?
C80 C79 C78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C80 C81 120.0 . . ?
C79 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
C80 C81 C76 120.0 . . ?
C80 C81 N11 122.7(10) . . ?
C76 C81 N11 117.3(10) . . ?
C78 C82 H82A 109.5 . . ?
C78 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C78 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N12 C83 N11 117.8(17) . . ?
N12 C83 H83 121.1 . . ?
N11 C83 H83 121.1 . . ?
C85 C84 C89 120.0 . . ?
C85 C84 H84 120.0 . . ?
C89 C84 H84 120.0 . . ?
C86 C85 C84 120.0 . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C87 C86 C85 120.0 . . ?
C87 C86 C90 121(2) . . ?
C85 C86 C90 119(2) . . ?
C86 C87 C88 120.0 . . ?
C86 C87 H87 120.0 . . ?
C88 C87 H87 120.0 . . ?
C87 C88 C89 120.0 . . ?
C87 C88 H88 120.0 . . ?
C89 C88 H88 120.0 . . ?
C88 C89 C84 120.0 . . ?
C88 C89 N12 119.7(13) . . ?
C84 C89 N12 120.3(13) . . ?
C86 C90 H90A 109.5 . . ?
C86 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C86 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O1 C91 O2 120.6(17) . . ?
O1 C91 C94 119.8(15) . . ?
O2 C91 C94 119.5(14) . . ?
O4 C92 O3 126.0(16) . . ?
O4 C92 C96 116.0(14) . . ?
O3 C92 C96 118.1(14) . . ?
O5 C93 O6 123.5(16) . . ?
O5 C93 C98 118.6(14) . . ?
O6 C93 C98 117.9(15) . . ?
C95 C94 C99 120.0 . . ?
C95 C94 C91 121.4(9) . . ?
C99 C94 C91 118.6(9) . . ?
C96 C95 C94 120.0 . . ?
C96 C95 H95 120.0 . . ?
C94 C95 H95 120.0 . . ?
C97 C96 C95 120.0 . . ?
C97 C96 C92 118.0(9) . . ?
C95 C96 C92 122.0(9) . . ?
C98 C97 C96 120.0 . . ?
C98 C97 H97 120.0 . . ?
C96 C97 H97 120.0 . . ?
C97 C98 C99 120.0 . . ?
C97 C98 C93 117.4(10) . . ?
C99 C98 C93 122.5(10) . . ?
C98 C99 C94 120.0 . . ?
C98 C99 H99 120.0 . . ?
C94 C99 H99 120.0 . . ?
O8 C100 O7 124.0(16) . . ?
O8 C100 C103 117.4(13) . . ?
O7 C100 C103 118.5(13) . . ?
O10 C101 O9 119.7(14) . . ?
O10 C101 C105 120.4(13) . . ?
O9 C101 C105 119.9(14) . . ?
O11 C102 O12 124.8(16) . . ?
O11 C102 C107 116.7(15) . . ?
O12 C102 C107 118.5(15) . . ?
C104 C103 C108 120.0 . . ?
C104 C103 C100 118.9(9) . . ?
C108 C103 C100 121.0(9) . . ?
C103 C104 C105 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
C104 C105 C106 120.0 . . ?
C104 C105 C101 120.5(9) . . ?
C106 C105 C101 119.4(9) . . ?
C107 C106 C105 120.0 . . ?
C107 C106 H106 120.0 . . ?
C105 C106 H106 120.0 . . ?
C108 C107 C106 120.0 . . ?
C108 C107 C102 119.6(10) . . ?
C106 C107 C102 120.4(10) . . ?
C107 C108 C103 120.0 . . ?
C107 C108 H108 120.0 . . ?
C103 C108 H108 120.0 . . ?

_refine_diff_density_max         2.707
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.180



####################################################################### 
# 
# 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_eric201s_sq
_database_code_depnum_ccdc_archive 'CCDC 1846389'
loop_
_audit_author_name
_audit_author_address
'Glenn Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2018-05-30 deposited with the CCDC.	2019-07-16 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_eric201s_sq         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: As in similar MOPs, this compound consistently deposits 
as weakly diffracting crystals.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C332 H276 Cu24 N48 O68'
_chemical_formula_sum            'C332 H276 Cu24 N48 O68'
_chemical_formula_weight         7550.95

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'
Cu Cu -1.9646 0.5888 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           128
_space_group_name_H-M_alt        'P 4/m n c'
_space_group_name_Hall           '-P 4 2n'

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

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

_cell_length_a                   31.1697(13)
_cell_length_b                   31.1697(13)
_cell_length_c                   24.8716(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     24164(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8106
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      42.99

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_F_000             7688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.138
_exptl_absorpt_coefficient_mu    1.575
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5810
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_process_details   'APEX3 (Bruker, 2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            63837
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.004
_diffrn_reflns_theta_max         44.504
_diffrn_reflns_theta_full        44.504
_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 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4910
_reflns_number_gt                3324
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1470P)²+179.1394P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4910
_refine_ls_number_parameters     457
_refine_ls_number_restraints     798
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.1017
_refine_ls_wR_factor_ref         0.3158
_refine_ls_wR_factor_gt          0.2753
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_restrained_S_all      1.126
_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_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 0.41557(7) 0.65068(7) 0.19015(8) 0.0795(8) Uani 1 1 d . . . . .
Cu2 Cu 0.38162(8) 0.71185(7) 0.27640(9) 0.0828(8) Uani 1 1 d . . . . .
Cu3 Cu 0.53227(10) 0.79272(10) 0.500000 0.0781(10) Uani 1 2 d S T P . .
Cu4 Cu 0.62500(10) 0.76566(10) 0.500000 0.0766(10) Uani 1 2 d S T P . .
O1 O 0.4648(3) 0.6609(3) 0.2342(4) 0.080(3) Uani 1 1 d . . . . .
O2 O 0.4377(3) 0.6982(3) 0.3039(4) 0.084(3) Uani 1 1 d . . . . .
O3 O 0.5341(3) 0.7490(3) 0.4441(3) 0.076(3) Uani 1 1 d . . . . .
O4 O 0.6039(4) 0.7283(3) 0.4445(4) 0.090(3) Uani 1 1 d . . . . .
O5 O 0.3933(3) 0.6097(3) 0.2429(4) 0.077(3) Uani 1 1 d . . . . .
O6 O 0.3596(3) 0.6563(3) 0.2981(4) 0.076(3) Uani 1 1 d . . . . .
O7 O 0.4502(4) 0.6018(4) 0.1436(4) 0.098(3) Uani 1 1 d . . . . .
O8 O 0.3622(3) 0.7406(4) 0.3544(4) 0.096(3) Uani 1 1 d . . . . .
O9 O 0.4625(5) 0.7855(6) 0.500000 0.103(5) Uani 1 2 d S T P . .
C1 C 0.4671(5) 0.6782(5) 0.2795(6) 0.069(4) Uani 1 1 d . . . . .
C2 C 0.5096(5) 0.6761(5) 0.3085(6) 0.071(4) Uani 1 1 d . . . . .
C3 C 0.5167(5) 0.6987(5) 0.3545(6) 0.069(4) Uani 1 1 d . . . . .
H3 H 0.493709 0.714125 0.370566 0.082 Uiso 1 1 calc R U . . .
C4 C 0.5571(5) 0.6997(5) 0.3784(5) 0.070(4) Uani 1 1 d . . . . .
C5 C 0.5896(5) 0.6766(4) 0.3559(6) 0.063(4) Uani 1 1 d . . . . .
H5A H 0.617264 0.677020 0.371853 0.076 Uiso 1 1 calc R U . . .
C6 C 0.5650(6) 0.7285(5) 0.4257(6) 0.076(4) Uani 1 1 d . . . . .
C7 C 0.3684(5) 0.6196(6) 0.2803(6) 0.074(4) Uani 1 1 d . . . . .
C8 C 0.3478(4) 0.5825(5) 0.3088(6) 0.065(4) Uani 1 1 d . . . . .
C9 C 0.3477(4) 0.5426(5) 0.2866(5) 0.065(4) Uani 1 1 d . . . . .
H9 H 0.364423 0.537301 0.255353 0.078 Uiso 1 1 calc R U . . .
N1 N 0.3639(2) 0.6463(2) 0.1434(2) 0.102(3) Uani 1 1 d G U . . .
N2 N 0.4259(2) 0.7015(2) 0.1436(3) 0.116(3) Uani 1 1 d G U . . .
C10 C 0.3332(3) 0.6165(2) 0.1480(3) 0.105(3) Uani 1 1 d G U . . .
H10 H 0.337173 0.593575 0.172697 0.127 Uiso 1 1 d G U . . .
C11 C 0.2961(2) 0.6180(3) 0.1179(3) 0.110(3) Uani 1 1 d G U . . .
H11 H 0.274666 0.596491 0.121867 0.131 Uiso 1 1 d G U . . .
C12 C 0.2906(2) 0.6513(3) 0.0817(3) 0.111(3) Uani 1 1 d G U . . .
H12 H 0.265431 0.652815 0.060165 0.133 Uiso 1 1 d G U . . .
C13 C 0.3220(2) 0.6824(3) 0.0772(3) 0.110(3) Uani 1 1 d G U . . .
H13 H 0.318637 0.705640 0.052842 0.132 Uiso 1 1 d G U . . .
C14 C 0.3585(2) 0.6791(2) 0.10869(19) 0.109(3) Uani 1 1 d G U . . .
C15 C 0.3941(2) 0.7102(2) 0.1081(2) 0.116(3) Uani 1 1 d G U . . .
C16 C 0.3963(3) 0.7457(2) 0.0748(3) 0.125(3) Uani 1 1 d G U . . .
H16 H 0.373503 0.751985 0.050659 0.150 Uiso 1 1 d G U . . .
C17 C 0.4319(3) 0.7721(3) 0.0773(4) 0.131(3) Uani 1 1 d G U . . .
H17 H 0.434032 0.796430 0.054507 0.157 Uiso 1 1 d G U . . .
C18 C 0.4646(3) 0.7626(3) 0.1132(4) 0.130(3) Uani 1 1 d G U . . .
H18 H 0.489499 0.780130 0.115087 0.156 Uiso 1 1 d G U . . .
C19 C 0.4602(2) 0.7272(3) 0.1462(3) 0.122(3) Uani 1 1 d G U . . .
H19 H 0.482159 0.720936 0.171469 0.147 Uiso 1 1 d G U . . .
N3 N 0.3304(3) 0.7246(2) 0.2320(3) 0.130(3) Uani 1 1 d G U . . .
N4 N 0.3994(3) 0.7689(3) 0.2484(3) 0.141(3) Uani 1 1 d G U . . .
C20 C 0.2957(3) 0.6995(3) 0.2277(4) 0.132(3) Uani 1 1 d G U . . .
H20 H 0.295370 0.672787 0.246113 0.158 Uiso 1 1 d G U . . .
C21 C 0.2606(3) 0.7113(3) 0.1975(4) 0.137(3) Uani 1 1 d G U . . .
H21 H 0.236204 0.693022 0.195200 0.164 Uiso 1 1 d G U . . .
C22 C 0.2614(3) 0.7502(3) 0.1706(4) 0.140(3) Uani 1 1 d G U . . .
H22 H 0.237643 0.758838 0.149186 0.168 Uiso 1 1 d G U . . .
C23 C 0.2970(3) 0.7764(3) 0.1753(3) 0.141(3) Uani 1 1 d G U . . .
H23 H 0.297938 0.803293 0.157403 0.169 Uiso 1 1 d G U . . .
C24 C 0.3312(3) 0.7627(2) 0.2064(2) 0.137(3) Uani 1 1 d G U . . .
C25 C 0.3708(3) 0.7876(2) 0.2150(2) 0.143(3) Uani 1 1 d G U . . .
C26 C 0.3793(3) 0.8271(2) 0.1918(4) 0.153(3) Uani 1 1 d G U . . .
H26 H 0.358756 0.840408 0.169021 0.184 Uiso 1 1 d G U . . .
C27 C 0.4182(4) 0.8469(3) 0.2021(4) 0.157(4) Uani 1 1 d G U . . .
H27 H 0.424637 0.873870 0.186217 0.188 Uiso 1 1 d G U . . .
C28 C 0.4475(3) 0.8272(3) 0.2358(4) 0.154(4) Uani 1 1 d G U . . .
H28 H 0.474548 0.840151 0.242974 0.185 Uiso 1 1 d G U . . .
C29 C 0.4368(3) 0.7882(3) 0.2587(4) 0.147(3) Uani 1 1 d G U . . .
H29 H 0.456554 0.774863 0.282521 0.177 Uiso 1 1 d G U . . .
N5 N 0.5353(3) 0.8391(3) 0.5527(4) 0.107(3) Uani 1 1 d G U . . .
C30 C 0.5331(4) 0.8362(3) 0.6063(5) 0.112(3) Uani 1 1 d G U . . .
H30 H 0.528366 0.808833 0.622230 0.135 Uiso 1 1 d G U . . .
C31 C 0.5375(4) 0.8715(4) 0.6392(3) 0.118(3) Uani 1 1 d G U . . .
H31 H 0.535948 0.868661 0.677192 0.142 Uiso 1 1 d G U . . .
C32 C 0.5442(4) 0.9113(3) 0.6158(5) 0.121(3) Uani 1 1 d G U . . .
H32 H 0.546958 0.936204 0.637589 0.145 Uiso 1 1 d G U . . .
C33 C 0.5469(4) 0.9145(3) 0.5604(5) 0.119(3) Uani 1 1 d G U . . .
H33 H 0.551745 0.941431 0.543760 0.143 Uiso 1 1 d G U . . .
C34 C 0.5423(4) 0.8777(4) 0.5297(3) 0.112(3) Uani 1 1 d G U . . .
N6 N 0.6426(3) 0.8111(3) 0.5518(4) 0.097(3) Uani 1 1 d G U . . .
C35 C 0.6417(3) 0.8080(3) 0.6055(4) 0.101(3) Uani 1 1 d G U . . .
H35 H 0.632488 0.781915 0.621488 0.121 Uiso 1 1 d G U . . .
C36 C 0.6538(4) 0.8416(4) 0.6383(3) 0.107(3) Uani 1 1 d G U . . .
H36 H 0.653026 0.838682 0.676348 0.128 Uiso 1 1 d G U . . .
C37 C 0.6670(4) 0.8797(3) 0.6148(4) 0.110(3) Uani 1 1 d G U . . .
H37 H 0.675130 0.903391 0.636591 0.132 Uiso 1 1 d G U . . .
C38 C 0.6683(4) 0.8829(3) 0.5594(5) 0.107(3) Uani 1 1 d G U . . .
H38 H 0.677587 0.908625 0.542624 0.129 Uiso 1 1 d G U . . .
C39 C 0.6559(3) 0.8479(4) 0.5287(3) 0.101(3) Uani 1 1 d G U . . .
C40 C 0.4930(6) 0.5976(8) 0.1350(9) 0.151(9) Uani 1 1 d . . . . .
H40A H 0.497856 0.582886 0.100701 0.227 Uiso 1 1 calc R U . . .
H40B H 0.505749 0.580746 0.164223 0.227 Uiso 1 1 calc R U . . .
H40C H 0.506349 0.626032 0.133914 0.227 Uiso 1 1 calc R U . . .
C41 C 0.3555(8) 0.7141(7) 0.3988(7) 0.138(8) Uani 1 1 d . . . . .
H41A H 0.346194 0.731405 0.429485 0.206 Uiso 1 1 calc R U . . .
H41B H 0.382296 0.699262 0.407798 0.206 Uiso 1 1 calc R U . . .
H41C H 0.333333 0.692837 0.390189 0.206 Uiso 1 1 calc R U . . .
C42 C 0.4432(9) 0.7462(10) 0.500000 0.115(8) Uani 1 2 d S T P . .
H42A H 0.415280 0.748267 0.517880 0.138 Uiso 0.5 1 calc R U P . .
H42B H 0.461355 0.725643 0.519261 0.138 Uiso 0.5 1 calc R U P . .
H42C H 0.439174 0.736534 0.462860 0.138 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.914(10) . ?
Cu1 O5 1.959(10) . ?
Cu1 N2 1.989(7) . ?
Cu1 N1 1.992(7) . ?
Cu1 O7 2.197(11) . ?
Cu1 Cu2 3.059(3) . ?
Cu2 O2 1.924(11) . ?
Cu2 O6 1.940(10) . ?
Cu2 N3 1.981(8) . ?
Cu2 N4 1.987(9) . ?
Cu2 O8 2.221(11) . ?
Cu3 O3 1.948(10) 10_556 ?
Cu3 O3 1.949(10) . ?
Cu3 N5 1.955(8) . ?
Cu3 N5 1.955(8) 10_556 ?
Cu3 O9 2.185(16) . ?
Cu3 Cu4 3.011(4) . ?
Cu4 O4 1.922(10) . ?
Cu4 O4 1.922(10) 10_556 ?
Cu4 N6 1.992(8) 10_556 ?
Cu4 N6 1.993(8) . ?
O1 C1 1.250(16) . ?
O2 C1 1.263(16) . ?
O3 C6 1.244(17) . ?
O4 C6 1.298(18) . ?
O5 C7 1.251(17) . ?
O6 C7 1.256(17) . ?
O7 C40 1.359(19) . ?
O8 C41 1.40(2) . ?
O9 C42 1.36(3) . ?
C1 C2 1.51(2) . ?
C2 C3 1.361(19) . ?
C2 C9 1.381(19) 4_565 ?
C3 C4 1.394(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.361(18) . ?
C4 C6 1.50(2) . ?
C5 C8 1.414(18) 4_565 ?
C5 H5A 0.9500 . ?
C7 C8 1.50(2) . ?
C8 C9 1.361(18) . ?
C9 H9 0.9500 . ?
N1 C10 1.3394 . ?
N1 C14 1.3478 . ?
N2 C19 1.3378 . ?
N2 C15 1.3522 . ?
C10 C11 1.3788 . ?
C10 H10 0.9502 . ?
C11 C12 1.3861 . ?
C11 H11 0.9506 . ?
C12 C13 1.3827 . ?
C12 H12 0.9502 . ?
C13 C14 1.3852 . ?
C13 H13 0.9498 . ?
C14 C15 1.4725 . ?
C15 C16 1.3854 . ?
C16 C17 1.3833 . ?
C16 H16 0.9502 . ?
C17 C18 1.3852 . ?
C17 H17 0.9498 . ?
C18 C19 1.3824 . ?
C18 H18 0.9505 . ?
C19 H19 0.9504 . ?
N3 C20 1.3394 . ?
N3 C24 1.3478 . ?
N4 C29 1.3378 . ?
N4 C25 1.3521 . ?
C20 C21 1.3788 . ?
C20 H20 0.9503 . ?
C21 C22 1.3862 . ?
C21 H21 0.9505 . ?
C22 C23 1.3827 . ?
C22 H22 0.9501 . ?
C23 C24 1.3852 . ?
C23 H23 0.9499 . ?
C24 C25 1.4725 . ?
C25 C26 1.3854 . ?
C26 C27 1.3834 . ?
C26 H26 0.9501 . ?
C27 C28 1.3852 . ?
C27 H27 0.9498 . ?
C28 C29 1.3824 . ?
C28 H28 0.9506 . ?
C29 H29 0.9504 . ?
N5 C30 1.3394 . ?
N5 C34 1.3478 . ?
C30 C31 1.3787 . ?
C30 H30 0.9503 . ?
C31 C32 1.3862 . ?
C31 H31 0.9506 . ?
C32 C33 1.3826 . ?
C32 H32 0.9502 . ?
C33 C34 1.3851 . ?
C33 H33 0.9500 . ?
C34 C34 1.478(17) 10_556 ?
N6 C35 1.3393 . ?
N6 C39 1.3479 . ?
C35 C36 1.3788 . ?
C35 H35 0.9503 . ?
C36 C37 1.3861 . ?
C36 H36 0.9506 . ?
C37 C38 1.3826 . ?
C37 H37 0.9502 . ?
C38 C39 1.3852 . ?
C38 H38 0.9499 . ?
C39 C39 1.429(15) 10_556 ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 H42A 0.98(12) 10_556 ?
C42 H42B 0.98(13) 10_556 ?
C42 H42C 0.980(6) 10_556 ?

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 O5 90.6(4) . . ?
O1 Cu1 N2 94.1(4) . . ?
O5 Cu1 N2 165.3(4) . . ?
O1 Cu1 N1 174.3(4) . . ?
O5 Cu1 N1 93.5(3) . . ?
N2 Cu1 N1 81.0(2) . . ?
O1 Cu1 O7 91.4(4) . . ?
O5 Cu1 O7 94.3(4) . . ?
N2 Cu1 O7 99.6(4) . . ?
N1 Cu1 O7 92.4(4) . . ?
O1 Cu1 Cu2 76.8(3) . . ?
O5 Cu1 Cu2 79.3(3) . . ?
N2 Cu1 Cu2 88.1(2) . . ?
N1 Cu1 Cu2 99.9(2) . . ?
O7 Cu1 Cu2 166.4(3) . . ?
O2 Cu2 O6 91.5(4) . . ?
O2 Cu2 N3 166.9(4) . . ?
O6 Cu2 N3 92.8(4) . . ?
O2 Cu2 N4 93.9(4) . . ?
O6 Cu2 N4 174.0(4) . . ?
N3 Cu2 N4 81.3(2) . . ?
O2 Cu2 O8 91.5(4) . . ?
O6 Cu2 O8 91.2(4) . . ?
N3 Cu2 O8 100.8(3) . . ?
N4 Cu2 O8 91.2(4) . . ?
O2 Cu2 Cu1 78.3(3) . . ?
O6 Cu2 Cu1 76.2(3) . . ?
N3 Cu2 Cu1 90.7(2) . . ?
N4 Cu2 Cu1 102.4(2) . . ?
O8 Cu2 Cu1 163.4(3) . . ?
O3 Cu3 O3 91.1(6) 10_556 . ?
O3 Cu3 N5 92.2(5) 10_556 . ?
O3 Cu3 N5 174.4(5) . . ?
O3 Cu3 N5 174.4(5) 10_556 10_556 ?
O3 Cu3 N5 92.2(5) . 10_556 ?
N5 Cu3 N5 84.2(8) . 10_556 ?
O3 Cu3 O9 87.5(5) 10_556 . ?
O3 Cu3 O9 87.5(5) . . ?
N5 Cu3 O9 97.1(5) . . ?
N5 Cu3 O9 97.1(5) 10_556 . ?
O3 Cu3 Cu4 77.1(3) 10_556 . ?
O3 Cu3 Cu4 77.1(3) . . ?
N5 Cu3 Cu4 99.3(3) . . ?
N5 Cu3 Cu4 99.3(3) 10_556 . ?
O9 Cu3 Cu4 157.9(5) . . ?
O4 Cu4 O4 91.8(6) . 10_556 ?
O4 Cu4 N6 93.5(5) . 10_556 ?
O4 Cu4 N6 171.7(5) 10_556 10_556 ?
O4 Cu4 N6 171.7(5) . . ?
O4 Cu4 N6 93.5(5) 10_556 . ?
N6 Cu4 N6 80.6(7) 10_556 . ?
O4 Cu4 Cu3 80.8(4) . . ?
O4 Cu4 Cu3 80.8(4) 10_556 . ?
N6 Cu4 Cu3 93.7(3) 10_556 . ?
N6 Cu4 Cu3 93.7(3) . . ?
C1 O1 Cu1 129.3(10) . . ?
C1 O2 Cu2 126.7(10) . . ?
C6 O3 Cu3 130.1(11) . . ?
C6 O4 Cu4 125.1(11) . . ?
C7 O5 Cu1 123.9(10) . . ?
C7 O6 Cu2 129.7(10) . . ?
C40 O7 Cu1 129.2(12) . . ?
C41 O8 Cu2 119.5(11) . . ?
C42 O9 Cu3 122.0(17) . . ?
O1 C1 O2 127.2(15) . . ?
O1 C1 C2 117.5(14) . . ?
O2 C1 C2 115.4(14) . . ?
C3 C2 C9 119.3(14) . 4_565 ?
C3 C2 C1 121.5(15) . . ?
C9 C2 C1 119.2(14) 4_565 . ?
C2 C3 C4 121.1(14) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.0(14) . . ?
C5 C4 C6 121.1(15) . . ?
C3 C4 C6 119.7(14) . . ?
C4 C5 C8 120.6(14) . 4_565 ?
C4 C5 H5A 119.7 . . ?
C8 C5 H5A 119.7 4_565 . ?
O3 C6 O4 126.4(15) . . ?
O3 C6 C4 117.9(16) . . ?
O4 C6 C4 115.6(15) . . ?
O5 C7 O6 128.4(15) . . ?
O5 C7 C8 115.3(15) . . ?
O6 C7 C8 116.3(14) . . ?
C9 C8 C5 118.5(14) . 3_655 ?
C9 C8 C7 120.9(14) . . ?
C5 C8 C7 120.0(14) 3_655 . ?
C8 C9 C2 121.4(14) . 3_655 ?
C8 C9 H9 119.3 . . ?
C2 C9 H9 119.3 3_655 . ?
C10 N1 C14 119.5 . . ?
C10 N1 Cu1 125.1(2) . . ?
C14 N1 Cu1 115.0(2) . . ?
C19 N2 C15 119.8 . . ?
C19 N2 Cu1 125.3(2) . . ?
C15 N2 Cu1 114.9(2) . . ?
N1 C10 C11 122.0 . . ?
N1 C10 H10 119.0 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C12 118.8 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C13 C12 C11 119.4 . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 119.0 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
N1 C14 C13 121.4 . . ?
N1 C14 C15 114.2 . . ?
C13 C14 C15 124.4 . . ?
N2 C15 C16 120.9 . . ?
N2 C15 C14 114.5 . . ?
C16 C15 C14 124.6 . . ?
C17 C16 C15 119.2 . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 119.5 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 118.6 . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
N2 C19 C18 121.9 . . ?
N2 C19 H19 119.1 . . ?
C18 C19 H19 119.0 . . ?
C20 N3 C24 119.5 . . ?
C20 N3 Cu2 125.2(3) . . ?
C24 N3 Cu2 115.2(3) . . ?
C29 N4 C25 119.8 . . ?
C29 N4 Cu2 125.4(3) . . ?
C25 N4 Cu2 114.7(3) . . ?
N3 C20 C21 122.0 . . ?
N3 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C22 118.8 . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C23 C22 C21 119.4 . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 119.0 . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
N3 C24 C23 121.4 . . ?
N3 C24 C25 114.2 . . ?
C23 C24 C25 124.4 . . ?
N4 C25 C26 120.9 . . ?
N4 C25 C24 114.5 . . ?
C26 C25 C24 124.6 . . ?
C27 C26 C25 119.2 . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 119.5 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 118.6 . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
N4 C29 C28 121.9 . . ?
N4 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C30 N5 C34 119.5 . . ?
C30 N5 Cu3 127.9(7) . . ?
C34 N5 Cu3 112.5(7) . . ?
N5 C30 C31 122.0 . . ?
N5 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C32 118.8 . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C33 C32 C31 119.4 . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 119.0 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
N5 C34 C33 121.4 . . ?
N5 C34 C34 115.1 . 10_556 ?
C33 C34 C34 123.5 . 10_556 ?
C35 N6 C39 119.5 . . ?
C35 N6 Cu4 126.0(6) . . ?
C39 N6 Cu4 114.4(6) . . ?
N6 C35 C36 122.0 . . ?
N6 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C37 118.8 . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C38 C37 C36 119.4 . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C39 119.0 . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
N6 C39 C38 121.3 . . ?
N6 C39 C39 115.2 . 10_556 ?
C38 C39 C39 123.4 . 10_556 ?
O7 C40 H40A 109.5 . . ?
O7 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O7 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O8 C41 H41A 109.5 . . ?
O8 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O8 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O9 C42 H42A 109.5 . . ?
O9 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O9 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O9 C42 H42A 109(3) . 10_556 ?
H42A C42 H42A 54.0 . 10_556 ?
H42B C42 H42A 141.0 . 10_556 ?
H42C C42 H42A 58.5 . 10_556 ?
O9 C42 H42B 109(3) . 10_556 ?
H42A C42 H42B 141.0 . 10_556 ?
H42B C42 H42B 58.5 . 10_556 ?
H42C C42 H42B 54.0 . 10_556 ?
H42A C42 H42B 109.5 10_556 10_556 ?
O9 C42 H42C 109.47(15) . 10_556 ?
H42A C42 H42C 58.5 . 10_556 ?
H42B C42 H42C 54.0 . 10_556 ?
H42C C42 H42C 141.0 . 10_556 ?
H42A C42 H42C 109.5 10_556 10_556 ?
H42B C42 H42C 109.5 10_556 10_556 ?

_refine_diff_density_max         0.625
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.102


####################################################################### 
# 
# 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_eric165_sq
_database_code_depnum_ccdc_archive 'CCDC 1839944'
loop_
_audit_author_name
_audit_author_address
'Glenn Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2018-04-26 deposited with the CCDC.	2019-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H42 Mo2 N8, 0.5(C2 H3 N)'
_chemical_formula_sum            'C39 H43.50 Mo2 N8.50'
_chemical_formula_weight         823.20

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'
Mo Mo -1.6832 0.6857 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.0829(5)
_cell_length_b                   18.2035(6)
_cell_length_c                   19.6805(7)
_cell_angle_alpha                64.0710(10)
_cell_angle_beta                 82.3250(10)
_cell_angle_gamma                89.9970(10)
_cell_volume                     5124.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      22.59

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_F_000             1684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.295
_exptl_crystal_size_min          0.144
_exptl_absorpt_coefficient_mu    0.518
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6959
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'APEX3 (Bruker, 2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            96943
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.276
_diffrn_reflns_theta_max         27.125
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             22619
_reflns_number_gt                13717
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22619
_refine_ls_number_parameters     909
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1183
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.33440(2) 0.63581(2) 0.23828(2) 0.03595(8) Uani 1 1 d . . . . .
Mo2 Mo 0.46425(2) 0.63902(2) 0.24610(2) 0.03571(8) Uani 1 1 d . . . . .
Mo3 Mo 0.21326(2) -0.12795(2) 0.74002(2) 0.04182(9) Uani 1 1 d . . . . .
Mo4 Mo 0.34554(2) -0.12881(2) 0.73666(2) 0.03947(8) Uani 1 1 d . . . . .
N1 N 0.34718(16) 0.74425(15) 0.13537(14) 0.0348(6) Uani 1 1 d . . . . .
N2 N 0.48840(16) 0.74692(15) 0.14247(14) 0.0357(6) Uani 1 1 d . . . . .
N3 N 0.34946(17) 0.56041(16) 0.18248(15) 0.0373(6) Uani 1 1 d . . . . .
N4 N 0.48829(16) 0.55811(15) 0.19568(14) 0.0358(6) Uani 1 1 d . . . . .
N5 N 0.28116(19) 0.70188(18) 0.30142(17) 0.0476(7) Uani 1 1 d . . . . .
N6 N 0.46659(18) 0.71466(17) 0.30617(16) 0.0442(7) Uani 1 1 d . . . . .
N7 N 0.28502(19) 0.52847(19) 0.34097(17) 0.0500(8) Uani 1 1 d . . . . .
N8 N 0.47028(19) 0.53477(18) 0.35490(17) 0.0472(7) Uani 1 1 d . . . . .
N9 N 0.20393(17) -0.04347(17) 0.78612(16) 0.0433(7) Uani 1 1 d . . . . .
N10 N 0.34628(17) -0.04538(16) 0.78515(15) 0.0380(6) Uani 1 1 d . . . . .
N11 N 0.19406(17) -0.23049(16) 0.84690(15) 0.0395(7) Uani 1 1 d . . . . .
N12 N 0.33637(17) -0.23081(16) 0.84379(15) 0.0371(6) Uani 1 1 d . . . . .
N13 N 0.1981(2) -0.0234(2) 0.63481(17) 0.0538(8) Uani 1 1 d . . . . .
N14 N 0.38956(19) -0.02666(18) 0.62589(17) 0.0486(8) Uani 1 1 d . . . . .
N15 N 0.1876(2) -0.1990(2) 0.68012(18) 0.0588(9) Uani 1 1 d . . . . .
N16 N 0.37584(19) -0.20669(18) 0.68032(16) 0.0474(7) Uani 1 1 d . . . . .
N17 N 0.7799(4) -0.1393(5) 0.8153(4) 0.160(3) Uani 1 1 d . . . . .
C1 C 0.1964(2) 0.7546(2) 0.1412(2) 0.0503(9) Uani 1 1 d . . . . .
H1 H 0.190109 0.708761 0.190002 0.060 Uiso 1 1 calc R U . . .
C2 C 0.1260(2) 0.7914(2) 0.1125(2) 0.0558(10) Uani 1 1 d . . . . .
H2 H 0.072173 0.770123 0.141712 0.067 Uiso 1 1 calc R U . . .
C3 C 0.1319(2) 0.8592(2) 0.0415(2) 0.0508(9) Uani 1 1 d . . . . .
C4 C 0.2111(2) 0.8845(2) 0.0008(2) 0.0555(10) Uani 1 1 d . . . . .
H4 H 0.217221 0.930011 -0.048208 0.067 Uiso 1 1 calc R U . . .
C5 C 0.2824(2) 0.8468(2) 0.0279(2) 0.0510(9) Uani 1 1 d . . . . .
H5 H 0.335625 0.864905 -0.003347 0.061 Uiso 1 1 calc R U . . .
C6 C 0.2764(2) 0.7828(2) 0.10047(18) 0.0370(8) Uani 1 1 d . . . . .
C7 C 0.0548(2) 0.9013(3) 0.0133(2) 0.0687(12) Uani 1 1 d . . . . .
H7A H 0.071382 0.953147 -0.032110 0.103 Uiso 1 1 calc R U . . .
H7B H 0.022121 0.912044 0.053373 0.103 Uiso 1 1 calc R U . . .
H7C H 0.020513 0.866164 0.000268 0.103 Uiso 1 1 calc R U . . .
C8 C 0.5966(2) 0.8152(2) 0.0303(2) 0.0519(9) Uani 1 1 d . . . . .
H8 H 0.558584 0.812506 -0.001616 0.062 Uiso 1 1 calc R U . . .
C9 C 0.6776(3) 0.8491(2) -0.0010(2) 0.0614(11) Uani 1 1 d . . . . .
H9 H 0.694907 0.868776 -0.054347 0.074 Uiso 1 1 calc R U . . .
C10 C 0.7343(2) 0.8548(2) 0.0444(3) 0.0636(12) Uani 1 1 d . . . . .
C11 C 0.7079(2) 0.8253(2) 0.1211(3) 0.0592(11) Uani 1 1 d . . . . .
H11 H 0.745828 0.828549 0.152896 0.071 Uiso 1 1 calc R U . . .
C12 C 0.6272(2) 0.7907(2) 0.1535(2) 0.0475(9) Uani 1 1 d . . . . .
H12 H 0.610354 0.770577 0.206962 0.057 Uiso 1 1 calc R U . . .
C13 C 0.5709(2) 0.78527(19) 0.1082(2) 0.0396(8) Uani 1 1 d . . . . .
C14 C 0.8230(3) 0.8934(3) 0.0090(3) 0.0944(17) Uani 1 1 d . . . . .
H14A H 0.849090 0.867787 -0.022462 0.142 Uiso 1 1 calc R U . . .
H14B H 0.856402 0.885006 0.049670 0.142 Uiso 1 1 calc R U . . .
H14C H 0.820518 0.952186 -0.022901 0.142 Uiso 1 1 calc R U . . .
C15 C 0.4239(2) 0.7809(2) 0.10711(18) 0.0373(8) Uani 1 1 d . . . . .
H15 H 0.432477 0.831090 0.061868 0.045 Uiso 1 1 calc R U . . .
C16 C 0.2000(2) 0.5426(2) 0.1820(2) 0.0537(10) Uani 1 1 d . . . . .
H16 H 0.189284 0.551645 0.226272 0.064 Uiso 1 1 calc R U . . .
C17 C 0.1334(3) 0.5305(2) 0.1496(3) 0.0645(11) Uani 1 1 d . . . . .
H17 H 0.077651 0.532491 0.171542 0.077 Uiso 1 1 calc R U . . .
C18 C 0.1456(3) 0.5157(2) 0.0867(2) 0.0568(10) Uani 1 1 d . . . . .
C19 C 0.2269(2) 0.5151(2) 0.0553(2) 0.0544(10) Uani 1 1 d . . . . .
H19 H 0.236868 0.505295 0.011404 0.065 Uiso 1 1 calc R U . . .
C20 C 0.2947(2) 0.5284(2) 0.0858(2) 0.0501(9) Uani 1 1 d . . . . .
H20 H 0.350258 0.528554 0.062142 0.060 Uiso 1 1 calc R U . . .
C21 C 0.2823(2) 0.54166(19) 0.1505(2) 0.0430(8) Uani 1 1 d . . . . .
C22 C 0.0720(3) 0.5030(3) 0.0514(3) 0.0747(13) Uani 1 1 d . . . . .
H22A H 0.060742 0.555308 0.010196 0.112 Uiso 1 1 calc R U . . .
H22B H 0.022135 0.481865 0.090506 0.112 Uiso 1 1 calc R U . . .
H22C H 0.085572 0.463656 0.030603 0.112 Uiso 1 1 calc R U . . .
C23 C 0.5785(2) 0.4510(2) 0.1890(2) 0.0565(10) Uani 1 1 d . . . . .
H23 H 0.530712 0.418293 0.192140 0.068 Uiso 1 1 calc R U . . .
C24 C 0.6580(2) 0.4239(2) 0.1826(2) 0.0583(10) Uani 1 1 d . . . . .
H24 H 0.663523 0.373548 0.179391 0.070 Uiso 1 1 calc R U . . .
C25 C 0.7302(2) 0.4668(2) 0.1807(2) 0.0506(9) Uani 1 1 d . . . . .
C26 C 0.7183(2) 0.5406(2) 0.1825(2) 0.0609(11) Uani 1 1 d . . . . .
H26 H 0.765828 0.572661 0.180799 0.073 Uiso 1 1 calc R U . . .
C27 C 0.6392(2) 0.5700(2) 0.1867(2) 0.0534(10) Uani 1 1 d . . . . .
H27 H 0.633809 0.621880 0.186868 0.064 Uiso 1 1 calc R U . . .
C28 C 0.5684(2) 0.52513(19) 0.19074(17) 0.0367(8) Uani 1 1 d . . . . .
C29 C 0.8163(2) 0.4355(3) 0.1755(3) 0.0749(13) Uani 1 1 d . . . . .
H29A H 0.841980 0.457937 0.121847 0.112 Uiso 1 1 calc R U . . .
H29B H 0.811454 0.375629 0.197644 0.112 Uiso 1 1 calc R U . . .
H29C H 0.851391 0.452642 0.203772 0.112 Uiso 1 1 calc R U . . .
C30 C 0.4235(2) 0.5323(2) 0.17477(18) 0.0395(8) Uani 1 1 d . . . . .
H30 H 0.430705 0.493768 0.154324 0.047 Uiso 1 1 calc R U . . .
C31 C 0.2487(3) 0.7276(3) 0.3393(2) 0.0633(11) Uani 1 1 d . . . . .
C32 C 0.2064(4) 0.7597(4) 0.3906(3) 0.125(2) Uani 1 1 d . . . . .
H32A H 0.227118 0.816557 0.373198 0.187 Uiso 1 1 calc R U . . .
H32B H 0.218312 0.726542 0.442573 0.187 Uiso 1 1 calc R U . . .
H32C H 0.145622 0.757305 0.390164 0.187 Uiso 1 1 calc R U . . .
C33 C 0.4673(2) 0.7556(2) 0.3351(2) 0.0519(9) Uani 1 1 d . . . . .
C34 C 0.4671(3) 0.8101(3) 0.3732(3) 0.0863(15) Uani 1 1 d . . . . .
H34A H 0.522344 0.839429 0.360028 0.129 Uiso 1 1 calc R U . . .
H34B H 0.454661 0.777284 0.428691 0.129 Uiso 1 1 calc R U . . .
H34C H 0.424023 0.849622 0.356086 0.129 Uiso 1 1 calc R U . . .
C35 C 0.2608(3) 0.4715(3) 0.3940(2) 0.0607(11) Uani 1 1 d . . . . .
C36 C 0.2302(3) 0.3978(3) 0.4634(3) 0.0952(17) Uani 1 1 d . . . . .
H36A H 0.169309 0.388879 0.467076 0.143 Uiso 1 1 calc R U . . .
H36B H 0.242491 0.404291 0.507943 0.143 Uiso 1 1 calc R U . . .
H36C H 0.258156 0.350657 0.461694 0.143 Uiso 1 1 calc R U . . .
C37 C 0.4703(2) 0.4801(2) 0.4121(2) 0.0507(9) Uani 1 1 d . . . . .
C38 C 0.4683(3) 0.4095(2) 0.4869(2) 0.0706(13) Uani 1 1 d . . . . .
H38A H 0.525830 0.398167 0.497885 0.106 Uiso 1 1 calc R U . . .
H38B H 0.441231 0.361535 0.486398 0.106 Uiso 1 1 calc R U . . .
H38C H 0.436393 0.421620 0.526447 0.106 Uiso 1 1 calc R U . . .
C39 C 0.1218(3) 0.0762(3) 0.7685(3) 0.0675(12) Uani 1 1 d . . . . .
H39 H 0.171610 0.110910 0.753439 0.081 Uiso 1 1 calc R U . . .
C40 C 0.0437(3) 0.1084(3) 0.7690(3) 0.0814(15) Uani 1 1 d . . . . .
H40 H 0.040839 0.165090 0.755618 0.098 Uiso 1 1 calc R U . . .
C41 C -0.0303(3) 0.0600(3) 0.7885(2) 0.0633(11) Uani 1 1 d . . . . .
C42 C -0.0245(2) -0.0205(3) 0.8090(2) 0.0611(11) Uani 1 1 d . . . . .
H42 H -0.074330 -0.054746 0.822311 0.073 Uiso 1 1 calc R U . . .
C43 C 0.0527(2) -0.0542(2) 0.8111(2) 0.0592(10) Uani 1 1 d . . . . .
H43 H 0.054712 -0.111512 0.827486 0.071 Uiso 1 1 calc R U . . .
C44 C 0.1269(2) -0.0062(2) 0.78976(19) 0.0443(8) Uani 1 1 d . . . . .
C45 C -0.1149(3) 0.0965(3) 0.7846(3) 0.0878(15) Uani 1 1 d . . . . .
H45A H -0.106777 0.156383 0.758462 0.132 Uiso 1 1 calc R U . . .
H45B H -0.144647 0.079400 0.836484 0.132 Uiso 1 1 calc R U . . .
H45C H -0.148000 0.077538 0.756344 0.132 Uiso 1 1 calc R U . . .
C46 C 0.4195(2) 0.0071(2) 0.8589(2) 0.0538(10) Uani 1 1 d . . . . .
H46 H 0.367331 0.011636 0.885342 0.065 Uiso 1 1 calc R U . . .
C47 C 0.4936(3) 0.0290(2) 0.8757(2) 0.0638(11) Uani 1 1 d . . . . .
H47 H 0.490965 0.048189 0.913617 0.077 Uiso 1 1 calc R U . . .
C48 C 0.5706(2) 0.0239(2) 0.8395(2) 0.0522(10) Uani 1 1 d . . . . .
C49 C 0.5714(2) -0.0053(3) 0.7862(2) 0.0650(12) Uani 1 1 d . . . . .
H49 H 0.623931 -0.010701 0.760887 0.078 Uiso 1 1 calc R U . . .
C50 C 0.4983(2) -0.0271(2) 0.7678(2) 0.0591(11) Uani 1 1 d . . . . .
H50 H 0.501391 -0.046397 0.729887 0.071 Uiso 1 1 calc R U . . .
C51 C 0.4201(2) -0.02118(19) 0.80448(19) 0.0404(8) Uani 1 1 d . . . . .
C52 C 0.6520(3) 0.0517(3) 0.8551(3) 0.0746(13) Uani 1 1 d . . . . .
H52A H 0.699426 0.028984 0.835701 0.112 Uiso 1 1 calc R U . . .
H52B H 0.649956 0.032479 0.910280 0.112 Uiso 1 1 calc R U . . .
H52C H 0.659011 0.111637 0.829467 0.112 Uiso 1 1 calc R U . . .
C53 C 0.2747(2) -0.0138(2) 0.79616(18) 0.0421(8) Uani 1 1 d . . . . .
H53 H 0.273625 0.029369 0.811001 0.050 Uiso 1 1 calc R U . . .
C54 C 0.0470(2) -0.2656(2) 0.8523(2) 0.0553(10) Uani 1 1 d . . . . .
H54 H 0.058926 -0.257728 0.800869 0.066 Uiso 1 1 calc R U . . .
C55 C -0.0347(2) -0.2832(2) 0.8888(2) 0.0577(10) Uani 1 1 d . . . . .
H55 H -0.078492 -0.286357 0.862038 0.069 Uiso 1 1 calc R U . . .
C56 C -0.0538(2) -0.2964(2) 0.9639(3) 0.0598(11) Uani 1 1 d . . . . .
C57 C 0.0113(2) -0.2924(2) 1.0014(2) 0.0552(10) Uani 1 1 d . . . . .
H57 H -0.000677 -0.302778 1.053473 0.066 Uiso 1 1 calc R U . . .
C58 C 0.0932(2) -0.2737(2) 0.9651(2) 0.0495(9) Uani 1 1 d . . . . .
H58 H 0.136887 -0.270762 0.992114 0.059 Uiso 1 1 calc R U . . .
C59 C 0.1119(2) -0.25917(19) 0.8892(2) 0.0425(8) Uani 1 1 d . . . . .
C60 C -0.1445(3) -0.3157(3) 1.0042(3) 0.0841(15) Uani 1 1 d . . . . .
H60A H -0.181052 -0.278002 0.970605 0.126 Uiso 1 1 calc R U . . .
H60B H -0.148454 -0.309449 1.051463 0.126 Uiso 1 1 calc R U . . .
H60C H -0.162260 -0.372129 1.016313 0.126 Uiso 1 1 calc R U . . .
C61 C 0.4102(2) -0.2878(2) 0.95657(19) 0.0448(9) Uani 1 1 d . . . . .
H61 H 0.362327 -0.282203 0.987496 0.054 Uiso 1 1 calc R U . . .
C62 C 0.4806(2) -0.3192(2) 0.9876(2) 0.0494(9) Uani 1 1 d . . . . .
H62 H 0.480491 -0.335923 1.040625 0.059 Uiso 1 1 calc R U . . .
C63 C 0.5528(2) -0.3277(2) 0.9444(2) 0.0475(9) Uani 1 1 d . . . . .
C64 C 0.5508(2) -0.3031(2) 0.8676(2) 0.0497(9) Uani 1 1 d . . . . .
H64 H 0.599027 -0.307980 0.836624 0.060 Uiso 1 1 calc R U . . .
C65 C 0.4797(2) -0.2711(2) 0.8347(2) 0.0474(9) Uani 1 1 d . . . . .
H65 H 0.479759 -0.254165 0.781712 0.057 Uiso 1 1 calc R U . . .
C66 C 0.4090(2) -0.26412(19) 0.87911(18) 0.0377(8) Uani 1 1 d . . . . .
C67 C 0.6316(3) -0.3609(3) 0.9790(2) 0.0690(12) Uani 1 1 d . . . . .
H67A H 0.673806 -0.364880 0.940100 0.103 Uiso 1 1 calc R U . . .
H67B H 0.617809 -0.415303 1.021789 0.103 Uiso 1 1 calc R U . . .
H67C H 0.654035 -0.323954 0.997298 0.103 Uiso 1 1 calc R U . . .
C68 C 0.2606(2) -0.2626(2) 0.87995(19) 0.0406(8) Uani 1 1 d . . . . .
H68 H 0.253602 -0.308044 0.929074 0.049 Uiso 1 1 calc R U . . .
C69 C 0.1927(3) 0.0347(3) 0.5832(3) 0.0747(13) Uani 1 1 d . . . . .
C70 C 0.1871(4) 0.1126(3) 0.5147(3) 0.124(2) Uani 1 1 d . . . . .
H70A H 0.227295 0.114826 0.471694 0.186 Uiso 1 1 calc R U . . .
H70B H 0.200221 0.158801 0.525335 0.186 Uiso 1 1 calc R U . . .
H70C H 0.129995 0.115824 0.501743 0.186 Uiso 1 1 calc R U . . .
C71 C 0.4116(3) 0.0271(2) 0.5691(2) 0.0543(10) Uani 1 1 d . . . . .
C72 C 0.4400(3) 0.0977(3) 0.4950(2) 0.0787(14) Uani 1 1 d . . . . .
H72A H 0.437576 0.081749 0.453760 0.118 Uiso 1 1 calc R U . . .
H72B H 0.497893 0.115704 0.493518 0.118 Uiso 1 1 calc R U . . .
H72C H 0.403305 0.142585 0.488547 0.118 Uiso 1 1 calc R U . . .
C73 C 0.1736(3) -0.2263(3) 0.6412(3) 0.0821(15) Uani 1 1 d . . . . .
C74 C 0.1569(4) -0.2622(5) 0.5902(4) 0.158(3) Uani 1 1 d . . . . .
H74A H 0.196717 -0.236922 0.542668 0.237 Uiso 1 1 calc R U . . .
H74B H 0.099381 -0.252495 0.578666 0.237 Uiso 1 1 calc R U . . .
H74C H 0.163554 -0.321271 0.615252 0.237 Uiso 1 1 calc R U . . .
C75 C 0.3890(2) -0.2482(2) 0.6516(2) 0.0536(10) Uani 1 1 d . . . . .
C76 C 0.4063(3) -0.3035(3) 0.6153(3) 0.0830(15) Uani 1 1 d . . . . .
H76A H 0.402289 -0.274112 0.560750 0.125 Uiso 1 1 calc R U . . .
H76B H 0.365046 -0.350640 0.639370 0.125 Uiso 1 1 calc R U . . .
H76C H 0.462965 -0.322560 0.621825 0.125 Uiso 1 1 calc R U . . .
C77 C 0.7505(4) -0.1389(4) 0.7680(3) 0.0977(18) Uani 1 1 d . . . . .
C78 C 0.7037(4) -0.1406(3) 0.7108(3) 0.118(2) Uani 1 1 d . . . . .
H78A H 0.724117 -0.094558 0.661310 0.178 Uiso 1 1 calc R U . . .
H78B H 0.643834 -0.136199 0.725381 0.178 Uiso 1 1 calc R U . . .
H78C H 0.711279 -0.192155 0.707047 0.178 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
Mo1 N3 2.097(3) . ?
Mo1 N1 2.106(3) . ?
Mo1 Mo2 2.1170(4) . ?
Mo1 N7 2.157(3) . ?
Mo1 N5 2.179(3) . ?
Mo2 N2 2.110(3) . ?
Mo2 N4 2.116(3) . ?
Mo2 N8 2.167(3) . ?
Mo2 N6 2.175(3) . ?
Mo3 N9 2.096(3) . ?
Mo3 N11 2.097(3) . ?
Mo3 Mo4 2.1199(4) . ?
Mo3 N13 2.158(3) . ?
Mo3 N15 2.167(3) . ?
Mo4 N12 2.099(3) . ?
Mo4 N10 2.118(3) . ?
Mo4 N16 2.170(3) . ?
Mo4 N14 2.180(3) . ?
N1 C15 1.330(4) . ?
N1 C6 1.431(4) . ?
N2 C15 1.326(4) . ?
N2 C13 1.433(4) . ?
N3 C30 1.313(4) . ?
N3 C21 1.431(4) . ?
N4 C30 1.326(4) . ?
N4 C28 1.430(4) . ?
N5 C31 1.117(4) . ?
N6 C33 1.121(4) . ?
N7 C35 1.123(4) . ?
N8 C37 1.130(4) . ?
N9 C53 1.334(4) . ?
N9 C44 1.421(4) . ?
N10 C53 1.321(4) . ?
N10 C51 1.420(4) . ?
N11 C68 1.328(4) . ?
N11 C59 1.427(4) . ?
N12 C68 1.318(4) . ?
N12 C66 1.436(4) . ?
N13 C69 1.115(5) . ?
N14 C71 1.127(4) . ?
N15 C73 1.125(5) . ?
N16 C75 1.131(4) . ?
N17 C77 1.095(7) . ?
C1 C2 1.374(5) . ?
C1 C6 1.388(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.393(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.372(5) . ?
C3 C7 1.498(5) . ?
C4 C5 1.384(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(4) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.381(5) . ?
C8 C13 1.386(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.366(5) . ?
C10 C14 1.524(5) . ?
C11 C12 1.385(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(4) . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C16 C17 1.381(5) . ?
C16 C21 1.388(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.367(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.371(5) . ?
C18 C22 1.517(5) . ?
C19 C20 1.381(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(5) . ?
C20 H20 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.375(5) . ?
C23 C24 1.380(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(5) . ?
C25 C29 1.504(5) . ?
C26 C27 1.387(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.374(5) . ?
C27 H27 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 0.9500 . ?
C31 C32 1.467(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.481(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.458(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.468(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.374(5) . ?
C39 C40 1.387(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.345(5) . ?
C41 C45 1.510(5) . ?
C42 C43 1.381(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(5) . ?
C43 H43 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C51 1.375(5) . ?
C46 C47 1.381(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.368(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.366(5) . ?
C48 C52 1.519(5) . ?
C49 C50 1.382(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.392(5) . ?
C50 H50 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 0.9500 . ?
C54 C55 1.375(5) . ?
C54 C59 1.382(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.380(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.377(5) . ?
C56 C60 1.526(5) . ?
C57 C58 1.378(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.389(5) . ?
C58 H58 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.365(5) . ?
C61 C66 1.394(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.396(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.379(5) . ?
C63 C67 1.518(5) . ?
C64 C65 1.391(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.380(4) . ?
C65 H65 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68 0.9500 . ?
C69 C70 1.482(6) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.473(5) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.467(6) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.474(5) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.447(7) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 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
N3 Mo1 N1 93.42(10) . . ?
N3 Mo1 Mo2 92.14(7) . . ?
N1 Mo1 Mo2 93.17(7) . . ?
N3 Mo1 N7 87.75(11) . . ?
N1 Mo1 N7 164.15(11) . . ?
Mo2 Mo1 N7 102.58(8) . . ?
N3 Mo1 N5 163.53(11) . . ?
N1 Mo1 N5 90.57(10) . . ?
Mo2 Mo1 N5 103.61(8) . . ?
N7 Mo1 N5 84.15(11) . . ?
N2 Mo2 N4 95.33(10) . . ?
N2 Mo2 Mo1 91.69(7) . . ?
N4 Mo2 Mo1 92.24(7) . . ?
N2 Mo2 N8 166.14(11) . . ?
N4 Mo2 N8 86.88(10) . . ?
Mo1 Mo2 N8 101.91(8) . . ?
N2 Mo2 N6 88.17(10) . . ?
N4 Mo2 N6 167.24(10) . . ?
Mo1 Mo2 N6 99.93(8) . . ?
N8 Mo2 N6 86.88(10) . . ?
N9 Mo3 N11 94.19(10) . . ?
N9 Mo3 Mo4 92.51(8) . . ?
N11 Mo3 Mo4 91.64(8) . . ?
N9 Mo3 N13 84.16(11) . . ?
N11 Mo3 N13 165.20(11) . . ?
Mo4 Mo3 N13 103.12(8) . . ?
N9 Mo3 N15 162.32(12) . . ?
N11 Mo3 N15 92.94(11) . . ?
Mo4 Mo3 N15 103.44(9) . . ?
N13 Mo3 N15 84.81(12) . . ?
N12 Mo4 N10 92.58(10) . . ?
N12 Mo4 Mo3 92.77(7) . . ?
N10 Mo4 Mo3 92.03(7) . . ?
N12 Mo4 N16 90.31(10) . . ?
N10 Mo4 N16 166.71(11) . . ?
Mo3 Mo4 N16 100.79(8) . . ?
N12 Mo4 N14 165.25(11) . . ?
N10 Mo4 N14 87.93(10) . . ?
Mo3 Mo4 N14 101.94(8) . . ?
N16 Mo4 N14 86.01(11) . . ?
C15 N1 C6 120.1(3) . . ?
C15 N1 Mo1 117.1(2) . . ?
C6 N1 Mo1 122.5(2) . . ?
C15 N2 C13 118.3(3) . . ?
C15 N2 Mo2 118.3(2) . . ?
C13 N2 Mo2 123.4(2) . . ?
C30 N3 C21 119.7(3) . . ?
C30 N3 Mo1 118.5(2) . . ?
C21 N3 Mo1 121.7(2) . . ?
C30 N4 C28 120.0(3) . . ?
C30 N4 Mo2 117.2(2) . . ?
C28 N4 Mo2 122.5(2) . . ?
C31 N5 Mo1 172.0(3) . . ?
C33 N6 Mo2 177.9(3) . . ?
C35 N7 Mo1 178.3(4) . . ?
C37 N8 Mo2 177.5(3) . . ?
C53 N9 C44 121.0(3) . . ?
C53 N9 Mo3 118.2(2) . . ?
C44 N9 Mo3 119.4(2) . . ?
C53 N10 C51 119.3(3) . . ?
C53 N10 Mo4 117.8(2) . . ?
C51 N10 Mo4 122.9(2) . . ?
C68 N11 C59 119.2(3) . . ?
C68 N11 Mo3 118.6(2) . . ?
C59 N11 Mo3 121.6(2) . . ?
C68 N12 C66 119.9(3) . . ?
C68 N12 Mo4 117.7(2) . . ?
C66 N12 Mo4 122.3(2) . . ?
C69 N13 Mo3 173.9(4) . . ?
C71 N14 Mo4 178.7(3) . . ?
C73 N15 Mo3 171.0(4) . . ?
C75 N16 Mo4 177.7(3) . . ?
C2 C1 C6 121.5(3) . . ?
C2 C1 H1 119.2 . . ?
C6 C1 H1 119.2 . . ?
C1 C2 C3 121.5(4) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 116.3(3) . . ?
C4 C3 C7 123.1(4) . . ?
C2 C3 C7 120.6(4) . . ?
C3 C4 C5 123.0(4) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 117.3(3) . . ?
C5 C6 N1 124.1(3) . . ?
C1 C6 N1 118.6(3) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 120.0(4) . . ?
C9 C8 H8 120.0 . . ?
C13 C8 H8 120.0 . . ?
C8 C9 C10 121.1(4) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C11 C10 C9 118.2(4) . . ?
C11 C10 C14 121.2(4) . . ?
C9 C10 C14 120.6(4) . . ?
C10 C11 C12 121.5(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 118.9(3) . . ?
C12 C13 N2 119.9(3) . . ?
C8 C13 N2 121.1(3) . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 N1 119.6(3) . . ?
N2 C15 H15 120.2 . . ?
N1 C15 H15 120.2 . . ?
C17 C16 C21 120.7(4) . . ?
C17 C16 H16 119.6 . . ?
C21 C16 H16 119.6 . . ?
C18 C17 C16 121.7(4) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 117.7(4) . . ?
C17 C18 C22 121.2(4) . . ?
C19 C18 C22 121.1(4) . . ?
C18 C19 C20 121.8(4) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C21 120.5(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 117.5(3) . . ?
C20 C21 N3 123.4(3) . . ?
C16 C21 N3 118.9(3) . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 120.0(4) . . ?
C28 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 123.2(4) . . ?
C23 C24 H24 118.4 . . ?
C25 C24 H24 118.4 . . ?
C26 C25 C24 115.5(3) . . ?
C26 C25 C29 122.0(4) . . ?
C24 C25 C29 122.5(4) . . ?
C25 C26 C27 122.2(4) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C28 C27 C26 121.0(3) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C23 118.0(3) . . ?
C27 C28 N4 118.6(3) . . ?
C23 C28 N4 123.4(3) . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 N4 119.6(3) . . ?
N3 C30 H30 120.2 . . ?
N4 C30 H30 120.2 . . ?
N5 C31 C32 178.7(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 . . ?
N6 C33 C34 179.3(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 C35 C36 179.2(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N8 C37 C38 178.6(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 119.8(4) . . ?
C44 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C41 C40 C39 121.7(4) . . ?
C41 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C42 C41 C40 117.9(4) . . ?
C42 C41 C45 120.8(4) . . ?
C40 C41 C45 121.3(4) . . ?
C41 C42 C43 121.3(4) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C42 C43 C44 121.3(4) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C39 C44 C43 118.0(3) . . ?
C39 C44 N9 123.6(3) . . ?
C43 C44 N9 118.3(3) . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C51 C46 C47 121.0(4) . . ?
C51 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C48 C47 C46 122.3(4) . . ?
C48 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
C49 C48 C47 116.9(4) . . ?
C49 C48 C52 120.8(4) . . ?
C47 C48 C52 122.3(4) . . ?
C48 C49 C50 122.2(4) . . ?
C48 C49 H49 118.9 . . ?
C50 C49 H49 118.9 . . ?
C49 C50 C51 120.6(4) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C46 C51 C50 117.1(3) . . ?
C46 C51 N10 123.7(3) . . ?
C50 C51 N10 119.2(3) . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N10 C53 N9 119.0(3) . . ?
N10 C53 H53 120.5 . . ?
N9 C53 H53 120.5 . . ?
C55 C54 C59 121.0(4) . . ?
C55 C54 H54 119.5 . . ?
C59 C54 H54 119.5 . . ?
C54 C55 C56 120.8(4) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C57 C56 C55 118.2(4) . . ?
C57 C56 C60 121.2(4) . . ?
C55 C56 C60 120.6(4) . . ?
C56 C57 C58 121.6(4) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 H57 119.2 . . ?
C57 C58 C59 120.0(4) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C54 C59 C58 118.4(3) . . ?
C54 C59 N11 119.5(3) . . ?
C58 C59 N11 121.8(3) . . ?
C56 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C56 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 119.5(3) . . ?
C62 C61 H61 120.3 . . ?
C66 C61 H61 120.3 . . ?
C61 C62 C63 122.4(3) . . ?
C61 C62 H62 118.8 . . ?
C63 C62 H62 118.8 . . ?
C64 C63 C62 117.3(3) . . ?
C64 C63 C67 120.6(3) . . ?
C62 C63 C67 122.1(3) . . ?
C63 C64 C65 121.3(3) . . ?
C63 C64 H64 119.3 . . ?
C65 C64 H64 119.3 . . ?
C66 C65 C64 120.0(3) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C61 119.4(3) . . ?
C65 C66 N12 119.0(3) . . ?
C61 C66 N12 121.6(3) . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N12 C68 N11 119.2(3) . . ?
N12 C68 H68 120.4 . . ?
N11 C68 H68 120.4 . . ?
N13 C69 C70 178.9(6) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N14 C71 C72 179.7(5) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N15 C73 C74 179.0(6) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N16 C75 C76 179.0(4) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N17 C77 C78 174.2(8) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?

_refine_diff_density_max         0.923
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_eric212_sq
_database_code_depnum_ccdc_archive 'CCDC 1940761'
loop_
_audit_author_name
_audit_author_address
'Glenn Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2019-07-15 deposited with the CCDC.	2019-07-16 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_eric212_sq          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: As in similar MOPs, this compound consistently deposits 
as weakly diffracting crystals.
;
_vrf_PLAT084_eric212_sq          
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.58 Report
RESPONSE: Fobs > Fcalc suggests the presence of multiple of crystal domains
in the data crysta. However, these data represent the best of several 
trials.
;
_vrf_PLAT351_eric212_sq          
;
PROBLEM: Long   C-H (X0.96,N1.08A)  C2_9     - H11B_2   .       1.31 Ang.  
RESPONSE: Poor quality of the structure reflects the poor quality of the
data, however these represent the best of several trials.
;
_vrf_PLAT412_eric212_sq          
;
PROBLEM: Short Intra XH3 .. XHn     H2_9     ..H11A_24  .       1.29 Ang.  
RESPONSE: Poor quality of the structure reflects the poor quality of the
data, however these represent the best of several trials.
;
_vrf_PLAT413_eric212_sq          
;
PROBLEM: Short Inter XH3 .. XHn     H11C_5   ..H12A_18  .       1.63 Ang.  
RESPONSE: Poor quality of the structure reflects the poor quality of the
data, however these represent the best of several trials.
;
_vrf_PLAT934_eric212_sq          
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....        174 Check 
RESPONSE: Fobs > Fcalc suggests the presence of multiple of crystal domains
in the data crysta. However, these data represent the best of several 
trials.
;
_vrf_PLAT973_eric212_sq          
;
PROBLEM: Check Calcd Positive Resid. Density on      Cu16       3.75 eA-3  
RESPONSE: Poor quality of the structure reflects the poor quality of the
data, however these represent the best of several trials.
;
_vrf_PLAT082_eric212_sq          
;
PROBLEM: High R1 Value ..................................       0.20 Report
RESPONSE: See response to THETM01. We have opted to integrate as high 
in 2theta despite the inclusion of more noise in the data in an 
effort to see more detail in the structure.
;
_vrf_PLAT097_eric212_sq          
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       3.22 eA-3  
RESPONSE: Fobs > Fcalc suggests the presence of multiple of crystal domains
in the data crysta. However, these data represent the best of several 
trials.
;
_vrf_PLAT430_eric212_sq          
;
PROBLEM: Short Inter D...A Contact  O19      ..O1_30    .       2.79 Ang.  
RESPONSE: Poor quality of the structure reflects the poor quality of the
data, however these represent the best of several trials.
;
_vrf_PLAT780_eric212_sq          
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !  
RESPONSE: Poor quality of the structure reflects the poor quality of the
data, however these represent the best of several trials.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        '[Cu12(btc)4(OMe-bipy)12][ClO4]12'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C180 H156 Cu12 N24 O59, 3 (Cl O4)'
_chemical_formula_sum            'C180 H156 Cl3 Cu12 N24 O71'
_chemical_formula_weight         4660.11

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'
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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   22.8717(6)
_cell_length_b                   34.9204(9)
_cell_length_c                   36.9964(9)
_cell_angle_alpha                105.0947(11)
_cell_angle_beta                 92.9723(11)
_cell_angle_gamma                102.3211(14)
_cell_volume                     27690.6(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9887
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      52.51

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_F_000             9484
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.433
_exptl_crystal_size_mid          0.414
_exptl_crystal_size_min          0.216
_exptl_absorpt_coefficient_mu    1.826
_shelx_estimated_absorpt_T_min   0.505
_shelx_estimated_absorpt_T_max   0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5978
_exptl_absorpt_correction_T_max  0.7504
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            360091
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.245
_diffrn_reflns_theta_max         53.159
_diffrn_reflns_theta_full        53.159
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             62671
_reflns_number_gt                39759
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'SQUEEZE,Organic moieties treated as rigid groups.'
_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     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         62671
_refine_ls_number_parameters     4303
_refine_ls_number_restraints     9553
_refine_ls_R_factor_all          0.2514
_refine_ls_R_factor_gt           0.2025
_refine_ls_wR_factor_ref         0.5821
_refine_ls_wR_factor_gt          0.5258
_refine_ls_goodness_of_fit_ref   2.420
_refine_ls_restrained_S_all      2.418
_refine_ls_shift/su_max          0.086
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.08914(12) 1.06139(9) 0.31563(9) 0.0977(8) Uani 1 1 d D U . . .
O1 O 0.1406(8) 1.1192(4) 0.3089(6) 0.144(6) Uani 1 1 d D . . . .
Cu2 Cu 0.03927(11) 0.97283(9) 0.31588(8) 0.0900(8) Uani 1 1 d D U . . .
O2 O 0.0268(9) 0.9060(4) 0.3061(6) 0.157(6) Uani 1 1 d D . . . .
Cu3 Cu 0.25320(11) 0.84053(8) 0.34651(8) 0.0836(7) Uani 1 1 d D U . . .
O3 O 0.1583(6) 0.8264(6) 0.3197(4) 0.135(5) Uani 1 1 d D . . . .
Cu4 Cu 0.38881(11) 0.87777(9) 0.36569(8) 0.0872(7) Uani 1 1 d D U . . .
O4 O 0.4837(5) 0.9107(5) 0.3713(5) 0.121(5) Uani 1 1 d D . . . .
Cu5 Cu 0.51772(12) 1.10269(9) 0.37195(8) 0.0979(8) Uani 1 1 d . U . . .
Cu6 Cu 0.43077(12) 1.15486(8) 0.35548(7) 0.0866(7) Uani 1 1 d D U . . .
O6 O 0.3574(6) 1.1741(4) 0.3283(5) 0.129(5) Uani 1 1 d D . . . .
Cu7 Cu 0.27581(13) 1.10550(9) 0.15471(8) 0.0954(8) Uani 1 1 d D U . . .
O7 O 0.2586(11) 1.1467(5) 0.2071(4) 0.163(6) Uani 1 1 d D . . . .
Cu8 Cu 0.29768(13) 1.03320(9) 0.09458(7) 0.0927(8) Uani 1 1 d D U . . .
O8 O 0.3263(7) 0.9770(3) 0.0670(4) 0.114(4) Uani 1 1 d D . . . .
Cu9 Cu 0.10001(12) 0.79726(7) 0.14844(7) 0.0855(8) Uani 1 1 d . U . . .
O9 O 0.0636(8) 0.7861(6) 0.2007(5) 0.139(5) Uani 1 1 d . . . . .
Cu10 Cu 0.17354(14) 0.82412(8) 0.08723(7) 0.0940(8) Uani 1 1 d D U . . .
O10 O 0.2338(7) 0.8693(4) 0.0653(4) 0.128(5) Uani 1 1 d D . . . .
Cu11 Cu 0.57734(12) 0.92867(9) 0.21154(9) 0.0976(8) Uani 1 1 d . U . . .
O11 O 0.5903(7) 0.9310(7) 0.2751(4) 0.155(7) Uani 1 1 d . . . . .
Cu12 Cu 0.51734(13) 0.91294(9) 0.13140(8) 0.0949(8) Uani 1 1 d D U . . .
O12 O 0.4497(6) 0.9120(5) 0.0858(3) 0.120(5) Uani 1 1 d D . . . .
Cu13 Cu 0.46227(10) 0.45074(8) 0.24314(6) 0.0756(7) Uani 1 1 d D U . . .
O13 O 0.4612(5) 0.5025(3) 0.2185(3) 0.087(3) Uani 1 1 d D . . . .
Cu14 Cu 0.49528(10) 0.38496(8) 0.27377(6) 0.0746(7) Uani 1 1 d D U . . .
O14 O 0.5454(6) 0.3460(4) 0.2952(4) 0.111(4) Uani 1 1 d D . . . .
Cu15 Cu 0.78440(9) 0.41926(7) 0.39607(5) 0.0602(6) Uani 1 1 d D U . . .
O15 O 0.7100(5) 0.3671(3) 0.3629(3) 0.091(3) Uani 1 1 d D . . . .
Cu16 Cu 0.87727(9) 0.50125(7) 0.41317(6) 0.0646(6) Uani 1 1 d D U . . .
O16 O 0.9353(5) 0.5595(3) 0.4111(3) 0.085(3) Uani 1 1 d D . . . .
Cu17 Cu 0.80892(14) 0.67496(8) 0.34205(8) 0.0949(8) Uani 1 1 d D U . . .
O17 O 0.8882(6) 0.6624(5) 0.3697(4) 0.135(5) Uani 1 1 d D . . . .
Cu18 Cu 0.69096(13) 0.66245(8) 0.29245(8) 0.0919(8) Uani 1 1 d D U . . .
O18 O 0.6087(6) 0.6353(4) 0.2519(4) 0.116(4) Uani 1 1 d D . . . .
Cu19 Cu 0.64022(10) 0.52077(8) 0.08833(6) 0.0779(7) Uani 1 1 d D U . . .
O19 O 0.5739(5) 0.5428(4) 0.1247(3) 0.089(3) Uani 1 1 d D . . . .
Cu20 Cu 0.73920(11) 0.47944(8) 0.05771(6) 0.0769(7) Uani 1 1 d D U . . .
O20 O 0.8251(6) 0.4589(5) 0.0525(4) 0.127(5) Uani 1 1 d D . . . .
Cu21 Cu 0.73210(11) 0.27567(6) 0.19195(6) 0.0675(6) Uani 1 1 d D U . . .
O21 O 0.6807(6) 0.2708(5) 0.2400(4) 0.113(4) Uani 1 1 d D . . . .
Cu22 Cu 0.80703(12) 0.30333(7) 0.13265(7) 0.0772(7) Uani 1 1 d . U . . .
Cu23 Cu 1.04973(9) 0.56108(7) 0.26242(6) 0.0665(6) Uani 1 1 d D U . . .
O23 O 1.0353(5) 0.5882(4) 0.3213(3) 0.083(3) Uani 1 1 d D . . . .
Cu24 Cu 1.02739(9) 0.50627(7) 0.18049(6) 0.0669(6) Uani 1 1 d D U . . .
O24 O 0.9891(7) 0.4679(5) 0.1230(3) 0.116(4) Uani 1 1 d D . . . .
N1_1 N 0.0708(3) 1.0879(3) 0.3665(2) 0.123(3) Uani 1 1 d G U . . .
N2_1 N 0.0076(4) 1.0663(3) 0.3011(2) 0.122(3) Uani 1 1 d G U . . .
O1_1 O 0.0169(5) 1.1365(4) 0.4697(2) 0.169(4) Uani 1 1 d DG U . . .
O2_1 O -0.1682(4) 1.0731(4) 0.2791(3) 0.167(4) Uani 1 1 d DG U . . .
C1_1 C 0.1071(3) 1.0992(4) 0.3990(3) 0.137(4) Uani 1 1 d G U . . .
H1_1 H 0.146042 1.095308 0.398181 0.164 Uiso 1 1 d G U . . .
C2_1 C 0.0897(4) 1.1161(3) 0.4335(2) 0.148(4) Uani 1 1 d G U . . .
H2_1 H 0.116478 1.123945 0.455364 0.177 Uiso 1 1 d G U . . .
C3_1 C 0.0313(4) 1.1212(3) 0.4347(2) 0.154(4) Uani 1 1 d DG U . . .
C4_1 C -0.0073(3) 1.1103(3) 0.4015(2) 0.145(4) Uani 1 1 d G U . . .
H4_1 H -0.046395 1.114058 0.401741 0.173 Uiso 1 1 d G U . . .
C5_1 C 0.0144(3) 1.0937(2) 0.3678(2) 0.134(3) Uani 1 1 d G U . . .
C6_1 C -0.0223(3) 1.0812(2) 0.3301(2) 0.132(3) Uani 1 1 d G U . . .
C7_1 C -0.0814(3) 1.0847(3) 0.3252(2) 0.144(4) Uani 1 1 d G U . . .
H7_1 H -0.100487 1.095475 0.345753 0.172 Uiso 1 1 d G U . . .
C8_1 C -0.1113(4) 1.0714(3) 0.2886(3) 0.152(4) Uani 1 1 d DG U . . .
C9_1 C -0.0814(5) 1.0552(3) 0.2588(2) 0.143(4) Uani 1 1 d G U . . .
H9_1 H -0.100535 1.045766 0.234331 0.172 Uiso 1 1 d G U . . .
C10_1 C -0.0228(4) 1.0533(4) 0.2663(2) 0.133(4) Uani 1 1 d G U . . .
H10_1 H -0.002960 1.042451 0.246242 0.160 Uiso 1 1 d G U . . .
C11_1 C -0.0418(6) 1.1435(6) 0.4735(3) 0.179(7) Uani 1 1 d D U . . .
H11A_1 H -0.045730 1.154600 0.500271 0.269 Uiso 1 1 calc R U . . .
H11B_1 H -0.048157 1.163070 0.459803 0.269 Uiso 1 1 calc R U . . .
H11C_1 H -0.071932 1.117744 0.463223 0.269 Uiso 1 1 calc R U . . .
C12_1 C -0.2021(4) 1.0891(6) 0.3081(4) 0.188(7) Uani 1 1 d D U . . .
H12A_1 H -0.242313 1.088424 0.297021 0.282 Uiso 1 1 calc R U . . .
H12B_1 H -0.205957 1.072433 0.325895 0.282 Uiso 1 1 calc R U . . .
H12C_1 H -0.181524 1.117260 0.321426 0.282 Uiso 1 1 calc R U . . .
N1_2 N 0.0122(3) 0.9901(3) 0.3660(2) 0.125(3) Uani 1 1 d G U . . .
N2_2 N -0.0463(3) 0.9669(3) 0.2990(2) 0.117(3) Uani 1 1 d G U . . .
O1_2 O -0.0548(5) 1.0285(5) 0.4669(2) 0.184(5) Uani 1 1 d DG U . . .
O2_2 O -0.2262(4) 0.9604(4) 0.2717(3) 0.160(4) Uani 1 1 d DG U . . .
C1_2 C 0.0462(4) 1.0025(4) 0.3994(3) 0.144(4) Uani 1 1 d G U . . .
H1_2 H 0.086725 1.001912 0.399786 0.173 Uiso 1 1 d G U . . .
C2_2 C 0.0244(4) 1.0161(4) 0.4332(2) 0.157(4) Uani 1 1 d G U . . .
H2_2 H 0.049589 1.024895 0.455804 0.189 Uiso 1 1 d G U . . .
C3_2 C -0.0362(4) 1.0163(3) 0.4327(2) 0.165(4) Uani 1 1 d DG U . . .
C4_2 C -0.0726(4) 1.0041(3) 0.3984(2) 0.150(4) Uani 1 1 d G U . . .
H4_2 H -0.113159 1.004590 0.397473 0.180 Uiso 1 1 d G U . . .
C5_2 C -0.0464(3) 0.9912(2) 0.3656(2) 0.135(3) Uani 1 1 d G U . . .
C6_2 C -0.0804(3) 0.9777(2) 0.3269(2) 0.130(3) Uani 1 1 d G U . . .
C7_2 C -0.1411(3) 0.9766(3) 0.3203(2) 0.137(4) Uani 1 1 d G U . . .
H7_2 H -0.163218 0.984646 0.340137 0.165 Uiso 1 1 d G U . . .
C8_2 C -0.1681(3) 0.9628(3) 0.2829(2) 0.145(4) Uani 1 1 d DG U . . .
C9_2 C -0.1337(4) 0.9508(3) 0.2542(2) 0.138(4) Uani 1 1 d G U . . .
H9_2 H -0.150780 0.941172 0.229245 0.166 Uiso 1 1 d G U . . .
C10_2 C -0.0738(4) 0.9533(4) 0.2635(2) 0.127(3) Uani 1 1 d G U . . .
H10_2 H -0.050975 0.945237 0.244069 0.153 Uiso 1 1 d G U . . .
C11_2 C -0.1161(6) 1.0305(6) 0.4690(3) 0.208(8) Uani 1 1 d D U . . .
H11A_2 H -0.122929 1.039797 0.495493 0.312 Uiso 1 1 calc R U . . .
H11B_2 H -0.125161 1.049751 0.455666 0.312 Uiso 1 1 calc R U . . .
H11C_2 H -0.142285 1.003414 0.457373 0.312 Uiso 1 1 calc R U . . .
C12_2 C -0.2465(5) 0.9472(5) 0.2325(3) 0.174(5) Uani 1 1 d D U . . .
H12A_2 H -0.289307 0.947027 0.228790 0.261 Uiso 1 1 calc R U . . .
H12B_2 H -0.223293 0.965925 0.219938 0.261 Uiso 1 1 calc R U . . .
H12C_2 H -0.240866 0.919653 0.221805 0.261 Uiso 1 1 calc R U . . .
N1_3 N 0.2228(4) 0.83986(19) 0.3956(2) 0.098(2) Uani 1 1 d G U . . .
N2_3 N 0.2563(3) 0.7844(2) 0.34497(18) 0.087(2) Uani 1 1 d G U . . .
O1_3 O 0.1473(5) 0.8267(3) 0.4916(2) 0.144(4) Uani 1 1 d DG U . . .
O2_3 O 0.2455(5) 0.6647(2) 0.3445(3) 0.117(3) Uani 1 1 d DG U . . .
C1_3 C 0.2055(4) 0.8701(2) 0.4198(2) 0.110(3) Uani 1 1 d G U . . .
H1_3 H 0.211519 0.895377 0.414894 0.132 Uiso 1 1 d G U . . .
C2_3 C 0.1792(4) 0.8657(2) 0.4516(2) 0.121(3) Uani 1 1 d G U . . .
H2_3 H 0.167187 0.887318 0.467530 0.145 Uiso 1 1 d G U . . .
C3_3 C 0.1712(4) 0.8282(2) 0.4592(2) 0.126(3) Uani 1 1 d DG U . . .
C4_3 C 0.1880(3) 0.7960(2) 0.43438(17) 0.113(3) Uani 1 1 d G U . . .
H4_3 H 0.182151 0.770514 0.438782 0.136 Uiso 1 1 d G U . . .
C5_3 C 0.2138(3) 0.80325(19) 0.40271(17) 0.101(3) Uani 1 1 d G U . . .
C6_3 C 0.2331(2) 0.77109(18) 0.37356(16) 0.095(3) Uani 1 1 d G U . . .
C7_3 C 0.2277(3) 0.73138(18) 0.37565(17) 0.100(3) Uani 1 1 d G U . . .
H7_3 H 0.210929 0.723060 0.395526 0.120 Uiso 1 1 d G U . . .
C8_3 C 0.2483(3) 0.70422(19) 0.3469(2) 0.106(3) Uani 1 1 d DG U . . .
C9_3 C 0.2734(4) 0.7179(2) 0.31801(19) 0.102(3) Uani 1 1 d G U . . .
H9_3 H 0.287854 0.700604 0.298871 0.122 Uiso 1 1 d G U . . .
C10_3 C 0.2763(4) 0.7576(2) 0.31817(19) 0.094(3) Uani 1 1 d G U . . .
H10_3 H 0.293169 0.766635 0.298631 0.112 Uiso 1 1 d G U . . .
C11_3 C 0.1366(7) 0.7892(4) 0.5013(3) 0.168(6) Uani 1 1 d D U . . .
H11A_3 H 0.119314 0.792647 0.525344 0.251 Uiso 1 1 calc R U . . .
H11B_3 H 0.108349 0.768089 0.481596 0.251 Uiso 1 1 calc R U . . .
H11C_3 H 0.174640 0.780969 0.503752 0.251 Uiso 1 1 calc R U . . .
C12_3 C 0.2666(7) 0.6405(3) 0.3130(3) 0.167(7) Uani 1 1 d D U . . .
H12A_3 H 0.261709 0.612694 0.315224 0.250 Uiso 1 1 calc R U . . .
H12B_3 H 0.243375 0.639934 0.289796 0.250 Uiso 1 1 calc R U . . .
H12C_3 H 0.309301 0.652387 0.312380 0.250 Uiso 1 1 calc R U . . .
N1_4 N 0.3731(4) 0.8768(2) 0.4182(2) 0.104(2) Uani 1 1 d G U . . .
N2_4 N 0.4062(4) 0.8242(2) 0.36456(19) 0.098(2) Uani 1 1 d G U . . .
O1_4 O 0.3238(5) 0.8618(3) 0.5201(2) 0.143(4) Uani 1 1 d DG U . . .
O2_4 O 0.4211(5) 0.7082(2) 0.3640(3) 0.140(4) Uani 1 1 d DG U . . .
C1_4 C 0.3552(4) 0.9054(2) 0.4441(3) 0.119(3) Uani 1 1 d G U . . .
H1_4 H 0.354587 0.930011 0.438850 0.143 Uiso 1 1 d G U . . .
C2_4 C 0.3376(4) 0.9003(2) 0.4779(2) 0.128(3) Uani 1 1 d G U . . .
H2_4 H 0.324779 0.920753 0.494880 0.153 Uiso 1 1 d G U . . .
C3_4 C 0.3395(4) 0.8639(3) 0.4858(2) 0.130(3) Uani 1 1 d DG U . . .
C4_4 C 0.3571(3) 0.8333(2) 0.45941(19) 0.118(3) Uani 1 1 d G U . . .
H4_4 H 0.357867 0.808525 0.464067 0.142 Uiso 1 1 d G U . . .
C5_4 C 0.3737(3) 0.8411(2) 0.42578(18) 0.108(3) Uani 1 1 d G U . . .
C6_4 C 0.3929(3) 0.8107(2) 0.39485(18) 0.105(3) Uani 1 1 d G U . . .
C7_4 C 0.3965(3) 0.7721(2) 0.3971(2) 0.112(3) Uani 1 1 d G U . . .
H7_4 H 0.386333 0.763560 0.418182 0.134 Uiso 1 1 d G U . . .
C8_4 C 0.4159(4) 0.7466(2) 0.3665(2) 0.124(3) Uani 1 1 d DG U . . .
C9_4 C 0.4310(4) 0.7606(3) 0.3357(2) 0.120(3) Uani 1 1 d G U . . .
H9_4 H 0.444594 0.744395 0.315347 0.144 Uiso 1 1 d G U . . .
C10_4 C 0.4255(4) 0.7991(3) 0.3360(2) 0.110(3) Uani 1 1 d G U . . .
H10_4 H 0.435655 0.808303 0.315202 0.132 Uiso 1 1 d G U . . .
C11_4 C 0.3075(7) 0.8958(4) 0.5442(3) 0.154(7) Uani 1 1 d D U . . .
H11A_4 H 0.297324 0.889798 0.567816 0.230 Uiso 1 1 calc R U . . .
H11B_4 H 0.341321 0.919789 0.549475 0.230 Uiso 1 1 calc R U . . .
H11C_4 H 0.272502 0.901366 0.531797 0.230 Uiso 1 1 calc R U . . .
C12_4 C 0.4065(7) 0.6916(3) 0.3946(4) 0.161(6) Uani 1 1 d D U . . .
H12A_4 H 0.412399 0.663723 0.388685 0.241 Uiso 1 1 calc R U . . .
H12B_4 H 0.432741 0.708455 0.417436 0.241 Uiso 1 1 calc R U . . .
H12C_4 H 0.364377 0.691089 0.398581 0.241 Uiso 1 1 calc R U . . .
N1_5 N 0.5177(3) 1.1366(3) 0.4237(2) 0.117(3) Uani 1 1 d G U . . .
N2_5 N 0.6002(3) 1.1383(2) 0.3781(2) 0.108(3) Uani 1 1 d G U . . .
O1_5 O 0.5252(5) 1.2141(4) 0.5298(2) 0.165(4) Uani 1 1 d DG U . . .
O2_5 O 0.7659(4) 1.2200(4) 0.3969(3) 0.160(4) Uani 1 1 d DG U . . .
C1_5 C 0.4733(3) 1.1328(3) 0.4457(3) 0.131(4) Uani 1 1 d G U . . .
H1_5 H 0.438852 1.111951 0.436347 0.157 Uiso 1 1 d G U . . .
C2_5 C 0.4759(3) 1.1581(3) 0.4815(2) 0.141(4) Uani 1 1 d G U . . .
H2_5 H 0.444461 1.154239 0.496058 0.169 Uiso 1 1 d G U . . .
C3_5 C 0.5268(4) 1.1896(3) 0.4951(2) 0.148(4) Uani 1 1 d DG U . . .
C4_5 C 0.5741(3) 1.1941(3) 0.47313(19) 0.137(4) Uani 1 1 d G U . . .
H4_5 H 0.608938 1.214676 0.482033 0.165 Uiso 1 1 d G U . . .
C5_5 C 0.5676(3) 1.1667(2) 0.43736(18) 0.125(3) Uani 1 1 d G U . . .
C6_5 C 0.6153(3) 1.1679(2) 0.41108(18) 0.120(3) Uani 1 1 d G U . . .
C7_5 C 0.6701(3) 1.1965(2) 0.4198(2) 0.132(4) Uani 1 1 d G U . . .
H7_5 H 0.679434 1.216232 0.442994 0.158 Uiso 1 1 d G U . . .
C8_5 C 0.7107(3) 1.1949(3) 0.3927(2) 0.140(4) Uani 1 1 d DG U . . .
C9_5 C 0.6948(4) 1.1652(3) 0.3584(2) 0.127(4) Uani 1 1 d G U . . .
H9_5 H 0.720801 1.163804 0.339871 0.152 Uiso 1 1 d G U . . .
C10_5 C 0.6399(4) 1.1380(3) 0.3525(2) 0.117(3) Uani 1 1 d G U . . .
H10_5 H 0.629543 1.118152 0.329442 0.140 Uiso 1 1 d G U . . .
C11_5 C 0.4730(5) 1.2060(5) 0.5484(3) 0.180(7) Uani 1 1 d D U . . .
H11A_5 H 0.478378 1.226171 0.573056 0.270 Uiso 1 1 calc R U . . .
H11B_5 H 0.437838 1.207772 0.533160 0.270 Uiso 1 1 calc R U . . .
H11C_5 H 0.466923 1.178592 0.551755 0.270 Uiso 1 1 calc R U . . .
C12_5 C 0.8030(5) 1.2136(5) 0.3674(4) 0.182(8) Uani 1 1 d D U . . .
H12A_5 H 0.841342 1.234113 0.374535 0.273 Uiso 1 1 calc R U . . .
H12B_5 H 0.810649 1.186284 0.362742 0.273 Uiso 1 1 calc R U . . .
H12C_5 H 0.782649 1.216076 0.344383 0.273 Uiso 1 1 calc R U . . .
N1_6 N 0.4232(4) 1.1940(3) 0.4023(2) 0.123(3) Uani 1 1 d G U . . .
N2_6 N 0.5051(4) 1.1975(2) 0.3564(2) 0.115(3) Uani 1 1 d G U . . .
O1_6 O 0.4333(6) 1.2669(4) 0.5107(3) 0.190(5) Uani 1 1 d DG U . . .
O2_6 O 0.6722(4) 1.2778(4) 0.3771(3) 0.160(4) Uani 1 1 d DG U . . .
C1_6 C 0.3791(4) 1.1894(3) 0.4244(3) 0.140(4) Uani 1 1 d G U . . .
H1_6 H 0.344250 1.169046 0.414512 0.168 Uiso 1 1 d G U . . .
C2_6 C 0.3826(4) 1.2132(3) 0.4609(3) 0.157(4) Uani 1 1 d G U . . .
H2_6 H 0.351216 1.208698 0.475448 0.189 Uiso 1 1 d G U . . .
C3_6 C 0.4341(5) 1.2439(3) 0.4753(2) 0.171(4) Uani 1 1 d DG U . . .
C4_6 C 0.4811(4) 1.2492(3) 0.4533(2) 0.160(4) Uani 1 1 d G U . . .
H4_6 H 0.516329 1.269297 0.462657 0.193 Uiso 1 1 d G U . . .
C5_6 C 0.4737(3) 1.2234(2) 0.4167(2) 0.140(3) Uani 1 1 d G U . . .
C6_6 C 0.5211(3) 1.22556(19) 0.3903(2) 0.132(3) Uani 1 1 d G U . . .
C7_6 C 0.5764(4) 1.2537(2) 0.3996(2) 0.142(4) Uani 1 1 d G U . . .
H7_6 H 0.586310 1.272336 0.423378 0.170 Uiso 1 1 d G U . . .
C8_6 C 0.6167(4) 1.2531(3) 0.3723(2) 0.146(4) Uani 1 1 d DG U . . .
C9_6 C 0.5999(4) 1.2250(3) 0.3372(2) 0.135(4) Uani 1 1 d G U . . .
H9_6 H 0.625595 1.224308 0.318549 0.162 Uiso 1 1 d G U . . .
C10_6 C 0.5445(4) 1.1982(3) 0.3307(2) 0.122(4) Uani 1 1 d G U . . .
H10_6 H 0.533584 1.179366 0.307080 0.147 Uiso 1 1 d G U . . .
C11_6 C 0.3812(7) 1.2581(5) 0.5293(3) 0.210(8) Uani 1 1 d D U . . .
H11A_6 H 0.387031 1.277101 0.554551 0.315 Uiso 1 1 calc R U . . .
H11B_6 H 0.346064 1.260956 0.514771 0.315 Uiso 1 1 calc R U . . .
H11C_6 H 0.374546 1.230053 0.531234 0.315 Uiso 1 1 calc R U . . .
C12_6 C 0.7088(5) 1.2727(5) 0.3471(4) 0.192(8) Uani 1 1 d D U . . .
H12A_6 H 0.747464 1.292740 0.354767 0.288 Uiso 1 1 calc R U . . .
H12B_6 H 0.715670 1.245086 0.341020 0.288 Uiso 1 1 calc R U . . .
H12C_6 H 0.688369 1.276683 0.324901 0.288 Uiso 1 1 calc R U . . .
N1_7 N 0.2144(3) 1.1163(2) 0.1211(2) 0.103(2) Uani 1 1 d G U . . .
N2_7 N 0.3301(3) 1.1456(2) 0.1351(2) 0.096(2) Uani 1 1 d G U . . .
O1_7 O 0.0999(3) 1.1308(3) 0.0387(3) 0.131(3) Uani 1 1 d DG U . . .
O2_7 O 0.4373(3) 1.2162(3) 0.0788(3) 0.117(3) Uani 1 1 d DG U . . .
C1_7 C 0.1547(3) 1.1007(3) 0.1165(3) 0.111(3) Uani 1 1 d G U . . .
H1_7 H 0.138594 1.085490 0.132338 0.134 Uiso 1 1 d G U . . .
C2_7 C 0.1160(3) 1.1061(3) 0.0894(3) 0.118(3) Uani 1 1 d G U . . .
H2_7 H 0.074782 1.095190 0.087349 0.141 Uiso 1 1 d G U . . .
C3_7 C 0.1403(3) 1.1282(2) 0.0654(2) 0.117(3) Uani 1 1 d DG U . . .
C4_7 C 0.2020(3) 1.1452(2) 0.06972(19) 0.110(3) Uani 1 1 d G U . . .
H4_7 H 0.218934 1.160585 0.054161 0.132 Uiso 1 1 d G U . . .
C5_7 C 0.2376(3) 1.13842(17) 0.09813(17) 0.101(3) Uani 1 1 d G U . . .
C6_7 C 0.3044(3) 1.15540(17) 0.10609(16) 0.098(3) Uani 1 1 d G U . . .
C7_7 C 0.3370(3) 1.17904(19) 0.08566(18) 0.101(3) Uani 1 1 d G U . . .
H7_7 H 0.317902 1.185625 0.066080 0.121 Uiso 1 1 d G U . . .
C8_7 C 0.3995(3) 1.1927(2) 0.0954(2) 0.107(3) Uani 1 1 d DG U . . .
C9_7 C 0.4262(3) 1.1819(3) 0.1246(2) 0.107(3) Uani 1 1 d G U . . .
H9_7 H 0.467636 1.190226 0.131275 0.128 Uiso 1 1 d G U . . .
C10_7 C 0.3902(3) 1.1587(3) 0.1433(2) 0.101(3) Uani 1 1 d G U . . .
H10_7 H 0.408462 1.151659 0.162911 0.121 Uiso 1 1 d G U . . .
C11_7 C 0.0383(3) 1.1113(5) 0.0375(4) 0.162(7) Uani 1 1 d D U . . .
H11A_7 H 0.014723 1.115879 0.016794 0.242 Uiso 1 1 calc R U . . .
H11B_7 H 0.034321 1.081940 0.033411 0.242 Uiso 1 1 calc R U . . .
H11C_7 H 0.023497 1.122614 0.061390 0.242 Uiso 1 1 calc R U . . .
C12_7 C 0.4133(4) 1.2284(4) 0.0485(3) 0.119(5) Uani 1 1 d D U . . .
H12A_7 H 0.445858 1.245288 0.039340 0.178 Uiso 1 1 calc R U . . .
H12B_7 H 0.393838 1.204138 0.027986 0.178 Uiso 1 1 calc R U . . .
H12C_7 H 0.383531 1.244164 0.057264 0.178 Uiso 1 1 calc R U . . .
N1_8 N 0.2285(3) 1.0261(2) 0.0576(2) 0.104(2) Uani 1 1 d G U . . .
N2_8 N 0.3401(3) 1.0647(2) 0.06199(18) 0.093(2) Uani 1 1 d G U . . .
O1_8 O 0.0888(3) 1.0192(3) -0.0206(3) 0.143(4) Uani 1 1 d DG U . . .
O2_8 O 0.4144(3) 1.1316(3) -0.0084(2) 0.111(3) Uani 1 1 d DG U . . .
C1_8 C 0.1716(3) 1.0061(3) 0.0580(2) 0.113(3) Uani 1 1 d G U . . .
H1_8 H 0.163508 0.992711 0.076519 0.136 Uiso 1 1 d G U . . .
C2_8 C 0.1245(3) 1.0042(3) 0.0324(2) 0.120(3) Uani 1 1 d G U . . .
H2_8 H 0.085500 0.990445 0.033816 0.144 Uiso 1 1 d G U . . .
C3_8 C 0.1368(3) 1.0236(3) 0.0044(2) 0.126(3) Uani 1 1 d DG U . . .
C4_8 C 0.1952(3) 1.0450(2) 0.00342(18) 0.115(3) Uani 1 1 d G U . . .
H4_8 H 0.204109 1.058658 -0.014860 0.138 Uiso 1 1 d G U . . .
C5_8 C 0.2399(3) 1.04548(18) 0.03075(16) 0.106(3) Uani 1 1 d G U . . .
C6_8 C 0.3044(3) 1.06782(17) 0.03317(14) 0.097(3) Uani 1 1 d G U . . .
C7_8 C 0.3255(3) 1.08974(19) 0.00822(16) 0.098(3) Uani 1 1 d G U . . .
H7_8 H 0.299654 1.091665 -0.011123 0.117 Uiso 1 1 d G U . . .
C8_8 C 0.3870(3) 1.1088(2) 0.01303(18) 0.102(3) Uani 1 1 d DG U . . .
C9_8 C 0.4241(3) 1.1050(2) 0.0420(2) 0.101(3) Uani 1 1 d G U . . .
H9_8 H 0.465111 1.117003 0.045519 0.121 Uiso 1 1 d G U . . .
C10_8 C 0.3990(3) 1.0830(3) 0.0655(2) 0.097(3) Uani 1 1 d G U . . .
H10_8 H 0.424136 1.080517 0.084898 0.117 Uiso 1 1 d G U . . .
C11_8 C 0.0969(4) 1.0387(5) -0.0498(3) 0.159(6) Uani 1 1 d D U . . .
H11A_8 H 0.058450 1.032797 -0.065508 0.238 Uiso 1 1 calc R U . . .
H11B_8 H 0.110916 1.068266 -0.038681 0.238 Uiso 1 1 calc R U . . .
H11C_8 H 0.126776 1.028590 -0.065281 0.238 Uiso 1 1 calc R U . . .
C12_8 C 0.4770(4) 1.1498(4) 0.0002(3) 0.118(5) Uani 1 1 d D U . . .
H12A_8 H 0.490010 1.165257 -0.017815 0.178 Uiso 1 1 calc R U . . .
H12B_8 H 0.484956 1.168259 0.025772 0.178 Uiso 1 1 calc R U . . .
H12C_8 H 0.499289 1.128454 -0.001604 0.178 Uiso 1 1 calc R U . . .
N1_9 N 0.1048(3) 0.7434(2) 0.1183(2) 0.105(2) Uani 1 1 d G U . . .
N2_9 N 0.0176(4) 0.7808(2) 0.1226(2) 0.114(3) Uani 1 1 d G U . . .
O1_9 O 0.1077(5) 0.6330(3) 0.0446(3) 0.149(4) Uani 1 1 d DG U . . .
O2_9 O -0.1465(4) 0.7420(4) 0.0565(4) 0.173(4) Uani 1 1 d DG U . . .
C1_9 C 0.1514(4) 0.7258(3) 0.1186(2) 0.113(3) Uani 1 1 d G U . . .
H1_9 H 0.184995 0.739509 0.136057 0.135 Uiso 1 1 d G U . . .
C2_9 C 0.1523(4) 0.6886(3) 0.0945(3) 0.123(3) Uani 1 1 d G U . . .
H2_9 H 0.185245 0.677152 0.095937 0.148 Uiso 1 1 d G U . . .
C3_9 C 0.1027(4) 0.6686(2) 0.0681(2) 0.133(3) Uani 1 1 d DG U . . .
C4_9 C 0.0531(4) 0.6857(2) 0.0673(2) 0.127(3) Uani 1 1 d G U . . .
H4_9 H 0.019108 0.672468 0.050139 0.153 Uiso 1 1 d G U . . .
C5_9 C 0.0562(3) 0.72344(19) 0.09305(17) 0.117(3) Uani 1 1 d G U . . .
C6_9 C 0.0057(3) 0.7450(2) 0.09543(19) 0.125(3) Uani 1 1 d G U . . .
C7_9 C -0.0483(3) 0.7296(2) 0.0720(2) 0.142(4) Uani 1 1 d G U . . .
H7_9 H -0.055374 0.704541 0.053800 0.171 Uiso 1 1 d G U . . .
C8_9 C -0.0917(4) 0.7529(3) 0.0766(3) 0.155(4) Uani 1 1 d DG U . . .
C9_9 C -0.0791(4) 0.7901(3) 0.1038(3) 0.145(4) Uani 1 1 d G U . . .
H9_9 H -0.106958 0.806262 0.107082 0.174 Uiso 1 1 d G U . . .
C10_9 C -0.0247(4) 0.8027(2) 0.1259(3) 0.130(4) Uani 1 1 d G U . . .
H10_9 H -0.016567 0.827679 0.144112 0.156 Uiso 1 1 d G U . . .
C11_9 C 0.1615(6) 0.6196(4) 0.0488(4) 0.172(7) Uani 1 1 d D U . . .
H11A_9 H 0.158587 0.593515 0.029887 0.258 Uiso 1 1 calc R U . . .
H11B_9 H 0.195897 0.639953 0.045387 0.258 Uiso 1 1 calc R U . . .
H11C_9 H 0.167020 0.616013 0.074078 0.258 Uiso 1 1 calc R U . . .
C12_9 C -0.1864(5) 0.7684(4) 0.0652(5) 0.197(7) Uani 1 1 d D U . . .
H12A_9 H -0.224194 0.756506 0.048433 0.295 Uiso 1 1 calc R U . . .
H12B_9 H -0.194820 0.771818 0.091435 0.295 Uiso 1 1 calc R U . . .
H12C_9 H -0.167855 0.795013 0.061769 0.295 Uiso 1 1 calc R U . . .
N1_10 N 0.2026(4) 0.7746(3) 0.0576(2) 0.138(4) Uani 1 1 d G U . . .
N2_10 N 0.1067(4) 0.8010(2) 0.0480(2) 0.131(3) Uani 1 1 d G U . . .
O1_10 O 0.2426(5) 0.6699(3) -0.0064(3) 0.162(4) Uani 1 1 d DG U . . .
O2_10 O -0.0369(5) 0.7469(4) -0.0348(3) 0.188(5) Uani 1 1 d DG U . . .
C1_10 C 0.2528(4) 0.7627(3) 0.0651(3) 0.144(4) Uani 1 1 d G U . . .
H1_10 H 0.280227 0.779290 0.085506 0.173 Uiso 1 1 d G U . . .
C2_10 C 0.2660(4) 0.7274(3) 0.0443(3) 0.150(4) Uani 1 1 d G U . . .
H2_10 H 0.300987 0.719996 0.050653 0.180 Uiso 1 1 d G U . . .
C3_10 C 0.2255(4) 0.7032(3) 0.0135(3) 0.154(4) Uani 1 1 d DG U . . .
C4_10 C 0.1726(4) 0.7143(2) 0.0052(2) 0.146(4) Uani 1 1 d G U . . .
H4_10 H 0.144549 0.698113 -0.015056 0.175 Uiso 1 1 d G U . . .
C5_10 C 0.1629(4) 0.7505(2) 0.02809(19) 0.141(3) Uani 1 1 d G U . . .
C6_10 C 0.1074(4) 0.7657(2) 0.02246(19) 0.141(3) Uani 1 1 d G U . . .
C7_10 C 0.0611(4) 0.7454(3) -0.0063(2) 0.155(4) Uani 1 1 d G U . . .
H7_10 H 0.062588 0.720806 -0.023240 0.186 Uiso 1 1 d G U . . .
C8_10 C 0.0119(4) 0.7630(3) -0.0090(3) 0.167(4) Uani 1 1 d DG U . . .
C9_10 C 0.0116(5) 0.7997(3) 0.0166(3) 0.158(4) Uani 1 1 d G U . . .
H9_10 H -0.020208 0.812157 0.015171 0.190 Uiso 1 1 d G U . . .
C10_10 C 0.0592(5) 0.8174(3) 0.0443(3) 0.145(4) Uani 1 1 d G U . . .
H10_10 H 0.058707 0.842014 0.061449 0.175 Uiso 1 1 d G U . . .
C11_10 C 0.2033(6) 0.6428(4) -0.0381(4) 0.174(7) Uani 1 1 d D U . . .
H11A_10 H 0.221533 0.620236 -0.049631 0.261 Uiso 1 1 calc R U . . .
H11B_10 H 0.164693 0.631983 -0.029904 0.261 Uiso 1 1 calc R U . . .
H11C_10 H 0.196761 0.657589 -0.056524 0.261 Uiso 1 1 calc R U . . .
C12_10 C -0.0842(5) 0.7677(5) -0.0332(4) 0.203(8) Uani 1 1 d D U . . .
H12A_10 H -0.116389 0.752459 -0.053597 0.304 Uiso 1 1 calc R U . . .
H12B_10 H -0.100333 0.769909 -0.008866 0.304 Uiso 1 1 calc R U . . .
H12C_10 H -0.068625 0.795076 -0.035916 0.304 Uiso 1 1 calc R U . . .
N1_11 N 0.6565(4) 0.9639(3) 0.2078(3) 0.119(3) Uani 1 1 d G U . . .
N2_11 N 0.6259(4) 0.8851(3) 0.1943(3) 0.135(4) Uani 1 1 d G U . . .
O1_11 O 0.8151(5) 1.0330(3) 0.1882(4) 0.169(4) Uani 1 1 d DG U . . .
O2_11 O 0.7263(6) 0.8030(3) 0.1482(4) 0.177(4) Uani 1 1 d DG U . . .
C1_11 C 0.6691(5) 1.0048(3) 0.2165(3) 0.133(4) Uani 1 1 d G U . . .
H1_11 H 0.640269 1.018065 0.227050 0.159 Uiso 1 1 d G U . . .
C2_11 C 0.7225(5) 1.0281(2) 0.2107(3) 0.145(4) Uani 1 1 d G U . . .
H2_11 H 0.729835 1.056432 0.217478 0.174 Uiso 1 1 d G U . . .
C3_11 C 0.7649(4) 1.0082(3) 0.1944(3) 0.153(4) Uani 1 1 d DG U . . .
C4_11 C 0.7536(4) 0.9658(3) 0.1854(2) 0.144(4) Uani 1 1 d G U . . .
H4_11 H 0.781927 0.951984 0.174919 0.173 Uiso 1 1 d G U . . .
C5_11 C 0.6984(3) 0.9448(2) 0.1926(2) 0.132(3) Uani 1 1 d G U . . .
C6_11 C 0.6809(3) 0.8992(2) 0.1848(2) 0.134(3) Uani 1 1 d G U . . .
C7_11 C 0.7177(4) 0.8738(3) 0.1692(2) 0.144(4) Uani 1 1 d G U . . .
H7_11 H 0.755688 0.884546 0.163309 0.173 Uiso 1 1 d G U . . .
C8_11 C 0.6959(5) 0.8316(3) 0.1626(3) 0.157(4) Uani 1 1 d DG U . . .
C9_11 C 0.6390(5) 0.8169(2) 0.1715(3) 0.150(4) Uani 1 1 d G U . . .
H9_11 H 0.623336 0.789057 0.167053 0.180 Uiso 1 1 d G U . . .
C10_11 C 0.6061(4) 0.8444(3) 0.1871(3) 0.143(4) Uani 1 1 d G U . . .
H10_11 H 0.567879 0.834313 0.193077 0.172 Uiso 1 1 d G U . . .
C11_11 C 0.8617(5) 1.0152(4) 0.1723(5) 0.195(7) Uani 1 1 d D U . . .
H11A_11 H 0.895032 1.036709 0.169431 0.293 Uiso 1 1 calc R U . . .
H11B_11 H 0.876269 1.000646 0.188879 0.293 Uiso 1 1 calc R U . . .
H11C_11 H 0.845987 0.996006 0.147513 0.293 Uiso 1 1 calc R U . . .
C12_11 C 0.6987(7) 0.7613(3) 0.1440(5) 0.199(7) Uani 1 1 d D U . . .
H12A_11 H 0.725977 0.744335 0.133325 0.298 Uiso 1 1 calc R U . . .
H12B_11 H 0.690128 0.757593 0.168743 0.298 Uiso 1 1 calc R U . . .
H12C_11 H 0.661022 0.753386 0.127203 0.298 Uiso 1 1 calc R U . . .
N1_12 N 0.5938(3) 0.9382(2) 0.1159(2) 0.105(2) Uani 1 1 d G U . . .
N2_12 N 0.5416(3) 0.8623(2) 0.1078(2) 0.105(2) Uani 1 1 d G U . . .
O1_12 O 0.7596(4) 0.9829(3) 0.0851(3) 0.146(4) Uani 1 1 d DG U . . .
O2_12 O 0.6075(5) 0.7614(2) 0.0610(3) 0.140(4) Uani 1 1 d DG U . . .
C1_12 C 0.6181(4) 0.9782(2) 0.1220(3) 0.116(3) Uani 1 1 d G U . . .
H1_12 H 0.595948 0.996618 0.133236 0.139 Uiso 1 1 d G U . . .
C2_12 C 0.6739(4) 0.9934(2) 0.1124(3) 0.123(4) Uani 1 1 d G U . . .
H2_12 H 0.689473 1.021339 0.117421 0.148 Uiso 1 1 d G U . . .
C3_12 C 0.7063(4) 0.9658(2) 0.0950(2) 0.128(3) Uani 1 1 d DG U . . .
C4_12 C 0.6829(3) 0.9241(2) 0.0887(2) 0.115(3) Uani 1 1 d G U . . .
H4_12 H 0.704347 0.905224 0.077516 0.138 Uiso 1 1 d G U . . .
C5_12 C 0.6261(3) 0.9116(2) 0.09966(17) 0.108(3) Uani 1 1 d G U . . .
C6_12 C 0.5960(3) 0.8677(2) 0.09491(17) 0.107(3) Uani 1 1 d G U . . .
C7_12 C 0.6217(3) 0.8356(2) 0.0788(2) 0.113(3) Uani 1 1 d G U . . .
H7_12 H 0.659563 0.840293 0.070555 0.136 Uiso 1 1 d G U . . .
C8_12 C 0.5887(4) 0.7958(2) 0.0754(2) 0.124(3) Uani 1 1 d DG U . . .
C9_12 C 0.5323(4) 0.7900(2) 0.0878(3) 0.121(3) Uani 1 1 d G U . . .
H9_12 H 0.509327 0.763905 0.085463 0.145 Uiso 1 1 d G U . . .
C10_12 C 0.5109(4) 0.8237(2) 0.1036(3) 0.112(3) Uani 1 1 d G U . . .
H10_12 H 0.472933 0.819640 0.111931 0.134 Uiso 1 1 d G U . . .
C11_12 C 0.7966(5) 0.9570(3) 0.0679(5) 0.182(7) Uani 1 1 d D U . . .
H11A_12 H 0.833564 0.973523 0.062364 0.274 Uiso 1 1 calc R U . . .
H11B_12 H 0.807072 0.941675 0.085065 0.274 Uiso 1 1 calc R U . . .
H11C_12 H 0.774808 0.937843 0.044426 0.274 Uiso 1 1 calc R U . . .
C12_12 C 0.6648(6) 0.7648(3) 0.0472(4) 0.150(6) Uani 1 1 d D U . . .
H12A_12 H 0.672195 0.737480 0.037701 0.226 Uiso 1 1 calc R U . . .
H12B_12 H 0.665454 0.777903 0.026816 0.226 Uiso 1 1 calc R U . . .
H12C_12 H 0.696169 0.781197 0.067717 0.226 Uiso 1 1 calc R U . . .
N1_13 N 0.3823(3) 0.4121(2) 0.21781(19) 0.094(3) Uani 1 1 d G U . . .
N2_13 N 0.4083(3) 0.4660(2) 0.2831(2) 0.105(3) Uani 1 1 d G U . . .
O1_13 O 0.2170(4) 0.3354(3) 0.1724(2) 0.139(4) Uani 1 1 d DG U . . .
O2_13 O 0.2920(4) 0.4929(3) 0.3627(2) 0.148(4) Uani 1 1 d DG U . . .
C1_13 C 0.3732(4) 0.3843(3) 0.1840(2) 0.101(3) Uani 1 1 d G U . . .
H1_13 H 0.405702 0.382744 0.170060 0.121 Uiso 1 1 d G U . . .
C2_13 C 0.3183(4) 0.3581(3) 0.16896(19) 0.107(3) Uani 1 1 d G U . . .
H2_13 H 0.314030 0.338944 0.145617 0.129 Uiso 1 1 d G U . . .
C3_13 C 0.2698(3) 0.3610(2) 0.1896(2) 0.117(3) Uani 1 1 d DG U . . .
C4_13 C 0.2778(3) 0.3891(2) 0.22494(19) 0.106(3) Uani 1 1 d G U . . .
H4_13 H 0.245857 0.391087 0.239366 0.127 Uiso 1 1 d G U . . .
C5_13 C 0.3351(3) 0.41419(19) 0.23804(17) 0.102(3) Uani 1 1 d G U . . .
C6_13 C 0.3500(3) 0.4454(2) 0.27578(18) 0.105(3) Uani 1 1 d G U . . .
C7_13 C 0.3078(3) 0.4524(2) 0.30091(19) 0.115(3) Uani 1 1 d G U . . .
H7_13 H 0.268115 0.437294 0.295197 0.137 Uiso 1 1 d G U . . .
C8_13 C 0.3270(4) 0.4828(3) 0.3351(2) 0.129(3) Uani 1 1 d DG U . . .
C9_13 C 0.3864(4) 0.5047(3) 0.3424(2) 0.124(4) Uani 1 1 d G U . . .
H9_13 H 0.399959 0.525295 0.364734 0.148 Uiso 1 1 d G U . . .
C10_13 C 0.4249(3) 0.4954(3) 0.3160(2) 0.115(4) Uani 1 1 d G U . . .
H10_13 H 0.464762 0.510180 0.321071 0.138 Uiso 1 1 d G U . . .
C11_13 C 0.1650(4) 0.3356(4) 0.1918(3) 0.181(7) Uani 1 1 d D U . . .
H11A_13 H 0.130379 0.315569 0.175928 0.272 Uiso 1 1 calc R U . . .
H11B_13 H 0.171907 0.328472 0.215322 0.272 Uiso 1 1 calc R U . . .
H11C_13 H 0.156767 0.362811 0.197456 0.272 Uiso 1 1 calc R U . . .
C12_13 C 0.2303(5) 0.4719(5) 0.3573(3) 0.162(5) Uani 1 1 d D U . . .
H12A_13 H 0.210998 0.482579 0.379592 0.243 Uiso 1 1 calc R U . . .
H12B_13 H 0.210206 0.476076 0.335107 0.243 Uiso 1 1 calc R U . . .
H12C_13 H 0.227313 0.442728 0.353629 0.243 Uiso 1 1 calc R U . . .
N1_14 N 0.4397(3) 0.3372(2) 0.23770(19) 0.093(2) Uani 1 1 d G U . . .
N2_14 N 0.4280(3) 0.3804(2) 0.30442(19) 0.096(2) Uani 1 1 d G U . . .
O1_14 O 0.3114(4) 0.2432(3) 0.1661(2) 0.133(4) Uani 1 1 d DG U . . .
O2_14 O 0.2765(4) 0.3692(4) 0.3605(2) 0.148(4) Uani 1 1 d DG U . . .
C1_14 C 0.4502(3) 0.3158(3) 0.2039(2) 0.105(3) Uani 1 1 d G U . . .
H1_14 H 0.487995 0.322977 0.196105 0.126 Uiso 1 1 d G U . . .
C2_14 C 0.4078(4) 0.2839(3) 0.18009(19) 0.112(3) Uani 1 1 d G U . . .
H2_14 H 0.417046 0.269495 0.157035 0.134 Uiso 1 1 d G U . . .
C3_14 C 0.3512(4) 0.2737(2) 0.19148(18) 0.117(3) Uani 1 1 d DG U . . .
C4_14 C 0.3390(3) 0.2950(2) 0.22661(17) 0.107(3) Uani 1 1 d G U . . .
H4_14 H 0.301503 0.288210 0.234920 0.128 Uiso 1 1 d G U . . .
C5_14 C 0.3849(3) 0.32667(19) 0.24893(16) 0.102(3) Uani 1 1 d G U . . .
C6_14 C 0.3779(3) 0.35159(19) 0.28747(17) 0.105(3) Uani 1 1 d G U . . .
C7_14 C 0.3251(3) 0.3456(2) 0.30424(18) 0.119(3) Uani 1 1 d G U . . .
H7_14 H 0.291510 0.325217 0.291980 0.143 Uiso 1 1 d G U . . .
C8_14 C 0.3238(4) 0.3713(3) 0.3402(2) 0.129(3) Uani 1 1 d DG U . . .
C9_14 C 0.3746(4) 0.4015(3) 0.35733(19) 0.121(4) Uani 1 1 d G U . . .
H9_14 H 0.374622 0.419150 0.380974 0.145 Uiso 1 1 d G U . . .
C10_14 C 0.4250(4) 0.4048(3) 0.3387(2) 0.109(3) Uani 1 1 d G U . . .
H10_14 H 0.458944 0.425156 0.350370 0.131 Uiso 1 1 d G U . . .
C11_14 C 0.2525(5) 0.2300(4) 0.1757(3) 0.144(6) Uani 1 1 d D U . . .
H11A_14 H 0.228934 0.207830 0.154694 0.215 Uiso 1 1 calc R U . . .
H11B_14 H 0.255204 0.220306 0.198171 0.215 Uiso 1 1 calc R U . . .
H11C_14 H 0.232830 0.252906 0.180879 0.215 Uiso 1 1 calc R U . . .
C12_14 C 0.2225(4) 0.3390(5) 0.3447(3) 0.173(7) Uani 1 1 d D U . . .
H12A_14 H 0.192402 0.341118 0.362550 0.260 Uiso 1 1 calc R U . . .
H12B_14 H 0.207102 0.343147 0.321173 0.260 Uiso 1 1 calc R U . . .
H12C_14 H 0.230977 0.311803 0.339528 0.260 Uiso 1 1 calc R U . . .
N1_15 N 0.8306(3) 0.3859(2) 0.41781(16) 0.083(3) Uani 1 1 d G U . . .
N2_15 N 0.7507(3) 0.42511(19) 0.44460(17) 0.076(2) Uani 1 1 d G U . . .
O1_15 O 0.9047(4) 0.3092(3) 0.4638(3) 0.129(3) Uani 1 1 d DG U . . .
O2_15 O 0.6712(4) 0.4229(3) 0.5420(2) 0.129(3) Uani 1 1 d DG U . . .
C1_15 C 0.8729(3) 0.3676(2) 0.40242(19) 0.093(3) Uani 1 1 d G U . . .
H1_15 H 0.885417 0.372075 0.380047 0.111 Uiso 1 1 d G U . . .
C2_15 C 0.8986(3) 0.3425(2) 0.4180(2) 0.106(3) Uani 1 1 d G U . . .
H2_15 H 0.928328 0.330700 0.406677 0.127 Uiso 1 1 d G U . . .
C3_15 C 0.8791(3) 0.3353(2) 0.4510(2) 0.113(3) Uani 1 1 d DG U . . .
C4_15 C 0.8358(3) 0.35424(18) 0.46797(17) 0.102(3) Uani 1 1 d G U . . .
H4_15 H 0.822796 0.350200 0.490388 0.123 Uiso 1 1 d G U . . .
C5_15 C 0.8127(2) 0.37946(16) 0.45030(14) 0.089(2) Uani 1 1 d G U . . .
C6_15 C 0.7664(2) 0.40202(16) 0.46584(14) 0.086(2) Uani 1 1 d G U . . .
C7_15 C 0.7421(3) 0.39953(19) 0.49901(15) 0.101(3) Uani 1 1 d G U . . .
H7_15 H 0.754376 0.383680 0.513247 0.121 Uiso 1 1 d G U . . .
C8_15 C 0.6985(3) 0.4216(2) 0.51037(18) 0.114(3) Uani 1 1 d DG U . . .
C9_15 C 0.6812(3) 0.4446(2) 0.4882(2) 0.105(3) Uani 1 1 d G U . . .
H9_15 H 0.651959 0.459105 0.494968 0.126 Uiso 1 1 d G U . . .
C10_15 C 0.7082(3) 0.4454(2) 0.4561(2) 0.091(3) Uani 1 1 d G U . . .
H10_15 H 0.696389 0.460960 0.441327 0.109 Uiso 1 1 d G U . . .
C11_15 C 0.8888(6) 0.3010(4) 0.4981(3) 0.154(6) Uani 1 1 d D U . . .
H11A_15 H 0.910815 0.281650 0.503793 0.232 Uiso 1 1 calc R U . . .
H11B_15 H 0.899337 0.326459 0.518585 0.232 Uiso 1 1 calc R U . . .
H11C_15 H 0.845417 0.289241 0.495711 0.232 Uiso 1 1 calc R U . . .
C12_15 C 0.6853(6) 0.3991(4) 0.5656(3) 0.160(6) Uani 1 1 d D U . . .
H12A_15 H 0.662151 0.403102 0.587329 0.240 Uiso 1 1 calc R U . . .
H12B_15 H 0.674845 0.370160 0.551394 0.240 Uiso 1 1 calc R U . . .
H12C_15 H 0.728417 0.407523 0.574455 0.240 Uiso 1 1 calc R U . . .
N1_16 N 0.9285(2) 0.47621(18) 0.44088(12) 0.0653(19) Uani 1 1 d G U . . .
N2_16 N 0.8530(2) 0.52085(18) 0.46357(15) 0.070(2) Uani 1 1 d G U . . .
O1_16 O 1.0071(3) 0.4121(2) 0.5004(2) 0.102(3) Uani 1 1 d DG U . . .
O2_16 O 0.7863(3) 0.5418(2) 0.56674(19) 0.119(3) Uani 1 1 d DG U . . .
C1_16 C 0.9683(3) 0.4546(2) 0.42719(14) 0.069(3) Uani 1 1 d G U . . .
H1_16 H 0.978021 0.453643 0.402915 0.083 Uiso 1 1 d G U . . .
C2_16 C 0.9956(3) 0.43368(19) 0.44717(17) 0.077(3) Uani 1 1 d G U . . .
H2_16 H 1.023556 0.419396 0.436840 0.093 Uiso 1 1 d G U . . .
C3_16 C 0.9803(2) 0.43454(17) 0.48308(16) 0.084(2) Uani 1 1 d DG U . . .
C4_16 C 0.9397(2) 0.45712(15) 0.49835(13) 0.073(2) Uani 1 1 d G U . . .
H4_16 H 0.929531 0.458495 0.522598 0.088 Uiso 1 1 d G U . . .
C5_16 C 0.91470(19) 0.47760(14) 0.47611(12) 0.069(2) Uani 1 1 d G U . . .
C6_16 C 0.8710(2) 0.50334(14) 0.48931(12) 0.072(2) Uani 1 1 d G U . . .
C7_16 C 0.8510(2) 0.50877(17) 0.52469(13) 0.084(3) Uani 1 1 d G U . . .
H7_16 H 0.864800 0.496634 0.541964 0.101 Uiso 1 1 d G U . . .
C8_16 C 0.8094(3) 0.53307(19) 0.53358(17) 0.096(3) Uani 1 1 d DG U . . .
C9_16 C 0.7896(3) 0.55033(19) 0.5070(2) 0.091(3) Uani 1 1 d G U . . .
H9_16 H 0.761574 0.566206 0.512055 0.109 Uiso 1 1 d G U . . .
C10_16 C 0.8124(3) 0.5435(2) 0.47284(19) 0.080(3) Uani 1 1 d G U . . .
H10_16 H 0.798943 0.555239 0.455103 0.097 Uiso 1 1 d G U . . .
C11_16 C 0.9952(5) 0.4120(4) 0.5377(2) 0.151(6) Uani 1 1 d D U . . .
H11A_16 H 1.017574 0.394472 0.546460 0.226 Uiso 1 1 calc R U . . .
H11B_16 H 1.007770 0.439824 0.554359 0.226 Uiso 1 1 calc R U . . .
H11C_16 H 0.951930 0.401456 0.537905 0.226 Uiso 1 1 calc R U . . .
C12_16 C 0.8039(5) 0.5250(4) 0.5955(2) 0.130(4) Uani 1 1 d D U . . .
H12A_16 H 0.783585 0.533971 0.617729 0.195 Uiso 1 1 calc R U . . .
H12B_16 H 0.792752 0.495122 0.586307 0.195 Uiso 1 1 calc R U . . .
H12C_16 H 0.847646 0.534237 0.602202 0.195 Uiso 1 1 calc R U . . .
N1_17 N 0.8421(5) 0.7260(2) 0.3317(2) 0.119(3) Uani 1 1 d G U . . .
N2_17 N 0.7897(5) 0.7090(2) 0.3881(3) 0.129(3) Uani 1 1 d G U . . .
O1_17 O 0.9076(6) 0.8400(3) 0.3178(3) 0.162(4) Uani 1 1 d DG U . . .
O2_17 O 0.7554(7) 0.7910(4) 0.4826(3) 0.201(5) Uani 1 1 d DG U . . .
C1_17 C 0.8674(5) 0.7319(3) 0.3011(3) 0.135(4) Uani 1 1 d G U . . .
H1_17 H 0.871008 0.709171 0.282374 0.162 Uiso 1 1 d G U . . .
C2_17 C 0.8884(5) 0.7699(3) 0.2959(3) 0.144(4) Uani 1 1 d G U . . .
H2_17 H 0.905096 0.772729 0.274097 0.173 Uiso 1 1 d G U . . .
C3_17 C 0.8840(4) 0.8038(3) 0.3242(3) 0.148(4) Uani 1 1 d DG U . . .
C4_17 C 0.8572(4) 0.7988(2) 0.3561(2) 0.140(4) Uani 1 1 d G U . . .
H4_17 H 0.853150 0.821135 0.375100 0.167 Uiso 1 1 d G U . . .
C5_17 C 0.8368(3) 0.7591(2) 0.3587(2) 0.132(3) Uani 1 1 d G U . . .
C6_17 C 0.8066(4) 0.7494(2) 0.3914(2) 0.142(3) Uani 1 1 d G U . . .
C7_17 C 0.7968(4) 0.7790(3) 0.4221(2) 0.164(4) Uani 1 1 d G U . . .
H7_17 H 0.808385 0.806586 0.423355 0.197 Uiso 1 1 d G U . . .
C8_17 C 0.7689(5) 0.7662(3) 0.4512(3) 0.180(4) Uani 1 1 d DG U . . .
C9_17 C 0.7527(6) 0.7249(3) 0.4484(3) 0.168(4) Uani 1 1 d G U . . .
H9_17 H 0.734669 0.715698 0.467468 0.202 Uiso 1 1 d G U . . .
C10_17 C 0.7637(6) 0.6978(3) 0.4167(3) 0.149(4) Uani 1 1 d G U . . .
H10_17 H 0.752704 0.670141 0.415008 0.179 Uiso 1 1 d G U . . .
C11_17 C 0.9038(8) 0.8765(3) 0.3448(4) 0.177(7) Uani 1 1 d D U . . .
H11A_17 H 0.922637 0.900121 0.336446 0.265 Uiso 1 1 calc R U . . .
H11B_17 H 0.861364 0.876412 0.347573 0.265 Uiso 1 1 calc R U . . .
H11C_17 H 0.924682 0.877969 0.369145 0.265 Uiso 1 1 calc R U . . .
C12_17 C 0.7709(9) 0.8339(4) 0.4877(4) 0.219(8) Uani 1 1 d D U . . .
H12A_17 H 0.758397 0.847764 0.511563 0.329 Uiso 1 1 calc R U . . .
H12B_17 H 0.814604 0.843093 0.488148 0.329 Uiso 1 1 calc R U . . .
H12C_17 H 0.750463 0.840285 0.466851 0.329 Uiso 1 1 calc R U . . .
N1_18 N 0.7196(5) 0.7123(2) 0.2742(3) 0.130(3) Uani 1 1 d G U . . .
N2_18 N 0.6528(5) 0.6989(2) 0.3263(3) 0.127(3) Uani 1 1 d G U . . .
O1_18 O 0.7658(6) 0.8188(3) 0.2430(3) 0.153(4) Uani 1 1 d DG U . . .
O2_18 O 0.5712(6) 0.7804(4) 0.3953(3) 0.183(5) Uani 1 1 d DG U . . .
C1_18 C 0.7535(5) 0.7162(3) 0.2462(3) 0.136(4) Uani 1 1 d G U . . .
H1_18 H 0.767769 0.693925 0.233636 0.163 Uiso 1 1 d G U . . .
C2_18 C 0.7682(5) 0.7515(3) 0.2352(3) 0.142(4) Uani 1 1 d G U . . .
H2_18 H 0.791175 0.752833 0.215357 0.171 Uiso 1 1 d G U . . .
C3_18 C 0.7477(4) 0.7849(3) 0.2544(3) 0.144(3) Uani 1 1 d DG U . . .
C4_18 C 0.7118(4) 0.7817(2) 0.2833(2) 0.140(4) Uani 1 1 d G U . . .
H4_18 H 0.696981 0.803609 0.296163 0.168 Uiso 1 1 d G U . . .
C5_18 C 0.6988(3) 0.7446(2) 0.2923(2) 0.134(3) Uani 1 1 d G U . . .
C6_18 C 0.6602(4) 0.7370(2) 0.3225(2) 0.138(3) Uani 1 1 d G U . . .
C7_18 C 0.6344(4) 0.7663(2) 0.3444(2) 0.155(4) Uani 1 1 d G U . . .
H7_18 H 0.639855 0.792166 0.340764 0.186 Uiso 1 1 d G U . . .
C8_18 C 0.5999(5) 0.7558(3) 0.3721(3) 0.167(4) Uani 1 1 d DG U . . .
C9_18 C 0.5933(5) 0.7170(3) 0.3767(3) 0.158(4) Uani 1 1 d G U . . .
H9_18 H 0.571121 0.709469 0.395158 0.190 Uiso 1 1 d G U . . .
C10_18 C 0.6201(5) 0.6900(3) 0.3535(3) 0.144(4) Uani 1 1 d G U . . .
H10_18 H 0.615378 0.664039 0.356725 0.173 Uiso 1 1 d G U . . .
C11_18 C 0.7459(8) 0.8543(3) 0.2607(4) 0.157(6) Uani 1 1 d D U . . .
H11A_18 H 0.762443 0.876314 0.249556 0.235 Uiso 1 1 calc R U . . .
H11B_18 H 0.701764 0.848249 0.256977 0.235 Uiso 1 1 calc R U . . .
H11C_18 H 0.759677 0.862828 0.287711 0.235 Uiso 1 1 calc R U . . .
C12_18 C 0.5762(8) 0.8208(4) 0.3924(5) 0.198(7) Uani 1 1 d D U . . .
H12A_18 H 0.553178 0.834879 0.410847 0.297 Uiso 1 1 calc R U . . .
H12B_18 H 0.618656 0.835528 0.397363 0.297 Uiso 1 1 calc R U . . .
H12C_18 H 0.560258 0.819691 0.366944 0.297 Uiso 1 1 calc R U . . .
N1_19 N 0.5938(3) 0.49079(17) 0.03795(15) 0.080(2) Uani 1 1 d G U . . .
N2_19 N 0.6500(3) 0.56690(17) 0.06473(13) 0.080(3) Uani 1 1 d G U . . .
O1_19 O 0.5054(3) 0.43426(18) -0.06871(17) 0.092(3) Uani 1 1 d DG U . . .
O2_19 O 0.6699(4) 0.65624(17) 0.0089(2) 0.102(3) Uani 1 1 d DG U . . .
C1_19 C 0.5646(3) 0.45129(17) 0.02674(18) 0.080(3) Uani 1 1 d G U . . .
H1_19 H 0.564987 0.435880 0.043774 0.096 Uiso 1 1 d G U . . .
C2_19 C 0.5340(3) 0.43237(15) -0.00864(18) 0.083(3) Uani 1 1 d G U . . .
H2_19 H 0.513739 0.405027 -0.015210 0.100 Uiso 1 1 d G U . . .
C3_19 C 0.5344(2) 0.45524(16) -0.03418(15) 0.084(3) Uani 1 1 d DG U . . .
C4_19 C 0.5636(2) 0.49645(15) -0.02332(13) 0.077(3) Uani 1 1 d G U . . .
H4_19 H 0.563561 0.512381 -0.039929 0.092 Uiso 1 1 d G U . . .
C5_19 C 0.5929(2) 0.51306(15) 0.01323(12) 0.076(2) Uani 1 1 d G U . . .
C6_19 C 0.6254(2) 0.55707(15) 0.02860(12) 0.079(2) Uani 1 1 d G U . . .
C7_19 C 0.6298(2) 0.58513(15) 0.00772(14) 0.088(3) Uani 1 1 d G U . . .
H7_19 H 0.611787 0.577493 -0.017014 0.105 Uiso 1 1 d G U . . .
C8_19 C 0.6622(3) 0.62531(16) 0.02502(17) 0.093(3) Uani 1 1 d DG U . . .
C9_19 C 0.6887(3) 0.63535(17) 0.06180(17) 0.091(3) Uani 1 1 d G U . . .
H9_19 H 0.710914 0.661677 0.073724 0.109 Uiso 1 1 d G U . . .
C10_19 C 0.6815(3) 0.60559(18) 0.08029(15) 0.085(3) Uani 1 1 d G U . . .
H10_19 H 0.699340 0.612554 0.104995 0.102 Uiso 1 1 d G U . . .
C11_19 C 0.4783(5) 0.39207(19) -0.0758(3) 0.121(6) Uani 1 1 d D U . . .
H11A_19 H 0.459240 0.381174 -0.101892 0.182 Uiso 1 1 calc R U . . .
H11B_19 H 0.509159 0.377485 -0.071851 0.182 Uiso 1 1 calc R U . . .
H11C_19 H 0.447775 0.388432 -0.058580 0.182 Uiso 1 1 calc R U . . .
C12_19 C 0.6438(6) 0.6484(3) -0.0288(2) 0.110(5) Uani 1 1 d D U . . .
H12A_19 H 0.653143 0.673562 -0.036648 0.165 Uiso 1 1 calc R U . . .
H12B_19 H 0.660166 0.627504 -0.045522 0.165 Uiso 1 1 calc R U . . .
H12C_19 H 0.599989 0.638722 -0.030287 0.165 Uiso 1 1 calc R U . . .
N1_20 N 0.7003(3) 0.4415(2) 0.00888(16) 0.093(2) Uani 1 1 d G U . . .
N2_20 N 0.7546(3) 0.5182(2) 0.02515(16) 0.106(3) Uani 1 1 d G U . . .
O1_20 O 0.6149(4) 0.3676(2) -0.0942(2) 0.126(3) Uani 1 1 d DG U . . .
O2_20 O 0.7737(5) 0.5911(2) -0.0472(3) 0.137(3) Uani 1 1 d DG U . . .
C1_20 C 0.6721(4) 0.4022(2) 0.0032(2) 0.099(3) Uani 1 1 d G U . . .
H1_20 H 0.672495 0.391063 0.023436 0.119 Uiso 1 1 d G U . . .
C2_20 C 0.6425(3) 0.3775(2) -0.0310(2) 0.108(3) Uani 1 1 d G U . . .
H2_20 H 0.622846 0.350564 -0.033713 0.130 Uiso 1 1 d G U . . .
C3_20 C 0.6428(3) 0.3940(2) -0.06128(19) 0.115(3) Uani 1 1 d DG U . . .
C4_20 C 0.6710(3) 0.4348(2) -0.05627(15) 0.108(3) Uani 1 1 d G U . . .
H4_20 H 0.670999 0.446564 -0.076142 0.130 Uiso 1 1 d G U . . .
C5_20 C 0.6994(3) 0.4576(2) -0.02049(14) 0.103(3) Uani 1 1 d G U . . .
C6_20 C 0.7308(3) 0.5019(2) -0.01120(15) 0.106(3) Uani 1 1 d G U . . .
C7_20 C 0.7350(3) 0.5242(2) -0.03744(17) 0.114(3) Uani 1 1 d G U . . .
H7_20 H 0.717557 0.512160 -0.062207 0.137 Uiso 1 1 d G U . . .
C8_20 C 0.7663(4) 0.5653(2) -0.0255(2) 0.123(3) Uani 1 1 d DG U . . .
C9_20 C 0.7920(4) 0.5819(2) 0.0115(2) 0.121(3) Uani 1 1 d G U . . .
H9_20 H 0.813503 0.608936 0.020016 0.145 Uiso 1 1 d G U . . .
C10_20 C 0.7850(4) 0.5575(2) 0.03552(19) 0.114(3) Uani 1 1 d G U . . .
H10_20 H 0.802354 0.568906 0.060375 0.136 Uiso 1 1 d G U . . .
C11_20 C 0.6119(6) 0.3821(3) -0.1266(2) 0.159(6) Uani 1 1 d D U . . .
H11A_20 H 0.590516 0.359637 -0.148216 0.238 Uiso 1 1 calc R U . . .
H11B_20 H 0.590315 0.403984 -0.121978 0.238 Uiso 1 1 calc R U . . .
H11C_20 H 0.652776 0.392546 -0.132072 0.238 Uiso 1 1 calc R U . . .
C12_20 C 0.7492(7) 0.5763(3) -0.0857(3) 0.160(6) Uani 1 1 d D U . . .
H12A_20 H 0.758088 0.598422 -0.097821 0.240 Uiso 1 1 calc R U . . .
H12B_20 H 0.767049 0.554022 -0.098552 0.240 Uiso 1 1 calc R U . . .
H12C_20 H 0.705431 0.566188 -0.087412 0.240 Uiso 1 1 calc R U . . .
N1_21 N 0.7795(3) 0.2348(2) 0.18483(18) 0.095(2) Uani 1 1 d G U . . .
N2_21 N 0.6766(3) 0.23380(19) 0.15112(19) 0.085(2) Uani 1 1 d G U . . .
O1_21 O 0.8818(4) 0.1500(3) 0.1551(3) 0.153(4) Uani 1 1 d DG U . . .
O2_21 O 0.5820(4) 0.1471(3) 0.0562(2) 0.124(4) Uani 1 1 d DG U . . .
C1_21 C 0.8318(3) 0.2372(2) 0.2045(2) 0.111(3) Uani 1 1 d G U . . .
H1_21 H 0.845906 0.259404 0.225575 0.133 Uiso 1 1 d G U . . .
C2_21 C 0.8657(3) 0.2086(3) 0.1951(2) 0.122(3) Uani 1 1 d G U . . .
H2_21 H 0.901379 0.211151 0.209736 0.147 Uiso 1 1 d G U . . .
C3_21 C 0.8451(3) 0.1759(3) 0.1633(2) 0.132(3) Uani 1 1 d DG U . . .
C4_21 C 0.7906(3) 0.1722(2) 0.1425(2) 0.121(3) Uani 1 1 d G U . . .
H4_21 H 0.775711 0.150174 0.121429 0.146 Uiso 1 1 d G U . . .
C5_21 C 0.7591(3) 0.20250(17) 0.15438(16) 0.105(3) Uani 1 1 d G U . . .
C6_21 C 0.6997(3) 0.20186(16) 0.13479(15) 0.096(3) Uani 1 1 d G U . . .
C7_21 C 0.6709(3) 0.17129(18) 0.10291(16) 0.101(3) Uani 1 1 d G U . . .
H7_21 H 0.687693 0.149417 0.092558 0.121 Uiso 1 1 d G U . . .
C8_21 C 0.6159(3) 0.1744(2) 0.08677(19) 0.108(3) Uani 1 1 d DG U . . .
C9_21 C 0.5927(3) 0.2076(2) 0.1029(2) 0.101(3) Uani 1 1 d G U . . .
H9_21 H 0.556573 0.210509 0.092478 0.122 Uiso 1 1 d G U . . .
C10_21 C 0.6241(3) 0.2361(2) 0.1346(2) 0.090(3) Uani 1 1 d G U . . .
H10_21 H 0.608245 0.258312 0.145312 0.108 Uiso 1 1 d G U . . .
C11_21 C 0.9366(5) 0.1584(4) 0.1788(4) 0.188(7) Uani 1 1 d D U . . .
H11A_21 H 0.958303 0.137087 0.169372 0.281 Uiso 1 1 calc R U . . .
H11B_21 H 0.961540 0.184945 0.178793 0.281 Uiso 1 1 calc R U . . .
H11C_21 H 0.927764 0.158834 0.204513 0.281 Uiso 1 1 calc R U . . .
C12_21 C 0.6030(5) 0.1124(3) 0.0377(3) 0.139(6) Uani 1 1 d D U . . .
H12A_21 H 0.573781 0.095542 0.016166 0.209 Uiso 1 1 calc R U . . .
H12B_21 H 0.641850 0.121381 0.028741 0.209 Uiso 1 1 calc R U . . .
H12C_21 H 0.608049 0.096412 0.055304 0.209 Uiso 1 1 calc R U . . .
N1_22 N 0.8668(4) 0.2697(2) 0.12264(19) 0.111(3) Uani 1 1 d G U . . .
N2_22 N 0.7641(3) 0.2643(2) 0.0860(2) 0.095(2) Uani 1 1 d G U . . .
O1_22 O 0.9835(4) 0.1946(4) 0.0939(3) 0.167(4) Uani 1 1 d DG U . . .
O2_22 O 0.6844(4) 0.1788(3) -0.0136(2) 0.147(4) Uani 1 1 d DG U . . .
C1_22 C 0.9185(4) 0.2742(3) 0.1438(2) 0.130(4) Uani 1 1 d G U . . .
H1_22 H 0.928822 0.295639 0.165805 0.156 Uiso 1 1 d G U . . .
C2_22 C 0.9572(4) 0.2488(3) 0.1347(2) 0.142(4) Uani 1 1 d G U . . .
H2_22 H 0.992401 0.252630 0.150380 0.171 Uiso 1 1 d G U . . .
C3_22 C 0.9423(4) 0.2173(3) 0.1016(3) 0.149(4) Uani 1 1 d DG U . . .
C4_22 C 0.8886(3) 0.2114(2) 0.0792(2) 0.137(4) Uani 1 1 d G U . . .
H4_22 H 0.877434 0.190096 0.057179 0.164 Uiso 1 1 d G U . . .
C5_22 C 0.8519(3) 0.23852(19) 0.09087(17) 0.119(3) Uani 1 1 d G U . . .
C6_22 C 0.7926(3) 0.23533(18) 0.06959(17) 0.110(3) Uani 1 1 d G U . . .
C7_22 C 0.7691(3) 0.2054(2) 0.03619(18) 0.120(3) Uani 1 1 d G U . . .
H7_22 H 0.789605 0.185543 0.025803 0.144 Uiso 1 1 d G U . . .
C8_22 C 0.7136(3) 0.2059(2) 0.0186(2) 0.127(3) Uani 1 1 d DG U . . .
C9_22 C 0.6848(3) 0.2361(3) 0.0348(2) 0.119(3) Uani 1 1 d G U . . .
H9_22 H 0.648295 0.237378 0.023490 0.143 Uiso 1 1 d G U . . .
C10_22 C 0.7113(4) 0.2643(3) 0.0681(2) 0.106(3) Uani 1 1 d G U . . .
H10_22 H 0.691691 0.284446 0.078865 0.128 Uiso 1 1 d G U . . .
C11_22 C 0.9714(6) 0.1611(4) 0.0608(4) 0.201(8) Uani 1 1 d D U . . .
H11A_22 H 1.004980 0.147593 0.058926 0.302 Uiso 1 1 calc R U . . .
H11B_22 H 0.934296 0.141571 0.062207 0.302 Uiso 1 1 calc R U . . .
H11C_22 H 0.966416 0.170907 0.038625 0.302 Uiso 1 1 calc R U . . .
C12_22 C 0.7114(5) 0.1470(4) -0.0321(3) 0.162(5) Uani 1 1 d D U . . .
H12A_22 H 0.685108 0.129794 -0.054845 0.244 Uiso 1 1 calc R U . . .
H12B_22 H 0.750494 0.158854 -0.039024 0.244 Uiso 1 1 calc R U . . .
H12C_22 H 0.717046 0.130353 -0.015125 0.244 Uiso 1 1 calc R U . . .
N1_23 N 1.0972(3) 0.6142(2) 0.2568(2) 0.100(3) Uani 1 1 d G U . . .
N2_23 N 1.1319(3) 0.5527(2) 0.2702(2) 0.090(2) Uani 1 1 d G U . . .
O1_23 O 1.2022(4) 0.7128(2) 0.2309(3) 0.135(4) Uani 1 1 d DG U . . .
O2_23 O 1.3037(4) 0.5332(3) 0.2694(4) 0.156(4) Uani 1 1 d DG U . . .
C1_23 C 1.0757(3) 0.6453(2) 0.2511(3) 0.107(3) Uani 1 1 d G U . . .
H1_23 H 1.034918 0.644220 0.252654 0.129 Uiso 1 1 d G U . . .
C2_23 C 1.1107(4) 0.6787(2) 0.2431(3) 0.115(3) Uani 1 1 d G U . . .
H2_23 H 1.094225 0.699888 0.239802 0.139 Uiso 1 1 d G U . . .
C3_23 C 1.1712(4) 0.6799(2) 0.2402(2) 0.120(3) Uani 1 1 d DG U . . .
C4_23 C 1.1952(3) 0.64843(19) 0.2464(2) 0.116(3) Uani 1 1 d G U . . .
H4_23 H 1.235869 0.649010 0.245019 0.139 Uiso 1 1 d G U . . .
C5_23 C 1.1563(3) 0.61598(18) 0.25462(17) 0.106(3) Uani 1 1 d G U . . .
C6_23 C 1.1765(3) 0.58040(19) 0.26230(18) 0.107(3) Uani 1 1 d G U . . .
C7_23 C 1.2356(3) 0.5764(2) 0.2615(2) 0.126(3) Uani 1 1 d G U . . .
H7_23 H 1.265466 0.596269 0.256402 0.151 Uiso 1 1 d G U . . .
C8_23 C 1.2488(3) 0.5414(2) 0.2686(3) 0.136(3) Uani 1 1 d DG U . . .
C9_23 C 1.2028(4) 0.5124(2) 0.2758(3) 0.124(3) Uani 1 1 d G U . . .
H9_23 H 1.210376 0.488751 0.280203 0.148 Uiso 1 1 d G U . . .
C10_23 C 1.1459(4) 0.5192(2) 0.2763(3) 0.104(3) Uani 1 1 d G U . . .
H10_23 H 1.115332 0.499600 0.281207 0.125 Uiso 1 1 d G U . . .
C11_23 C 1.1710(6) 0.7422(3) 0.2248(4) 0.148(6) Uani 1 1 d D U . . .
H11A_23 H 1.199135 0.764126 0.218346 0.221 Uiso 1 1 calc R U . . .
H11B_23 H 1.138553 0.729053 0.204143 0.221 Uiso 1 1 calc R U . . .
H11C_23 H 1.153898 0.753555 0.247838 0.221 Uiso 1 1 calc R U . . .
C12_23 C 1.3532(4) 0.5614(4) 0.2620(5) 0.167(7) Uani 1 1 d D U . . .
H12A_23 H 1.389871 0.551431 0.263547 0.250 Uiso 1 1 calc R U . . .
H12B_23 H 1.345186 0.564333 0.236665 0.250 Uiso 1 1 calc R U . . .
H12C_23 H 1.358513 0.587992 0.280618 0.250 Uiso 1 1 calc R U . . .
N1_24 N 1.0832(2) 0.5513(2) 0.1682(2) 0.078(2) Uani 1 1 d G U . . .
N2_24 N 1.0986(3) 0.48409(19) 0.1806(2) 0.086(2) Uani 1 1 d G U . . .
O1_24 O 1.2094(4) 0.6385(2) 0.1396(3) 0.115(3) Uani 1 1 d DG U . . .
O2_24 O 1.2547(4) 0.4424(3) 0.1754(3) 0.133(3) Uani 1 1 d DG U . . .
C1_24 C 1.0716(3) 0.5857(2) 0.1631(3) 0.087(3) Uani 1 1 d G U . . .
H1_24 H 1.032983 0.589779 0.165697 0.105 Uiso 1 1 d G U . . .
C2_24 C 1.1139(3) 0.6153(2) 0.1542(2) 0.095(3) Uani 1 1 d G U . . .
H2_24 H 1.104273 0.639028 0.151335 0.114 Uiso 1 1 d G U . . .
C3_24 C 1.1711(3) 0.60887(18) 0.1497(2) 0.103(3) Uani 1 1 d DG U . . .
C4_24 C 1.1849(2) 0.57369(17) 0.15523(19) 0.096(3) Uani 1 1 d G U . . .
H4_24 H 1.223257 0.569114 0.152817 0.115 Uiso 1 1 d G U . . .
C5_24 C 1.1392(2) 0.54553(16) 0.16448(15) 0.089(2) Uani 1 1 d G U . . .
C6_24 C 1.1483(2) 0.50670(17) 0.17160(16) 0.094(2) Uani 1 1 d G U . . .
C7_24 C 1.2027(2) 0.49508(19) 0.1693(2) 0.108(3) Uani 1 1 d G U . . .
H7_24 H 1.236354 0.511579 0.163398 0.129 Uiso 1 1 d G U . . .
C8_24 C 1.2053(3) 0.4577(2) 0.1760(3) 0.118(3) Uani 1 1 d DG U . . .
C9_24 C 1.1541(3) 0.4340(2) 0.1844(3) 0.111(3) Uani 1 1 d G U . . .
H9_24 H 1.154556 0.408910 0.188566 0.133 Uiso 1 1 d G U . . .
C10_24 C 1.1025(3) 0.4482(2) 0.1864(3) 0.099(3) Uani 1 1 d G U . . .
H10_24 H 1.068220 0.432062 0.192059 0.119 Uiso 1 1 d G U . . .
C11_24 C 1.1884(5) 0.6723(3) 0.1343(4) 0.134(4) Uani 1 1 d D U . . .
H11A_24 H 1.220972 0.691091 0.127083 0.201 Uiso 1 1 calc R U . . .
H11B_24 H 1.154449 0.662641 0.114308 0.201 Uiso 1 1 calc R U . . .
H11C_24 H 1.175144 0.686523 0.157788 0.201 Uiso 1 1 calc R U . . .
C12_24 C 1.3091(4) 0.4649(4) 0.1666(5) 0.150(6) Uani 1 1 d D U . . .
H12A_24 H 1.340762 0.449990 0.167262 0.225 Uiso 1 1 calc R U . . .
H12B_24 H 1.302611 0.468420 0.141449 0.225 Uiso 1 1 calc R U . . .
H12C_24 H 1.321326 0.491672 0.185232 0.225 Uiso 1 1 calc R U . . .
Cl1_25 Cl 0.2556(4) 0.2617(3) 0.0611(3) 0.188(3) Uani 1 1 d G U . . .
O1_25 O 0.3095(6) 0.2829(5) 0.0865(5) 0.190(6) Uani 1 1 d G U . . .
O2_25 O 0.2099(6) 0.2446(5) 0.0816(5) 0.194(6) Uani 1 1 d G U . . .
O3_25 O 0.2343(7) 0.2899(5) 0.0444(5) 0.197(6) Uani 1 1 d G U . . .
O4_25 O 0.2688(8) 0.2294(5) 0.0318(4) 0.211(6) Uani 1 1 d G U . . .
Cl1_26 Cl 0.9302(3) 0.3582(2) 0.1005(2) 0.164(2) Uani 1 1 d G U . . .
O1_26 O 0.9703(6) 0.3717(5) 0.1351(3) 0.195(6) Uani 1 1 d G U . . .
O2_26 O 0.9428(7) 0.3218(4) 0.0766(4) 0.196(6) Uani 1 1 d G U . . .
O3_26 O 0.8686(4) 0.3495(5) 0.1089(4) 0.148(3) Uani 1 1 d G U . . .
O4_26 O 0.9390(7) 0.3899(4) 0.0815(5) 0.183(5) Uani 1 1 d G U . . .
Cl1_27 Cl 0.5084(4) 0.6031(2) 0.3832(2) 0.180(3) Uani 1 1 d G U . . .
O1_27 O 0.5263(8) 0.5653(4) 0.3802(5) 0.197(6) Uani 1 1 d G U . . .
O2_27 O 0.4520(6) 0.6015(5) 0.3991(5) 0.199(6) Uani 1 1 d G U . . .
O3_27 O 0.5540(6) 0.6365(4) 0.4071(4) 0.206(6) Uani 1 1 d G U . . .
O4_27 O 0.5013(9) 0.6091(5) 0.3462(3) 0.198(6) Uani 1 1 d G U . . .
Cl1_28 Cl 0.1094(3) 0.5569(2) 0.40065(16) 0.138(2) Uani 1 1 d G U . . .
O1_28 O 0.0729(6) 0.5861(4) 0.4024(4) 0.187(5) Uani 1 1 d G U . . .
O2_28 O 0.1606(5) 0.5740(4) 0.4290(3) 0.174(5) Uani 1 1 d G U . . .
O3_28 O 0.0740(6) 0.5203(3) 0.4072(3) 0.155(5) Uani 1 1 d G U . . .
O4_28 O 0.1299(6) 0.5469(4) 0.3639(2) 0.167(5) Uani 1 1 d G U . . .
Cl1_29 Cl 0.7136(4) 0.2836(2) 0.52131(19) 0.168(3) Uani 1 1 d G U . . .
O1_29 O 0.7382(8) 0.2480(4) 0.5111(4) 0.207(6) Uani 1 1 d G U . . .
O2_29 O 0.6724(6) 0.2833(4) 0.4903(3) 0.181(5) Uani 1 1 d G U . . .
O3_29 O 0.6818(7) 0.2831(5) 0.5539(3) 0.182(5) Uani 1 1 d G U . . .
O4_29 O 0.7618(6) 0.3199(4) 0.5298(4) 0.197(6) Uani 1 1 d G U . . .
Cl1_30 Cl 0.4376(2) 0.45615(16) 0.10995(13) 0.1026(15) Uani 1 1 d G U . . .
O1_30 O 0.4797(4) 0.4857(3) 0.1397(2) 0.134(4) Uani 1 1 d G U . . .
O2_30 O 0.4109(5) 0.4216(2) 0.1230(3) 0.123(4) Uani 1 1 d G U . . .
O3_30 O 0.3910(4) 0.4745(3) 0.0993(3) 0.127(4) Uani 1 1 d G U . . .
O4_30 O 0.4688(4) 0.4428(3) 0.0778(2) 0.122(4) Uani 1 1 d G U . . .
O1_31 O 0.1599(5) 1.0494(4) 0.3363(4) 0.096(2) Uani 1 1 d . U . . .
O2_31 O 0.1231(5) 0.9832(4) 0.3359(4) 0.094(2) Uani 1 1 d . U . . .
O3_31 O 0.2589(6) 0.8992(4) 0.3562(4) 0.091(2) Uani 1 1 d . U . . .
O4_31 O 0.3592(5) 0.9257(4) 0.3677(4) 0.090(2) Uani 1 1 d . U . . .
O5_31 O 0.4391(6) 1.0669(4) 0.3674(4) 0.098(2) Uani 1 1 d . U . . .
O6_31 O 0.3761(5) 1.1075(4) 0.3633(3) 0.088(2) Uani 1 1 d . U . . .
C1_31 C 0.1670(8) 1.0137(7) 0.3378(6) 0.090(2) Uani 1 1 d . U . . .
C2_31 C 0.3032(9) 0.9275(6) 0.3597(6) 0.088(2) Uani 1 1 d . U . . .
C3_31 C 0.3879(9) 1.0743(6) 0.3652(6) 0.090(2) Uani 1 1 d . U . . .
C4_31 C 0.2281(8) 1.0099(6) 0.3497(6) 0.086(2) Uani 1 1 d . U . . .
C5_31 C 0.2380(8) 0.9731(6) 0.3527(5) 0.084(3) Uani 1 1 d . U . . .
H5_31 H 0.204850 0.950445 0.349611 0.101 Uiso 1 1 calc R U . . .
C6_31 C 0.2951(8) 0.9694(6) 0.3601(6) 0.085(2) Uani 1 1 d . U . . .
C7_31 C 0.3431(8) 1.0026(6) 0.3647(5) 0.086(3) Uani 1 1 d . U . . .
H7_31 H 0.382835 1.000116 0.370539 0.104 Uiso 1 1 calc R U . . .
C8_31 C 0.3343(8) 1.0393(6) 0.3608(6) 0.086(3) Uani 1 1 d . U . . .
C9_31 C 0.2763(8) 1.0432(6) 0.3538(5) 0.085(3) Uani 1 1 d . U . . .
H9_31 H 0.269281 1.068456 0.351721 0.102 Uiso 1 1 calc R U . . .
O1_32 O 0.0995(6) 1.0321(4) 0.2659(4) 0.095(2) Uani 1 1 d . U . . .
O2_32 O 0.0606(5) 0.9683(4) 0.2642(4) 0.095(2) Uani 1 1 d . U . . .
O3_32 O 0.0986(6) 0.8564(4) 0.1660(3) 0.095(3) Uani 1 1 d . U . . .
O4_32 O 0.1438(6) 0.8692(4) 0.1166(3) 0.094(2) Uani 1 1 d . U . . .
O5_32 O 0.2464(6) 1.0080(4) 0.1255(4) 0.096(2) Uani 1 1 d . U . . .
O6_32 O 0.2181(6) 1.0592(4) 0.1644(4) 0.097(2) Uani 1 1 d . U . . .
C1_32 C 0.0910(9) 0.9938(6) 0.2504(6) 0.090(2) Uani 1 1 d . U . . .
C2_32 C 0.1257(10) 0.8791(6) 0.1470(6) 0.094(3) Uani 1 1 d . U . . .
C3_32 C 0.2214(9) 1.0215(7) 0.1505(6) 0.094(3) Uani 1 1 d . U . . .
C4_32 C 0.1151(9) 0.9792(6) 0.2146(5) 0.086(3) Uani 1 1 d . U . . .
C5_32 C 0.1005(9) 0.9373(6) 0.1972(5) 0.087(3) Uani 1 1 d . U . . .
H5_32 H 0.072951 0.918630 0.206381 0.105 Uiso 1 1 calc R U . . .
C6_32 C 0.1292(9) 0.9248(6) 0.1653(5) 0.089(3) Uani 1 1 d . U . . .
C7_32 C 0.1669(9) 0.9514(6) 0.1498(5) 0.091(3) Uani 1 1 d . U . . .
H7_32 H 0.185434 0.941266 0.128090 0.109 Uiso 1 1 calc R U . . .
C8_32 C 0.1769(9) 0.9927(6) 0.1664(5) 0.088(3) Uani 1 1 d . U . . .
C9_32 C 0.1474(8) 1.0081(6) 0.1990(5) 0.086(3) Uani 1 1 d . U . . .
H9_32 H 0.150068 1.036398 0.209129 0.103 Uiso 1 1 calc R U . . .
O1_33 O 0.2847(5) 0.8377(4) 0.2984(3) 0.086(2) Uani 1 1 d . U . . .
O2_33 O 0.3844(5) 0.8650(4) 0.3098(3) 0.086(2) Uani 1 1 d . U . . .
O3_33 O 0.5005(6) 0.8899(4) 0.2082(4) 0.102(2) Uani 1 1 d . U . . .
O4_33 O 0.4516(6) 0.8827(4) 0.1527(4) 0.101(2) Uani 1 1 d . U . . .
O5_33 O 0.2372(6) 0.8313(4) 0.1287(3) 0.091(2) Uani 1 1 d . U . . .
O6_33 O 0.1828(6) 0.8113(4) 0.1722(3) 0.090(2) Uani 1 1 d . U . . .
C1_33 C 0.3338(9) 0.8525(6) 0.2890(6) 0.086(2) Uani 1 1 d . U . . .
C2_33 C 0.4514(9) 0.8833(6) 0.1870(6) 0.092(2) Uani 1 1 d . U . . .
C3_33 C 0.2307(9) 0.8285(5) 0.1620(5) 0.083(2) Uani 1 1 d . U . . .
C4_33 C 0.3377(8) 0.8498(6) 0.2493(5) 0.082(2) Uani 1 1 d . U . . .
C5_33 C 0.3950(8) 0.8643(5) 0.2357(5) 0.083(3) Uani 1 1 d . U . . .
H5_33 H 0.431514 0.872149 0.252140 0.099 Uiso 1 1 calc R U . . .
C6_33 C 0.3959(8) 0.8663(6) 0.2016(5) 0.085(3) Uani 1 1 d . U . . .
C7_33 C 0.3448(8) 0.8525(5) 0.1747(5) 0.082(3) Uani 1 1 d . U . . .
H7_33 H 0.348375 0.852596 0.149300 0.099 Uiso 1 1 calc R U . . .
C8_33 C 0.2854(8) 0.8378(5) 0.1866(5) 0.079(2) Uani 1 1 d . U . . .
C9_33 C 0.2857(8) 0.8379(5) 0.2239(5) 0.079(3) Uani 1 1 d . U . . .
H9_33 H 0.248224 0.829416 0.232779 0.094 Uiso 1 1 calc R U . . .
O1_34 O 0.5110(6) 1.0884(4) 0.3172(4) 0.099(2) Uani 1 1 d . U . . .
O2_34 O 0.4442(6) 1.1229(4) 0.3068(3) 0.087(2) Uani 1 1 d . U . . .
O3_34 O 0.3424(6) 1.0923(4) 0.1812(4) 0.095(2) Uani 1 1 d . U . . .
O4_34 O 0.3667(6) 1.0486(4) 0.1324(3) 0.089(2) Uani 1 1 d . U . . .
O5_34 O 0.5059(6) 0.9652(4) 0.1586(4) 0.101(2) Uani 1 1 d . U . . .
O6_34 O 0.5399(6) 0.9737(4) 0.2180(4) 0.102(2) Uani 1 1 d . U . . .
C1_34 C 0.4740(9) 1.0969(6) 0.2962(6) 0.089(2) Uani 1 1 d . U . . .
C2_34 C 0.3720(9) 1.0658(6) 0.1675(6) 0.089(2) Uani 1 1 d . U . . .
C3_34 C 0.5095(9) 0.9835(7) 0.1938(6) 0.096(3) Uani 1 1 d . U . . .
C4_34 C 0.4666(8) 1.0758(6) 0.2554(5) 0.084(3) Uani 1 1 d . U . . .
C5_34 C 0.4294(8) 1.0834(6) 0.2318(5) 0.083(3) Uani 1 1 d . U . . .
H5_34 H 0.410093 1.105103 0.240324 0.099 Uiso 1 1 calc R U . . .
C6_34 C 0.4170(8) 1.0595(6) 0.1930(5) 0.084(2) Uani 1 1 d . U . . .
C7_34 C 0.4449(8) 1.0284(6) 0.1805(6) 0.086(3) Uani 1 1 d . U . . .
H7_34 H 0.439013 1.012923 0.154750 0.103 Uiso 1 1 calc R U . . .
C8_34 C 0.4842(8) 1.0198(6) 0.2084(6) 0.090(2) Uani 1 1 d . U . . .
C9_34 C 0.4950(8) 1.0428(6) 0.2438(5) 0.085(3) Uani 1 1 d . U . . .
H9_34 H 0.521603 1.037357 0.261333 0.102 Uiso 1 1 calc R U . . .
O1_35 O 0.5088(5) 0.4272(4) 0.2046(3) 0.077(2) Uani 1 1 d . U . . .
O2_35 O 0.5471(5) 0.3890(4) 0.2350(3) 0.076(2) Uani 1 1 d . U . . .
O3_35 O 0.6959(5) 0.3193(3) 0.1846(3) 0.0668(19) Uani 1 1 d . U . . .
O4_35 O 0.7467(5) 0.3358(3) 0.1379(3) 0.071(2) Uani 1 1 d . U . . .
O5_35 O 0.7031(5) 0.4443(4) 0.0879(3) 0.079(2) Uani 1 1 d . U . . .
O6_35 O 0.6293(5) 0.4732(4) 0.1073(3) 0.081(2) Uani 1 1 d . U . . .
C1_35 C 0.5470(7) 0.4068(6) 0.2093(4) 0.071(2) Uani 1 1 d . U . . .
C2_35 C 0.7074(7) 0.3386(5) 0.1604(4) 0.063(2) Uani 1 1 d . U . . .
C3_35 C 0.6601(8) 0.4493(6) 0.1088(4) 0.074(2) Uani 1 1 d . U . . .
C4_35 C 0.5925(7) 0.4017(5) 0.1814(4) 0.065(2) Uani 1 1 d . U . . .
C5_35 C 0.6245(7) 0.3725(5) 0.1824(4) 0.063(2) Uani 1 1 d . U . . .
H5_35 H 0.616368 0.355362 0.198589 0.076 Uiso 1 1 calc R U . . .
C6_35 C 0.6698(7) 0.3695(5) 0.1582(4) 0.062(2) Uani 1 1 d . U . . .
C7_35 C 0.6805(7) 0.3913(5) 0.1325(4) 0.064(2) Uani 1 1 d . U . . .
H7_35 H 0.710157 0.387920 0.115593 0.077 Uiso 1 1 calc R U . . .
C8_35 C 0.6437(7) 0.4192(5) 0.1330(4) 0.067(2) Uani 1 1 d . U . . .
C9_35 C 0.6017(7) 0.4251(5) 0.1552(4) 0.065(2) Uani 1 1 d . U . . .
H9_35 H 0.578362 0.444292 0.153777 0.078 Uiso 1 1 calc R U . . .
O1_36 O 0.5387(4) 0.4808(4) 0.2751(3) 0.074(2) Uani 1 1 d . U . . .
O2_36 O 0.5455(5) 0.4347(4) 0.3070(3) 0.076(2) Uani 1 1 d . U . . .
O3_36 O 0.7432(4) 0.4576(3) 0.3821(3) 0.0672(19) Uani 1 1 d . U . . .
O4_36 O 0.8101(5) 0.5157(3) 0.3880(3) 0.069(2) Uani 1 1 d . U . . .
O5_36 O 0.7576(6) 0.6250(4) 0.3480(4) 0.097(2) Uani 1 1 d . U . . .
O6_36 O 0.6711(6) 0.6175(4) 0.3164(4) 0.092(2) Uani 1 1 d . U . . .
C1_36 C 0.5640(7) 0.4669(6) 0.2999(5) 0.073(2) Uani 1 1 d . U . . .
C2_36 C 0.7609(7) 0.4913(5) 0.3763(4) 0.065(2) Uani 1 1 d . U . . .
C3_36 C 0.7070(10) 0.6034(6) 0.3336(6) 0.088(2) Uani 1 1 d . U . . .
C4_36 C 0.6191(7) 0.4979(5) 0.3219(4) 0.067(2) Uani 1 1 d . U . . .
C5_36 C 0.6589(7) 0.4832(5) 0.3414(4) 0.065(2) Uani 1 1 d . U . . .
H5_36 H 0.648135 0.455793 0.342547 0.078 Uiso 1 1 calc R U . . .
C6_36 C 0.7123(7) 0.5072(5) 0.3585(4) 0.066(2) Uani 1 1 d . U . . .
C7_36 C 0.7294(8) 0.5485(5) 0.3565(4) 0.072(2) Uani 1 1 d . U . . .
H7_36 H 0.767892 0.565281 0.367512 0.086 Uiso 1 1 calc R U . . .
C8_36 C 0.6885(8) 0.5637(5) 0.3382(5) 0.075(2) Uani 1 1 d . U . . .
C9_36 C 0.6331(8) 0.5364(5) 0.3190(4) 0.072(3) Uani 1 1 d . U . . .
H9_36 H 0.606464 0.545421 0.304261 0.087 Uiso 1 1 calc R U . . .
O1_37 O 0.8295(4) 0.4144(3) 0.3523(3) 0.067(2) Uani 1 1 d . U . . .
O2_37 O 0.8963(4) 0.4730(3) 0.3639(3) 0.067(2) Uani 1 1 d . U . . .
O3_37 O 1.0116(4) 0.5068(3) 0.2653(3) 0.0681(19) Uani 1 1 d . U . . .
O4_37 O 0.9817(4) 0.4680(3) 0.2056(3) 0.0662(19) Uani 1 1 d . U . . .
O5_37 O 0.8498(5) 0.3353(3) 0.1811(3) 0.078(2) Uani 1 1 d . U . . .
O6_37 O 0.7947(5) 0.3175(3) 0.2260(3) 0.071(2) Uani 1 1 d . U . . .
C1_37 C 0.8666(7) 0.4393(5) 0.3427(4) 0.066(2) Uani 1 1 d . U . . .
C2_37 C 0.9794(7) 0.4758(5) 0.2419(4) 0.065(2) Uani 1 1 d . U . . .
C3_37 C 0.8335(8) 0.3412(5) 0.2145(5) 0.070(2) Uani 1 1 d . U . . .
C4_37 C 0.8838(7) 0.4276(5) 0.3048(4) 0.061(2) Uani 1 1 d . U . . .
C5_37 C 0.9280(6) 0.4538(5) 0.2917(4) 0.060(2) Uani 1 1 d . U . . .
H5_37 H 0.948925 0.479022 0.308741 0.072 Uiso 1 1 calc R U . . .
C6_37 C 0.9424(6) 0.4441(5) 0.2540(4) 0.060(2) Uani 1 1 d . U . . .
C7_37 C 0.9122(6) 0.4063(5) 0.2303(4) 0.062(2) Uani 1 1 d . U . . .
H7_37 H 0.919406 0.398921 0.204651 0.075 Uiso 1 1 calc R U . . .
C8_37 C 0.8717(7) 0.3792(5) 0.2439(4) 0.064(2) Uani 1 1 d . U . . .
C9_37 C 0.8577(7) 0.3892(5) 0.2796(4) 0.064(2) Uani 1 1 d . U . . .
H9_37 H 0.829693 0.369923 0.287899 0.076 Uiso 1 1 calc R U . . .
O1_38 O 0.8252(6) 0.6449(4) 0.2920(4) 0.095(2) Uani 1 1 d . U . . .
O2_38 O 0.7355(6) 0.6309(4) 0.2595(4) 0.091(2) Uani 1 1 d . U . . .
O3_38 O 0.7057(5) 0.5481(4) 0.1274(3) 0.082(2) Uani 1 1 d . U . . .
O4_38 O 0.7797(5) 0.5215(4) 0.1022(3) 0.079(2) Uani 1 1 d . U . . .
O5_38 O 0.9621(4) 0.5348(3) 0.1825(3) 0.0689(19) Uani 1 1 d . U . . .
O6_38 O 0.9728(4) 0.5684(3) 0.2441(3) 0.071(2) Uani 1 1 d . U . . .
C1_38 C 0.7882(9) 0.6271(6) 0.2632(5) 0.084(2) Uani 1 1 d . U . . .
C2_38 C 0.7581(8) 0.5420(6) 0.1305(5) 0.074(2) Uani 1 1 d . U . . .
C3_38 C 0.9429(7) 0.5557(5) 0.2116(5) 0.065(2) Uani 1 1 d . U . . .
C4_38 C 0.8127(7) 0.6026(5) 0.2297(5) 0.073(2) Uani 1 1 d . U . . .
C5_38 C 0.7776(7) 0.5865(5) 0.1954(4) 0.067(2) Uani 1 1 d . U . . .
H5_38 H 0.739100 0.592114 0.192284 0.081 Uiso 1 1 calc R U . . .
C6_38 C 0.7980(7) 0.5630(5) 0.1666(4) 0.068(2) Uani 1 1 d . U . . .
C7_38 C 0.8529(7) 0.5527(5) 0.1710(4) 0.064(2) Uani 1 1 d . U . . .
H7_38 H 0.866386 0.535123 0.150662 0.077 Uiso 1 1 calc R U . . .
C8_38 C 0.8874(7) 0.5686(5) 0.2056(4) 0.064(2) Uani 1 1 d . U . . .
C9_38 C 0.8694(7) 0.5929(5) 0.2362(5) 0.071(2) Uani 1 1 d . U . . .
H9_38 H 0.892880 0.602636 0.260101 0.085 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_32 1.913(14) . ?
Cu1 O1_31 1.925(13) . ?
Cu1 N2_1 1.970(9) . ?
Cu1 N1_1 1.980(9) . ?
Cu1 O1 2.191(11) . ?
Cu2 O2_31 1.943(12) . ?
Cu2 N1_2 1.969(9) . ?
Cu2 O2_32 1.974(13) . ?
Cu2 N2_2 1.973(8) . ?
Cu2 O2 2.218(11) . ?
Cu3 O1_33 1.941(12) . ?
Cu3 O3_31 1.959(13) . ?
Cu3 N2_3 1.964(7) . ?
Cu3 N1_3 1.980(7) . ?
Cu3 O3 2.236(12) . ?
Cu4 O4_31 1.919(13) . ?
Cu4 O2_33 1.989(13) . ?
Cu4 N2_4 1.985(8) . ?
Cu4 N1_4 2.002(8) . ?
Cu4 O4 2.201(10) . ?
Cu5 O5_31 1.929(13) . ?
Cu5 O1_34 1.945(14) . ?
Cu5 N1_5 1.970(8) . ?
Cu5 N2_5 1.991(7) . ?
Cu6 O2_34 1.934(13) . ?
Cu6 N1_6 1.947(9) . ?
Cu6 O6_31 1.948(12) . ?
Cu6 N2_6 1.999(8) . ?
Cu6 O6 2.221(11) . ?
Cu7 O3_34 1.967(14) . ?
Cu7 O6_32 1.981(12) . ?
Cu7 N2_7 1.978(7) . ?
Cu7 N1_7 1.986(7) . ?
Cu7 O7 2.203(12) . ?
Cu7 Cu8 3.050(4) . ?
Cu8 O5_32 1.918(12) . ?
Cu8 O4_34 1.939(13) . ?
Cu8 N1_8 1.967(7) . ?
Cu8 N2_8 1.990(6) . ?
Cu8 O8 2.214(11) . ?
Cu9 N1_9 1.949(8) . ?
Cu9 O6_33 1.950(13) . ?
Cu9 N2_9 1.964(9) . ?
Cu9 O3_32 2.006(13) . ?
Cu9 O9 2.236(16) . ?
Cu10 N2_10 1.930(9) . ?
Cu10 O4_32 1.939(14) . ?
Cu10 O5_33 1.988(13) . ?
Cu10 N1_10 2.052(10) . ?
Cu10 O10 2.214(10) . ?
O10 C12_22 1.87(2) 2_665 ?
Cu11 O6_34 1.913(15) . ?
Cu11 O3_33 1.954(13) . ?
Cu11 N1_11 1.993(9) . ?
Cu11 N2_11 2.060(10) . ?
Cu11 O11 2.332(16) . ?
Cu12 O5_34 1.921(15) . ?
Cu12 N2_12 1.964(9) . ?
Cu12 O4_33 1.969(12) . ?
Cu12 N1_12 1.969(7) . ?
Cu12 O12 2.219(11) . ?
Cu13 O1_35 1.939(11) . ?
Cu13 O1_36 1.978(11) . ?
Cu13 N2_13 2.013(8) . ?
Cu13 N1_13 2.039(7) . ?
Cu13 O13 2.228(9) . ?
Cu13 Cu14 3.023(3) . ?
Cu14 O2_35 1.920(10) . ?
Cu14 O2_36 1.932(12) . ?
Cu14 N2_14 1.961(7) . ?
Cu14 N1_14 1.984(8) . ?
Cu14 O14 2.219(11) . ?
Cu15 O3_36 1.949(11) . ?
Cu15 O1_37 1.956(10) . ?
Cu15 N2_15 1.969(6) . ?
Cu15 N1_15 2.011(7) . ?
Cu15 O15 2.239(9) . ?
Cu16 O2_37 1.952(10) . ?
Cu16 N2_16 1.965(6) . ?
Cu16 O4_36 1.978(10) . ?
Cu16 N1_16 1.992(6) . ?
Cu16 O16 2.199(9) . ?
Cu17 N1_17 1.926(9) . ?
Cu17 N2_17 1.938(10) . ?
Cu17 O5_36 1.956(13) . ?
Cu17 O1_38 1.972(13) . ?
Cu17 O17 2.216(11) . ?
Cu18 O2_38 1.908(13) . ?
Cu18 N2_18 1.926(10) . ?
Cu18 O6_36 1.978(13) . ?
Cu18 N1_18 2.022(9) . ?
Cu18 O18 2.212(11) . ?
Cu19 O3_38 1.920(11) . ?
Cu19 O6_35 1.939(12) . ?
Cu19 N1_19 2.000(6) . ?
Cu19 N2_19 2.002(6) . ?
Cu19 O19 2.209(9) . ?
Cu19 Cu20 3.050(3) . ?
Cu20 O4_38 1.931(12) . ?
Cu20 O5_35 1.951(11) . ?
Cu20 N1_20 1.974(7) . ?
Cu20 N2_20 2.023(7) . ?
Cu20 O20 2.233(11) . ?
Cu21 O6_37 1.931(11) . ?
Cu21 N1_21 1.945(7) . ?
Cu21 O3_35 1.952(11) . ?
Cu21 N2_21 1.972(6) . ?
Cu21 O21 2.204(10) . ?
Cu22 O5_37 1.930(11) . ?
Cu22 O4_35 1.951(11) . ?
Cu22 N2_22 1.957(7) . ?
Cu22 N1_22 1.974(8) . ?
Cu22 O3_26 2.291(11) . ?
Cu23 O3_37 1.942(11) . ?
Cu23 O6_38 1.945(10) . ?
Cu23 N2_23 1.980(7) . ?
Cu23 N1_23 2.008(7) . ?
Cu23 O23 2.210(9) . ?
Cu24 N2_24 1.947(6) . ?
Cu24 O5_38 1.958(10) . ?
Cu24 N1_24 1.971(6) . ?
Cu24 O4_37 1.973(9) . ?
Cu24 O24 2.216(10) . ?
N1_1 C1_1 1.3418 . ?
N1_1 C5_1 1.3480 . ?
N2_1 C10_1 1.3459 . ?
N2_1 C6_1 1.3495 . ?
O1_1 C3_1 1.3508 . ?
O1_1 C11_1 1.423(2) . ?
O2_1 C8_1 1.3488 . ?
O2_1 C12_1 1.423(2) . ?
C1_1 C2_1 1.3771 . ?
C1_1 H1_1 0.9301 . ?
C2_1 C3_1 1.3859 . ?
C2_1 H2_1 0.9298 . ?
C3_1 C4_1 1.3927 . ?
C4_1 C5_1 1.3952 . ?
C4_1 H4_1 0.9301 . ?
C5_1 C6_1 1.5006 . ?
C6_1 C7_1 1.3884 . ?
C7_1 C8_1 1.4023 . ?
C7_1 H7_1 0.9302 . ?
C8_1 C9_1 1.3846 . ?
C9_1 C10_1 1.3727 . ?
C9_1 H9_1 0.9295 . ?
C10_1 H10_1 0.9300 . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
N1_2 C1_2 1.3417 . ?
N1_2 C5_2 1.3480 . ?
N2_2 C10_2 1.3460 . ?
N2_2 C6_2 1.3495 . ?
O1_2 C3_2 1.3508 . ?
O1_2 C11_2 1.422(2) . ?
O2_2 C8_2 1.3488 . ?
O2_2 C12_2 1.422(2) . ?
C1_2 C2_2 1.3770 . ?
C1_2 H1_2 0.9301 . ?
C2_2 C3_2 1.3860 . ?
C2_2 H2_2 0.9298 . ?
C3_2 C4_2 1.3927 . ?
C4_2 C5_2 1.3951 . ?
C4_2 H4_2 0.9301 . ?
C5_2 C6_2 1.5006 . ?
C6_2 C7_2 1.3885 . ?
C7_2 C8_2 1.4023 . ?
C7_2 H7_2 0.9303 . ?
C8_2 C9_2 1.3846 . ?
C9_2 C10_2 1.3726 . ?
C9_2 H9_2 0.9295 . ?
C10_2 H10_2 0.9300 . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C12_2 C5_11 1.86(9) 1_455 ?
C12_2 C4_11 2.01(10) 1_455 ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
N1_3 C1_3 1.3417 . ?
N1_3 C5_3 1.3480 . ?
N2_3 C10_3 1.3460 . ?
N2_3 C6_3 1.3496 . ?
O1_3 C3_3 1.3508 . ?
O1_3 C11_3 1.423(2) . ?
O2_3 C8_3 1.3488 . ?
O2_3 C12_3 1.421(2) . ?
C1_3 C2_3 1.3771 . ?
C1_3 H1_3 0.9301 . ?
C2_3 C3_3 1.3860 . ?
C2_3 H2_3 0.9298 . ?
C3_3 C4_3 1.3927 . ?
C4_3 C5_3 1.3952 . ?
C4_3 H4_3 0.9300 . ?
C5_3 C6_3 1.5005 . ?
C6_3 C7_3 1.3884 . ?
C7_3 C8_3 1.4023 . ?
C7_3 H7_3 0.9302 . ?
C8_3 C9_3 1.3846 . ?
C9_3 C10_3 1.3726 . ?
C9_3 H9_3 0.9295 . ?
C10_3 H10_3 0.9300 . ?
C11_3 H11A_3 0.9800 . ?
C11_3 H11B_3 0.9800 . ?
C11_3 H11C_3 0.9800 . ?
C12_3 H12A_3 0.9800 . ?
C12_3 H12B_3 0.9800 . ?
C12_3 H12C_3 0.9800 . ?
N1_4 C1_4 1.3417 . ?
N1_4 C5_4 1.3480 . ?
N2_4 C10_4 1.3459 . ?
N2_4 C6_4 1.3496 . ?
O1_4 C3_4 1.3509 . ?
O1_4 C11_4 1.421(2) . ?
O2_4 C8_4 1.3488 . ?
O2_4 C12_4 1.422(2) . ?
C1_4 C2_4 1.3770 . ?
C1_4 H1_4 0.9302 . ?
C2_4 C3_4 1.3859 . ?
C2_4 H2_4 0.9298 . ?
C3_4 C4_4 1.3927 . ?
C4_4 C5_4 1.3952 . ?
C4_4 H4_4 0.9301 . ?
C5_4 C6_4 1.5005 . ?
C6_4 C7_4 1.3885 . ?
C7_4 C8_4 1.4023 . ?
C7_4 H7_4 0.9302 . ?
C8_4 C9_4 1.3846 . ?
C9_4 C10_4 1.3727 . ?
C9_4 H9_4 0.9295 . ?
C10_4 H10_4 0.9301 . ?
C11_4 H11A_4 0.9800 . ?
C11_4 H11B_4 0.9800 . ?
C11_4 H11C_4 0.9800 . ?
C12_4 H12A_4 0.9800 . ?
C12_4 H12B_4 0.9800 . ?
C12_4 H12C_4 0.9800 . ?
N1_5 C1_5 1.3417 . ?
N1_5 C5_5 1.3480 . ?
N2_5 C10_5 1.3459 . ?
N2_5 C6_5 1.3495 . ?
O1_5 C3_5 1.3508 . ?
O1_5 C11_5 1.422(2) . ?
O2_5 C8_5 1.3488 . ?
O2_5 C12_5 1.421(2) . ?
C1_5 C2_5 1.3771 . ?
C1_5 H1_5 0.9301 . ?
C2_5 C3_5 1.3859 . ?
C2_5 H2_5 0.9298 . ?
C3_5 C4_5 1.3927 . ?
C4_5 C5_5 1.3952 . ?
C4_5 H4_5 0.9301 . ?
C5_5 C6_5 1.5006 . ?
C6_5 C7_5 1.3884 . ?
C7_5 C8_5 1.4023 . ?
C7_5 H7_5 0.9302 . ?
C8_5 C9_5 1.3846 . ?
C9_5 C10_5 1.3727 . ?
C9_5 H9_5 0.9295 . ?
C10_5 H10_5 0.9300 . ?
C11_5 H11A_5 0.9800 . ?
C11_5 H11B_5 0.9800 . ?
C11_5 H11C_5 0.9800 . ?
C12_5 H12A_5 0.9800 . ?
C12_5 H12B_5 0.9800 . ?
C12_5 H12C_5 0.9800 . ?
N1_6 C1_6 1.3417 . ?
N1_6 C5_6 1.3479 . ?
N2_6 C10_6 1.3459 . ?
N2_6 C6_6 1.3495 . ?
O1_6 C3_6 1.3508 . ?
O1_6 C11_6 1.423(2) . ?
O2_6 C8_6 1.3488 . ?
O2_6 C12_6 1.421(2) . ?
C1_6 C2_6 1.3771 . ?
C1_6 H1_6 0.9301 . ?
C2_6 C3_6 1.3860 . ?
C2_6 H2_6 0.9298 . ?
C3_6 C4_6 1.3927 . ?
C4_6 C5_6 1.3952 . ?
C4_6 H4_6 0.9301 . ?
C5_6 C6_6 1.5005 . ?
C6_6 C7_6 1.3885 . ?
C7_6 C8_6 1.4023 . ?
C7_6 H7_6 0.9303 . ?
C8_6 C9_6 1.3846 . ?
C9_6 C10_6 1.3727 . ?
C9_6 H9_6 0.9295 . ?
C10_6 H10_6 0.9300 . ?
C11_6 H11A_6 0.9800 . ?
C11_6 H11B_6 0.9800 . ?
C11_6 H11C_6 0.9800 . ?
C12_6 H12A_6 0.9800 . ?
C12_6 H12B_6 0.9800 . ?
C12_6 H12C_6 0.9800 . ?
N1_7 C1_7 1.3417 . ?
N1_7 C5_7 1.3480 . ?
N2_7 C10_7 1.3460 . ?
N2_7 C6_7 1.3494 . ?
O1_7 C3_7 1.3509 . ?
O1_7 C11_7 1.421(2) . ?
O2_7 C8_7 1.3488 . ?
O2_7 C12_7 1.423(2) . ?
C1_7 C2_7 1.3771 . ?
C1_7 H1_7 0.9301 . ?
C2_7 C3_7 1.3859 . ?
C2_7 H2_7 0.9298 . ?
C3_7 C4_7 1.3927 . ?
C4_7 C5_7 1.3952 . ?
C4_7 H4_7 0.9301 . ?
C5_7 C6_7 1.5005 . ?
C6_7 C7_7 1.3885 . ?
C7_7 C8_7 1.4023 . ?
C7_7 H7_7 0.9303 . ?
C8_7 C9_7 1.3846 . ?
C9_7 C10_7 1.3727 . ?
C9_7 H9_7 0.9295 . ?
C10_7 H10_7 0.9300 . ?
C11_7 H11A_7 0.9800 . ?
C11_7 H11B_7 0.9800 . ?
C11_7 H11C_7 0.9800 . ?
C12_7 H12A_7 0.9800 . ?
C12_7 H12B_7 0.9800 . ?
C12_7 H12C_7 0.9800 . ?
N1_8 C1_8 1.3417 . ?
N1_8 C5_8 1.3479 . ?
N2_8 C10_8 1.3459 . ?
N2_8 C6_8 1.3495 . ?
O1_8 C3_8 1.3509 . ?
O1_8 C11_8 1.421(2) . ?
O2_8 C8_8 1.3488 . ?
O2_8 C12_8 1.419(2) . ?
C1_8 C2_8 1.3770 . ?
C1_8 H1_8 0.9301 . ?
C2_8 C3_8 1.3859 . ?
C2_8 H2_8 0.9298 . ?
C3_8 C4_8 1.3927 . ?
C4_8 C5_8 1.3952 . ?
C4_8 H4_8 0.9301 . ?
C5_8 C6_8 1.5005 . ?
C6_8 C7_8 1.3885 . ?
C7_8 C8_8 1.4023 . ?
C7_8 H7_8 0.9302 . ?
C8_8 C9_8 1.3846 . ?
C9_8 C10_8 1.3726 . ?
C9_8 H9_8 0.9295 . ?
C10_8 H10_8 0.9300 . ?
C11_8 H11A_8 0.9800 . ?
C11_8 H11B_8 0.9800 . ?
C11_8 H11C_8 0.9800 . ?
C12_8 H12A_8 0.9800 . ?
C12_8 H12B_8 0.9800 . ?
C12_8 H12C_8 0.9800 . ?
N1_9 C1_9 1.3417 . ?
N1_9 C5_9 1.3480 . ?
N2_9 C10_9 1.3460 . ?
N2_9 C6_9 1.3495 . ?
O1_9 C3_9 1.3509 . ?
O1_9 C11_9 1.422(2) . ?
O2_9 C8_9 1.3488 . ?
O2_9 C12_9 1.422(2) . ?
C1_9 C2_9 1.3770 . ?
C1_9 H1_9 0.9301 . ?
C2_9 C3_9 1.3860 . ?
C2_9 C11_24 1.917(14) 1_455 ?
C2_9 H2_9 0.9298 . ?
C3_9 C4_9 1.3927 . ?
C4_9 C5_9 1.3952 . ?
C4_9 H4_9 0.9300 . ?
C5_9 C6_9 1.5005 . ?
C6_9 C7_9 1.3884 . ?
C7_9 C8_9 1.4023 . ?
C7_9 H7_9 0.9302 . ?
C8_9 C9_9 1.3846 . ?
C9_9 C10_9 1.3727 . ?
C9_9 H9_9 0.9295 . ?
C10_9 H10_9 0.9300 . ?
C11_9 H11A_9 0.9800 . ?
C11_9 H11B_9 0.9800 . ?
C11_9 H11C_9 0.9800 . ?
C12_9 H12A_9 0.9800 . ?
C12_9 H12B_9 0.9800 . ?
C12_9 H12C_9 0.9800 . ?
N1_10 C1_10 1.3417 . ?
N1_10 C5_10 1.3480 . ?
N2_10 C10_10 1.3460 . ?
N2_10 C6_10 1.3495 . ?
O1_10 C3_10 1.3509 . ?
O1_10 C11_10 1.422(2) . ?
O2_10 C8_10 1.3488 . ?
O2_10 C12_10 1.422(2) . ?
C1_10 C2_10 1.3771 . ?
C1_10 H1_10 0.9301 . ?
C2_10 C3_10 1.3860 . ?
C2_10 H2_10 0.9297 . ?
C3_10 C4_10 1.3926 . ?
C4_10 C5_10 1.3952 . ?
C4_10 H4_10 0.9301 . ?
C5_10 C6_10 1.5005 . ?
C6_10 C7_10 1.3885 . ?
C7_10 C8_10 1.4023 . ?
C7_10 H7_10 0.9302 . ?
C8_10 C9_10 1.3846 . ?
C9_10 C10_10 1.3727 . ?
C9_10 H9_10 0.9295 . ?
C10_10 H10_10 0.9300 . ?
C11_10 H11A_10 0.9800 . ?
C11_10 H11B_10 0.9800 . ?
C11_10 H11C_10 0.9800 . ?
C12_10 H12A_10 0.9800 . ?
C12_10 H12B_10 0.9800 . ?
C12_10 H12C_10 0.9800 . ?
N1_11 C1_11 1.3417 . ?
N1_11 C5_11 1.3479 . ?
N2_11 C10_11 1.3460 . ?
N2_11 C6_11 1.3496 . ?
O1_11 C3_11 1.3509 . ?
O1_11 C11_11 1.423(2) . ?
O2_11 C8_11 1.3488 . ?
O2_11 C12_11 1.422(2) . ?
C1_11 C2_11 1.3770 . ?
C1_11 H1_11 0.9301 . ?
C2_11 C3_11 1.3859 . ?
C2_11 H2_11 0.9299 . ?
C3_11 C4_11 1.3927 . ?
C4_11 C5_11 1.3952 . ?
C4_11 H4_11 0.9301 . ?
C5_11 C6_11 1.5005 . ?
C6_11 C7_11 1.3884 . ?
C7_11 C8_11 1.4023 . ?
C7_11 H7_11 0.9302 . ?
C8_11 C9_11 1.3846 . ?
C9_11 C10_11 1.3727 . ?
C9_11 H9_11 0.9295 . ?
C10_11 H10_11 0.9300 . ?
C11_11 H11A_11 0.9800 . ?
C11_11 H11B_11 0.9800 . ?
C11_11 H11C_11 0.9800 . ?
C12_11 H12A_11 0.9800 . ?
C12_11 H12B_11 0.9800 . ?
C12_11 H12C_11 0.9800 . ?
N1_12 C1_12 1.3417 . ?
N1_12 C5_12 1.3479 . ?
N2_12 C10_12 1.3459 . ?
N2_12 C6_12 1.3495 . ?
O1_12 C3_12 1.3508 . ?
O1_12 C11_12 1.422(2) . ?
O2_12 C8_12 1.3488 . ?
O2_12 C12_12 1.422(2) . ?
C1_12 C2_12 1.3770 . ?
C1_12 H1_12 0.9301 . ?
C2_12 C3_12 1.3860 . ?
C2_12 H2_12 0.9298 . ?
C3_12 C4_12 1.3927 . ?
C4_12 C5_12 1.3952 . ?
C4_12 H4_12 0.9301 . ?
C5_12 C6_12 1.5005 . ?
C6_12 C7_12 1.3885 . ?
C7_12 C8_12 1.4024 . ?
C7_12 H7_12 0.9302 . ?
C8_12 C9_12 1.3846 . ?
C9_12 C10_12 1.3727 . ?
C9_12 H9_12 0.9295 . ?
C10_12 H10_12 0.9300 . ?
C11_12 H11A_12 0.9800 . ?
C11_12 H11B_12 0.9800 . ?
C11_12 H11C_12 0.9800 . ?
C12_12 H12A_12 0.9800 . ?
C12_12 H12B_12 0.9800 . ?
C12_12 H12C_12 0.9800 . ?
N1_13 C1_13 1.3417 . ?
N1_13 C5_13 1.3479 . ?
N2_13 C10_13 1.3460 . ?
N2_13 C6_13 1.3495 . ?
O1_13 C3_13 1.3509 . ?
O1_13 C11_13 1.422(2) . ?
O2_13 C8_13 1.3488 . ?
O2_13 C12_13 1.421(2) . ?
C1_13 C2_13 1.3771 . ?
C1_13 H1_13 0.9301 . ?
C2_13 C3_13 1.3859 . ?
C2_13 H2_13 0.9298 . ?
C3_13 C4_13 1.3927 . ?
C4_13 C5_13 1.3952 . ?
C4_13 H4_13 0.9301 . ?
C5_13 C6_13 1.5006 . ?
C6_13 C7_13 1.3884 . ?
C7_13 C8_13 1.4023 . ?
C7_13 H7_13 0.9302 . ?
C8_13 C9_13 1.3846 . ?
C9_13 C10_13 1.3727 . ?
C9_13 H9_13 0.9295 . ?
C10_13 H10_13 0.9300 . ?
C11_13 H11A_13 0.9800 . ?
C11_13 H11B_13 0.9800 . ?
C11_13 H11C_13 0.9800 . ?
C12_13 C12_16 1.938(11) 2_666 ?
C12_13 H12A_13 0.9800 . ?
C12_13 H12B_13 0.9800 . ?
C12_13 H12C_13 0.9800 . ?
N1_14 C1_14 1.3417 . ?
N1_14 C5_14 1.3479 . ?
N2_14 C10_14 1.3459 . ?
N2_14 C6_14 1.3496 . ?
O1_14 C3_14 1.3509 . ?
O1_14 C11_14 1.422(2) . ?
O2_14 C8_14 1.3488 . ?
O2_14 C12_14 1.423(2) . ?
C1_14 C2_14 1.3770 . ?
C1_14 H1_14 0.9301 . ?
C2_14 C3_14 1.3860 . ?
C2_14 H2_14 0.9298 . ?
C3_14 C4_14 1.3927 . ?
C4_14 C5_14 1.3952 . ?
C4_14 H4_14 0.9300 . ?
C5_14 C6_14 1.5005 . ?
C6_14 C7_14 1.3885 . ?
C7_14 C8_14 1.4023 . ?
C7_14 H7_14 0.9303 . ?
C8_14 C9_14 1.3846 . ?
C9_14 C10_14 1.3727 . ?
C9_14 H9_14 0.9295 . ?
C10_14 H10_14 0.9300 . ?
C11_14 H11A_14 0.9800 . ?
C11_14 H11B_14 0.9800 . ?
C11_14 H11C_14 0.9800 . ?
C12_14 H12A_14 0.9800 . ?
C12_14 H12B_14 0.9800 . ?
C12_14 H12C_14 0.9800 . ?
N1_15 C1_15 1.3417 . ?
N1_15 C5_15 1.3480 . ?
N2_15 C10_15 1.3460 . ?
N2_15 C6_15 1.3495 . ?
O1_15 C3_15 1.3509 . ?
O1_15 C11_15 1.422(2) . ?
O2_15 C8_15 1.3487 . ?
O2_15 C12_15 1.423(2) . ?
C1_15 C2_15 1.3771 . ?
C1_15 H1_15 0.9301 . ?
C2_15 C3_15 1.3859 . ?
C2_15 H2_15 0.9298 . ?
C3_15 C4_15 1.3927 . ?
C4_15 C5_15 1.3952 . ?
C4_15 H4_15 0.9301 . ?
C5_15 C6_15 1.5005 . ?
C6_15 C7_15 1.3885 . ?
C7_15 C8_15 1.4023 . ?
C7_15 H7_15 0.9303 . ?
C8_15 C9_15 1.3846 . ?
C9_15 C10_15 1.3727 . ?
C9_15 H9_15 0.9295 . ?
C10_15 H10_15 0.9300 . ?
C11_15 H11A_15 0.9800 . ?
C11_15 H11B_15 0.9800 . ?
C11_15 H11C_15 0.9800 . ?
C12_15 H12A_15 0.9800 . ?
C12_15 H12B_15 0.9800 . ?
C12_15 H12C_15 0.9800 . ?
N1_16 C1_16 1.3417 . ?
N1_16 C5_16 1.3480 . ?
N2_16 C10_16 1.3460 . ?
N2_16 C6_16 1.3495 . ?
O1_16 C3_16 1.3508 . ?
O1_16 C11_16 1.422(2) . ?
O2_16 C8_16 1.3487 . ?
O2_16 C12_16 1.422(2) . ?
C1_16 C2_16 1.3771 . ?
C1_16 H1_16 0.9301 . ?
C2_16 C3_16 1.3859 . ?
C2_16 H2_16 0.9298 . ?
C3_16 C4_16 1.3927 . ?
C4_16 C5_16 1.3952 . ?
C4_16 H4_16 0.9301 . ?
C5_16 C6_16 1.5005 . ?
C6_16 C7_16 1.3885 . ?
C7_16 C8_16 1.4023 . ?
C7_16 H7_16 0.9302 . ?
C8_16 C9_16 1.3846 . ?
C9_16 C10_16 1.3727 . ?
C9_16 H9_16 0.9295 . ?
C10_16 H10_16 0.9299 . ?
C11_16 H11A_16 0.9800 . ?
C11_16 H11B_16 0.9800 . ?
C11_16 H11C_16 0.9800 . ?
C12_16 H12A_16 0.9800 . ?
C12_16 H12B_16 0.9800 . ?
C12_16 H12C_16 0.9800 . ?
N1_17 C1_17 1.3417 . ?
N1_17 C5_17 1.3480 . ?
N2_17 C10_17 1.3459 . ?
N2_17 C6_17 1.3495 . ?
O1_17 C3_17 1.3508 . ?
O1_17 C11_17 1.422(2) . ?
O2_17 C8_17 1.3488 . ?
O2_17 C12_17 1.422(2) . ?
C1_17 C2_17 1.3770 . ?
C1_17 H1_17 0.9301 . ?
C2_17 C3_17 1.3859 . ?
C2_17 H2_17 0.9298 . ?
C3_17 C4_17 1.3927 . ?
C4_17 C5_17 1.3952 . ?
C4_17 H4_17 0.9301 . ?
C5_17 C6_17 1.5005 . ?
C6_17 C7_17 1.3884 . ?
C7_17 C8_17 1.4023 . ?
C7_17 H7_17 0.9303 . ?
C8_17 C9_17 1.3846 . ?
C9_17 C10_17 1.3726 . ?
C9_17 H9_17 0.9295 . ?
C10_17 H10_17 0.9300 . ?
C11_17 H11A_17 0.9800 . ?
C11_17 H11B_17 0.9800 . ?
C11_17 H11C_17 0.9800 . ?
C12_17 H12A_17 0.9800 . ?
C12_17 H12B_17 0.9800 . ?
C12_17 H12C_17 0.9800 . ?
N1_18 C1_18 1.3417 . ?
N1_18 C5_18 1.3479 . ?
N2_18 C10_18 1.3459 . ?
N2_18 C6_18 1.3495 . ?
O1_18 C3_18 1.3508 . ?
O1_18 C11_18 1.423(2) . ?
O2_18 C8_18 1.3487 . ?
O2_18 C12_18 1.423(2) . ?
C1_18 C2_18 1.3771 . ?
C1_18 H1_18 0.9301 . ?
C2_18 C3_18 1.3860 . ?
C2_18 H2_18 0.9298 . ?
C3_18 C4_18 1.3927 . ?
C4_18 C5_18 1.3952 . ?
C4_18 H4_18 0.9301 . ?
C5_18 C6_18 1.5005 . ?
C6_18 C7_18 1.3885 . ?
C7_18 C8_18 1.4023 . ?
C7_18 H7_18 0.9302 . ?
C8_18 C9_18 1.3846 . ?
C9_18 C10_18 1.3727 . ?
C9_18 H9_18 0.9295 . ?
C10_18 H10_18 0.9300 . ?
C11_18 H11A_18 0.9800 . ?
C11_18 H11B_18 0.9800 . ?
C11_18 H11C_18 0.9800 . ?
C12_18 H12A_18 0.9800 . ?
C12_18 H12B_18 0.9800 . ?
C12_18 H12C_18 0.9800 . ?
N1_19 C1_19 1.3417 . ?
N1_19 C5_19 1.3480 . ?
N2_19 C10_19 1.3460 . ?
N2_19 C6_19 1.3495 . ?
O1_19 C3_19 1.3508 . ?
O1_19 C11_19 1.420(2) . ?
O2_19 C8_19 1.3488 . ?
O2_19 C12_19 1.422(2) . ?
C1_19 C2_19 1.3770 . ?
C1_19 H1_19 0.9302 . ?
C2_19 C3_19 1.3860 . ?
C2_19 H2_19 0.9298 . ?
C3_19 C4_19 1.3927 . ?
C4_19 C5_19 1.3952 . ?
C4_19 H4_19 0.9301 . ?
C5_19 C6_19 1.5005 . ?
C6_19 C7_19 1.3884 . ?
C7_19 C8_19 1.4023 . ?
C7_19 H7_19 0.9302 . ?
C8_19 C9_19 1.3846 . ?
C9_19 C10_19 1.3726 . ?
C9_19 H9_19 0.9295 . ?
C10_19 H10_19 0.9300 . ?
C11_19 H11A_19 0.9800 . ?
C11_19 H11B_19 0.9800 . ?
C11_19 H11C_19 0.9800 . ?
C12_19 H12A_19 0.9800 . ?
C12_19 H12B_19 0.9800 . ?
C12_19 H12C_19 0.9800 . ?
N1_20 C1_20 1.3417 . ?
N1_20 C5_20 1.3479 . ?
N2_20 C10_20 1.3459 . ?
N2_20 C6_20 1.3495 . ?
O1_20 C3_20 1.3508 . ?
O1_20 C11_20 1.422(2) . ?
O2_20 C8_20 1.3487 . ?
O2_20 C12_20 1.422(2) . ?
C1_20 C2_20 1.3770 . ?
C1_20 H1_20 0.9302 . ?
C2_20 C3_20 1.3860 . ?
C2_20 H2_20 0.9298 . ?
C3_20 C4_20 1.3927 . ?
C4_20 C5_20 1.3953 . ?
C4_20 H4_20 0.9300 . ?
C5_20 C6_20 1.5005 . ?
C6_20 C7_20 1.3885 . ?
C7_20 C8_20 1.4024 . ?
C7_20 H7_20 0.9302 . ?
C8_20 C9_20 1.3846 . ?
C9_20 C10_20 1.3727 . ?
C9_20 H9_20 0.9295 . ?
C10_20 H10_20 0.9300 . ?
C11_20 H11A_20 0.9800 . ?
C11_20 H11B_20 0.9800 . ?
C11_20 H11C_20 0.9800 . ?
C12_20 H12A_20 0.9800 . ?
C12_20 H12B_20 0.9800 . ?
C12_20 H12C_20 0.9800 . ?
N1_21 C1_21 1.3417 . ?
N1_21 C5_21 1.3479 . ?
N2_21 C10_21 1.3459 . ?
N2_21 C6_21 1.3495 . ?
O1_21 C3_21 1.3509 . ?
O1_21 C11_21 1.422(2) . ?
O2_21 C8_21 1.3488 . ?
O2_21 C12_21 1.422(2) . ?
C1_21 C2_21 1.3770 . ?
C1_21 H1_21 0.9301 . ?
C2_21 C3_21 1.3860 . ?
C2_21 H2_21 0.9298 . ?
C3_21 C4_21 1.3927 . ?
C4_21 C5_21 1.3953 . ?
C4_21 H4_21 0.9301 . ?
C5_21 C6_21 1.5005 . ?
C6_21 C7_21 1.3885 . ?
C7_21 C8_21 1.4023 . ?
C7_21 H7_21 0.9303 . ?
C8_21 C9_21 1.3846 . ?
C9_21 C10_21 1.3726 . ?
C9_21 H9_21 0.9295 . ?
C10_21 H10_21 0.9300 . ?
C11_21 H11A_21 0.9800 . ?
C11_21 H11B_21 0.9800 . ?
C11_21 H11C_21 0.9800 . ?
C12_21 H12A_21 0.9800 . ?
C12_21 H12B_21 0.9800 . ?
C12_21 H12C_21 0.9800 . ?
N1_22 C1_22 1.3418 . ?
N1_22 C5_22 1.3479 . ?
N2_22 C10_22 1.3459 . ?
N2_22 C6_22 1.3495 . ?
O1_22 C3_22 1.3509 . ?
O1_22 C11_22 1.422(2) . ?
O2_22 C8_22 1.3488 . ?
O2_22 C12_22 1.423(2) . ?
C1_22 C2_22 1.3770 . ?
C1_22 H1_22 0.9301 . ?
C2_22 C3_22 1.3860 . ?
C2_22 H2_22 0.9298 . ?
C3_22 C4_22 1.3927 . ?
C4_22 C5_22 1.3952 . ?
C4_22 H4_22 0.9301 . ?
C5_22 C6_22 1.5005 . ?
C6_22 C7_22 1.3885 . ?
C7_22 C8_22 1.4023 . ?
C7_22 H7_22 0.9302 . ?
C8_22 C9_22 1.3846 . ?
C9_22 C10_22 1.3726 . ?
C9_22 H9_22 0.9296 . ?
C10_22 H10_22 0.9300 . ?
C11_22 H11A_22 0.9800 . ?
C11_22 H11B_22 0.9800 . ?
C11_22 H11C_22 0.9800 . ?
C12_22 H12A_22 0.9800 . ?
C12_22 H12B_22 0.9800 . ?
C12_22 H12C_22 0.9800 . ?
N1_23 C1_23 1.3417 . ?
N1_23 C5_23 1.3479 . ?
N2_23 C10_23 1.3460 . ?
N2_23 C6_23 1.3495 . ?
O1_23 C3_23 1.3508 . ?
O1_23 C11_23 1.421(2) . ?
O2_23 C8_23 1.3488 . ?
O2_23 C12_23 1.423(2) . ?
C1_23 C2_23 1.3770 . ?
C1_23 H1_23 0.9302 . ?
C2_23 C3_23 1.3859 . ?
C2_23 H2_23 0.9298 . ?
C3_23 C4_23 1.3927 . ?
C4_23 C5_23 1.3952 . ?
C4_23 H4_23 0.9301 . ?
C5_23 C6_23 1.5006 . ?
C6_23 C7_23 1.3884 . ?
C7_23 C8_23 1.4024 . ?
C7_23 H7_23 0.9302 . ?
C8_23 C9_23 1.3846 . ?
C9_23 C10_23 1.3727 . ?
C9_23 H9_23 0.9295 . ?
C10_23 H10_23 0.9300 . ?
C11_23 H11A_23 0.9800 . ?
C11_23 H11B_23 0.9800 . ?
C11_23 H11C_23 0.9800 . ?
C12_23 H12A_23 0.9800 . ?
C12_23 H12B_23 0.9800 . ?
C12_23 H12C_23 0.9800 . ?
N1_24 C1_24 1.3418 . ?
N1_24 C5_24 1.3479 . ?
N2_24 C10_24 1.3460 . ?
N2_24 C6_24 1.3496 . ?
O1_24 C3_24 1.3509 . ?
O1_24 C11_24 1.421(2) . ?
O2_24 C8_24 1.3487 . ?
O2_24 C12_24 1.422(2) . ?
C1_24 C2_24 1.3771 . ?
C1_24 H1_24 0.9301 . ?
C2_24 C3_24 1.3859 . ?
C2_24 H2_24 0.9297 . ?
C3_24 C4_24 1.3926 . ?
C4_24 C5_24 1.3952 . ?
C4_24 H4_24 0.9301 . ?
C5_24 C6_24 1.5005 . ?
C6_24 C7_24 1.3884 . ?
C7_24 C8_24 1.4023 . ?
C7_24 H7_24 0.9302 . ?
C8_24 C9_24 1.3846 . ?
C9_24 C10_24 1.3727 . ?
C9_24 H9_24 0.9295 . ?
C10_24 H10_24 0.9299 . ?
C11_24 H11A_24 0.9800 . ?
C11_24 H11B_24 0.9800 . ?
C11_24 H11C_24 0.9800 . ?
C12_24 H12A_24 0.9800 . ?
C12_24 H12B_24 0.9800 . ?
C12_24 H12C_24 0.9800 . ?
Cl1_25 O4_25 1.4424 . ?
Cl1_25 O1_25 1.4424 . ?
Cl1_25 O2_25 1.4424 . ?
Cl1_25 O3_25 1.4424 . ?
Cl1_26 O3_26 1.4423 . ?
Cl1_26 O2_26 1.4424 . ?
Cl1_26 O1_26 1.4424 . ?
Cl1_26 O4_26 1.4426 . ?
Cl1_27 O4_27 1.4424 . ?
Cl1_27 O3_27 1.4424 . ?
Cl1_27 O2_27 1.4424 . ?
Cl1_27 O1_27 1.4424 . ?
Cl1_28 O2_28 1.4424 . ?
Cl1_28 O4_28 1.4424 . ?
Cl1_28 O1_28 1.4424 . ?
Cl1_28 O3_28 1.4425 . ?
Cl1_29 O3_29 1.4424 . ?
Cl1_29 O4_29 1.4424 . ?
Cl1_29 O1_29 1.4425 . ?
Cl1_29 O2_29 1.4425 . ?
Cl1_30 O4_30 1.4424 . ?
Cl1_30 O1_30 1.4424 . ?
Cl1_30 O2_30 1.4424 . ?
Cl1_30 O3_30 1.4424 . ?
O1_31 C1_31 1.31(2) . ?
O2_31 C1_31 1.28(2) . ?
O3_31 C2_31 1.23(2) . ?
O4_31 C2_31 1.32(2) . ?
O5_31 C3_31 1.26(2) . ?
O6_31 C3_31 1.26(2) . ?
C1_31 C4_31 1.49(3) . ?
C2_31 C6_31 1.51(3) . ?
C3_31 C8_31 1.50(3) . ?
C4_31 C5_31 1.38(3) . ?
C4_31 C9_31 1.39(2) . ?
C5_31 C6_31 1.36(2) . ?
C5_31 H5_31 0.9500 . ?
C6_31 C7_31 1.38(2) . ?
C7_31 C8_31 1.38(3) . ?
C7_31 H7_31 0.9500 . ?
C8_31 C9_31 1.38(3) . ?
C9_31 H9_31 0.9500 . ?
O1_32 C1_32 1.28(2) . ?
O2_32 C1_32 1.24(2) . ?
O3_32 C2_32 1.28(2) . ?
O4_32 C2_32 1.21(2) . ?
O5_32 C3_32 1.16(2) . ?
O6_32 C3_32 1.30(2) . ?
C1_32 C4_32 1.47(3) . ?
C2_32 C6_32 1.55(3) . ?
C3_32 C8_32 1.53(3) . ?
C4_32 C9_32 1.39(2) . ?
C4_32 C5_32 1.39(3) . ?
C5_32 C6_32 1.40(3) . ?
C5_32 H5_32 0.9500 . ?
C6_32 C7_32 1.39(3) . ?
C7_32 C8_32 1.38(3) . ?
C7_32 H7_32 0.9500 . ?
C8_32 C9_32 1.45(3) . ?
C9_32 H9_32 0.9500 . ?
O1_33 C1_33 1.24(2) . ?
O2_33 C1_33 1.28(2) . ?
O3_33 C2_33 1.28(2) . ?
O4_33 C2_33 1.26(2) . ?
O5_33 C3_33 1.27(2) . ?
O6_33 C3_33 1.26(2) . ?
C1_33 C4_33 1.45(3) . ?
C2_33 C6_33 1.47(3) . ?
C3_33 C8_33 1.43(3) . ?
C4_33 C9_33 1.39(2) . ?
C4_33 C5_33 1.47(2) . ?
C5_33 C6_33 1.29(2) . ?
C5_33 H5_33 0.9500 . ?
C6_33 C7_33 1.40(3) . ?
C7_33 C8_33 1.48(2) . ?
C7_33 H7_33 0.9500 . ?
C8_33 C9_33 1.38(2) . ?
C9_33 H9_33 0.9500 . ?
O1_34 C1_34 1.25(2) . ?
O2_34 C1_34 1.25(2) . ?
O3_34 C2_34 1.28(2) . ?
O4_34 C2_34 1.27(2) . ?
O5_34 C3_34 1.28(2) . ?
O6_34 C3_34 1.27(2) . ?
C1_34 C4_34 1.48(3) . ?
C2_34 C6_34 1.45(3) . ?
C3_34 C8_34 1.49(3) . ?
C4_34 C5_34 1.30(2) . ?
C4_34 C9_34 1.42(3) . ?
C5_34 C6_34 1.44(3) . ?
C5_34 H5_34 0.9500 . ?
C6_34 C7_34 1.37(3) . ?
C7_34 C8_34 1.46(3) . ?
C7_34 H7_34 0.9500 . ?
C8_34 C9_34 1.32(3) . ?
C9_34 H9_34 0.9500 . ?
O1_35 C1_35 1.269(19) . ?
O2_35 C1_35 1.265(18) . ?
O3_35 C2_35 1.260(17) . ?
O4_35 C2_35 1.260(17) . ?
O5_35 C3_35 1.296(19) . ?
O6_35 C3_35 1.211(19) . ?
C1_35 C4_35 1.51(2) . ?
C2_35 C6_35 1.53(2) . ?
C3_35 C8_35 1.55(2) . ?
C4_35 C5_35 1.38(2) . ?
C4_35 C9_35 1.42(2) . ?
C5_35 C6_35 1.41(2) . ?
C5_35 H5_35 0.9500 . ?
C6_35 C7_35 1.37(2) . ?
C7_35 C8_35 1.42(2) . ?
C7_35 H7_35 0.9500 . ?
C8_35 C9_35 1.31(2) . ?
C9_35 H9_35 0.9500 . ?
O1_36 C1_36 1.305(19) . ?
O2_36 C1_36 1.215(19) . ?
O3_36 C2_36 1.238(18) . ?
O4_36 C2_36 1.238(17) . ?
O5_36 C3_36 1.24(2) . ?
O6_36 C3_36 1.27(2) . ?
C1_36 C4_36 1.51(2) . ?
C2_36 C6_36 1.53(2) . ?
C3_36 C8_36 1.42(3) . ?
C4_36 C9_36 1.35(2) . ?
C4_36 C5_36 1.39(2) . ?
C5_36 C6_36 1.34(2) . ?
C5_36 H5_36 0.9500 . ?
C6_36 C7_36 1.43(2) . ?
C7_36 C8_36 1.40(2) . ?
C7_36 H7_36 0.9500 . ?
C8_36 C9_36 1.44(2) . ?
C9_36 H9_36 0.9500 . ?
O1_37 C1_37 1.214(17) . ?
O2_37 C1_37 1.259(17) . ?
O3_37 C2_37 1.253(18) . ?
O4_37 C2_37 1.305(17) . ?
O5_37 C3_37 1.287(18) . ?
O6_37 C3_37 1.251(18) . ?
C1_37 C4_37 1.46(2) . ?
C2_37 C6_37 1.43(2) . ?
C3_37 C8_37 1.54(2) . ?
C4_37 C9_37 1.40(2) . ?
C4_37 C5_37 1.41(2) . ?
C5_37 C6_37 1.42(2) . ?
C5_37 H5_37 0.9500 . ?
C6_37 C7_37 1.39(2) . ?
C7_37 C8_37 1.39(2) . ?
C7_37 H7_37 0.9500 . ?
C8_37 C9_37 1.35(2) . ?
C9_37 H9_37 0.9500 . ?
O1_38 C1_38 1.26(2) . ?
O2_38 C1_38 1.24(2) . ?
O3_38 C2_38 1.267(19) . ?
O4_38 C2_38 1.290(19) . ?
O5_38 C3_38 1.290(18) . ?
O6_38 C3_38 1.270(17) . ?
C1_38 C4_38 1.52(3) . ?
C2_38 C6_38 1.49(2) . ?
C3_38 C8_38 1.46(2) . ?
C4_38 C5_38 1.38(2) . ?
C4_38 C9_38 1.43(2) . ?
C5_38 C6_38 1.34(2) . ?
C5_38 H5_38 0.9500 . ?
C6_38 C7_38 1.39(2) . ?
C7_38 C8_38 1.38(2) . ?
C7_38 H7_38 0.9500 . ?
C8_38 C9_38 1.37(2) . ?
C9_38 H9_38 0.9500 . ?

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_32 Cu1 O1_31 91.1(6) . . ?
O1_32 Cu1 N2_1 94.2(5) . . ?
O1_31 Cu1 N2_1 167.5(5) . . ?
O1_32 Cu1 N1_1 174.5(5) . . ?
O1_31 Cu1 N1_1 91.6(5) . . ?
N2_1 Cu1 N1_1 82.2(3) . . ?
O1_32 Cu1 O1 92.1(7) . . ?
O1_31 Cu1 O1 92.4(6) . . ?
N2_1 Cu1 O1 98.7(6) . . ?
N1_1 Cu1 O1 92.6(6) . . ?
O2_31 Cu2 N1_2 93.7(5) . . ?
O2_31 Cu2 O2_32 91.9(5) . . ?
N1_2 Cu2 O2_32 165.2(5) . . ?
O2_31 Cu2 N2_2 174.8(5) . . ?
N1_2 Cu2 N2_2 82.3(3) . . ?
O2_32 Cu2 N2_2 91.1(4) . . ?
O2_31 Cu2 O2 92.0(7) . . ?
N1_2 Cu2 O2 102.8(7) . . ?
O2_32 Cu2 O2 90.6(7) . . ?
N2_2 Cu2 O2 92.2(6) . . ?
O1_33 Cu3 O3_31 91.6(5) . . ?
O1_33 Cu3 N2_3 93.8(4) . . ?
O3_31 Cu3 N2_3 170.2(5) . . ?
O1_33 Cu3 N1_3 176.0(4) . . ?
O3_31 Cu3 N1_3 92.2(4) . . ?
N2_3 Cu3 N1_3 82.3(2) . . ?
O1_33 Cu3 O3 91.9(6) . . ?
O3_31 Cu3 O3 90.9(6) . . ?
N2_3 Cu3 O3 97.1(5) . . ?
N1_3 Cu3 O3 89.6(5) . . ?
O4_31 Cu4 O2_33 90.4(5) . . ?
O4_31 Cu4 N2_4 170.9(4) . . ?
O2_33 Cu4 N2_4 91.3(4) . . ?
O4_31 Cu4 N1_4 94.8(4) . . ?
O2_33 Cu4 N1_4 163.5(4) . . ?
N2_4 Cu4 N1_4 81.2(2) . . ?
O4_31 Cu4 O4 93.4(6) . . ?
O2_33 Cu4 O4 90.7(6) . . ?
N2_4 Cu4 O4 95.4(5) . . ?
N1_4 Cu4 O4 104.5(5) . . ?
O5_31 Cu5 O1_34 87.9(6) . . ?
O5_31 Cu5 N1_5 97.4(5) . . ?
O1_34 Cu5 N1_5 157.4(5) . . ?
O5_31 Cu5 N2_5 177.5(5) . . ?
O1_34 Cu5 N2_5 93.6(4) . . ?
N1_5 Cu5 N2_5 81.9(2) . . ?
O2_34 Cu6 N1_6 171.6(5) . . ?
O2_34 Cu6 O6_31 90.9(5) . . ?
N1_6 Cu6 O6_31 97.3(5) . . ?
O2_34 Cu6 N2_6 90.4(4) . . ?
N1_6 Cu6 N2_6 82.2(3) . . ?
O6_31 Cu6 N2_6 162.1(5) . . ?
O2_34 Cu6 O6 90.2(6) . . ?
N1_6 Cu6 O6 87.7(5) . . ?
O6_31 Cu6 O6 93.2(6) . . ?
N2_6 Cu6 O6 104.7(5) . . ?
O3_34 Cu7 O6_32 90.4(5) . . ?
O3_34 Cu7 N2_7 93.7(4) . . ?
O6_32 Cu7 N2_7 169.3(5) . . ?
O3_34 Cu7 N1_7 171.5(5) . . ?
O6_32 Cu7 N1_7 92.9(4) . . ?
N2_7 Cu7 N1_7 81.8(2) . . ?
O3_34 Cu7 O7 91.8(8) . . ?
O6_32 Cu7 O7 90.3(7) . . ?
N2_7 Cu7 O7 99.5(6) . . ?
N1_7 Cu7 O7 96.0(7) . . ?
O3_34 Cu7 Cu8 79.1(4) . . ?
O6_32 Cu7 Cu8 78.3(4) . . ?
N2_7 Cu7 Cu8 92.7(3) . . ?
N1_7 Cu7 Cu8 93.9(3) . . ?
O7 Cu7 Cu8 165.2(5) . . ?
O5_32 Cu8 O4_34 92.2(5) . . ?
O5_32 Cu8 N1_8 91.2(4) . . ?
O4_34 Cu8 N1_8 171.7(5) . . ?
O5_32 Cu8 N2_8 170.2(5) . . ?
O4_34 Cu8 N2_8 93.7(4) . . ?
N1_8 Cu8 N2_8 82.0(2) . . ?
O5_32 Cu8 O8 94.4(6) . . ?
O4_34 Cu8 O8 89.7(6) . . ?
N1_8 Cu8 O8 97.7(5) . . ?
N2_8 Cu8 O8 93.6(4) . . ?
O5_32 Cu8 Cu7 76.5(4) . . ?
O4_34 Cu8 Cu7 75.2(4) . . ?
N1_8 Cu8 Cu7 98.3(3) . . ?
N2_8 Cu8 Cu7 97.4(3) . . ?
O8 Cu8 Cu7 161.8(4) . . ?
N1_9 Cu9 O6_33 94.1(5) . . ?
N1_9 Cu9 N2_9 83.1(2) . . ?
O6_33 Cu9 N2_9 177.1(5) . . ?
N1_9 Cu9 O3_32 164.1(4) . . ?
O6_33 Cu9 O3_32 89.0(5) . . ?
N2_9 Cu9 O3_32 93.5(5) . . ?
N1_9 Cu9 O9 104.2(6) . . ?
O6_33 Cu9 O9 91.8(6) . . ?
N2_9 Cu9 O9 89.7(6) . . ?
O3_32 Cu9 O9 91.3(6) . . ?
N2_10 Cu10 O4_32 98.5(5) . . ?
N2_10 Cu10 O5_33 163.3(5) . . ?
O4_32 Cu10 O5_33 91.5(5) . . ?
N2_10 Cu10 N1_10 81.3(3) . . ?
O4_32 Cu10 N1_10 177.1(5) . . ?
O5_33 Cu10 N1_10 88.0(5) . . ?
N2_10 Cu10 O10 103.4(5) . . ?
O4_32 Cu10 O10 87.2(6) . . ?
O5_33 Cu10 O10 90.4(6) . . ?
N1_10 Cu10 O10 95.7(5) . . ?
C12_22 O10 Cu10 120.4(9) 2_665 . ?
O6_34 Cu11 O3_33 92.5(6) . . ?
O6_34 Cu11 N1_11 91.2(5) . . ?
O3_33 Cu11 N1_11 172.2(5) . . ?
O6_34 Cu11 N2_11 166.5(5) . . ?
O3_33 Cu11 N2_11 95.5(5) . . ?
N1_11 Cu11 N2_11 79.6(3) . . ?
O6_34 Cu11 O11 96.6(7) . . ?
O3_33 Cu11 O11 86.9(6) . . ?
N1_11 Cu11 O11 99.5(5) . . ?
N2_11 Cu11 O11 94.7(6) . . ?
O5_34 Cu12 N2_12 171.1(5) . . ?
O5_34 Cu12 O4_33 93.4(6) . . ?
N2_12 Cu12 O4_33 91.0(5) . . ?
O5_34 Cu12 N1_12 91.7(4) . . ?
N2_12 Cu12 N1_12 82.6(3) . . ?
O4_33 Cu12 N1_12 168.0(5) . . ?
O5_34 Cu12 O12 88.4(6) . . ?
N2_12 Cu12 O12 99.4(5) . . ?
O4_33 Cu12 O12 88.1(6) . . ?
N1_12 Cu12 O12 102.9(5) . . ?
O1_35 Cu13 O1_36 88.7(4) . . ?
O1_35 Cu13 N2_13 170.9(4) . . ?
O1_36 Cu13 N2_13 95.8(4) . . ?
O1_35 Cu13 N1_13 94.4(4) . . ?
O1_36 Cu13 N1_13 167.7(4) . . ?
N2_13 Cu13 N1_13 79.7(2) . . ?
O1_35 Cu13 O13 91.4(5) . . ?
O1_36 Cu13 O13 91.5(5) . . ?
N2_13 Cu13 O13 96.4(4) . . ?
N1_13 Cu13 O13 100.3(4) . . ?
O1_35 Cu13 Cu14 79.0(3) . . ?
O1_36 Cu13 Cu14 78.5(3) . . ?
N2_13 Cu13 Cu14 94.0(3) . . ?
N1_13 Cu13 Cu14 90.4(2) . . ?
O13 Cu13 Cu14 166.2(3) . . ?
O2_35 Cu14 O2_36 90.2(5) . . ?
O2_35 Cu14 N2_14 166.9(4) . . ?
O2_36 Cu14 N2_14 97.2(4) . . ?
O2_35 Cu14 N1_14 89.3(4) . . ?
O2_36 Cu14 N1_14 174.6(4) . . ?
N2_14 Cu14 N1_14 82.3(2) . . ?
O2_35 Cu14 O14 92.2(5) . . ?
O2_36 Cu14 O14 92.7(5) . . ?
N2_14 Cu14 O14 98.2(5) . . ?
N1_14 Cu14 O14 92.7(5) . . ?
O2_35 Cu14 Cu13 76.0(3) . . ?
O2_36 Cu14 Cu13 76.8(3) . . ?
N2_14 Cu14 Cu13 95.2(3) . . ?
N1_14 Cu14 Cu13 97.9(3) . . ?
O14 Cu14 Cu13 164.0(4) . . ?
O3_36 Cu15 O1_37 93.0(4) . . ?
O3_36 Cu15 N2_15 93.0(4) . . ?
O1_37 Cu15 N2_15 171.3(4) . . ?
O3_36 Cu15 N1_15 171.6(4) . . ?
O1_37 Cu15 N1_15 91.9(3) . . ?
N2_15 Cu15 N1_15 81.41(19) . . ?
O3_36 Cu15 O15 90.0(4) . . ?
O1_37 Cu15 O15 90.3(4) . . ?
N2_15 Cu15 O15 96.0(4) . . ?
N1_15 Cu15 O15 96.7(4) . . ?
O2_37 Cu16 N2_16 170.8(4) . . ?
O2_37 Cu16 O4_36 89.4(4) . . ?
N2_16 Cu16 O4_36 93.1(3) . . ?
O2_37 Cu16 N1_16 93.5(3) . . ?
N2_16 Cu16 N1_16 82.00(17) . . ?
O4_36 Cu16 N1_16 165.8(4) . . ?
O2_37 Cu16 O16 91.7(4) . . ?
N2_16 Cu16 O16 97.2(4) . . ?
O4_36 Cu16 O16 88.1(4) . . ?
N1_16 Cu16 O16 105.7(4) . . ?
N1_17 Cu17 N2_17 84.4(3) . . ?
N1_17 Cu17 O5_36 166.7(5) . . ?
N2_17 Cu17 O5_36 93.6(5) . . ?
N1_17 Cu17 O1_38 90.2(5) . . ?
N2_17 Cu17 O1_38 172.8(5) . . ?
O5_36 Cu17 O1_38 90.6(6) . . ?
N1_17 Cu17 O17 102.7(6) . . ?
N2_17 Cu17 O17 94.5(6) . . ?
O5_36 Cu17 O17 90.5(6) . . ?
O1_38 Cu17 O17 91.3(6) . . ?
O2_38 Cu18 N2_18 174.2(5) . . ?
O2_38 Cu18 O6_36 88.5(5) . . ?
N2_18 Cu18 O6_36 95.7(4) . . ?
O2_38 Cu18 N1_18 93.2(5) . . ?
N2_18 Cu18 N1_18 82.2(3) . . ?
O6_36 Cu18 N1_18 172.2(5) . . ?
O2_38 Cu18 O18 90.7(6) . . ?
N2_18 Cu18 O18 93.3(5) . . ?
O6_36 Cu18 O18 90.6(5) . . ?
N1_18 Cu18 O18 97.0(5) . . ?
O3_38 Cu19 O6_35 89.3(5) . . ?
O3_38 Cu19 N1_19 161.8(4) . . ?
O6_35 Cu19 N1_19 94.9(4) . . ?
O3_38 Cu19 N2_19 94.2(4) . . ?
O6_35 Cu19 N2_19 175.5(4) . . ?
N1_19 Cu19 N2_19 80.87(17) . . ?
O3_38 Cu19 O19 91.9(5) . . ?
O6_35 Cu19 O19 89.2(5) . . ?
N1_19 Cu19 O19 105.8(4) . . ?
N2_19 Cu19 O19 93.4(4) . . ?
O3_38 Cu19 Cu20 79.0(4) . . ?
O6_35 Cu19 Cu20 75.9(4) . . ?
N1_19 Cu19 Cu20 84.9(2) . . ?
N2_19 Cu19 Cu20 102.1(2) . . ?
O19 Cu19 Cu20 162.5(3) . . ?
O4_38 Cu20 O5_35 91.7(5) . . ?
O4_38 Cu20 N1_20 173.0(4) . . ?
O5_35 Cu20 N1_20 95.1(4) . . ?
O4_38 Cu20 N2_20 92.0(4) . . ?
O5_35 Cu20 N2_20 164.9(4) . . ?
N1_20 Cu20 N2_20 81.0(2) . . ?
O4_38 Cu20 O20 87.4(5) . . ?
O5_35 Cu20 O20 97.2(6) . . ?
N1_20 Cu20 O20 93.4(5) . . ?
N2_20 Cu20 O20 97.5(5) . . ?
O4_38 Cu20 Cu19 76.2(3) . . ?
O5_35 Cu20 Cu19 78.8(4) . . ?
N1_20 Cu20 Cu19 103.5(2) . . ?
N2_20 Cu20 Cu19 87.9(2) . . ?
O20 Cu20 Cu19 162.9(4) . . ?
O6_37 Cu21 N1_21 93.8(4) . . ?
O6_37 Cu21 O3_35 87.5(4) . . ?
N1_21 Cu21 O3_35 161.6(4) . . ?
O6_37 Cu21 N2_21 171.2(4) . . ?
N1_21 Cu21 N2_21 83.0(2) . . ?
O3_35 Cu21 N2_21 93.0(4) . . ?
O6_37 Cu21 O21 89.3(5) . . ?
N1_21 Cu21 O21 107.4(5) . . ?
O3_35 Cu21 O21 91.0(5) . . ?
N2_21 Cu21 O21 99.5(5) . . ?
O5_37 Cu22 O4_35 91.7(5) . . ?
O5_37 Cu22 N2_22 172.0(4) . . ?
O4_35 Cu22 N2_22 93.4(4) . . ?
O5_37 Cu22 N1_22 92.6(4) . . ?
O4_35 Cu22 N1_22 175.1(4) . . ?
N2_22 Cu22 N1_22 82.7(2) . . ?
O5_37 Cu22 O3_26 85.5(5) . . ?
O4_35 Cu22 O3_26 90.7(4) . . ?
N2_22 Cu22 O3_26 100.6(5) . . ?
N1_22 Cu22 O3_26 87.2(4) . . ?
O3_37 Cu23 O6_38 90.7(4) . . ?
O3_37 Cu23 N2_23 92.9(3) . . ?
O6_38 Cu23 N2_23 168.0(4) . . ?
O3_37 Cu23 N1_23 173.1(4) . . ?
O6_38 Cu23 N1_23 94.4(4) . . ?
N2_23 Cu23 N1_23 81.2(2) . . ?
O3_37 Cu23 O23 91.1(4) . . ?
O6_38 Cu23 O23 91.0(4) . . ?
N2_23 Cu23 O23 100.3(4) . . ?
N1_23 Cu23 O23 93.5(4) . . ?
N2_24 Cu24 O5_38 173.4(4) . . ?
N2_24 Cu24 N1_24 83.00(19) . . ?
O5_38 Cu24 N1_24 91.4(3) . . ?
N2_24 Cu24 O4_37 93.9(3) . . ?
O5_38 Cu24 O4_37 90.7(4) . . ?
N1_24 Cu24 O4_37 165.7(4) . . ?
N2_24 Cu24 O24 94.3(5) . . ?
O5_38 Cu24 O24 90.1(5) . . ?
N1_24 Cu24 O24 100.0(5) . . ?
O4_37 Cu24 O24 94.0(5) . . ?
C1_1 N1_1 C5_1 118.1 . . ?
C1_1 N1_1 Cu1 127.3(3) . . ?
C5_1 N1_1 Cu1 114.5(3) . . ?
C10_1 N2_1 C6_1 117.4 . . ?
C10_1 N2_1 Cu1 127.2(3) . . ?
C6_1 N2_1 Cu1 115.1(3) . . ?
C3_1 O1_1 C11_1 118.6(2) . . ?
C8_1 O2_1 C12_1 118.7(2) . . ?
N1_1 C1_1 C2_1 123.5 . . ?
N1_1 C1_1 H1_1 118.3 . . ?
C2_1 C1_1 H1_1 118.3 . . ?
C1_1 C2_1 C3_1 118.1 . . ?
C1_1 C2_1 H2_1 120.9 . . ?
C3_1 C2_1 H2_1 121.0 . . ?
O1_1 C3_1 C2_1 114.8 . . ?
O1_1 C3_1 C4_1 125.3 . . ?
C2_1 C3_1 C4_1 119.9 . . ?
C3_1 C4_1 C5_1 117.9 . . ?
C3_1 C4_1 H4_1 121.0 . . ?
C5_1 C4_1 H4_1 121.1 . . ?
N1_1 C5_1 C4_1 122.5 . . ?
N1_1 C5_1 C6_1 114.2 . . ?
C4_1 C5_1 C6_1 123.3 . . ?
N2_1 C6_1 C7_1 123.0 . . ?
N2_1 C6_1 C5_1 113.7 . . ?
C7_1 C6_1 C5_1 123.3 . . ?
C6_1 C7_1 C8_1 118.0 . . ?
C6_1 C7_1 H7_1 120.9 . . ?
C8_1 C7_1 H7_1 121.0 . . ?
O2_1 C8_1 C9_1 115.4 . . ?
O2_1 C8_1 C7_1 125.4 . . ?
C9_1 C8_1 C7_1 119.2 . . ?
C10_1 C9_1 C8_1 118.6 . . ?
C10_1 C9_1 H9_1 120.7 . . ?
C8_1 C9_1 H9_1 120.8 . . ?
N2_1 C10_1 C9_1 123.8 . . ?
N2_1 C10_1 H10_1 118.1 . . ?
C9_1 C10_1 H10_1 118.1 . . ?
O1_1 C11_1 H11A_1 109.5 . . ?
O1_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
O1_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
O2_1 C12_1 H12A_1 109.5 . . ?
O2_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
O2_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C1_2 N1_2 C5_2 118.1 . . ?
C1_2 N1_2 Cu2 127.0(2) . . ?
C5_2 N1_2 Cu2 114.8(2) . . ?
C10_2 N2_2 C6_2 117.4 . . ?
C10_2 N2_2 Cu2 127.7(3) . . ?
C6_2 N2_2 Cu2 114.9(3) . . ?
C3_2 O1_2 C11_2 118.6(2) . . ?
C8_2 O2_2 C12_2 118.8(2) . . ?
N1_2 C1_2 C2_2 123.5 . . ?
N1_2 C1_2 H1_2 118.3 . . ?
C2_2 C1_2 H1_2 118.3 . . ?
C1_2 C2_2 C3_2 118.1 . . ?
C1_2 C2_2 H2_2 120.9 . . ?
C3_2 C2_2 H2_2 121.0 . . ?
O1_2 C3_2 C2_2 114.8 . . ?
O1_2 C3_2 C4_2 125.3 . . ?
C2_2 C3_2 C4_2 119.9 . . ?
C3_2 C4_2 C5_2 117.9 . . ?
C3_2 C4_2 H4_2 121.0 . . ?
C5_2 C4_2 H4_2 121.1 . . ?
N1_2 C5_2 C4_2 122.5 . . ?
N1_2 C5_2 C6_2 114.2 . . ?
C4_2 C5_2 C6_2 123.3 . . ?
N2_2 C6_2 C7_2 123.0 . . ?
N2_2 C6_2 C5_2 113.7 . . ?
C7_2 C6_2 C5_2 123.3 . . ?
C6_2 C7_2 C8_2 118.0 . . ?
C6_2 C7_2 H7_2 120.9 . . ?
C8_2 C7_2 H7_2 121.0 . . ?
O2_2 C8_2 C9_2 115.4 . . ?
O2_2 C8_2 C7_2 125.4 . . ?
C9_2 C8_2 C7_2 119.2 . . ?
C10_2 C9_2 C8_2 118.6 . . ?
C10_2 C9_2 H9_2 120.7 . . ?
C8_2 C9_2 H9_2 120.7 . . ?
N2_2 C10_2 C9_2 123.8 . . ?
N2_2 C10_2 H10_2 118.1 . . ?
C9_2 C10_2 H10_2 118.1 . . ?
O1_2 C11_2 H11A_2 109.5 . . ?
O1_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
O1_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
O2_2 C12_2 C5_11 150(2) . 1_455 ?
O2_2 C12_2 C4_11 143.1(19) . 1_455 ?
C5_11 C12_2 C4_11 42(2) 1_455 1_455 ?
O2_2 C12_2 H12A_2 109.5 . . ?
C5_11 C12_2 H12A_2 43.3 1_455 . ?
C4_11 C12_2 H12A_2 81.2 1_455 . ?
O2_2 C12_2 H12B_2 109.5 . . ?
C5_11 C12_2 H12B_2 77.4 1_455 . ?
C4_11 C12_2 H12B_2 36.5 1_455 . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
O2_2 C12_2 H12C_2 109.5 . . ?
C5_11 C12_2 H12C_2 94.6 1_455 . ?
C4_11 C12_2 H12C_2 99.0 1_455 . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C1_3 N1_3 C5_3 118.1 . . ?
C1_3 N1_3 Cu3 127.3(2) . . ?
C5_3 N1_3 Cu3 114.3(2) . . ?
C10_3 N2_3 C6_3 117.4 . . ?
C10_3 N2_3 Cu3 127.5(2) . . ?
C6_3 N2_3 Cu3 115.1(2) . . ?
C3_3 O1_3 C11_3 118.6(2) . . ?
C8_3 O2_3 C12_3 118.9(2) . . ?
N1_3 C1_3 C2_3 123.5 . . ?
N1_3 C1_3 H1_3 118.3 . . ?
C2_3 C1_3 H1_3 118.3 . . ?
C1_3 C2_3 C3_3 118.1 . . ?
C1_3 C2_3 H2_3 120.9 . . ?
C3_3 C2_3 H2_3 121.0 . . ?
O1_3 C3_3 C2_3 114.8 . . ?
O1_3 C3_3 C4_3 125.3 . . ?
C2_3 C3_3 C4_3 119.9 . . ?
C3_3 C4_3 C5_3 117.9 . . ?
C3_3 C4_3 H4_3 121.0 . . ?
C5_3 C4_3 H4_3 121.1 . . ?
N1_3 C5_3 C4_3 122.5 . . ?
N1_3 C5_3 C6_3 114.2 . . ?
C4_3 C5_3 C6_3 123.3 . . ?
N2_3 C6_3 C7_3 123.0 . . ?
N2_3 C6_3 C5_3 113.7 . . ?
C7_3 C6_3 C5_3 123.3 . . ?
C6_3 C7_3 C8_3 118.0 . . ?
C6_3 C7_3 H7_3 120.9 . . ?
C8_3 C7_3 H7_3 121.0 . . ?
O2_3 C8_3 C9_3 115.4 . . ?
O2_3 C8_3 C7_3 125.4 . . ?
C9_3 C8_3 C7_3 119.2 . . ?
C10_3 C9_3 C8_3 118.6 . . ?
C10_3 C9_3 H9_3 120.7 . . ?
C8_3 C9_3 H9_3 120.8 . . ?
N2_3 C10_3 C9_3 123.8 . . ?
N2_3 C10_3 H10_3 118.1 . . ?
C9_3 C10_3 H10_3 118.1 . . ?
O1_3 C11_3 H11A_3 109.5 . . ?
O1_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 109.5 . . ?
O1_3 C11_3 H11C_3 109.5 . . ?
H11A_3 C11_3 H11C_3 109.5 . . ?
H11B_3 C11_3 H11C_3 109.5 . . ?
O2_3 C12_3 H12A_3 109.5 . . ?
O2_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
O2_3 C12_3 H12C_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?
C1_4 N1_4 C5_4 118.1 . . ?
C1_4 N1_4 Cu4 126.7(3) . . ?
C5_4 N1_4 Cu4 114.6(3) . . ?
C10_4 N2_4 C6_4 117.4 . . ?
C10_4 N2_4 Cu4 127.0(2) . . ?
C6_4 N2_4 Cu4 115.4(2) . . ?
C3_4 O1_4 C11_4 118.8(2) . . ?
C8_4 O2_4 C12_4 118.8(2) . . ?
N1_4 C1_4 C2_4 123.5 . . ?
N1_4 C1_4 H1_4 118.3 . . ?
C2_4 C1_4 H1_4 118.3 . . ?
C1_4 C2_4 C3_4 118.1 . . ?
C1_4 C2_4 H2_4 120.9 . . ?
C3_4 C2_4 H2_4 121.0 . . ?
O1_4 C3_4 C2_4 114.8 . . ?
O1_4 C3_4 C4_4 125.3 . . ?
C2_4 C3_4 C4_4 119.9 . . ?
C3_4 C4_4 C5_4 117.9 . . ?
C3_4 C4_4 H4_4 121.0 . . ?
C5_4 C4_4 H4_4 121.1 . . ?
N1_4 C5_4 C4_4 122.5 . . ?
N1_4 C5_4 C6_4 114.2 . . ?
C4_4 C5_4 C6_4 123.3 . . ?
N2_4 C6_4 C7_4 123.0 . . ?
N2_4 C6_4 C5_4 113.7 . . ?
C7_4 C6_4 C5_4 123.3 . . ?
C6_4 C7_4 C8_4 118.0 . . ?
C6_4 C7_4 H7_4 120.9 . . ?
C8_4 C7_4 H7_4 121.0 . . ?
O2_4 C8_4 C9_4 115.4 . . ?
O2_4 C8_4 C7_4 125.4 . . ?
C9_4 C8_4 C7_4 119.2 . . ?
C10_4 C9_4 C8_4 118.6 . . ?
C10_4 C9_4 H9_4 120.7 . . ?
C8_4 C9_4 H9_4 120.8 . . ?
N2_4 C10_4 C9_4 123.8 . . ?
N2_4 C10_4 H10_4 118.1 . . ?
C9_4 C10_4 H10_4 118.1 . . ?
O1_4 C11_4 H11A_4 109.5 . . ?
O1_4 C11_4 H11B_4 109.5 . . ?
H11A_4 C11_4 H11B_4 109.5 . . ?
O1_4 C11_4 H11C_4 109.5 . . ?
H11A_4 C11_4 H11C_4 109.5 . . ?
H11B_4 C11_4 H11C_4 109.5 . . ?
O2_4 C12_4 H12A_4 109.5 . . ?
O2_4 C12_4 H12B_4 109.5 . . ?
H12A_4 C12_4 H12B_4 109.5 . . ?
O2_4 C12_4 H12C_4 109.5 . . ?
H12A_4 C12_4 H12C_4 109.5 . . ?
H12B_4 C12_4 H12C_4 109.5 . . ?
C1_5 N1_5 C5_5 118.1 . . ?
C1_5 N1_5 Cu5 126.6(2) . . ?
C5_5 N1_5 Cu5 115.3(2) . . ?
C10_5 N2_5 C6_5 117.4 . . ?
C10_5 N2_5 Cu5 127.7(2) . . ?
C6_5 N2_5 Cu5 114.8(2) . . ?
C3_5 O1_5 C11_5 118.7(2) . . ?
C8_5 O2_5 C12_5 119.0(2) . . ?
N1_5 C1_5 C2_5 123.5 . . ?
N1_5 C1_5 H1_5 118.3 . . ?
C2_5 C1_5 H1_5 118.3 . . ?
C1_5 C2_5 C3_5 118.1 . . ?
C1_5 C2_5 H2_5 120.9 . . ?
C3_5 C2_5 H2_5 121.0 . . ?
O1_5 C3_5 C2_5 114.8 . . ?
O1_5 C3_5 C4_5 125.3 . . ?
C2_5 C3_5 C4_5 119.9 . . ?
C3_5 C4_5 C5_5 117.9 . . ?
C3_5 C4_5 H4_5 121.0 . . ?
C5_5 C4_5 H4_5 121.1 . . ?
N1_5 C5_5 C4_5 122.5 . . ?
N1_5 C5_5 C6_5 114.2 . . ?
C4_5 C5_5 C6_5 123.3 . . ?
N2_5 C6_5 C7_5 123.0 . . ?
N2_5 C6_5 C5_5 113.7 . . ?
C7_5 C6_5 C5_5 123.3 . . ?
C6_5 C7_5 C8_5 118.0 . . ?
C6_5 C7_5 H7_5 120.9 . . ?
C8_5 C7_5 H7_5 121.0 . . ?
O2_5 C8_5 C9_5 115.4 . . ?
O2_5 C8_5 C7_5 125.4 . . ?
C9_5 C8_5 C7_5 119.2 . . ?
C10_5 C9_5 C8_5 118.6 . . ?
C10_5 C9_5 H9_5 120.7 . . ?
C8_5 C9_5 H9_5 120.8 . . ?
N2_5 C10_5 C9_5 123.8 . . ?
N2_5 C10_5 H10_5 118.1 . . ?
C9_5 C10_5 H10_5 118.1 . . ?
O1_5 C11_5 H11A_5 109.5 . . ?
O1_5 C11_5 H11B_5 109.5 . . ?
H11A_5 C11_5 H11B_5 109.5 . . ?
O1_5 C11_5 H11C_5 109.5 . . ?
H11A_5 C11_5 H11C_5 109.5 . . ?
H11B_5 C11_5 H11C_5 109.5 . . ?
O2_5 C12_5 H12A_5 109.5 . . ?
O2_5 C12_5 H12B_5 109.5 . . ?
H12A_5 C12_5 H12B_5 109.5 . . ?
O2_5 C12_5 H12C_5 109.5 . . ?
H12A_5 C12_5 H12C_5 109.5 . . ?
H12B_5 C12_5 H12C_5 109.5 . . ?
C1_6 N1_6 C5_6 118.1 . . ?
C1_6 N1_6 Cu6 126.0(2) . . ?
C5_6 N1_6 Cu6 114.2(3) . . ?
C10_6 N2_6 C6_6 117.4 . . ?
C10_6 N2_6 Cu6 128.9(3) . . ?
C6_6 N2_6 Cu6 112.9(3) . . ?
C3_6 O1_6 C11_6 118.6(2) . . ?
C8_6 O2_6 C12_6 119.0(2) . . ?
N1_6 C1_6 C2_6 123.5 . . ?
N1_6 C1_6 H1_6 118.3 . . ?
C2_6 C1_6 H1_6 118.3 . . ?
C1_6 C2_6 C3_6 118.1 . . ?
C1_6 C2_6 H2_6 120.9 . . ?
C3_6 C2_6 H2_6 121.0 . . ?
O1_6 C3_6 C2_6 114.8 . . ?
O1_6 C3_6 C4_6 125.3 . . ?
C2_6 C3_6 C4_6 119.9 . . ?
C3_6 C4_6 C5_6 117.9 . . ?
C3_6 C4_6 H4_6 121.0 . . ?
C5_6 C4_6 H4_6 121.1 . . ?
N1_6 C5_6 C4_6 122.5 . . ?
N1_6 C5_6 C6_6 114.2 . . ?
C4_6 C5_6 C6_6 123.3 . . ?
N2_6 C6_6 C7_6 123.0 . . ?
N2_6 C6_6 C5_6 113.7 . . ?
C7_6 C6_6 C5_6 123.3 . . ?
C6_6 C7_6 C8_6 118.0 . . ?
C6_6 C7_6 H7_6 120.9 . . ?
C8_6 C7_6 H7_6 121.0 . . ?
O2_6 C8_6 C9_6 115.4 . . ?
O2_6 C8_6 C7_6 125.4 . . ?
C9_6 C8_6 C7_6 119.2 . . ?
C10_6 C9_6 C8_6 118.6 . . ?
C10_6 C9_6 H9_6 120.7 . . ?
C8_6 C9_6 H9_6 120.8 . . ?
N2_6 C10_6 C9_6 123.8 . . ?
N2_6 C10_6 H10_6 118.1 . . ?
C9_6 C10_6 H10_6 118.1 . . ?
O1_6 C11_6 H11A_6 109.5 . . ?
O1_6 C11_6 H11B_6 109.5 . . ?
H11A_6 C11_6 H11B_6 109.5 . . ?
O1_6 C11_6 H11C_6 109.5 . . ?
H11A_6 C11_6 H11C_6 109.5 . . ?
H11B_6 C11_6 H11C_6 109.5 . . ?
O2_6 C12_6 H12A_6 109.5 . . ?
O2_6 C12_6 H12B_6 109.5 . . ?
H12A_6 C12_6 H12B_6 109.5 . . ?
O2_6 C12_6 H12C_6 109.5 . . ?
H12A_6 C12_6 H12C_6 109.5 . . ?
H12B_6 C12_6 H12C_6 109.5 . . ?
C1_7 N1_7 C5_7 118.1 . . ?
C1_7 N1_7 Cu7 127.3(2) . . ?
C5_7 N1_7 Cu7 114.2(2) . . ?
C10_7 N2_7 C6_7 117.4 . . ?
C10_7 N2_7 Cu7 127.0(2) . . ?
C6_7 N2_7 Cu7 114.8(2) . . ?
C3_7 O1_7 C11_7 118.8(2) . . ?
C8_7 O2_7 C12_7 118.7(2) . . ?
N1_7 C1_7 C2_7 123.5 . . ?
N1_7 C1_7 H1_7 118.3 . . ?
C2_7 C1_7 H1_7 118.3 . . ?
C1_7 C2_7 C3_7 118.1 . . ?
C1_7 C2_7 H2_7 120.9 . . ?
C3_7 C2_7 H2_7 121.0 . . ?
O1_7 C3_7 C2_7 114.8 . . ?
O1_7 C3_7 C4_7 125.3 . . ?
C2_7 C3_7 C4_7 119.9 . . ?
C3_7 C4_7 C5_7 117.9 . . ?
C3_7 C4_7 H4_7 121.0 . . ?
C5_7 C4_7 H4_7 121.1 . . ?
N1_7 C5_7 C4_7 122.5 . . ?
N1_7 C5_7 C6_7 114.2 . . ?
C4_7 C5_7 C6_7 123.3 . . ?
N2_7 C6_7 C7_7 123.0 . . ?
N2_7 C6_7 C5_7 113.7 . . ?
C7_7 C6_7 C5_7 123.3 . . ?
C6_7 C7_7 C8_7 118.0 . . ?
C6_7 C7_7 H7_7 120.9 . . ?
C8_7 C7_7 H7_7 121.0 . . ?
O2_7 C8_7 C9_7 115.4 . . ?
O2_7 C8_7 C7_7 125.4 . . ?
C9_7 C8_7 C7_7 119.2 . . ?
C10_7 C9_7 C8_7 118.6 . . ?
C10_7 C9_7 H9_7 120.7 . . ?
C8_7 C9_7 H9_7 120.8 . . ?
N2_7 C10_7 C9_7 123.8 . . ?
N2_7 C10_7 H10_7 118.1 . . ?
C9_7 C10_7 H10_7 118.1 . . ?
O1_7 C11_7 H11A_7 109.5 . . ?
O1_7 C11_7 H11B_7 109.5 . . ?
H11A_7 C11_7 H11B_7 109.5 . . ?
O1_7 C11_7 H11C_7 109.5 . . ?
H11A_7 C11_7 H11C_7 109.5 . . ?
H11B_7 C11_7 H11C_7 109.5 . . ?
O2_7 C12_7 H12A_7 109.5 . . ?
O2_7 C12_7 H12B_7 109.5 . . ?
H12A_7 C12_7 H12B_7 109.5 . . ?
O2_7 C12_7 H12C_7 109.5 . . ?
H12A_7 C12_7 H12C_7 109.5 . . ?
H12B_7 C12_7 H12C_7 109.5 . . ?
C1_8 N1_8 C5_8 118.1 . . ?
C1_8 N1_8 Cu8 126.53(19) . . ?
C5_8 N1_8 Cu8 115.27(19) . . ?
C10_8 N2_8 C6_8 117.4 . . ?
C10_8 N2_8 Cu8 127.9(2) . . ?
C6_8 N2_8 Cu8 114.8(2) . . ?
C3_8 O1_8 C11_8 118.8(2) . . ?
C8_8 O2_8 C12_8 119.4(2) . . ?
N1_8 C1_8 C2_8 123.5 . . ?
N1_8 C1_8 H1_8 118.3 . . ?
C2_8 C1_8 H1_8 118.3 . . ?
C1_8 C2_8 C3_8 118.1 . . ?
C1_8 C2_8 H2_8 120.9 . . ?
C3_8 C2_8 H2_8 121.0 . . ?
O1_8 C3_8 C2_8 114.8 . . ?
O1_8 C3_8 C4_8 125.3 . . ?
C2_8 C3_8 C4_8 119.9 . . ?
C3_8 C4_8 C5_8 117.9 . . ?
C3_8 C4_8 H4_8 121.0 . . ?
C5_8 C4_8 H4_8 121.1 . . ?
N1_8 C5_8 C4_8 122.5 . . ?
N1_8 C5_8 C6_8 114.2 . . ?
C4_8 C5_8 C6_8 123.3 . . ?
N2_8 C6_8 C7_8 123.0 . . ?
N2_8 C6_8 C5_8 113.7 . . ?
C7_8 C6_8 C5_8 123.3 . . ?
C6_8 C7_8 C8_8 118.0 . . ?
C6_8 C7_8 H7_8 120.9 . . ?
C8_8 C7_8 H7_8 121.0 . . ?
O2_8 C8_8 C9_8 115.4 . . ?
O2_8 C8_8 C7_8 125.4 . . ?
C9_8 C8_8 C7_8 119.2 . . ?
C10_8 C9_8 C8_8 118.6 . . ?
C10_8 C9_8 H9_8 120.7 . . ?
C8_8 C9_8 H9_8 120.7 . . ?
N2_8 C10_8 C9_8 123.8 . . ?
N2_8 C10_8 H10_8 118.1 . . ?
C9_8 C10_8 H10_8 118.1 . . ?
O1_8 C11_8 H11A_8 109.5 . . ?
O1_8 C11_8 H11B_8 109.5 . . ?
H11A_8 C11_8 H11B_8 109.5 . . ?
O1_8 C11_8 H11C_8 109.5 . . ?
H11A_8 C11_8 H11C_8 109.5 . . ?
H11B_8 C11_8 H11C_8 109.5 . . ?
O2_8 C12_8 H12A_8 109.5 . . ?
O2_8 C12_8 H12B_8 109.5 . . ?
H12A_8 C12_8 H12B_8 109.5 . . ?
O2_8 C12_8 H12C_8 109.5 . . ?
H12A_8 C12_8 H12C_8 109.5 . . ?
H12B_8 C12_8 H12C_8 109.5 . . ?
C1_9 N1_9 C5_9 118.1 . . ?
C1_9 N1_9 Cu9 127.4(3) . . ?
C5_9 N1_9 Cu9 114.4(3) . . ?
C10_9 N2_9 C6_9 117.4 . . ?
C10_9 N2_9 Cu9 128.1(3) . . ?
C6_9 N2_9 Cu9 114.1(3) . . ?
C3_9 O1_9 C11_9 118.7(2) . . ?
C8_9 O2_9 C12_9 118.9(2) . . ?
N1_9 C1_9 C2_9 123.5 . . ?
N1_9 C1_9 H1_9 118.3 . . ?
C2_9 C1_9 H1_9 118.3 . . ?
C1_9 C2_9 C3_9 118.1 . . ?
C1_9 C2_9 C11_24 91.7(5) . 1_455 ?
C3_9 C2_9 C11_24 130.9(5) . 1_455 ?
C1_9 C2_9 H2_9 120.9 . . ?
C3_9 C2_9 H2_9 121.0 . . ?
C11_24 C2_9 H2_9 48.3 1_455 . ?
O1_9 C3_9 C2_9 114.8 . . ?
O1_9 C3_9 C4_9 125.3 . . ?
C2_9 C3_9 C4_9 119.9 . . ?
C3_9 C4_9 C5_9 117.9 . . ?
C3_9 C4_9 H4_9 121.0 . . ?
C5_9 C4_9 H4_9 121.1 . . ?
N1_9 C5_9 C4_9 122.5 . . ?
N1_9 C5_9 C6_9 114.2 . . ?
C4_9 C5_9 C6_9 123.3 . . ?
N2_9 C6_9 C7_9 123.0 . . ?
N2_9 C6_9 C5_9 113.7 . . ?
C7_9 C6_9 C5_9 123.3 . . ?
C6_9 C7_9 C8_9 118.0 . . ?
C6_9 C7_9 H7_9 120.9 . . ?
C8_9 C7_9 H7_9 121.0 . . ?
O2_9 C8_9 C9_9 115.4 . . ?
O2_9 C8_9 C7_9 125.4 . . ?
C9_9 C8_9 C7_9 119.2 . . ?
C10_9 C9_9 C8_9 118.6 . . ?
C10_9 C9_9 H9_9 120.7 . . ?
C8_9 C9_9 H9_9 120.8 . . ?
N2_9 C10_9 C9_9 123.8 . . ?
N2_9 C10_9 H10_9 118.1 . . ?
C9_9 C10_9 H10_9 118.1 . . ?
O1_9 C11_9 H11A_9 109.5 . . ?
O1_9 C11_9 H11B_9 109.5 . . ?
H11A_9 C11_9 H11B_9 109.5 . . ?
O1_9 C11_9 H11C_9 109.5 . . ?
H11A_9 C11_9 H11C_9 109.5 . . ?
H11B_9 C11_9 H11C_9 109.5 . . ?
O2_9 C12_9 H12A_9 109.5 . . ?
O2_9 C12_9 H12B_9 109.5 . . ?
H12A_9 C12_9 H12B_9 109.5 . . ?
O2_9 C12_9 H12C_9 109.5 . . ?
H12A_9 C12_9 H12C_9 109.5 . . ?
H12B_9 C12_9 H12C_9 109.5 . . ?
C1_10 N1_10 C5_10 118.1 . . ?
C1_10 N1_10 Cu10 128.6(3) . . ?
C5_10 N1_10 Cu10 113.2(3) . . ?
C10_10 N2_10 C6_10 117.4 . . ?
C10_10 N2_10 Cu10 125.1(3) . . ?
C6_10 N2_10 Cu10 117.5(3) . . ?
C3_10 O1_10 C11_10 118.7(2) . . ?
C8_10 O2_10 C12_10 118.8(2) . . ?
N1_10 C1_10 C2_10 123.5 . . ?
N1_10 C1_10 H1_10 118.3 . . ?
C2_10 C1_10 H1_10 118.3 . . ?
C1_10 C2_10 C3_10 118.1 . . ?
C1_10 C2_10 H2_10 120.9 . . ?
C3_10 C2_10 H2_10 121.0 . . ?
O1_10 C3_10 C2_10 114.8 . . ?
O1_10 C3_10 C4_10 125.3 . . ?
C2_10 C3_10 C4_10 119.9 . . ?
C3_10 C4_10 C5_10 117.9 . . ?
C3_10 C4_10 H4_10 121.0 . . ?
C5_10 C4_10 H4_10 121.1 . . ?
N1_10 C5_10 C4_10 122.5 . . ?
N1_10 C5_10 C6_10 114.2 . . ?
C4_10 C5_10 C6_10 123.3 . . ?
N2_10 C6_10 C7_10 123.0 . . ?
N2_10 C6_10 C5_10 113.7 . . ?
C7_10 C6_10 C5_10 123.3 . . ?
C6_10 C7_10 C8_10 118.0 . . ?
C6_10 C7_10 H7_10 120.9 . . ?
C8_10 C7_10 H7_10 121.0 . . ?
O2_10 C8_10 C9_10 115.4 . . ?
O2_10 C8_10 C7_10 125.4 . . ?
C9_10 C8_10 C7_10 119.2 . . ?
C10_10 C9_10 C8_10 118.6 . . ?
C10_10 C9_10 H9_10 120.7 . . ?
C8_10 C9_10 H9_10 120.8 . . ?
N2_10 C10_10 C9_10 123.8 . . ?
N2_10 C10_10 H10_10 118.1 . . ?
C9_10 C10_10 H10_10 118.1 . . ?
O1_10 C11_10 H11A_10 109.5 . . ?
O1_10 C11_10 H11B_10 109.5 . . ?
H11A_10 C11_10 H11B_10 109.5 . . ?
O1_10 C11_10 H11C_10 109.5 . . ?
H11A_10 C11_10 H11C_10 109.5 . . ?
H11B_10 C11_10 H11C_10 109.5 . . ?
O2_10 C12_10 H12A_10 109.5 . . ?
O2_10 C12_10 H12B_10 109.5 . . ?
H12A_10 C12_10 H12B_10 109.5 . . ?
O2_10 C12_10 H12C_10 109.5 . . ?
H12A_10 C12_10 H12C_10 109.5 . . ?
H12B_10 C12_10 H12C_10 109.5 . . ?
C1_11 N1_11 C5_11 118.1 . . ?
C1_11 N1_11 Cu11 124.8(3) . . ?
C5_11 N1_11 Cu11 116.9(3) . . ?
C10_11 N2_11 C6_11 117.4 . . ?
C10_11 N2_11 Cu11 127.2(3) . . ?
C6_11 N2_11 Cu11 114.8(3) . . ?
C3_11 O1_11 C11_11 118.6(2) . . ?
C8_11 O2_11 C12_11 118.9(2) . . ?
N1_11 C1_11 C2_11 123.5 . . ?
N1_11 C1_11 H1_11 118.3 . . ?
C2_11 C1_11 H1_11 118.3 . . ?
C1_11 C2_11 C3_11 118.1 . . ?
C1_11 C2_11 H2_11 120.9 . . ?
C3_11 C2_11 H2_11 121.0 . . ?
O1_11 C3_11 C2_11 114.8 . . ?
O1_11 C3_11 C4_11 125.3 . . ?
C2_11 C3_11 C4_11 119.9 . . ?
C3_11 C4_11 C5_11 117.9 . . ?
C3_11 C4_11 C12_2 110.6(5) . 1_655 ?
C5_11 C4_11 C12_2 63.2(4) . 1_655 ?
C3_11 C4_11 H4_11 121.0 . . ?
C5_11 C4_11 H4_11 121.1 . . ?
C12_2 C4_11 H4_11 95.5 1_655 . ?
N1_11 C5_11 C4_11 122.5 . . ?
N1_11 C5_11 C6_11 114.2 . . ?
C4_11 C5_11 C6_11 123.3 . . ?
N1_11 C5_11 C12_2 106.7(6) . 1_655 ?
C4_11 C5_11 C12_2 74.8(6) . 1_655 ?
C6_11 C5_11 C12_2 89.4(6) . 1_655 ?
N2_11 C6_11 C7_11 123.0 . . ?
N2_11 C6_11 C5_11 113.7 . . ?
C7_11 C6_11 C5_11 123.3 . . ?
C6_11 C7_11 C8_11 118.0 . . ?
C6_11 C7_11 H7_11 120.9 . . ?
C8_11 C7_11 H7_11 121.0 . . ?
O2_11 C8_11 C9_11 115.4 . . ?
O2_11 C8_11 C7_11 125.4 . . ?
C9_11 C8_11 C7_11 119.2 . . ?
C10_11 C9_11 C8_11 118.6 . . ?
C10_11 C9_11 H9_11 120.7 . . ?
C8_11 C9_11 H9_11 120.8 . . ?
N2_11 C10_11 C9_11 123.8 . . ?
N2_11 C10_11 H10_11 118.1 . . ?
C9_11 C10_11 H10_11 118.1 . . ?
O1_11 C11_11 H11A_11 109.5 . . ?
O1_11 C11_11 H11B_11 109.5 . . ?
H11A_11 C11_11 H11B_11 109.5 . . ?
O1_11 C11_11 H11C_11 109.5 . . ?
H11A_11 C11_11 H11C_11 109.5 . . ?
H11B_11 C11_11 H11C_11 109.5 . . ?
O2_11 C12_11 H12A_11 109.5 . . ?
O2_11 C12_11 H12B_11 109.5 . . ?
H12A_11 C12_11 H12B_11 109.5 . . ?
O2_11 C12_11 H12C_11 109.5 . . ?
H12A_11 C12_11 H12C_11 109.5 . . ?
H12B_11 C12_11 H12C_11 109.5 . . ?
C1_12 N1_12 C5_12 118.1 . . ?
C1_12 N1_12 Cu12 127.3(3) . . ?
C5_12 N1_12 Cu12 114.5(3) . . ?
C10_12 N2_12 C6_12 117.4 . . ?
C10_12 N2_12 Cu12 127.8(2) . . ?
C6_12 N2_12 Cu12 114.9(2) . . ?
C3_12 O1_12 C11_12 118.7(2) . . ?
C8_12 O2_12 C12_12 118.7(2) . . ?
N1_12 C1_12 C2_12 123.5 . . ?
N1_12 C1_12 H1_12 118.3 . . ?
C2_12 C1_12 H1_12 118.3 . . ?
C1_12 C2_12 C3_12 118.1 . . ?
C1_12 C2_12 H2_12 120.9 . . ?
C3_12 C2_12 H2_12 121.0 . . ?
O1_12 C3_12 C2_12 114.8 . . ?
O1_12 C3_12 C4_12 125.3 . . ?
C2_12 C3_12 C4_12 119.9 . . ?
C3_12 C4_12 C5_12 117.9 . . ?
C3_12 C4_12 H4_12 121.0 . . ?
C5_12 C4_12 H4_12 121.1 . . ?
N1_12 C5_12 C4_12 122.5 . . ?
N1_12 C5_12 C6_12 114.2 . . ?
C4_12 C5_12 C6_12 123.3 . . ?
N2_12 C6_12 C7_12 123.0 . . ?
N2_12 C6_12 C5_12 113.7 . . ?
C7_12 C6_12 C5_12 123.3 . . ?
C6_12 C7_12 C8_12 118.0 . . ?
C6_12 C7_12 H7_12 121.0 . . ?
C8_12 C7_12 H7_12 121.0 . . ?
O2_12 C8_12 C9_12 115.4 . . ?
O2_12 C8_12 C7_12 125.4 . . ?
C9_12 C8_12 C7_12 119.2 . . ?
C10_12 C9_12 C8_12 118.6 . . ?
C10_12 C9_12 H9_12 120.7 . . ?
C8_12 C9_12 H9_12 120.8 . . ?
N2_12 C10_12 C9_12 123.8 . . ?
N2_12 C10_12 H10_12 118.1 . . ?
C9_12 C10_12 H10_12 118.1 . . ?
O1_12 C11_12 H11A_12 109.5 . . ?
O1_12 C11_12 H11B_12 109.5 . . ?
H11A_12 C11_12 H11B_12 109.5 . . ?
O1_12 C11_12 H11C_12 109.5 . . ?
H11A_12 C11_12 H11C_12 109.5 . . ?
H11B_12 C11_12 H11C_12 109.5 . . ?
O2_12 C12_12 H12A_12 109.5 . . ?
O2_12 C12_12 H12B_12 109.5 . . ?
H12A_12 C12_12 H12B_12 109.5 . . ?
O2_12 C12_12 H12C_12 109.5 . . ?
H12A_12 C12_12 H12C_12 109.5 . . ?
H12B_12 C12_12 H12C_12 109.5 . . ?
C1_13 N1_13 C5_13 118.1 . . ?
C1_13 N1_13 Cu13 126.2(2) . . ?
C5_13 N1_13 Cu13 115.6(2) . . ?
C10_13 N2_13 C6_13 117.4 . . ?
C10_13 N2_13 Cu13 125.9(2) . . ?
C6_13 N2_13 Cu13 116.8(2) . . ?
C3_13 O1_13 C11_13 118.7(2) . . ?
C8_13 O2_13 C12_13 118.9(2) . . ?
N1_13 C1_13 C2_13 123.5 . . ?
N1_13 C1_13 H1_13 118.3 . . ?
C2_13 C1_13 H1_13 118.3 . . ?
C1_13 C2_13 C3_13 118.1 . . ?
C1_13 C2_13 H2_13 120.9 . . ?
C3_13 C2_13 H2_13 121.0 . . ?
O1_13 C3_13 C2_13 114.8 . . ?
O1_13 C3_13 C4_13 125.3 . . ?
C2_13 C3_13 C4_13 119.9 . . ?
C3_13 C4_13 C5_13 117.9 . . ?
C3_13 C4_13 H4_13 121.0 . . ?
C5_13 C4_13 H4_13 121.1 . . ?
N1_13 C5_13 C4_13 122.5 . . ?
N1_13 C5_13 C6_13 114.2 . . ?
C4_13 C5_13 C6_13 123.3 . . ?
N2_13 C6_13 C7_13 123.0 . . ?
N2_13 C6_13 C5_13 113.7 . . ?
C7_13 C6_13 C5_13 123.3 . . ?
C6_13 C7_13 C8_13 118.0 . . ?
C6_13 C7_13 H7_13 120.9 . . ?
C8_13 C7_13 H7_13 121.0 . . ?
O2_13 C8_13 C9_13 115.4 . . ?
O2_13 C8_13 C7_13 125.4 . . ?
C9_13 C8_13 C7_13 119.2 . . ?
C10_13 C9_13 C8_13 118.6 . . ?
C10_13 C9_13 H9_13 120.7 . . ?
C8_13 C9_13 H9_13 120.8 . . ?
N2_13 C10_13 C9_13 123.8 . . ?
N2_13 C10_13 H10_13 118.1 . . ?
C9_13 C10_13 H10_13 118.1 . . ?
O1_13 C11_13 H11A_13 109.5 . . ?
O1_13 C11_13 H11B_13 109.5 . . ?
H11A_13 C11_13 H11B_13 109.5 . . ?
O1_13 C11_13 H11C_13 109.5 . . ?
H11A_13 C11_13 H11C_13 109.5 . . ?
H11B_13 C11_13 H11C_13 109.5 . . ?
O2_13 C12_13 C12_16 112.4(7) . 2_666 ?
O2_13 C12_13 H12A_13 109.5 . . ?
C12_16 C12_13 H12A_13 20.5 2_666 . ?
O2_13 C12_13 H12B_13 109.5 . . ?
C12_16 C12_13 H12B_13 123.9 2_666 . ?
H12A_13 C12_13 H12B_13 109.5 . . ?
O2_13 C12_13 H12C_13 109.5 . . ?
C12_16 C12_13 H12C_13 89.9 2_666 . ?
H12A_13 C12_13 H12C_13 109.5 . . ?
H12B_13 C12_13 H12C_13 109.5 . . ?
C1_14 N1_14 C5_14 118.1 . . ?
C1_14 N1_14 Cu14 127.6(2) . . ?
C5_14 N1_14 Cu14 114.3(2) . . ?
C10_14 N2_14 C6_14 117.4 . . ?
C10_14 N2_14 Cu14 127.1(2) . . ?
C6_14 N2_14 Cu14 115.3(2) . . ?
C3_14 O1_14 C11_14 118.7(2) . . ?
C8_14 O2_14 C12_14 118.8(2) . . ?
N1_14 C1_14 C2_14 123.5 . . ?
N1_14 C1_14 H1_14 118.3 . . ?
C2_14 C1_14 H1_14 118.3 . . ?
C1_14 C2_14 C3_14 118.1 . . ?
C1_14 C2_14 H2_14 120.9 . . ?
C3_14 C2_14 H2_14 121.0 . . ?
O1_14 C3_14 C2_14 114.8 . . ?
O1_14 C3_14 C4_14 125.3 . . ?
C2_14 C3_14 C4_14 119.9 . . ?
C3_14 C4_14 C5_14 117.9 . . ?
C3_14 C4_14 H4_14 121.0 . . ?
C5_14 C4_14 H4_14 121.1 . . ?
N1_14 C5_14 C4_14 122.5 . . ?
N1_14 C5_14 C6_14 114.2 . . ?
C4_14 C5_14 C6_14 123.3 . . ?
N2_14 C6_14 C7_14 123.0 . . ?
N2_14 C6_14 C5_14 113.7 . . ?
C7_14 C6_14 C5_14 123.3 . . ?
C6_14 C7_14 C8_14 118.0 . . ?
C6_14 C7_14 H7_14 120.9 . . ?
C8_14 C7_14 H7_14 121.0 . . ?
O2_14 C8_14 C9_14 115.4 . . ?
O2_14 C8_14 C7_14 125.4 . . ?
C9_14 C8_14 C7_14 119.2 . . ?
C10_14 C9_14 C8_14 118.6 . . ?
C10_14 C9_14 H9_14 120.7 . . ?
C8_14 C9_14 H9_14 120.8 . . ?
N2_14 C10_14 C9_14 123.8 . . ?
N2_14 C10_14 H10_14 118.1 . . ?
C9_14 C10_14 H10_14 118.1 . . ?
O1_14 C11_14 H11A_14 109.5 . . ?
O1_14 C11_14 H11B_14 109.5 . . ?
H11A_14 C11_14 H11B_14 109.5 . . ?
O1_14 C11_14 H11C_14 109.5 . . ?
H11A_14 C11_14 H11C_14 109.5 . . ?
H11B_14 C11_14 H11C_14 109.5 . . ?
O2_14 C12_14 H12A_14 109.5 . . ?
O2_14 C12_14 H12B_14 109.5 . . ?
H12A_14 C12_14 H12B_14 109.5 . . ?
O2_14 C12_14 H12C_14 109.5 . . ?
H12A_14 C12_14 H12C_14 109.5 . . ?
H12B_14 C12_14 H12C_14 109.5 . . ?
C1_15 N1_15 C5_15 118.1 . . ?
C1_15 N1_15 Cu15 127.59(19) . . ?
C5_15 N1_15 Cu15 114.14(19) . . ?
C10_15 N2_15 C6_15 117.4 . . ?
C10_15 N2_15 Cu15 126.3(2) . . ?
C6_15 N2_15 Cu15 115.8(2) . . ?
C3_15 O1_15 C11_15 118.7(2) . . ?
C8_15 O2_15 C12_15 118.8(2) . . ?
N1_15 C1_15 C2_15 123.5 . . ?
N1_15 C1_15 H1_15 118.3 . . ?
C2_15 C1_15 H1_15 118.3 . . ?
C1_15 C2_15 C3_15 118.1 . . ?
C1_15 C2_15 H2_15 120.9 . . ?
C3_15 C2_15 H2_15 121.0 . . ?
O1_15 C3_15 C2_15 114.8 . . ?
O1_15 C3_15 C4_15 125.3 . . ?
C2_15 C3_15 C4_15 119.9 . . ?
C3_15 C4_15 C5_15 117.9 . . ?
C3_15 C4_15 H4_15 121.0 . . ?
C5_15 C4_15 H4_15 121.1 . . ?
N1_15 C5_15 C4_15 122.5 . . ?
N1_15 C5_15 C6_15 114.2 . . ?
C4_15 C5_15 C6_15 123.3 . . ?
N2_15 C6_15 C7_15 123.0 . . ?
N2_15 C6_15 C5_15 113.7 . . ?
C7_15 C6_15 C5_15 123.3 . . ?
C6_15 C7_15 C8_15 118.0 . . ?
C6_15 C7_15 H7_15 120.9 . . ?
C8_15 C7_15 H7_15 121.0 . . ?
O2_15 C8_15 C9_15 115.4 . . ?
O2_15 C8_15 C7_15 125.4 . . ?
C9_15 C8_15 C7_15 119.2 . . ?
C10_15 C9_15 C8_15 118.6 . . ?
C10_15 C9_15 H9_15 120.7 . . ?
C8_15 C9_15 H9_15 120.8 . . ?
N2_15 C10_15 C9_15 123.8 . . ?
N2_15 C10_15 H10_15 118.1 . . ?
C9_15 C10_15 H10_15 118.1 . . ?
O1_15 C11_15 H11A_15 109.5 . . ?
O1_15 C11_15 H11B_15 109.5 . . ?
H11A_15 C11_15 H11B_15 109.5 . . ?
O1_15 C11_15 H11C_15 109.5 . . ?
H11A_15 C11_15 H11C_15 109.5 . . ?
H11B_15 C11_15 H11C_15 109.5 . . ?
O2_15 C12_15 H12A_15 109.5 . . ?
O2_15 C12_15 H12B_15 109.5 . . ?
H12A_15 C12_15 H12B_15 109.5 . . ?
O2_15 C12_15 H12C_15 109.5 . . ?
H12A_15 C12_15 H12C_15 109.5 . . ?
H12B_15 C12_15 H12C_15 109.5 . . ?
C1_16 N1_16 C5_16 118.1 . . ?
C1_16 N1_16 Cu16 127.76(18) . . ?
C5_16 N1_16 Cu16 113.61(18) . . ?
C10_16 N2_16 C6_16 117.4 . . ?
C10_16 N2_16 Cu16 126.73(17) . . ?
C6_16 N2_16 Cu16 114.73(18) . . ?
C3_16 O1_16 C11_16 118.7(2) . . ?
C8_16 O2_16 C12_16 118.9(2) . . ?
N1_16 C1_16 C2_16 123.5 . . ?
N1_16 C1_16 H1_16 118.3 . . ?
C2_16 C1_16 H1_16 118.3 . . ?
C1_16 C2_16 C3_16 118.1 . . ?
C1_16 C2_16 H2_16 120.9 . . ?
C3_16 C2_16 H2_16 121.0 . . ?
O1_16 C3_16 C2_16 114.8 . . ?
O1_16 C3_16 C4_16 125.3 . . ?
C2_16 C3_16 C4_16 119.9 . . ?
C3_16 C4_16 C5_16 117.9 . . ?
C3_16 C4_16 H4_16 121.0 . . ?
C5_16 C4_16 H4_16 121.1 . . ?
N1_16 C5_16 C4_16 122.5 . . ?
N1_16 C5_16 C6_16 114.2 . . ?
C4_16 C5_16 C6_16 123.3 . . ?
N2_16 C6_16 C7_16 123.0 . . ?
N2_16 C6_16 C5_16 113.7 . . ?
C7_16 C6_16 C5_16 123.3 . . ?
C6_16 C7_16 C8_16 118.0 . . ?
C6_16 C7_16 H7_16 120.9 . . ?
C8_16 C7_16 H7_16 121.0 . . ?
O2_16 C8_16 C9_16 115.4 . . ?
O2_16 C8_16 C7_16 125.4 . . ?
C9_16 C8_16 C7_16 119.2 . . ?
C10_16 C9_16 C8_16 118.6 . . ?
C10_16 C9_16 H9_16 120.7 . . ?
C8_16 C9_16 H9_16 120.8 . . ?
N2_16 C10_16 C9_16 123.8 . . ?
N2_16 C10_16 H10_16 118.1 . . ?
C9_16 C10_16 H10_16 118.1 . . ?
O1_16 C11_16 H11A_16 109.5 . . ?
O1_16 C11_16 H11B_16 109.5 . . ?
H11A_16 C11_16 H11B_16 109.5 . . ?
O1_16 C11_16 H11C_16 109.5 . . ?
H11A_16 C11_16 H11C_16 109.5 . . ?
H11B_16 C11_16 H11C_16 109.5 . . ?
O2_16 C12_16 C12_13 125.8(7) . 2_666 ?
O2_16 C12_16 H12A_16 109.5 . . ?
C12_13 C12_16 H12A_16 17.7 2_666 . ?
O2_16 C12_16 H12B_16 109.5 . . ?
C12_13 C12_16 H12B_16 95.4 2_666 . ?
H12A_16 C12_16 H12B_16 109.5 . . ?
O2_16 C12_16 H12C_16 109.5 . . ?
C12_13 C12_16 H12C_16 105.8 2_666 . ?
H12A_16 C12_16 H12C_16 109.5 . . ?
H12B_16 C12_16 H12C_16 109.5 . . ?
C1_17 N1_17 C5_17 118.1 . . ?
C1_17 N1_17 Cu17 128.0(3) . . ?
C5_17 N1_17 Cu17 113.9(3) . . ?
C10_17 N2_17 C6_17 117.4 . . ?
C10_17 N2_17 Cu17 128.9(3) . . ?
C6_17 N2_17 Cu17 113.8(3) . . ?
C3_17 O1_17 C11_17 118.7(2) . . ?
C8_17 O2_17 C12_17 118.8(2) . . ?
N1_17 C1_17 C2_17 123.5 . . ?
N1_17 C1_17 H1_17 118.3 . . ?
C2_17 C1_17 H1_17 118.3 . . ?
C1_17 C2_17 C3_17 118.1 . . ?
C1_17 C2_17 H2_17 120.9 . . ?
C3_17 C2_17 H2_17 121.0 . . ?
O1_17 C3_17 C2_17 114.8 . . ?
O1_17 C3_17 C4_17 125.3 . . ?
C2_17 C3_17 C4_17 119.9 . . ?
C3_17 C4_17 C5_17 117.9 . . ?
C3_17 C4_17 H4_17 121.0 . . ?
C5_17 C4_17 H4_17 121.1 . . ?
N1_17 C5_17 C4_17 122.5 . . ?
N1_17 C5_17 C6_17 114.2 . . ?
C4_17 C5_17 C6_17 123.3 . . ?
N2_17 C6_17 C7_17 123.0 . . ?
N2_17 C6_17 C5_17 113.7 . . ?
C7_17 C6_17 C5_17 123.3 . . ?
C6_17 C7_17 C8_17 118.0 . . ?
C6_17 C7_17 H7_17 120.9 . . ?
C8_17 C7_17 H7_17 121.0 . . ?
O2_17 C8_17 C9_17 115.4 . . ?
O2_17 C8_17 C7_17 125.4 . . ?
C9_17 C8_17 C7_17 119.2 . . ?
C10_17 C9_17 C8_17 118.6 . . ?
C10_17 C9_17 H9_17 120.7 . . ?
C8_17 C9_17 H9_17 120.8 . . ?
N2_17 C10_17 C9_17 123.8 . . ?
N2_17 C10_17 H10_17 118.1 . . ?
C9_17 C10_17 H10_17 118.1 . . ?
O1_17 C11_17 H11A_17 109.5 . . ?
O1_17 C11_17 H11B_17 109.5 . . ?
H11A_17 C11_17 H11B_17 109.5 . . ?
O1_17 C11_17 H11C_17 109.5 . . ?
H11A_17 C11_17 H11C_17 109.5 . . ?
H11B_17 C11_17 H11C_17 109.5 . . ?
O2_17 C12_17 H12A_17 109.5 . . ?
O2_17 C12_17 H12B_17 109.5 . . ?
H12A_17 C12_17 H12B_17 109.5 . . ?
O2_17 C12_17 H12C_17 109.5 . . ?
H12A_17 C12_17 H12C_17 109.5 . . ?
H12B_17 C12_17 H12C_17 109.5 . . ?
C1_18 N1_18 C5_18 118.1 . . ?
C1_18 N1_18 Cu18 128.6(3) . . ?
C5_18 N1_18 Cu18 113.2(3) . . ?
C10_18 N2_18 C6_18 117.4 . . ?
C10_18 N2_18 Cu18 126.0(3) . . ?
C6_18 N2_18 Cu18 116.7(3) . . ?
C3_18 O1_18 C11_18 118.6(2) . . ?
C8_18 O2_18 C12_18 118.7(2) . . ?
N1_18 C1_18 C2_18 123.5 . . ?
N1_18 C1_18 H1_18 118.3 . . ?
C2_18 C1_18 H1_18 118.3 . . ?
C1_18 C2_18 C3_18 118.1 . . ?
C1_18 C2_18 H2_18 120.9 . . ?
C3_18 C2_18 H2_18 121.0 . . ?
O1_18 C3_18 C2_18 114.8 . . ?
O1_18 C3_18 C4_18 125.3 . . ?
C2_18 C3_18 C4_18 119.9 . . ?
C3_18 C4_18 C5_18 117.9 . . ?
C3_18 C4_18 H4_18 121.0 . . ?
C5_18 C4_18 H4_18 121.1 . . ?
N1_18 C5_18 C4_18 122.5 . . ?
N1_18 C5_18 C6_18 114.2 . . ?
C4_18 C5_18 C6_18 123.3 . . ?
N2_18 C6_18 C7_18 123.0 . . ?
N2_18 C6_18 C5_18 113.7 . . ?
C7_18 C6_18 C5_18 123.3 . . ?
C6_18 C7_18 C8_18 118.0 . . ?
C6_18 C7_18 H7_18 120.9 . . ?
C8_18 C7_18 H7_18 121.0 . . ?
O2_18 C8_18 C9_18 115.4 . . ?
O2_18 C8_18 C7_18 125.4 . . ?
C9_18 C8_18 C7_18 119.2 . . ?
C10_18 C9_18 C8_18 118.6 . . ?
C10_18 C9_18 H9_18 120.7 . . ?
C8_18 C9_18 H9_18 120.8 . . ?
N2_18 C10_18 C9_18 123.8 . . ?
N2_18 C10_18 H10_18 118.1 . . ?
C9_18 C10_18 H10_18 118.1 . . ?
O1_18 C11_18 H11A_18 109.5 . . ?
O1_18 C11_18 H11B_18 109.5 . . ?
H11A_18 C11_18 H11B_18 109.5 . . ?
O1_18 C11_18 H11C_18 109.5 . . ?
H11A_18 C11_18 H11C_18 109.5 . . ?
H11B_18 C11_18 H11C_18 109.5 . . ?
O2_18 C12_18 H12A_18 109.5 . . ?
O2_18 C12_18 H12B_18 109.5 . . ?
H12A_18 C12_18 H12B_18 109.5 . . ?
O2_18 C12_18 H12C_18 109.5 . . ?
H12A_18 C12_18 H12C_18 109.5 . . ?
H12B_18 C12_18 H12C_18 109.5 . . ?
C1_19 N1_19 C5_19 118.1 . . ?
C1_19 N1_19 Cu19 126.46(18) . . ?
C5_19 N1_19 Cu19 115.45(18) . . ?
C10_19 N2_19 C6_19 117.4 . . ?
C10_19 N2_19 Cu19 126.82(17) . . ?
C6_19 N2_19 Cu19 115.68(17) . . ?
C3_19 O1_19 C11_19 119.0(2) . . ?
C8_19 O2_19 C12_19 118.8(2) . . ?
N1_19 C1_19 C2_19 123.5 . . ?
N1_19 C1_19 H1_19 118.3 . . ?
C2_19 C1_19 H1_19 118.3 . . ?
C1_19 C2_19 C3_19 118.1 . . ?
C1_19 C2_19 H2_19 120.9 . . ?
C3_19 C2_19 H2_19 121.0 . . ?
O1_19 C3_19 C2_19 114.8 . . ?
O1_19 C3_19 C4_19 125.3 . . ?
C2_19 C3_19 C4_19 119.9 . . ?
C3_19 C4_19 C5_19 117.9 . . ?
C3_19 C4_19 H4_19 121.0 . . ?
C5_19 C4_19 H4_19 121.1 . . ?
N1_19 C5_19 C4_19 122.5 . . ?
N1_19 C5_19 C6_19 114.2 . . ?
C4_19 C5_19 C6_19 123.3 . . ?
N2_19 C6_19 C7_19 123.0 . . ?
N2_19 C6_19 C5_19 113.7 . . ?
C7_19 C6_19 C5_19 123.3 . . ?
C6_19 C7_19 C8_19 118.0 . . ?
C6_19 C7_19 H7_19 120.9 . . ?
C8_19 C7_19 H7_19 121.0 . . ?
O2_19 C8_19 C9_19 115.4 . . ?
O2_19 C8_19 C7_19 125.4 . . ?
C9_19 C8_19 C7_19 119.2 . . ?
C10_19 C9_19 C8_19 118.6 . . ?
C10_19 C9_19 H9_19 120.7 . . ?
C8_19 C9_19 H9_19 120.7 . . ?
N2_19 C10_19 C9_19 123.8 . . ?
N2_19 C10_19 H10_19 118.1 . . ?
C9_19 C10_19 H10_19 118.1 . . ?
O1_19 C11_19 H11A_19 109.5 . . ?
O1_19 C11_19 H11B_19 109.5 . . ?
H11A_19 C11_19 H11B_19 109.5 . . ?
O1_19 C11_19 H11C_19 109.5 . . ?
H11A_19 C11_19 H11C_19 109.5 . . ?
H11B_19 C11_19 H11C_19 109.5 . . ?
O2_19 C12_19 H12A_19 109.5 . . ?
O2_19 C12_19 H12B_19 109.5 . . ?
H12A_19 C12_19 H12B_19 109.5 . . ?
O2_19 C12_19 H12C_19 109.5 . . ?
H12A_19 C12_19 H12C_19 109.5 . . ?
H12B_19 C12_19 H12C_19 109.5 . . ?
C1_20 N1_20 C5_20 118.1 . . ?
C1_20 N1_20 Cu20 125.6(2) . . ?
C5_20 N1_20 Cu20 116.2(2) . . ?
C10_20 N2_20 C6_20 117.4 . . ?
C10_20 N2_20 Cu20 127.8(2) . . ?
C6_20 N2_20 Cu20 114.8(2) . . ?
C3_20 O1_20 C11_20 118.7(2) . . ?
C8_20 O2_20 C12_20 118.8(2) . . ?
N1_20 C1_20 C2_20 123.5 . . ?
N1_20 C1_20 H1_20 118.3 . . ?
C2_20 C1_20 H1_20 118.3 . . ?
C1_20 C2_20 C3_20 118.1 . . ?
C1_20 C2_20 H2_20 120.9 . . ?
C3_20 C2_20 H2_20 121.0 . . ?
O1_20 C3_20 C2_20 114.8 . . ?
O1_20 C3_20 C4_20 125.3 . . ?
C2_20 C3_20 C4_20 119.9 . . ?
C3_20 C4_20 C5_20 117.9 . . ?
C3_20 C4_20 H4_20 121.0 . . ?
C5_20 C4_20 H4_20 121.1 . . ?
N1_20 C5_20 C4_20 122.5 . . ?
N1_20 C5_20 C6_20 114.2 . . ?
C4_20 C5_20 C6_20 123.3 . . ?
N2_20 C6_20 C7_20 123.0 . . ?
N2_20 C6_20 C5_20 113.7 . . ?
C7_20 C6_20 C5_20 123.3 . . ?
C6_20 C7_20 C8_20 118.0 . . ?
C6_20 C7_20 H7_20 120.9 . . ?
C8_20 C7_20 H7_20 121.0 . . ?
O2_20 C8_20 C9_20 115.4 . . ?
O2_20 C8_20 C7_20 125.4 . . ?
C9_20 C8_20 C7_20 119.2 . . ?
C10_20 C9_20 C8_20 118.6 . . ?
C10_20 C9_20 H9_20 120.7 . . ?
C8_20 C9_20 H9_20 120.8 . . ?
N2_20 C10_20 C9_20 123.8 . . ?
N2_20 C10_20 H10_20 118.1 . . ?
C9_20 C10_20 H10_20 118.1 . . ?
O1_20 C11_20 H11A_20 109.5 . . ?
O1_20 C11_20 H11B_20 109.5 . . ?
H11A_20 C11_20 H11B_20 109.5 . . ?
O1_20 C11_20 H11C_20 109.5 . . ?
H11A_20 C11_20 H11C_20 109.5 . . ?
H11B_20 C11_20 H11C_20 109.5 . . ?
O2_20 C12_20 H12A_20 109.5 . . ?
O2_20 C12_20 H12B_20 109.5 . . ?
H12A_20 C12_20 H12B_20 109.5 . . ?
O2_20 C12_20 H12C_20 109.5 . . ?
H12A_20 C12_20 H12C_20 109.5 . . ?
H12B_20 C12_20 H12C_20 109.5 . . ?
C1_21 N1_21 C5_21 118.1 . . ?
C1_21 N1_21 Cu21 127.3(2) . . ?
C5_21 N1_21 Cu21 114.3(2) . . ?
C10_21 N2_21 C6_21 117.4 . . ?
C10_21 N2_21 Cu21 128.2(2) . . ?
C6_21 N2_21 Cu21 113.7(2) . . ?
C3_21 O1_21 C11_21 118.7(2) . . ?
C8_21 O2_21 C12_21 118.9(2) . . ?
N1_21 C1_21 C2_21 123.5 . . ?
N1_21 C1_21 H1_21 118.3 . . ?
C2_21 C1_21 H1_21 118.3 . . ?
C1_21 C2_21 C3_21 118.1 . . ?
C1_21 C2_21 H2_21 120.9 . . ?
C3_21 C2_21 H2_21 121.0 . . ?
O1_21 C3_21 C2_21 114.8 . . ?
O1_21 C3_21 C4_21 125.3 . . ?
C2_21 C3_21 C4_21 119.9 . . ?
C3_21 C4_21 C5_21 117.9 . . ?
C3_21 C4_21 H4_21 121.0 . . ?
C5_21 C4_21 H4_21 121.1 . . ?
N1_21 C5_21 C4_21 122.5 . . ?
N1_21 C5_21 C6_21 114.2 . . ?
C4_21 C5_21 C6_21 123.3 . . ?
N2_21 C6_21 C7_21 123.0 . . ?
N2_21 C6_21 C5_21 113.7 . . ?
C7_21 C6_21 C5_21 123.3 . . ?
C6_21 C7_21 C8_21 118.1 . . ?
C6_21 C7_21 H7_21 120.9 . . ?
C8_21 C7_21 H7_21 121.0 . . ?
O2_21 C8_21 C9_21 115.4 . . ?
O2_21 C8_21 C7_21 125.4 . . ?
C9_21 C8_21 C7_21 119.2 . . ?
C10_21 C9_21 C8_21 118.6 . . ?
C10_21 C9_21 H9_21 120.7 . . ?
C8_21 C9_21 H9_21 120.7 . . ?
N2_21 C10_21 C9_21 123.8 . . ?
N2_21 C10_21 H10_21 118.1 . . ?
C9_21 C10_21 H10_21 118.1 . . ?
O1_21 C11_21 H11A_21 109.5 . . ?
O1_21 C11_21 H11B_21 109.5 . . ?
H11A_21 C11_21 H11B_21 109.5 . . ?
O1_21 C11_21 H11C_21 109.5 . . ?
H11A_21 C11_21 H11C_21 109.5 . . ?
H11B_21 C11_21 H11C_21 109.5 . . ?
O2_21 C12_21 H12A_21 109.5 . . ?
O2_21 C12_21 H12B_21 109.5 . . ?
H12A_21 C12_21 H12B_21 109.5 . . ?
O2_21 C12_21 H12C_21 109.5 . . ?
H12A_21 C12_21 H12C_21 109.5 . . ?
H12B_21 C12_21 H12C_21 109.5 . . ?
C1_22 N1_22 C5_22 118.1 . . ?
C1_22 N1_22 Cu22 127.6(2) . . ?
C5_22 N1_22 Cu22 114.3(2) . . ?
C10_22 N2_22 C6_22 117.4 . . ?
C10_22 N2_22 Cu22 127.5(3) . . ?
C6_22 N2_22 Cu22 115.1(3) . . ?
C3_22 O1_22 C11_22 118.7(2) . . ?
C8_22 O2_22 C12_22 118.7(2) . . ?
N1_22 C1_22 C2_22 123.5 . . ?
N1_22 C1_22 H1_22 118.3 . . ?
C2_22 C1_22 H1_22 118.3 . . ?
C1_22 C2_22 C3_22 118.1 . . ?
C1_22 C2_22 H2_22 120.9 . . ?
C3_22 C2_22 H2_22 121.0 . . ?
O1_22 C3_22 C2_22 114.8 . . ?
O1_22 C3_22 C4_22 125.3 . . ?
C2_22 C3_22 C4_22 119.9 . . ?
C3_22 C4_22 C5_22 117.9 . . ?
C3_22 C4_22 H4_22 121.0 . . ?
C5_22 C4_22 H4_22 121.1 . . ?
N1_22 C5_22 C4_22 122.5 . . ?
N1_22 C5_22 C6_22 114.2 . . ?
C4_22 C5_22 C6_22 123.3 . . ?
N2_22 C6_22 C7_22 123.0 . . ?
N2_22 C6_22 C5_22 113.7 . . ?
C7_22 C6_22 C5_22 123.3 . . ?
C6_22 C7_22 C8_22 118.0 . . ?
C6_22 C7_22 H7_22 120.9 . . ?
C8_22 C7_22 H7_22 121.0 . . ?
O2_22 C8_22 C9_22 115.4 . . ?
O2_22 C8_22 C7_22 125.4 . . ?
C9_22 C8_22 C7_22 119.2 . . ?
C10_22 C9_22 C8_22 118.6 . . ?
C10_22 C9_22 H9_22 120.7 . . ?
C8_22 C9_22 H9_22 120.8 . . ?
N2_22 C10_22 C9_22 123.8 . . ?
N2_22 C10_22 H10_22 118.1 . . ?
C9_22 C10_22 H10_22 118.1 . . ?
O1_22 C11_22 H11A_22 109.5 . . ?
O1_22 C11_22 H11B_22 109.5 . . ?
H11A_22 C11_22 H11B_22 109.5 . . ?
O1_22 C11_22 H11C_22 109.5 . . ?
H11A_22 C11_22 H11C_22 109.5 . . ?
H11B_22 C11_22 H11C_22 109.5 . . ?
O2_22 C12_22 O10 147.5(10) . 2_665 ?
O2_22 C12_22 H12A_22 109.5 . . ?
O10 C12_22 H12A_22 77.0 2_665 . ?
O2_22 C12_22 H12B_22 109.5 . . ?
O10 C12_22 H12B_22 41.8 2_665 . ?
H12A_22 C12_22 H12B_22 109.5 . . ?
O2_22 C12_22 H12C_22 109.5 . . ?
O10 C12_22 H12C_22 97.3 2_665 . ?
H12A_22 C12_22 H12C_22 109.5 . . ?
H12B_22 C12_22 H12C_22 109.5 . . ?
C1_23 N1_23 C5_23 118.1 . . ?
C1_23 N1_23 Cu23 127.3(2) . . ?
C5_23 N1_23 Cu23 114.2(2) . . ?
C10_23 N2_23 C6_23 117.4 . . ?
C10_23 N2_23 Cu23 126.3(2) . . ?
C6_23 N2_23 Cu23 115.4(2) . . ?
C3_23 O1_23 C11_23 118.8(2) . . ?
C8_23 O2_23 C12_23 118.7(2) . . ?
N1_23 C1_23 C2_23 123.5 . . ?
N1_23 C1_23 H1_23 118.3 . . ?
C2_23 C1_23 H1_23 118.3 . . ?
C1_23 C2_23 C3_23 118.1 . . ?
C1_23 C2_23 H2_23 120.9 . . ?
C3_23 C2_23 H2_23 121.0 . . ?
O1_23 C3_23 C2_23 114.8 . . ?
O1_23 C3_23 C4_23 125.3 . . ?
C2_23 C3_23 C4_23 119.9 . . ?
C3_23 C4_23 C5_23 117.9 . . ?
C3_23 C4_23 H4_23 121.0 . . ?
C5_23 C4_23 H4_23 121.1 . . ?
N1_23 C5_23 C4_23 122.5 . . ?
N1_23 C5_23 C6_23 114.2 . . ?
C4_23 C5_23 C6_23 123.3 . . ?
N2_23 C6_23 C7_23 123.0 . . ?
N2_23 C6_23 C5_23 113.7 . . ?
C7_23 C6_23 C5_23 123.3 . . ?
C6_23 C7_23 C8_23 118.0 . . ?
C6_23 C7_23 H7_23 120.9 . . ?
C8_23 C7_23 H7_23 121.0 . . ?
O2_23 C8_23 C9_23 115.4 . . ?
O2_23 C8_23 C7_23 125.4 . . ?
C9_23 C8_23 C7_23 119.2 . . ?
C10_23 C9_23 C8_23 118.6 . . ?
C10_23 C9_23 H9_23 120.7 . . ?
C8_23 C9_23 H9_23 120.8 . . ?
N2_23 C10_23 C9_23 123.8 . . ?
N2_23 C10_23 H10_23 118.1 . . ?
C9_23 C10_23 H10_23 118.1 . . ?
O1_23 C11_23 H11A_23 109.5 . . ?
O1_23 C11_23 H11B_23 109.5 . . ?
H11A_23 C11_23 H11B_23 109.5 . . ?
O1_23 C11_23 H11C_23 109.5 . . ?
H11A_23 C11_23 H11C_23 109.5 . . ?
H11B_23 C11_23 H11C_23 109.5 . . ?
O2_23 C12_23 H12A_23 109.5 . . ?
O2_23 C12_23 H12B_23 109.5 . . ?
H12A_23 C12_23 H12B_23 109.5 . . ?
O2_23 C12_23 H12C_23 109.5 . . ?
H12A_23 C12_23 H12C_23 109.5 . . ?
H12B_23 C12_23 H12C_23 109.5 . . ?
C1_24 N1_24 C5_24 118.1 . . ?
C1_24 N1_24 Cu24 127.92(19) . . ?
C5_24 N1_24 Cu24 114.00(19) . . ?
C10_24 N2_24 C6_24 117.4 . . ?
C10_24 N2_24 Cu24 127.48(18) . . ?
C6_24 N2_24 Cu24 115.03(18) . . ?
C3_24 O1_24 C11_24 118.9(2) . . ?
C8_24 O2_24 C12_24 118.8(2) . . ?
N1_24 C1_24 C2_24 123.5 . . ?
N1_24 C1_24 H1_24 118.3 . . ?
C2_24 C1_24 H1_24 118.3 . . ?
C1_24 C2_24 C3_24 118.1 . . ?
C1_24 C2_24 H2_24 120.9 . . ?
C3_24 C2_24 H2_24 121.0 . . ?
O1_24 C3_24 C2_24 114.8 . . ?
O1_24 C3_24 C4_24 125.3 . . ?
C2_24 C3_24 C4_24 119.9 . . ?
C3_24 C4_24 C5_24 117.9 . . ?
C3_24 C4_24 H4_24 121.0 . . ?
C5_24 C4_24 H4_24 121.1 . . ?
N1_24 C5_24 C4_24 122.5 . . ?
N1_24 C5_24 C6_24 114.2 . . ?
C4_24 C5_24 C6_24 123.3 . . ?
N2_24 C6_24 C7_24 123.0 . . ?
N2_24 C6_24 C5_24 113.7 . . ?
C7_24 C6_24 C5_24 123.3 . . ?
C6_24 C7_24 C8_24 118.0 . . ?
C6_24 C7_24 H7_24 120.9 . . ?
C8_24 C7_24 H7_24 121.0 . . ?
O2_24 C8_24 C9_24 115.4 . . ?
O2_24 C8_24 C7_24 125.4 . . ?
C9_24 C8_24 C7_24 119.2 . . ?
C10_24 C9_24 C8_24 118.6 . . ?
C10_24 C9_24 H9_24 120.7 . . ?
C8_24 C9_24 H9_24 120.8 . . ?
N2_24 C10_24 C9_24 123.8 . . ?
N2_24 C10_24 H10_24 118.1 . . ?
C9_24 C10_24 H10_24 118.1 . . ?
O1_24 C11_24 C2_9 139.1(18) . 1_655 ?
O1_24 C11_24 H11A_24 109.5 . . ?
C2_9 C11_24 H11A_24 74.3 1_655 . ?
O1_24 C11_24 H11B_24 109.5 . . ?
C2_9 C11_24 H11B_24 39.1 1_655 . ?
H11A_24 C11_24 H11B_24 109.5 . . ?
O1_24 C11_24 H11C_24 109.5 . . ?
C2_9 C11_24 H11C_24 107.0 1_655 . ?
H11A_24 C11_24 H11C_24 109.5 . . ?
H11B_24 C11_24 H11C_24 109.5 . . ?
O2_24 C12_24 H12A_24 109.5 . . ?
O2_24 C12_24 H12B_24 109.5 . . ?
H12A_24 C12_24 H12B_24 109.5 . . ?
O2_24 C12_24 H12C_24 109.5 . . ?
H12A_24 C12_24 H12C_24 109.5 . . ?
H12B_24 C12_24 H12C_24 109.5 . . ?
O4_25 Cl1_25 O1_25 109.5 . . ?
O4_25 Cl1_25 O2_25 109.5 . . ?
O1_25 Cl1_25 O2_25 109.5 . . ?
O4_25 Cl1_25 O3_25 109.5 . . ?
O1_25 Cl1_25 O3_25 109.5 . . ?
O2_25 Cl1_25 O3_25 109.5 . . ?
O3_26 Cl1_26 O2_26 109.5 . . ?
O3_26 Cl1_26 O1_26 109.5 . . ?
O2_26 Cl1_26 O1_26 109.5 . . ?
O3_26 Cl1_26 O4_26 109.5 . . ?
O2_26 Cl1_26 O4_26 109.5 . . ?
O1_26 Cl1_26 O4_26 109.5 . . ?
Cl1_26 O3_26 Cu22 138.1(8) . . ?
O4_27 Cl1_27 O3_27 109.5 . . ?
O4_27 Cl1_27 O2_27 109.5 . . ?
O3_27 Cl1_27 O2_27 109.5 . . ?
O4_27 Cl1_27 O1_27 109.5 . . ?
O3_27 Cl1_27 O1_27 109.5 . . ?
O2_27 Cl1_27 O1_27 109.5 . . ?
O2_28 Cl1_28 O4_28 109.5 . . ?
O2_28 Cl1_28 O1_28 109.5 . . ?
O4_28 Cl1_28 O1_28 109.5 . . ?
O2_28 Cl1_28 O3_28 109.5 . . ?
O4_28 Cl1_28 O3_28 109.5 . . ?
O1_28 Cl1_28 O3_28 109.5 . . ?
O3_29 Cl1_29 O4_29 109.5 . . ?
O3_29 Cl1_29 O1_29 109.5 . . ?
O4_29 Cl1_29 O1_29 109.5 . . ?
O3_29 Cl1_29 O2_29 109.5 . . ?
O4_29 Cl1_29 O2_29 109.5 . . ?
O1_29 Cl1_29 O2_29 109.5 . . ?
O4_30 Cl1_30 O1_30 109.5 . . ?
O4_30 Cl1_30 O2_30 109.5 . . ?
O1_30 Cl1_30 O2_30 109.5 . . ?
O4_30 Cl1_30 O3_30 109.5 . . ?
O1_30 Cl1_30 O3_30 109.5 . . ?
O2_30 Cl1_30 O3_30 109.5 . . ?
C1_31 O1_31 Cu1 127.0(12) . . ?
C1_31 O2_31 Cu2 129.8(13) . . ?
C2_31 O3_31 Cu3 130.2(13) . . ?
C2_31 O4_31 Cu4 127.5(12) . . ?
C3_31 O5_31 Cu5 129.8(13) . . ?
C3_31 O6_31 Cu6 127.7(13) . . ?
O2_31 C1_31 O1_31 123.6(17) . . ?
O2_31 C1_31 C4_31 116.7(18) . . ?
O1_31 C1_31 C4_31 118.6(17) . . ?
O3_31 C2_31 O4_31 124.5(18) . . ?
O3_31 C2_31 C6_31 120.2(17) . . ?
O4_31 C2_31 C6_31 114.9(16) . . ?
O5_31 C3_31 O6_31 126.8(18) . . ?
O5_31 C3_31 C8_31 117.3(18) . . ?
O6_31 C3_31 C8_31 115.7(17) . . ?
C5_31 C4_31 C9_31 120.5(17) . . ?
C5_31 C4_31 C1_31 121.1(17) . . ?
C9_31 C4_31 C1_31 118.0(18) . . ?
C6_31 C5_31 C4_31 120.1(17) . . ?
C6_31 C5_31 H5_31 120.0 . . ?
C4_31 C5_31 H5_31 120.0 . . ?
C5_31 C6_31 C7_31 119.6(18) . . ?
C5_31 C6_31 C2_31 117.3(16) . . ?
C7_31 C6_31 C2_31 122.8(17) . . ?
C8_31 C7_31 C6_31 121.1(18) . . ?
C8_31 C7_31 H7_31 119.4 . . ?
C6_31 C7_31 H7_31 119.4 . . ?
C7_31 C8_31 C9_31 119.1(17) . . ?
C7_31 C8_31 C3_31 119.3(17) . . ?
C9_31 C8_31 C3_31 121.5(18) . . ?
C8_31 C9_31 C4_31 119.5(18) . . ?
C8_31 C9_31 H9_31 120.3 . . ?
C4_31 C9_31 H9_31 120.3 . . ?
C1_32 O1_32 Cu1 130.8(13) . . ?
C1_32 O2_32 Cu2 131.0(13) . . ?
C2_32 O3_32 Cu9 115.8(13) . . ?
C2_32 O4_32 Cu10 138.1(14) . . ?
C3_32 O5_32 Cu8 131.7(15) . . ?
C3_32 O6_32 Cu7 122.1(13) . . ?
O2_32 C1_32 O1_32 121.4(18) . . ?
O2_32 C1_32 C4_32 118.7(18) . . ?
O1_32 C1_32 C4_32 119.9(17) . . ?
O4_32 C2_32 O3_32 128.8(19) . . ?
O4_32 C2_32 C6_32 118.8(18) . . ?
O3_32 C2_32 C6_32 112.2(18) . . ?
O5_32 C3_32 O6_32 128.9(19) . . ?
O5_32 C3_32 C8_32 119(2) . . ?
O6_32 C3_32 C8_32 111.1(19) . . ?
C9_32 C4_32 C5_32 123.9(18) . . ?
C9_32 C4_32 C1_32 118.0(18) . . ?
C5_32 C4_32 C1_32 117.9(17) . . ?
C6_32 C5_32 C4_32 115.5(17) . . ?
C6_32 C5_32 H5_32 122.3 . . ?
C4_32 C5_32 H5_32 122.3 . . ?
C5_32 C6_32 C7_32 123.8(18) . . ?
C5_32 C6_32 C2_32 121.1(17) . . ?
C7_32 C6_32 C2_32 114.9(18) . . ?
C8_32 C7_32 C6_32 118.9(19) . . ?
C8_32 C7_32 H7_32 120.5 . . ?
C6_32 C7_32 H7_32 120.5 . . ?
C7_32 C8_32 C9_32 120.4(17) . . ?
C7_32 C8_32 C3_32 118.4(19) . . ?
C9_32 C8_32 C3_32 121.2(18) . . ?
C4_32 C9_32 C8_32 116.5(18) . . ?
C4_32 C9_32 H9_32 121.7 . . ?
C8_32 C9_32 H9_32 121.7 . . ?
C1_33 O1_33 Cu3 134.0(12) . . ?
C1_33 O2_33 Cu4 121.6(11) . . ?
C2_33 O3_33 Cu11 130.1(12) . . ?
C2_33 O4_33 Cu12 125.1(12) . . ?
C3_33 O5_33 Cu10 128.2(12) . . ?
C3_33 O6_33 Cu9 130.1(12) . . ?
O1_33 C1_33 O2_33 125.9(17) . . ?
O1_33 C1_33 C4_33 118.2(17) . . ?
O2_33 C1_33 C4_33 115.0(16) . . ?
O3_33 C2_33 O4_33 121.3(17) . . ?
O3_33 C2_33 C6_33 116.0(17) . . ?
O4_33 C2_33 C6_33 120.9(18) . . ?
O6_33 C3_33 O5_33 124.9(17) . . ?
O6_33 C3_33 C8_33 118.2(16) . . ?
O5_33 C3_33 C8_33 115.4(17) . . ?
C9_33 C4_33 C1_33 120.6(16) . . ?
C9_33 C4_33 C5_33 117.7(16) . . ?
C1_33 C4_33 C5_33 121.2(16) . . ?
C6_33 C5_33 C4_33 119.8(17) . . ?
C6_33 C5_33 H5_33 120.1 . . ?
C4_33 C5_33 H5_33 120.1 . . ?
C5_33 C6_33 C7_33 123.7(17) . . ?
C5_33 C6_33 C2_33 122.3(18) . . ?
C7_33 C6_33 C2_33 113.9(16) . . ?
C6_33 C7_33 C8_33 119.2(16) . . ?
C6_33 C7_33 H7_33 120.4 . . ?
C8_33 C7_33 H7_33 120.4 . . ?
C9_33 C8_33 C3_33 122.2(16) . . ?
C9_33 C8_33 C7_33 115.5(16) . . ?
C3_33 C8_33 C7_33 121.9(16) . . ?
C4_33 C9_33 C8_33 123.9(16) . . ?
C4_33 C9_33 H9_33 118.0 . . ?
C8_33 C9_33 H9_33 118.0 . . ?
C1_34 O1_34 Cu5 126.1(14) . . ?
C1_34 O2_34 Cu6 134.3(13) . . ?
C2_34 O3_34 Cu7 126.8(13) . . ?
C2_34 O4_34 Cu8 130.6(13) . . ?
C3_34 O5_34 Cu12 133.2(15) . . ?
C3_34 O6_34 Cu11 129.2(14) . . ?
O2_34 C1_34 O1_34 124.9(19) . . ?
O2_34 C1_34 C4_34 117.0(18) . . ?
O1_34 C1_34 C4_34 118(2) . . ?
O4_34 C2_34 O3_34 121.5(18) . . ?
O4_34 C2_34 C6_34 121(2) . . ?
O3_34 C2_34 C6_34 117.2(19) . . ?
O6_34 C3_34 O5_34 121(2) . . ?
O6_34 C3_34 C8_34 115.9(19) . . ?
O5_34 C3_34 C8_34 123(2) . . ?
C5_34 C4_34 C9_34 120.9(19) . . ?
C5_34 C4_34 C1_34 121(2) . . ?
C9_34 C4_34 C1_34 117.0(18) . . ?
C4_34 C5_34 C6_34 121(2) . . ?
C4_34 C5_34 H5_34 119.4 . . ?
C6_34 C5_34 H5_34 119.4 . . ?
C7_34 C6_34 C5_34 119.7(18) . . ?
C7_34 C6_34 C2_34 119.0(19) . . ?
C5_34 C6_34 C2_34 121.2(19) . . ?
C6_34 C7_34 C8_34 117.1(18) . . ?
C6_34 C7_34 H7_34 121.4 . . ?
C8_34 C7_34 H7_34 121.4 . . ?
C9_34 C8_34 C7_34 121(2) . . ?
C9_34 C8_34 C3_34 124(2) . . ?
C7_34 C8_34 C3_34 114.7(18) . . ?
C8_34 C9_34 C4_34 119.7(19) . . ?
C8_34 C9_34 H9_34 120.2 . . ?
C4_34 C9_34 H9_34 120.2 . . ?
C1_35 O1_35 Cu13 125.0(10) . . ?
C1_35 O2_35 Cu14 131.7(11) . . ?
C2_35 O3_35 Cu21 126.2(10) . . ?
C2_35 O4_35 Cu22 130.0(10) . . ?
C3_35 O5_35 Cu20 127.2(11) . . ?
C3_35 O6_35 Cu19 133.2(11) . . ?
O2_35 C1_35 O1_35 123.5(14) . . ?
O2_35 C1_35 C4_35 118.3(15) . . ?
O1_35 C1_35 C4_35 118.1(14) . . ?
O3_35 C2_35 O4_35 127.6(15) . . ?
O3_35 C2_35 C6_35 116.7(13) . . ?
O4_35 C2_35 C6_35 115.7(13) . . ?
O6_35 C3_35 O5_35 122.8(15) . . ?
O6_35 C3_35 C8_35 119.9(15) . . ?
O5_35 C3_35 C8_35 116.8(15) . . ?
C5_35 C4_35 C9_35 121.6(14) . . ?
C5_35 C4_35 C1_35 116.3(14) . . ?
C9_35 C4_35 C1_35 122.1(14) . . ?
C4_35 C5_35 C6_35 116.5(14) . . ?
C4_35 C5_35 H5_35 121.7 . . ?
C6_35 C5_35 H5_35 121.7 . . ?
C7_35 C6_35 C5_35 124.1(15) . . ?
C7_35 C6_35 C2_35 119.0(14) . . ?
C5_35 C6_35 C2_35 116.8(13) . . ?
C6_35 C7_35 C8_35 114.4(14) . . ?
C6_35 C7_35 H7_35 122.8 . . ?
C8_35 C7_35 H7_35 122.8 . . ?
C9_35 C8_35 C7_35 126.1(15) . . ?
C9_35 C8_35 C3_35 116.7(15) . . ?
C7_35 C8_35 C3_35 116.7(14) . . ?
C8_35 C9_35 C4_35 117.1(15) . . ?
C8_35 C9_35 H9_35 121.4 . . ?
C4_35 C9_35 H9_35 121.4 . . ?
C1_36 O1_36 Cu13 123.3(11) . . ?
C1_36 O2_36 Cu14 127.6(11) . . ?
C2_36 O3_36 Cu15 133.5(10) . . ?
C2_36 O4_36 Cu16 122.2(10) . . ?
C3_36 O5_36 Cu17 134.9(13) . . ?
C3_36 O6_36 Cu18 127.9(13) . . ?
O2_36 C1_36 O1_36 126.9(16) . . ?
O2_36 C1_36 C4_36 122.0(15) . . ?
O1_36 C1_36 C4_36 111.0(15) . . ?
O4_36 C2_36 O3_36 127.3(14) . . ?
O4_36 C2_36 C6_36 116.5(14) . . ?
O3_36 C2_36 C6_36 115.3(14) . . ?
O5_36 C3_36 O6_36 120.3(18) . . ?
O5_36 C3_36 C8_36 119.6(18) . . ?
O6_36 C3_36 C8_36 120.1(18) . . ?
C9_36 C4_36 C5_36 121.3(16) . . ?
C9_36 C4_36 C1_36 121.9(15) . . ?
C5_36 C4_36 C1_36 116.2(15) . . ?
C6_36 C5_36 C4_36 121.0(16) . . ?
C6_36 C5_36 H5_36 119.5 . . ?
C4_36 C5_36 H5_36 119.5 . . ?
C5_36 C6_36 C7_36 120.1(14) . . ?
C5_36 C6_36 C2_36 123.1(15) . . ?
C7_36 C6_36 C2_36 116.4(14) . . ?
C8_36 C7_36 C6_36 118.9(15) . . ?
C8_36 C7_36 H7_36 120.5 . . ?
C6_36 C7_36 H7_36 120.5 . . ?
C7_36 C8_36 C3_36 119.0(17) . . ?
C7_36 C8_36 C9_36 118.8(16) . . ?
C3_36 C8_36 C9_36 121.3(16) . . ?
C4_36 C9_36 C8_36 119.6(15) . . ?
C4_36 C9_36 H9_36 120.2 . . ?
C8_36 C9_36 H9_36 120.2 . . ?
C1_37 O1_37 Cu15 131.8(10) . . ?
C1_37 O2_37 Cu16 126.3(10) . . ?
C2_37 O3_37 Cu23 133.3(10) . . ?
C2_37 O4_37 Cu24 124.5(10) . . ?
C3_37 O5_37 Cu22 131.4(10) . . ?
C3_37 O6_37 Cu21 121.9(10) . . ?
O1_37 C1_37 O2_37 125.7(14) . . ?
O1_37 C1_37 C4_37 117.7(14) . . ?
O2_37 C1_37 C4_37 116.2(13) . . ?
O3_37 C2_37 O4_37 123.5(13) . . ?
O3_37 C2_37 C6_37 120.9(14) . . ?
O4_37 C2_37 C6_37 115.2(14) . . ?
O6_37 C3_37 O5_37 127.0(15) . . ?
O6_37 C3_37 C8_37 117.4(14) . . ?
O5_37 C3_37 C8_37 115.1(14) . . ?
C9_37 C4_37 C5_37 116.6(14) . . ?
C9_37 C4_37 C1_37 121.6(13) . . ?
C5_37 C4_37 C1_37 121.8(14) . . ?
C4_37 C5_37 C6_37 122.6(14) . . ?
C4_37 C5_37 H5_37 118.7 . . ?
C6_37 C5_37 H5_37 118.7 . . ?
C7_37 C6_37 C5_37 116.9(13) . . ?
C7_37 C6_37 C2_37 124.7(14) . . ?
C5_37 C6_37 C2_37 117.7(14) . . ?
C8_37 C7_37 C6_37 120.6(14) . . ?
C8_37 C7_37 H7_37 119.7 . . ?
C6_37 C7_37 H7_37 119.7 . . ?
C9_37 C8_37 C7_37 121.7(15) . . ?
C9_37 C8_37 C3_37 120.5(14) . . ?
C7_37 C8_37 C3_37 116.6(13) . . ?
C8_37 C9_37 C4_37 121.4(14) . . ?
C8_37 C9_37 H9_37 119.3 . . ?
C4_37 C9_37 H9_37 119.3 . . ?
C1_38 O1_38 Cu17 127.9(13) . . ?
C1_38 O2_38 Cu18 131.9(13) . . ?
C2_38 O3_38 Cu19 129.1(12) . . ?
C2_38 O4_38 Cu20 130.4(11) . . ?
C3_38 O5_38 Cu24 128.8(9) . . ?
C3_38 O6_38 Cu23 131.7(11) . . ?
O2_38 C1_38 O1_38 124.6(18) . . ?
O2_38 C1_38 C4_38 119.2(16) . . ?
O1_38 C1_38 C4_38 116.0(16) . . ?
O3_38 C2_38 O4_38 121.6(14) . . ?
O3_38 C2_38 C6_38 118.7(15) . . ?
O4_38 C2_38 C6_38 119.3(14) . . ?
O6_38 C3_38 O5_38 122.8(13) . . ?
O6_38 C3_38 C8_38 119.4(15) . . ?
O5_38 C3_38 C8_38 117.4(13) . . ?
C5_38 C4_38 C9_38 121.8(16) . . ?
C5_38 C4_38 C1_38 119.8(15) . . ?
C9_38 C4_38 C1_38 118.0(15) . . ?
C6_38 C5_38 C4_38 119.7(15) . . ?
C6_38 C5_38 H5_38 120.1 . . ?
C4_38 C5_38 H5_38 120.1 . . ?
C5_38 C6_38 C7_38 121.2(15) . . ?
C5_38 C6_38 C2_38 120.2(14) . . ?
C7_38 C6_38 C2_38 118.0(15) . . ?
C6_38 C7_38 C8_38 118.6(15) . . ?
C6_38 C7_38 H7_38 120.7 . . ?
C8_38 C7_38 H7_38 120.7 . . ?
C9_38 C8_38 C7_38 123.3(14) . . ?
C9_38 C8_38 C3_38 117.0(14) . . ?
C7_38 C8_38 C3_38 119.4(15) . . ?
C8_38 C9_38 C4_38 115.3(14) . . ?
C8_38 C9_38 H9_38 122.3 . . ?
C4_38 C9_38 H9_38 122.3 . . ?

_refine_diff_density_max         3.220
_refine_diff_density_min         -2.102
_refine_diff_density_rms         0.222


