# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

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

data_eric136_sq
_database_code_depnum_ccdc_archive 'CCDC 1833902'
loop_
_audit_author_name
_audit_author_address
'Glenn Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2019-07-17 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_REFNR01_eric136_sq          
;
PROBLEM: Ratio of reflections to parameters is < 6 for a
RESPONSE: See response THETM01.
;
_vrf_THETM01_eric136_sq          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: As in similar complexes, this compound consistently 
deposits as weakly diffracting crystals.
;
_vrf_PLAT088_eric136_sq          
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.03 Note  
RESPONSE: See response THETM01.
;
_vrf_PLAT341_eric136_sq          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04176 Ang.  
RESPONSE: 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            'C204 H162 Cu12 N12 O48'
_chemical_formula_weight         4311.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   21.265(2)
_cell_length_b                   21.265(2)
_cell_length_c                   69.250(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     27119(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    695
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      39.42

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.792
_exptl_crystal_F_000             6606
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    1.115
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5621
_exptl_absorpt_correction_T_max  0.7499
_exptl_absorpt_process_details   'APEX3 (Bruker, 2007)'
_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            5456
_diffrn_reflns_av_unetI/netI     0.1441
_diffrn_reflns_av_R_equivalents  0.1252
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.914
_diffrn_reflns_theta_max         32.479
_diffrn_reflns_theta_full        32.479
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             2107
_reflns_number_gt                1021
_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    'SHELXT 2014/4 (Sheldrick, 2014)'
_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)+(0.1348P)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         2107
_refine_ls_number_parameters     419
_refine_ls_number_restraints     765
_refine_ls_R_factor_all          0.1543
_refine_ls_R_factor_gt           0.0880
_refine_ls_wR_factor_ref         0.2803
_refine_ls_wR_factor_gt          0.2481
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      0.989
_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 0.4289(2) 0.4626(2) 0.60780(6) 0.0730(18) Uani 1 1 d . U . . .
Cu2 Cu 0.4649(2) 0.3842(2) 0.58660(7) 0.088(2) Uani 1 1 d . . . . .
O1 O 0.4864(9) 0.5413(9) 0.5896(3) 0.077(4) Uani 1 1 d D U . . .
O2 O 0.5173(9) 0.4758(9) 0.5710(3) 0.084(5) Uani 1 1 d D U . . .
O3 O 0.5735(10) 0.9187(9) 0.5897(3) 0.087(5) Uani 1 1 d D U . . .
O4 O 0.6407(10) 1.0170(10) 0.5726(3) 0.091(6) Uani 1 1 d D U . . .
N1 N 0.6901(12) 0.7805(12) 0.5314(3) 0.100(5) Uani 1 1 d D U . . .
C1 C 0.5167(15) 0.5325(16) 0.5771(4) 0.077(5) Uani 1 1 d D U . . .
C2 C 0.6146(15) 0.7237(16) 0.5555(4) 0.087(5) Uani 1 1 d D U . . .
C3 C 0.5684(13) 0.6613(13) 0.5674(4) 0.081(6) Uani 1 1 d D U . . .
H3 H 0.543155 0.666472 0.578020 0.098 Uiso 1 1 calc R U . . .
C4 C 0.5608(14) 0.5944(14) 0.5632(4) 0.079(5) Uani 1 1 d D U . . .
C5 C 0.5981(14) 0.5847(14) 0.5467(4) 0.090(6) Uani 1 1 d D U . . .
H5 H 0.592944 0.538673 0.543784 0.108 Uiso 1 1 calc R U . . .
C6 C 0.6425(14) 0.6471(14) 0.5352(4) 0.093(6) Uani 1 1 d D U . . .
H6 H 0.668553 0.642872 0.524616 0.111 Uiso 1 1 calc R U . . .
C7 C 0.6481(15) 0.7108(16) 0.5390(4) 0.094(5) Uani 1 1 d D U . . .
C8 C 0.6336(15) 0.7932(15) 0.5549(4) 0.092(5) Uani 1 1 d D U . . .
C9 C 0.6160(14) 0.8378(13) 0.5671(4) 0.092(6) Uani 1 1 d D U . . .
H9 H 0.587672 0.814614 0.578222 0.110 Uiso 1 1 calc R U . . .
C10 C 0.6355(15) 0.9102(14) 0.5646(4) 0.086(5) Uani 1 1 d D U . . .
C11 C 0.6873(15) 0.9476(14) 0.5490(4) 0.090(6) Uani 1 1 d D U . . .
H11 H 0.707097 0.998157 0.546799 0.109 Uiso 1 1 calc R U . . .
C12 C 0.7058(15) 0.9077(14) 0.5380(4) 0.102(6) Uani 1 1 d D U . . .
H12 H 0.736958 0.931830 0.527422 0.122 Uiso 1 1 calc R U . . .
C13 C 0.6858(15) 0.8391(16) 0.5403(4) 0.096(5) Uani 1 1 d D U . . .
C14 C 0.6185(17) 0.9582(17) 0.5761(5) 0.086(6) Uani 1 1 d D U . . .
C15 C 0.7461(15) 0.8026(15) 0.5136(4) 0.113(7) Uani 1 1 d D U . . .
H15 H 0.771975 0.856855 0.513127 0.136 Uiso 1 1 calc R U . . .
C16 C 0.7045(16) 0.7783(16) 0.4950(4) 0.137(10) Uani 1 1 d D U . . .
H16A H 0.736826 0.804413 0.484225 0.205 Uiso 1 1 calc R U . . .
H16B H 0.664460 0.788709 0.495367 0.205 Uiso 1 1 calc R U . . .
H16C H 0.684850 0.726030 0.493397 0.205 Uiso 1 1 calc R U . . .
C17 C 0.7999(14) 0.7854(16) 0.5180(4) 0.133(9) Uani 1 1 d D U . . .
H17A H 0.839209 0.807844 0.508531 0.199 Uiso 1 1 calc R U . . .
H17B H 0.779006 0.732563 0.517765 0.199 Uiso 1 1 calc R U . . .
H17C H 0.819303 0.803708 0.530955 0.199 Uiso 1 1 calc R U . . .
O5 O 0.5176(9) 0.4868(8) 0.6221(3) 0.075(4) Uani 1 1 d D U . . .
O6 O 0.5492(9) 0.4185(9) 0.6051(3) 0.089(5) Uani 1 1 d D U . . .
O7 O 0.6732(9) 0.7110(9) 0.7104(3) 0.085(5) Uani 1 1 d D U . . .
O8 O 0.7701(10) 0.7403(10) 0.7289(3) 0.094(6) Uani 1 1 d D U . . .
N2 N 0.7866(11) 0.5297(12) 0.6687(3) 0.094(5) Uani 1 1 d D U . . .
C18 C 0.5565(15) 0.4651(15) 0.6180(4) 0.078(5) Uani 1 1 d D U . . .
C19 C 0.6934(15) 0.5403(13) 0.6591(4) 0.080(5) Uani 1 1 d D U . . .
C20 C 0.6368(13) 0.5275(13) 0.6457(4) 0.079(5) Uani 1 1 d D U . . .
H20 H 0.611028 0.553019 0.647164 0.095 Uiso 1 1 calc R U . . .
C21 C 0.6193(14) 0.4800(13) 0.6309(4) 0.077(5) Uani 1 1 d D U . . .
C22 C 0.6669(13) 0.4514(12) 0.6252(4) 0.083(6) Uani 1 1 d D U . . .
H22 H 0.659663 0.424856 0.613629 0.099 Uiso 1 1 calc R U . . .
C23 C 0.7242(14) 0.4659(13) 0.6382(4) 0.084(5) Uani 1 1 d D U . . .
H23 H 0.754472 0.445773 0.635731 0.101 Uiso 1 1 calc R U . . .
C24 C 0.7361(15) 0.5074(15) 0.6537(5) 0.087(5) Uani 1 1 d D U . . .
C25 C 0.7261(14) 0.5808(14) 0.6742(4) 0.088(5) Uani 1 1 d D U . . .
C26 C 0.7092(14) 0.6247(14) 0.6867(4) 0.092(5) Uani 1 1 d D U . . .
H26 H 0.667114 0.626985 0.683254 0.110 Uiso 1 1 calc R U . . .
C27 C 0.7461(14) 0.6648(15) 0.7033(4) 0.090(5) Uani 1 1 d D U . . .
C28 C 0.8078(13) 0.6574(14) 0.7098(4) 0.092(6) Uani 1 1 d D U . . .
H28A H 0.851895 0.706052 0.709835 0.111 Uiso 1 1 calc R U . . .
H28B H 0.798761 0.639496 0.723302 0.111 Uiso 1 1 calc R U . . .
C29 C 0.8213(15) 0.6118(14) 0.6989(4) 0.097(6) Uani 1 1 d D U . . .
H29 H 0.859120 0.603829 0.703273 0.117 Uiso 1 1 calc R U . . .
C30 C 0.7869(15) 0.5777(15) 0.6830(4) 0.093(5) Uani 1 1 d D U . . .
C31 C 0.7332(17) 0.7127(16) 0.7163(5) 0.089(6) Uani 1 1 d D U . . .
C32 C 0.8315(14) 0.4896(15) 0.6729(4) 0.101(6) Uani 1 1 d D U . . .
H32 H 0.823017 0.462371 0.660457 0.121 Uiso 1 1 calc R U . . .
C33 C 0.7937(14) 0.4289(13) 0.6863(4) 0.111(9) Uani 1 1 d D U . . .
H33A H 0.815019 0.397353 0.685570 0.167 Uiso 1 1 calc R U . . .
H33B H 0.742168 0.400971 0.682829 0.167 Uiso 1 1 calc R U . . .
H33C H 0.798625 0.447592 0.699464 0.167 Uiso 1 1 calc R U . . .
C34 C 0.9050(13) 0.5362(14) 0.6716(4) 0.122(9) Uani 1 1 d D U . . .
H34A H 0.930689 0.515047 0.678280 0.147 Uiso 1 1 calc R U . . .
H34B H 0.917281 0.582664 0.677585 0.147 Uiso 1 1 calc R U . . .
H34C H 0.919566 0.544070 0.657969 0.147 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 O5 1.956(18) . ?
Cu1 O1 1.961(18) . ?
Cu1 O7 1.986(18) 14_456 ?
Cu1 O3 1.989(18) 3_565 ?
Cu1 Cu2 2.606(5) . ?
Cu2 O4 1.944(19) 3_565 ?
Cu2 O8 1.97(2) 14_456 ?
Cu2 O2 2.008(18) . ?
Cu2 O6 2.020(18) . ?
O1 C1 1.15(2) . ?
O2 C1 1.28(2) . ?
O3 C14 1.30(3) . ?
O4 C14 1.12(2) . ?
N1 C7 1.39(3) . ?
N1 C13 1.43(3) . ?
N1 C15 1.62(3) . ?
C1 C4 1.51(3) . ?
C2 C8 1.32(3) . ?
C2 C7 1.45(3) . ?
C2 C3 1.45(3) . ?
C3 C4 1.38(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.47(3) . ?
C5 C6 1.43(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.33(3) . ?
C6 H6 0.9500 . ?
C8 C9 1.45(3) . ?
C8 C13 1.46(3) . ?
C9 C10 1.39(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.46(3) . ?
C10 C14 1.48(3) . ?
C11 C12 1.34(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.31(3) . ?
C12 H12 0.9500 . ?
C15 C17 1.40(3) . ?
C15 C16 1.50(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O5 C18 1.17(2) . ?
O6 C18 1.29(2) . ?
O7 C31 1.32(3) . ?
O8 C31 1.12(2) . ?
N2 C24 1.40(3) . ?
N2 C30 1.41(3) . ?
N2 C32 1.59(3) . ?
C18 C21 1.50(3) . ?
C19 C25 1.31(3) . ?
C19 C20 1.44(3) . ?
C19 C24 1.45(3) . ?
C20 C21 1.35(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.47(3) . ?
C22 C23 1.41(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.33(3) . ?
C23 H23 0.9500 . ?
C25 C26 1.44(3) . ?
C25 C30 1.46(3) . ?
C26 C27 1.41(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.47(3) . ?
C27 C31 1.49(3) . ?
C28 C29 1.37(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.33(3) . ?
C29 H29 0.9500 . ?
C32 C34 1.37(3) . ?
C32 C33 1.46(3) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
O5 Cu1 O1 89.6(7) . . ?
O5 Cu1 O7 88.7(7) . 14_456 ?
O1 Cu1 O7 167.8(7) . 14_456 ?
O5 Cu1 O3 168.0(7) . 3_565 ?
O1 Cu1 O3 88.9(7) . 3_565 ?
O7 Cu1 O3 90.4(7) 14_456 3_565 ?
O5 Cu1 Cu2 84.3(5) . . ?
O1 Cu1 Cu2 85.7(5) . . ?
O7 Cu1 Cu2 82.1(5) 14_456 . ?
O3 Cu1 Cu2 83.7(5) 3_565 . ?
O4 Cu2 O8 88.7(8) 3_565 14_456 ?
O4 Cu2 O2 89.3(8) 3_565 . ?
O8 Cu2 O2 170.2(8) 14_456 . ?
O4 Cu2 O6 168.6(8) 3_565 . ?
O8 Cu2 O6 88.3(8) 14_456 . ?
O2 Cu2 O6 91.7(7) . . ?
O4 Cu2 Cu1 84.3(5) 3_565 . ?
O8 Cu2 Cu1 87.0(5) 14_456 . ?
O2 Cu2 Cu1 83.2(5) . . ?
O6 Cu2 Cu1 84.5(5) . . ?
C1 O1 Cu1 121(2) . . ?
C1 O2 Cu2 118.2(18) . . ?
C14 O3 Cu1 118.1(18) . 2_665 ?
C14 O4 Cu2 124(2) . 2_665 ?
C7 N1 C13 119(2) . . ?
C7 N1 C15 126(2) . . ?
C13 N1 C15 116(2) . . ?
O1 C1 O2 132(3) . . ?
O1 C1 C4 119(3) . . ?
O2 C1 C4 108(2) . . ?
C8 C2 C7 106(3) . . ?
C8 C2 C3 137(3) . . ?
C7 C2 C3 117(3) . . ?
C4 C3 C2 120(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 121(2) . . ?
C3 C4 C1 118(3) . . ?
C5 C4 C1 121(2) . . ?
C6 C5 C4 117(2) . . ?
C6 C5 H5 121.4 . . ?
C4 C5 H5 121.4 . . ?
C7 C6 C5 121(3) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 N1 134(3) . . ?
C6 C7 C2 123(3) . . ?
N1 C7 C2 102(3) . . ?
C2 C8 C9 133(3) . . ?
C2 C8 C13 118(3) . . ?
C9 C8 C13 109(2) . . ?
C10 C9 C8 128(3) . . ?
C10 C9 H9 115.9 . . ?
C8 C9 H9 115.9 . . ?
C9 C10 C11 115(2) . . ?
C9 C10 C14 131(3) . . ?
C11 C10 C14 114(3) . . ?
C12 C11 C10 117(2) . . ?
C12 C11 H11 121.5 . . ?
C10 C11 H11 121.5 . . ?
C13 C12 C11 127(3) . . ?
C13 C12 H12 116.3 . . ?
C11 C12 H12 116.3 . . ?
C12 C13 N1 142(3) . . ?
C12 C13 C8 123(3) . . ?
N1 C13 C8 94(2) . . ?
O4 C14 O3 130(3) . . ?
O4 C14 C10 122(3) . . ?
O3 C14 C10 108(3) . . ?
C17 C15 C16 121(3) . . ?
C17 C15 N1 110(2) . . ?
C16 C15 N1 109(2) . . ?
C17 C15 H15 105.0 . . ?
C16 C15 H15 105.0 . . ?
N1 C15 H15 105.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 O5 Cu1 124(2) . . ?
C18 O6 Cu2 117.5(18) . . ?
C31 O7 Cu1 119.8(19) . 15_556 ?
C31 O8 Cu2 119(2) . 15_556 ?
C24 N2 C30 119(2) . . ?
C24 N2 C32 121(2) . . ?
C30 N2 C32 118(2) . . ?
O5 C18 O6 130(3) . . ?
O5 C18 C21 120(3) . . ?
O6 C18 C21 109(2) . . ?
C25 C19 C20 139(3) . . ?
C25 C19 C24 106(3) . . ?
C20 C19 C24 114(3) . . ?
C21 C20 C19 122(2) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 121(2) . . ?
C20 C21 C18 119(3) . . ?
C22 C21 C18 118(2) . . ?
C23 C22 C21 116(2) . . ?
C23 C22 H22 122.1 . . ?
C21 C22 H22 122.1 . . ?
C24 C23 C22 121(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 N2 133(3) . . ?
C23 C24 C19 125(3) . . ?
N2 C24 C19 102(3) . . ?
C19 C25 C26 133(3) . . ?
C19 C25 C30 119(3) . . ?
C26 C25 C30 107(2) . . ?
C27 C26 C25 129(3) . . ?
C27 C26 H26 115.3 . . ?
C25 C26 H26 115.3 . . ?
C26 C27 C28 116(2) . . ?
C26 C27 C31 132(3) . . ?
C28 C27 C31 112(3) . . ?
C29 C28 C27 115(2) . . ?
C29 C28 H28A 108.5 . . ?
C27 C28 H28A 108.5 . . ?
C29 C28 H28B 108.5 . . ?
C27 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
C30 C29 C28 127(3) . . ?
C30 C29 H29 116.7 . . ?
C28 C29 H29 116.7 . . ?
C29 C30 N2 141(3) . . ?
C29 C30 C25 125(3) . . ?
N2 C30 C25 93(2) . . ?
O8 C31 O7 132(3) . . ?
O8 C31 C27 121(3) . . ?
O7 C31 C27 107(2) . . ?
C34 C32 C33 127(3) . . ?
C34 C32 N2 112(2) . . ?
C33 C32 N2 112(2) . . ?
C34 C32 H32 100.0 . . ?
C33 C32 H32 100.0 . . ?
N2 C32 H32 100.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_refine_diff_density_max         0.246
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.060



####################################################################### 
# 
# 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_eric177_sq
_database_code_depnum_ccdc_archive 'CCDC 1941343'
loop_
_audit_author_name
_audit_author_address
'Glenn Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2019-07-17 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_eric177_sq          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: As seen in similar MOPs, this compound consistently deposits 
as weakly diffraction, multiple crystals. These results represent 
the best of several trials.
;
_vrf_PLAT306_eric177_sq          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O9 Check 
RESPONSE: Oxygen atoms represent disordered solvent molecules most likely 
to be DMA.
;
_vrf_PLAT342_eric177_sq          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02542 Ang.  
RESPONSE: See response to 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            'C828 H612 Mo36 N36 O180'
_chemical_formula_weight         17399.34

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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   26.357(6)
_cell_length_b                   26.357(6)
_cell_length_c                   56.276(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     33857(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9881
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      38.86

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.853
_exptl_crystal_F_000             8784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.083
_exptl_absorpt_coefficient_mu    3.017
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6003
_exptl_absorpt_correction_T_max  0.7188
_exptl_absorpt_process_details   'APEX3 (Bruker, 2007)'
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            21630
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.089
_diffrn_reflns_theta_max         38.861
_diffrn_reflns_theta_full        38.861
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             4176
_reflns_number_gt                3407
_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)+(0.2000P)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         4176
_refine_ls_number_parameters     521
_refine_ls_number_restraints     887
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0949
_refine_ls_wR_factor_ref         0.3180
_refine_ls_wR_factor_gt          0.3060
_refine_ls_goodness_of_fit_ref   1.356
_refine_ls_restrained_S_all      1.258
_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 0.07743(6) 0.25900(5) 0.42135(2) 0.0671(9) Uani 1 1 d . . . . .
Mo2 Mo 0.09935(6) 0.33317(5) 0.39959(2) 0.0673(9) Uani 1 1 d . . . . .
O1 O 0.1253(4) 0.2332(4) 0.39889(18) 0.077(3) Uani 1 1 d . U . . .
O2 O 0.1500(4) 0.3145(4) 0.37691(17) 0.075(3) Uani 1 1 d . U . . .
O3 O 0.2076(4) 0.0005(4) 0.40147(19) 0.079(3) Uani 1 1 d . U . . .
O4 O 0.2625(4) -0.0235(4) 0.37776(18) 0.081(3) Uani 1 1 d . U . . .
O5 O 0.0304(4) 0.2812(4) 0.44539(17) 0.068(3) Uani 1 1 d . U . . .
O6 O 0.0538(4) 0.3595(4) 0.42277(16) 0.068(3) Uani 1 1 d . U . . .
O7 O -0.1537(3) 0.1520(4) 0.55739(15) 0.056(3) Uani 1 1 d . U . . .
O8 O -0.2083(4) 0.1751(4) 0.58009(17) 0.068(3) Uani 1 1 d . U . . .
O9 O 0.1340(5) 0.4428(6) 0.3841(3) 0.160(6) Uani 1 1 d . . . . .
O10 O 0.0523(6) 0.1629(6) 0.4466(3) 0.183(6) Uani 1 1 d . . . . .
N1 N 0.3162(6) 0.2218(6) 0.3329(2) 0.096(4) Uani 1 1 d . U . . .
N2 N -0.1069(6) 0.3841(6) 0.5028(3) 0.102(4) Uani 1 1 d . U . . .
C1 C 0.1529(7) 0.2666(7) 0.3819(3) 0.077(4) Uani 1 1 d . U . . .
C2 C 0.2411(7) 0.1973(7) 0.3604(3) 0.086(5) Uani 1 1 d . U . . .
C3 C 0.2000(7) 0.2059(7) 0.3720(3) 0.095(5) Uani 1 1 d . U . . .
H3 H 0.175977 0.178359 0.383698 0.114 Uiso 1 1 calc R U . . .
C4 C 0.1922(7) 0.2542(7) 0.3671(3) 0.088(5) Uani 1 1 d . U . . .
C5 C 0.2297(7) 0.2947(7) 0.3495(3) 0.094(5) Uani 1 1 d . U . . .
H5 H 0.226740 0.328824 0.347015 0.113 Uiso 1 1 calc R U . . .
C6 C 0.2700(7) 0.2886(7) 0.3358(3) 0.100(5) Uani 1 1 d . U . . .
H6 H 0.291189 0.314425 0.323147 0.120 Uiso 1 1 calc R U . . .
C7 C 0.2772(8) 0.2388(7) 0.3427(3) 0.095(5) Uani 1 1 d . U . . .
C8 C 0.2584(7) 0.1531(7) 0.3615(3) 0.091(5) Uani 1 1 d . U . . .
C9 C 0.2385(7) 0.1014(7) 0.3734(3) 0.096(5) Uani 1 1 d . U . . .
H9 H 0.206484 0.089379 0.383985 0.115 Uiso 1 1 calc R U . . .
C10 C 0.2627(7) 0.0660(7) 0.3707(3) 0.089(5) Uani 1 1 d . U . . .
C11 C 0.3100(8) 0.0860(7) 0.3526(3) 0.098(5) Uani 1 1 d . U . . .
H11 H 0.325955 0.061276 0.349647 0.118 Uiso 1 1 calc R U . . .
C12 C 0.3320(7) 0.1359(7) 0.3400(3) 0.097(5) Uani 1 1 d . U . . .
H12 H 0.362220 0.145927 0.328614 0.116 Uiso 1 1 calc R U . . .
C13 C 0.3090(7) 0.1725(8) 0.3442(3) 0.087(5) Uani 1 1 d . U . . .
C14 C 0.2450(7) 0.0115(7) 0.3840(3) 0.076(4) Uani 1 1 d . U . . .
C15 C 0.4215(7) 0.2804(6) 0.3236(2) 0.152(7) Uani 1 1 d G U . . .
H15 H 0.429760 0.270023 0.338664 0.182 Uiso 1 1 calc R U . . .
C16 C 0.4670(5) 0.3170(7) 0.3085(3) 0.181(9) Uani 1 1 d G U . . .
H16 H 0.506516 0.331590 0.313331 0.217 Uiso 1 1 calc R U . . .
C17 C 0.4549(6) 0.3321(6) 0.2865(3) 0.171(8) Uani 1 1 d DG U . . .
C18 C 0.3971(7) 0.3107(6) 0.2795(2) 0.145(7) Uani 1 1 d G U . . .
H18 H 0.388841 0.321073 0.264376 0.174 Uiso 1 1 calc R U . . .
C19 C 0.3516(5) 0.2741(6) 0.2945(3) 0.125(6) Uani 1 1 d G U . . .
H19 H 0.312084 0.259505 0.289708 0.150 Uiso 1 1 calc R U . . .
C20 C 0.3637(6) 0.2590(5) 0.3166(2) 0.111(6) Uani 1 1 d G U . . .
C21 C 0.5059(11) 0.3750(11) 0.2669(4) 0.209(10) Uani 1 1 d D U . . .
H21 H 0.544838 0.393116 0.275045 0.251 Uiso 1 1 calc R U . . .
C22 C 0.5079(14) 0.3401(13) 0.2458(5) 0.276(15) Uani 1 1 d D U . . .
H22A H 0.484135 0.342059 0.232848 0.415 Uiso 1 1 calc R U . . .
H22B H 0.492347 0.299136 0.250524 0.415 Uiso 1 1 calc R U . . .
H22C H 0.548513 0.356527 0.240461 0.415 Uiso 1 1 calc R U . . .
C23 C 0.4968(15) 0.4235(12) 0.2579(5) 0.287(16) Uani 1 1 d D U . . .
H23A H 0.520324 0.458936 0.267384 0.430 Uiso 1 1 calc R U . . .
H23B H 0.455316 0.411798 0.259232 0.430 Uiso 1 1 calc R U . . .
H23C H 0.508966 0.431567 0.241226 0.430 Uiso 1 1 calc R U . . .
C24 C 0.0268(6) 0.3264(7) 0.4430(3) 0.072(4) Uani 1 1 d . U . . .
C25 C -0.0676(7) 0.3290(7) 0.4923(3) 0.087(5) Uani 1 1 d . U . . .
C26 C -0.0346(7) 0.3114(7) 0.4781(3) 0.087(5) Uani 1 1 d . U . . .
H26 H -0.032253 0.277524 0.481926 0.105 Uiso 1 1 calc R U . . .
C27 C -0.0054(6) 0.3462(6) 0.4580(3) 0.074(4) Uani 1 1 d . U . . .
C28 C -0.0096(7) 0.3955(7) 0.4518(3) 0.088(5) Uani 1 1 d . U . . .
H28 H 0.009780 0.417325 0.437940 0.105 Uiso 1 1 calc R U . . .
C29 C -0.0415(7) 0.4119(7) 0.4655(3) 0.099(5) Uani 1 1 d . U . . .
H29 H -0.045410 0.444874 0.461617 0.119 Uiso 1 1 calc R U . . .
C30 C -0.0685(8) 0.3776(7) 0.4859(3) 0.095(5) Uani 1 1 d . U . . .
C31 C -0.1014(7) 0.3049(7) 0.5142(3) 0.083(4) Uani 1 1 d . U . . .
C32 C -0.1181(7) 0.2542(7) 0.5282(3) 0.082(5) Uani 1 1 d . U . . .
H32 H -0.103156 0.229002 0.524450 0.098 Uiso 1 1 calc R U . . .
C33 C -0.1547(6) 0.2412(6) 0.5467(3) 0.074(4) Uani 1 1 d . U . . .
C34 C -0.1774(7) 0.2780(7) 0.5533(3) 0.097(5) Uani 1 1 d . U . . .
H34 H -0.200364 0.270338 0.567268 0.116 Uiso 1 1 calc R U . . .
C35 C -0.1644(7) 0.3279(7) 0.5381(3) 0.090(5) Uani 1 1 d . U . . .
H35 H -0.181587 0.351612 0.540676 0.108 Uiso 1 1 calc R U . . .
C36 C -0.1265(8) 0.3384(7) 0.5201(3) 0.094(5) Uani 1 1 d . U . . .
C37 C -0.1701(7) 0.1893(7) 0.5617(3) 0.072(4) Uani 1 1 d . U . . .
C38 C -0.1642(7) 0.4231(6) 0.4843(3) 0.209(9) Uani 1 1 d G U . . .
H38 H -0.179157 0.391219 0.473502 0.250 Uiso 1 1 calc R U . . .
C39 C -0.1824(6) 0.4642(7) 0.4829(3) 0.203(9) Uani 1 1 d G U . . .
H39 H -0.209752 0.460490 0.471009 0.244 Uiso 1 1 calc R U . . .
C40 C -0.1606(7) 0.5109(6) 0.4987(3) 0.145(7) Uani 1 1 d DG U . . .
C41 C -0.1206(7) 0.5164(6) 0.5161(3) 0.194(9) Uani 1 1 d G U . . .
H41 H -0.105708 0.548256 0.526917 0.233 Uiso 1 1 calc R U . . .
C42 C -0.1024(6) 0.4752(7) 0.5176(3) 0.174(8) Uani 1 1 d G U . . .
H42 H -0.075113 0.478986 0.529410 0.208 Uiso 1 1 calc R U . . .
C43 C -0.1243(6) 0.4286(6) 0.5017(3) 0.119(6) Uani 1 1 d G U . . .
C44 C -0.1801(9) 0.5600(8) 0.4956(4) 0.144(7) Uani 1 1 d D U . . .
H44 H -0.206901 0.553961 0.509272 0.173 Uiso 1 1 calc R U . . .
C45 C -0.2138(12) 0.5557(12) 0.4740(5) 0.226(12) Uani 1 1 d D U . . .
H45A H -0.190949 0.557902 0.459888 0.339 Uiso 1 1 calc R U . . .
H45B H -0.222109 0.588046 0.473684 0.339 Uiso 1 1 calc R U . . .
H45C H -0.250810 0.518302 0.473982 0.339 Uiso 1 1 calc R U . . .
C46 C -0.1292(9) 0.6198(9) 0.4987(5) 0.209(11) Uani 1 1 d D U . . .
H46A H -0.096173 0.623726 0.489256 0.313 Uiso 1 1 calc R U . . .
H46B H -0.117971 0.626318 0.515535 0.313 Uiso 1 1 calc R U . . .
H46C H -0.139683 0.648737 0.493439 0.313 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 O7 2.096(8) 11_556 ?
Mo1 O5 2.105(9) . ?
Mo1 O1 2.123(10) . ?
Mo1 Mo2 2.1272(17) . ?
Mo1 O3 2.128(10) 2 ?
Mo2 O2 2.076(10) . ?
Mo2 O8 2.099(8) 11_556 ?
Mo2 O6 2.112(9) . ?
Mo2 O4 2.138(11) 2 ?
O1 C1 1.257(16) . ?
O2 C1 1.333(16) . ?
O3 C14 1.319(17) . ?
O4 C14 1.267(16) . ?
O5 C24 1.250(15) . ?
O6 C24 1.393(16) . ?
O7 C37 1.279(15) . ?
O8 C37 1.358(16) . ?
N1 C13 1.371(18) . ?
N1 C7 1.422(19) . ?
N1 C20 1.466(15) . ?
N2 C36 1.431(19) . ?
N2 C43 1.457(15) . ?
N2 C30 1.459(19) . ?
C1 C4 1.49(2) . ?
C2 C3 1.378(19) . ?
C2 C7 1.43(2) . ?
C2 C8 1.45(2) . ?
C3 C4 1.414(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.428(19) . ?
C5 C6 1.386(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.47(2) . ?
C6 H6 0.9500 . ?
C8 C9 1.37(2) . ?
C8 C13 1.51(2) . ?
C9 C10 1.376(18) . ?
C9 H9 0.9500 . ?
C10 C14 1.47(2) . ?
C10 C11 1.49(2) . ?
C11 C12 1.345(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.39(2) . ?
C12 H12 0.9500 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 C21 1.666(19) . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C21 C23 1.503(18) . ?
C21 C22 1.519(18) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C27 1.467(19) . ?
C25 C30 1.34(2) . ?
C25 C26 1.42(2) . ?
C25 C31 1.47(2) . ?
C26 C27 1.415(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.403(18) . ?
C28 C29 1.366(18) . ?
C28 H28 0.9500 . ?
C29 C30 1.41(2) . ?
C29 H29 0.9500 . ?
C31 C36 1.38(2) . ?
C31 C32 1.42(2) . ?
C32 C33 1.342(18) . ?
C32 H32 0.9500 . ?
C33 C34 1.418(18) . ?
C33 C37 1.48(2) . ?
C34 C35 1.461(19) . ?
C34 H34 0.9500 . ?
C35 C36 1.349(19) . ?
C35 H35 0.9500 . ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C38 H38 0.9500 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 C41 1.3900 . ?
C40 C44 1.623(18) . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C44 C45 1.480(17) . ?
C44 C46 1.483(17) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
O7 Mo1 O5 88.8(3) 11_556 . ?
O7 Mo1 O1 89.7(3) 11_556 . ?
O5 Mo1 O1 176.2(3) . . ?
O7 Mo1 Mo2 92.5(2) 11_556 . ?
O5 Mo1 Mo2 92.4(2) . . ?
O1 Mo1 Mo2 91.2(2) . . ?
O7 Mo1 O3 176.3(3) 11_556 2 ?
O5 Mo1 O3 90.2(3) . 2 ?
O1 Mo1 O3 91.0(4) . 2 ?
Mo2 Mo1 O3 91.1(3) . 2 ?
O2 Mo2 O8 87.9(3) . 11_556 ?
O2 Mo2 O6 175.2(3) . . ?
O8 Mo2 O6 88.5(3) 11_556 . ?
O2 Mo2 Mo1 92.7(2) . . ?
O8 Mo2 Mo1 90.1(3) 11_556 . ?
O6 Mo2 Mo1 90.5(2) . . ?
O2 Mo2 O4 91.9(3) . 2 ?
O8 Mo2 O4 177.0(4) 11_556 2 ?
O6 Mo2 O4 91.5(3) . 2 ?
Mo1 Mo2 O4 92.9(3) . 2 ?
C1 O1 Mo1 117.2(10) . . ?
C1 O2 Mo2 116.3(9) . . ?
C14 O3 Mo1 116.7(9) . 3 ?
C14 O4 Mo2 115.8(10) . 3 ?
C24 O5 Mo1 122.1(10) . . ?
C24 O6 Mo2 119.6(8) . . ?
C37 O7 Mo1 121.1(10) . 12_556 ?
C37 O8 Mo2 121.2(9) . 12_556 ?
C13 N1 C7 109.9(14) . . ?
C13 N1 C20 126.4(13) . . ?
C7 N1 C20 122.7(13) . . ?
C36 N2 C43 125.3(14) . . ?
C36 N2 C30 109.0(14) . . ?
C43 N2 C30 125.7(13) . . ?
O1 C1 O2 122.5(14) . . ?
O1 C1 C4 119.6(15) . . ?
O2 C1 C4 117.8(15) . . ?
C3 C2 C7 118.7(15) . . ?
C3 C2 C8 134.6(16) . . ?
C7 C2 C8 106.7(15) . . ?
C2 C3 C4 122.4(16) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C5 116.8(14) . . ?
C3 C4 C1 121.3(15) . . ?
C5 C4 C1 121.3(14) . . ?
C6 C5 C4 125.6(14) . . ?
C6 C5 H5 117.2 . . ?
C4 C5 H5 117.2 . . ?
C5 C6 C7 114.0(14) . . ?
C5 C6 H6 123.0 . . ?
C7 C6 H6 123.0 . . ?
N1 C7 C2 109.6(14) . . ?
N1 C7 C6 128.2(15) . . ?
C2 C7 C6 122.2(15) . . ?
C9 C8 C2 134.7(16) . . ?
C9 C8 C13 119.0(15) . . ?
C2 C8 C13 106.2(14) . . ?
C8 C9 C10 123.1(16) . . ?
C8 C9 H9 118.5 . . ?
C10 C9 H9 118.5 . . ?
C9 C10 C14 125.4(16) . . ?
C9 C10 C11 115.1(15) . . ?
C14 C10 C11 119.5(14) . . ?
C12 C11 C10 125.6(15) . . ?
C12 C11 H11 117.2 . . ?
C10 C11 H11 117.2 . . ?
C11 C12 C13 117.5(16) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 H12 121.2 . . ?
N1 C13 C12 132.3(16) . . ?
N1 C13 C8 107.4(14) . . ?
C12 C13 C8 119.4(15) . . ?
O4 C14 O3 123.3(15) . . ?
O4 C14 C10 121.1(16) . . ?
O3 C14 C10 115.5(14) . . ?
C16 C15 C20 120.0 . . ?
C16 C15 H15 120.0 . . ?
C20 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 C21 124.1(14) . . ?
C18 C17 C21 115.9(14) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 N1 120.8(12) . . ?
C15 C20 N1 119.2(12) . . ?
C23 C21 C22 109(2) . . ?
C23 C21 C17 112.5(19) . . ?
C22 C21 C17 111(2) . . ?
C23 C21 H21 108.0 . . ?
C22 C21 H21 108.0 . . ?
C17 C21 H21 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O5 C24 O6 115.3(13) . . ?
O5 C24 C27 127.5(15) . . ?
O6 C24 C27 117.0(13) . . ?
C30 C25 C26 117.7(16) . . ?
C30 C25 C31 110.1(15) . . ?
C26 C25 C31 132.1(15) . . ?
C27 C26 C25 117.5(15) . . ?
C27 C26 H26 121.2 . . ?
C25 C26 H26 121.2 . . ?
C28 C27 C26 122.1(14) . . ?
C28 C27 C24 120.7(14) . . ?
C26 C27 C24 117.1(14) . . ?
C29 C28 C27 119.8(15) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 116.8(15) . . ?
C28 C29 H29 121.6 . . ?
C30 C29 H29 121.6 . . ?
C25 C30 C29 126.0(17) . . ?
C25 C30 N2 106.3(15) . . ?
C29 C30 N2 127.6(15) . . ?
C36 C31 C32 116.5(16) . . ?
C36 C31 C25 107.8(15) . . ?
C32 C31 C25 135.3(15) . . ?
C33 C32 C31 121.1(15) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 121.6(15) . . ?
C32 C33 C37 120.5(14) . . ?
C34 C33 C37 117.8(15) . . ?
C33 C34 C35 118.2(14) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
C36 C35 C34 116.3(14) . . ?
C36 C35 H35 121.9 . . ?
C34 C35 H35 121.9 . . ?
C35 C36 C31 126.1(17) . . ?
C35 C36 N2 127.2(16) . . ?
C31 C36 N2 106.7(16) . . ?
O7 C37 O8 115.0(14) . . ?
O7 C37 C33 123.9(15) . . ?
O8 C37 C33 120.8(14) . . ?
C39 C38 C43 120.0 . . ?
C39 C38 H38 120.0 . . ?
C43 C38 H38 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 C44 121.2(13) . . ?
C39 C40 C44 118.7(13) . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C38 120.0 . . ?
C42 C43 N2 121.8(12) . . ?
C38 C43 N2 118.2(12) . . ?
C45 C44 C46 112(2) . . ?
C45 C44 C40 116.4(17) . . ?
C46 C44 C40 110.8(16) . . ?
C45 C44 H44 105.7 . . ?
C46 C44 H44 105.7 . . ?
C40 C44 H44 105.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

_refine_diff_density_max         0.829
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.100



####################################################################### 
# 
# 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_eric160_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1941345'
loop_
_audit_author_name
_audit_author_address
'Glenn Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2019-07-17 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_eric160_a_sq        
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: As seen in similar MOPs, this compound consistently
deposits as weakly diffracting, multiple crystals. These results
represent the best of several trials.
;
_vrf_RINTA01_eric160_a_sq        
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: See response to THETM01. We have
opted to integrate high in 2theta despite the 
inclusion of more noise in the data in an
effort to resolve more detail in the structure.
;
_vrf_PLAT020_eric160_a_sq        
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.194 Report
RESPONSE: See response RINTA01.
;
_vrf_PLAT342_eric160_a_sq        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03443 Ang.  
RESPONSE: See response to 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            'C242 H146 Mo12 N16 O54'
_chemical_formula_weight         5293.02

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'
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'
H H 0.0000 0.0000 '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                   59.221(4)
_cell_length_b                   23.4873(15)
_cell_length_c                   41.898(2)
_cell_angle_alpha                90
_cell_angle_beta                 125.318(3)
_cell_angle_gamma                90
_cell_volume                     47551(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5971
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      51.26

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.739
_exptl_crystal_F_000             10584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.828
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4799
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_process_details   'APEX3 (Bruker, 2007)'
_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            103460
_diffrn_reflns_av_unetI/netI     0.1264
_diffrn_reflns_av_R_equivalents  0.1942
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.828
_diffrn_reflns_theta_max         44.695
_diffrn_reflns_theta_full        44.695
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             18700
_reflns_number_gt                10264
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.1558P)²+665.6382P] 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         18700
_refine_ls_number_parameters     1461
_refine_ls_number_restraints     2568
_refine_ls_R_factor_all          0.1508
_refine_ls_R_factor_gt           0.0929
_refine_ls_wR_factor_ref         0.3044
_refine_ls_wR_factor_gt          0.2457
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      0.949
_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 0.36466(3) 0.41091(6) 0.51564(4) 0.0586(5) Uani 1 1 d . . . . .
Mo2 Mo 0.39700(3) 0.45356(6) 0.51836(4) 0.0577(5) Uani 1 1 d . . . . .
Mo3 Mo 0.14947(3) 0.44598(6) 0.34263(4) 0.0562(5) Uani 1 1 d . . . . .
Mo4 Mo 0.12034(3) 0.50192(6) 0.29869(4) 0.0565(5) Uani 1 1 d . . . . .
Mo5 Mo 0.23626(3) 0.05583(6) 0.34822(4) 0.0592(5) Uani 1 1 d . . . . .
Mo6 Mo 0.23383(3) 0.00153(6) 0.30643(4) 0.0560(5) Uani 1 1 d . . . . .
O1 O 0.3349(2) 0.4655(4) 0.4705(3) 0.047(3) Uani 1 1 d . U . . .
O2 O 0.3687(2) 0.5094(4) 0.4736(3) 0.048(3) Uani 1 1 d . U . . .
O3 O 0.1818(2) 0.4899(4) 0.3461(3) 0.044(2) Uani 1 1 d . U . . .
O4 O 0.1516(3) 0.5470(4) 0.3001(3) 0.050(3) Uani 1 1 d . U . . .
O5 O 0.3593(2) 0.3545(4) 0.4724(3) 0.048(3) Uani 1 1 d . U . . .
O6 O 0.3930(2) 0.3997(4) 0.4748(3) 0.043(2) Uani 1 1 d . U . . .
O7 O 0.2687(2) 0.1042(4) 0.3535(3) 0.051(3) Uani 1 1 d . U . . .
O8 O 0.2657(2) 0.0477(4) 0.3091(3) 0.046(3) Uani 1 1 d . U . . .
O9 O 0.3925(3) 0.3529(4) 0.5592(3) 0.055(3) Uani 1 1 d . U . . .
O10 O 0.4267(2) 0.3968(4) 0.5622(3) 0.053(3) Uani 1 1 d . U . . .
O11 O 0.3819(2) 0.0991(4) 0.6581(3) 0.039(2) Uani 1 1 d . U . . .
O12 O 0.4118(2) 0.0414(4) 0.7034(3) 0.050(3) Uani 1 1 d . U . . .
O13 O 0.3674(2) 0.4650(4) 0.5580(3) 0.051(3) Uani 1 1 d . U . . .
O14 O 0.4013(2) 0.5097(4) 0.5611(3) 0.053(3) Uani 1 1 d . U . . .
O15 O 0.2960(2) 0.4881(4) 0.6543(3) 0.040(3) Uani 1 1 d . U . . .
O16 O 0.2987(2) 0.5454(4) 0.6982(3) 0.042(3) Uani 1 1 d . U . . .
O17 O 0.1473(2) 0.3913(4) 0.3011(3) 0.045(3) Uani 1 1 d . U . . .
O18 O 0.1172(2) 0.4499(4) 0.2548(3) 0.044(3) Uani 1 1 d . U . . .
O19 O 0.2081(2) 0.1140(4) 0.3050(3) 0.056(3) Uani 1 1 d . U . . .
O20 O 0.2051(2) 0.0568(4) 0.2609(3) 0.051(3) Uani 1 1 d . U . . .
O21 O 0.2653(2) 0.0021(4) 0.3945(3) 0.052(3) Uani 1 1 d . U . . .
O22 O 0.2621(2) -0.0549(4) 0.3502(3) 0.045(3) Uani 1 1 d . U . . .
O23 O 0.3469(2) 0.0030(4) 0.6132(3) 0.051(3) Uani 1 1 d . U . . .
O24 O 0.3771(2) -0.0564(4) 0.6589(3) 0.052(3) Uani 1 1 d . U . . .
O25 O 0.4354(3) 0.5028(5) 0.5234(4) 0.100(4) Uani 1 1 d . . . . .
O26 O 0.0831(3) 0.5577(4) 0.2424(4) 0.093(4) Uani 1 1 d . . . . .
O27 O 0.2332(3) -0.0622(4) 0.2617(3) 0.069(3) Uani 1 1 d . U . . .
N1 N 0.2646(4) 0.6355(6) 0.3318(5) 0.074(4) Uani 1 1 d . U . . .
N2 N 0.3595(3) 0.2196(6) 0.3430(4) 0.069(3) Uani 1 1 d . U . . .
N3 N 0.4895(5) 0.1885(11) 0.6762(8) 0.171(7) Uani 1 1 d . U . . .
N4 N 0.3877(4) 0.6536(6) 0.6780(5) 0.085(4) Uani 1 1 d . U . . .
N5 N 0.1315(4) 0.2659(6) 0.1571(5) 0.078(4) Uani 1 1 d . U . . .
N6 N 0.3461(4) -0.1902(6) 0.5067(5) 0.079(4) Uani 1 1 d . U . . .
N7 N 0.2244(4) -0.0619(7) 0.2037(5) 0.101(4) Uani 1 1 d . U . . .
N8 N 0.2145(4) -0.1390(8) 0.2252(5) 0.108(5) Uani 1 1 d . U . . .
C1 C 0.3434(4) 0.5031(7) 0.4574(5) 0.056(4) Uani 1 1 d . U . . .
C2 C 0.2960(4) 0.5327(7) 0.4081(5) 0.054(4) Uani 1 1 d . U . . .
H2 H 0.289761 0.504068 0.417281 0.064 Uiso 1 1 calc R U . . .
C3 C 0.3238(4) 0.5385(7) 0.4255(5) 0.055(4) Uani 1 1 d . U . . .
C4 C 0.3325(4) 0.5799(7) 0.4097(5) 0.064(4) Uani 1 1 d . U . . .
H4 H 0.351621 0.582908 0.420360 0.077 Uiso 1 1 calc R U . . .
C5 C 0.3141(4) 0.6157(7) 0.3797(5) 0.068(4) Uani 1 1 d . U . . .
H5 H 0.320646 0.644916 0.371337 0.082 Uiso 1 1 calc R U . . .
C6 C 0.2862(5) 0.6091(8) 0.3618(6) 0.068(4) Uani 1 1 d . U . . .
C7 C 0.2759(4) 0.5688(7) 0.3763(5) 0.058(4) Uani 1 1 d . U . . .
C8 C 0.2465(4) 0.5705(6) 0.3523(5) 0.055(4) Uani 1 1 d . U . . .
C9 C 0.2256(4) 0.5460(7) 0.3511(5) 0.059(4) Uani 1 1 d . U . . .
H9 H 0.229752 0.516735 0.369382 0.071 Uiso 1 1 calc R U . . .
C10 C 0.1991(4) 0.5610(7) 0.3253(5) 0.053(4) Uani 1 1 d . U . . .
C11 C 0.1921(4) 0.6027(7) 0.2979(5) 0.066(4) Uani 1 1 d . U . . .
H11 H 0.173214 0.612252 0.278967 0.079 Uiso 1 1 calc R U . . .
C12 C 0.2130(4) 0.6305(7) 0.2986(5) 0.066(4) Uani 1 1 d . U . . .
H12 H 0.208549 0.660752 0.280795 0.079 Uiso 1 1 calc R U . . .
C13 C 0.2397(4) 0.6148(7) 0.3243(5) 0.061(4) Uani 1 1 d . U . . .
C14 C 0.1767(4) 0.5320(8) 0.3251(6) 0.062(4) Uani 1 1 d . U . . .
C15 C 0.2662(4) 0.6772(8) 0.3080(6) 0.079(4) Uani 1 1 d . U . . .
C16 C 0.2563(5) 0.6652(9) 0.2704(6) 0.092(5) Uani 1 1 d . U . . .
H16A H 0.247399 0.629892 0.259070 0.110 Uiso 1 1 calc R U . . .
C17 C 0.2595(5) 0.7068(9) 0.2478(7) 0.099(6) Uani 1 1 d . U . . .
H17 H 0.251900 0.700264 0.220952 0.119 Uiso 1 1 calc R U . . .
C18 C 0.2728(5) 0.7526(10) 0.2647(7) 0.105(6) Uani 1 1 d . U . . .
H18 H 0.275735 0.778782 0.250145 0.126 Uiso 1 1 calc R U . . .
C19 C 0.2832(5) 0.7662(10) 0.3032(8) 0.116(6) Uani 1 1 d . U . . .
H19 H 0.291991 0.801888 0.313792 0.139 Uiso 1 1 calc R U . . .
C20 C 0.2807(5) 0.7272(8) 0.3261(7) 0.098(5) Uani 1 1 d . U . . .
H20 H 0.288492 0.734427 0.352878 0.117 Uiso 1 1 calc R U . . .
C21 C 0.3741(4) 0.3623(8) 0.4601(5) 0.059(4) Uani 1 1 d . U . . .
C22 C 0.3524(4) 0.2801(6) 0.4144(5) 0.057(4) Uani 1 1 d . U . . .
H22 H 0.342714 0.270463 0.425529 0.069 Uiso 1 1 calc R U . . .
C23 C 0.3696(4) 0.3257(7) 0.4281(5) 0.063(4) Uani 1 1 d . U . . .
C24 C 0.3858(4) 0.3336(7) 0.4149(5) 0.059(4) Uani 1 1 d . U . . .
H24 H 0.399450 0.362613 0.426946 0.071 Uiso 1 1 calc R U . . .
C25 C 0.3836(4) 0.3030(7) 0.3860(5) 0.069(4) Uani 1 1 d . U . . .
H25 H 0.394088 0.311962 0.376133 0.083 Uiso 1 1 calc R U . . .
C26 C 0.3654(4) 0.2585(7) 0.3718(5) 0.064(4) Uani 1 1 d . U . . .
C27 C 0.3488(4) 0.2475(7) 0.3843(5) 0.062(4) Uani 1 1 d . U . . .
C28 C 0.3317(4) 0.1959(7) 0.3620(5) 0.059(4) Uani 1 1 d . U . . .
C29 C 0.3115(4) 0.1668(6) 0.3610(5) 0.056(4) Uani 1 1 d . U . . .
H29 H 0.305898 0.177411 0.377375 0.067 Uiso 1 1 calc R U . . .
C30 C 0.2996(4) 0.1224(7) 0.3361(5) 0.065(4) Uani 1 1 d . U . . .
C31 C 0.3075(4) 0.1045(7) 0.3119(5) 0.063(4) Uani 1 1 d . U . . .
H31 H 0.299195 0.072254 0.295385 0.076 Uiso 1 1 calc R U . . .
C32 C 0.3275(4) 0.1350(7) 0.3130(5) 0.057(4) Uani 1 1 d . U . . .
H32 H 0.333817 0.123520 0.297645 0.069 Uiso 1 1 calc R U . . .
C33 C 0.3385(4) 0.1823(7) 0.3364(5) 0.063(4) Uani 1 1 d . U . . .
C34 C 0.2769(4) 0.0874(8) 0.3327(5) 0.068(4) Uani 1 1 d . U . . .
C35 C 0.3702(5) 0.2199(8) 0.3194(6) 0.079(4) Uani 1 1 d . U . . .
C36 C 0.3990(5) 0.2219(9) 0.3405(7) 0.094(5) Uani 1 1 d . U . . .
H36 H 0.410822 0.219078 0.368199 0.113 Uiso 1 1 calc R U . . .
C37 C 0.4093(6) 0.2286(10) 0.3170(8) 0.120(6) Uani 1 1 d . U . . .
H37 H 0.428618 0.232303 0.329504 0.144 Uiso 1 1 calc R U . . .
C38 C 0.3918(6) 0.2297(10) 0.2771(7) 0.105(6) Uani 1 1 d . U . . .
H38 H 0.399055 0.234389 0.262095 0.127 Uiso 1 1 calc R U . . .
C39 C 0.3658(6) 0.2244(9) 0.2602(7) 0.098(6) Uani 1 1 d . U . . .
H39 H 0.353814 0.221932 0.232453 0.118 Uiso 1 1 calc R U . . .
C40 C 0.3549(5) 0.2222(7) 0.2818(6) 0.080(5) Uani 1 1 d . U . . .
H40 H 0.335371 0.222380 0.268329 0.097 Uiso 1 1 calc R U . . .
C41 C 0.4176(5) 0.3562(8) 0.5727(6) 0.072(4) Uani 1 1 d . U . . .
C42 C 0.4279(5) 0.2731(8) 0.6146(6) 0.095(5) Uani 1 1 d . U . . .
H42 H 0.409127 0.272743 0.606173 0.114 Uiso 1 1 calc R U . . .
C43 C 0.4377(5) 0.3142(9) 0.6006(7) 0.096(5) Uani 1 1 d . U . . .
C44 C 0.4641(5) 0.3191(10) 0.6134(7) 0.108(6) Uani 1 1 d . U . . .
H44 H 0.469445 0.348843 0.603680 0.129 Uiso 1 1 calc R U . . .
C45 C 0.4843(6) 0.2802(12) 0.6414(8) 0.145(7) Uani 1 1 d . U . . .
H45 H 0.503316 0.282306 0.651127 0.174 Uiso 1 1 calc R U . . .
C46 C 0.4739(6) 0.2383(12) 0.6536(9) 0.147(7) Uani 1 1 d . U . . .
C47 C 0.4465(5) 0.2339(11) 0.6408(8) 0.119(6) Uani 1 1 d . U . . .
C48 C 0.4442(5) 0.1823(11) 0.6574(8) 0.118(6) Uani 1 1 d . U . . .
C49 C 0.4233(4) 0.1577(9) 0.6595(6) 0.086(5) Uani 1 1 d . U . . .
H49 H 0.405738 0.175382 0.647307 0.104 Uiso 1 1 calc R U . . .
C50 C 0.4290(5) 0.1092(10) 0.6790(7) 0.094(5) Uani 1 1 d . U . . .
C51 C 0.4528(5) 0.0854(11) 0.6989(8) 0.133(7) Uani 1 1 d . U . . .
H51 H 0.455370 0.050479 0.711992 0.159 Uiso 1 1 calc R U . . .
C52 C 0.4747(5) 0.1103(12) 0.7013(9) 0.155(8) Uani 1 1 d . U . . .
H52 H 0.493121 0.096749 0.718810 0.186 Uiso 1 1 calc R U . . .
C53 C 0.4687(6) 0.1548(12) 0.6777(9) 0.147(7) Uani 1 1 d . U . . .
C54 C 0.4065(4) 0.0820(8) 0.6818(6) 0.071(5) Uani 1 1 d . U . . .
C55 C 0.5278(6) 0.1645(15) 0.7061(10) 0.204(13) Uani 1 1 d . U . . .
C56 C 0.3851(4) 0.5028(8) 0.5711(5) 0.065(4) Uani 1 1 d . U . . .
C57 C 0.3720(4) 0.5356(7) 0.6144(5) 0.062(4) Uani 1 1 d . U . . .
H57 H 0.360457 0.502887 0.606042 0.075 Uiso 1 1 calc R U . . .
C58 C 0.3879(4) 0.5454(8) 0.6000(5) 0.068(4) Uani 1 1 d . U . . .
C59 C 0.4042(4) 0.5922(8) 0.6127(5) 0.076(4) Uani 1 1 d . U . . .
H59 H 0.414349 0.599182 0.602031 0.091 Uiso 1 1 calc R U . . .
C60 C 0.4071(4) 0.6303(8) 0.6396(5) 0.079(5) Uani 1 1 d . U . . .
H60 H 0.419777 0.661278 0.648958 0.095 Uiso 1 1 calc R U . . .
C61 C 0.3899(4) 0.6202(8) 0.6526(6) 0.078(4) Uani 1 1 d . U . . .
C62 C 0.3728(4) 0.5729(7) 0.6405(5) 0.065(4) Uani 1 1 d . U . . .
C63 C 0.3589(4) 0.5773(7) 0.6596(5) 0.062(4) Uani 1 1 d . U . . .
C64 C 0.3387(4) 0.5449(7) 0.6577(5) 0.062(4) Uani 1 1 d . U . . .
H64 H 0.331675 0.511242 0.642343 0.075 Uiso 1 1 calc R U . . .
C65 C 0.3288(4) 0.5637(7) 0.6797(5) 0.065(4) Uani 1 1 d . U . . .
C66 C 0.3379(4) 0.6116(8) 0.7014(5) 0.074(4) Uani 1 1 d . U . . .
H66 H 0.330088 0.622943 0.714927 0.088 Uiso 1 1 calc R U . . .
C67 C 0.3585(4) 0.6445(8) 0.7042(5) 0.078(4) Uani 1 1 d . U . . .
H67 H 0.366058 0.676896 0.720822 0.094 Uiso 1 1 calc R U . . .
C68 C 0.3676(4) 0.6270(8) 0.6810(5) 0.076(4) Uani 1 1 d . U . . .
C69 C 0.3065(4) 0.5291(7) 0.6776(5) 0.056(4) Uani 1 1 d . U . . .
C70 C 0.3993(6) 0.7081(10) 0.6928(7) 0.098(5) Uani 1 1 d . U . . .
C71 C 0.3820(6) 0.7543(8) 0.6837(6) 0.102(5) Uani 1 1 d . U . . .
H71 H 0.362450 0.749352 0.667478 0.122 Uiso 1 1 calc R U . . .
C72 C 0.3934(6) 0.8084(9) 0.6988(7) 0.104(6) Uani 1 1 d . U . . .
H72 H 0.381802 0.839930 0.694011 0.124 Uiso 1 1 calc R U . . .
C73 C 0.4202(7) 0.8145(12) 0.7195(8) 0.112(7) Uani 1 1 d . U . . .
H73 H 0.428194 0.851343 0.728077 0.135 Uiso 1 1 calc R U . . .
C74 C 0.4353(6) 0.7725(11) 0.7281(8) 0.129(7) Uani 1 1 d . U . . .
H74 H 0.454722 0.779017 0.744841 0.155 Uiso 1 1 calc R U . . .
C75 C 0.4264(6) 0.7138(10) 0.7150(7) 0.118(6) Uani 1 1 d . U . . .
H75 H 0.438821 0.683049 0.721869 0.142 Uiso 1 1 calc R U . . .
C76 C 0.1324(4) 0.4066(7) 0.2661(5) 0.058(4) Uani 1 1 d . U . . .
C77 C 0.1461(4) 0.3179(6) 0.2466(5) 0.060(4) Uani 1 1 d . U . . .
H77 H 0.156669 0.305320 0.272998 0.071 Uiso 1 1 calc R U . . .
C78 C 0.1314(4) 0.3713(7) 0.2359(5) 0.068(4) Uani 1 1 d . U . . .
C79 C 0.1176(4) 0.3907(8) 0.1977(5) 0.081(5) Uani 1 1 d . U . . .
H79 H 0.108255 0.426222 0.190940 0.097 Uiso 1 1 calc R U . . .
C80 C 0.1171(4) 0.3600(8) 0.1689(5) 0.078(5) Uani 1 1 d . U . . .
H80 H 0.108395 0.374519 0.143213 0.094 Uiso 1 1 calc R U . . .
C81 C 0.1302(4) 0.3050(7) 0.1799(5) 0.065(4) Uani 1 1 d . U . . .
C82 C 0.1445(4) 0.2853(7) 0.2180(5) 0.055(4) Uani 1 1 d . U . . .
C83 C 0.1564(4) 0.2319(7) 0.2193(5) 0.063(4) Uani 1 1 d . U . . .
C84 C 0.1728(4) 0.1913(7) 0.2480(5) 0.069(4) Uani 1 1 d . U . . .
H84 H 0.178960 0.197920 0.274301 0.083 Uiso 1 1 calc R U . . .
C85 C 0.1800(4) 0.1413(7) 0.2386(5) 0.060(4) Uani 1 1 d . U . . .
C86 C 0.1706(4) 0.1311(8) 0.1997(5) 0.065(4) Uani 1 1 d . U . . .
H86 H 0.176266 0.097390 0.193676 0.078 Uiso 1 1 calc R U . . .
C87 C 0.1537(4) 0.1679(7) 0.1707(5) 0.065(4) Uani 1 1 d . U . . .
H87 H 0.146017 0.157653 0.144381 0.079 Uiso 1 1 calc R U . . .
C88 C 0.1472(4) 0.2210(8) 0.1787(5) 0.070(4) Uani 1 1 d . U . . .
C89 C 0.1984(4) 0.1015(8) 0.2694(5) 0.063(4) Uani 1 1 d . U . . .
C90 C 0.1185(6) 0.2698(10) 0.1152(7) 0.103(5) Uani 1 1 d . U . . .
C91 C 0.0901(6) 0.2740(11) 0.0908(7) 0.128(6) Uani 1 1 d . U . . .
H91 H 0.079597 0.275832 0.101385 0.153 Uiso 1 1 calc R U . . .
C92 C 0.0769(6) 0.2756(12) 0.0506(8) 0.147(7) Uani 1 1 d . U . . .
H92 H 0.057306 0.278596 0.033974 0.176 Uiso 1 1 calc R U . . .
C93 C 0.0914(7) 0.2730(12) 0.0337(8) 0.139(7) Uani 1 1 d . U . . .
H93 H 0.082437 0.277458 0.006336 0.167 Uiso 1 1 calc R U . . .
C94 C 0.1190(6) 0.2638(11) 0.0584(7) 0.130(7) Uani 1 1 d . U . . .
H94 H 0.129215 0.259080 0.047598 0.156 Uiso 1 1 calc R U . . .
C95 C 0.1337(6) 0.2608(10) 0.1007(7) 0.123(6) Uani 1 1 d . U . . .
H95A H 0.152946 0.252990 0.117346 0.148 Uiso 1 1 calc R U . . .
C96 C 0.2716(4) -0.0405(8) 0.3857(6) 0.068(4) Uani 1 1 d . U . . .
C97 C 0.3038(4) -0.0690(7) 0.4566(5) 0.063(4) Uani 1 1 d . U . . .
H97 H 0.300097 -0.033958 0.463994 0.076 Uiso 1 1 calc R U . . .
C98 C 0.2914(4) -0.0827(7) 0.4170(5) 0.064(4) Uani 1 1 d . U . . .
C99 C 0.2979(4) -0.1353(7) 0.4085(6) 0.072(5) Uani 1 1 d . U . . .
H99 H 0.288417 -0.145429 0.381705 0.087 Uiso 1 1 calc R U . . .
C100 C 0.3164(4) -0.1727(8) 0.4353(6) 0.074(4) Uani 1 1 d . U . . .
H100 H 0.321612 -0.205982 0.428137 0.089 Uiso 1 1 calc R U . . .
C101 C 0.3274(4) -0.1598(8) 0.4737(6) 0.074(4) Uani 1 1 d . U . . .
C102 C 0.3218(4) -0.1087(7) 0.4844(5) 0.062(4) Uani 1 1 d . U . . .
C103 C 0.3379(4) -0.1049(7) 0.5280(5) 0.061(4) Uani 1 1 d . U . . .
C104 C 0.3410(4) -0.0697(7) 0.5557(5) 0.059(4) Uani 1 1 d . U . . .
H104 H 0.331476 -0.034329 0.547876 0.071 Uiso 1 1 calc R U . . .
C105 C 0.3571(4) -0.0827(7) 0.5936(5) 0.062(4) Uani 1 1 d . U . . .
C106 C 0.3716(4) -0.1334(7) 0.6056(5) 0.073(5) Uani 1 1 d . U . . .
H106 H 0.383138 -0.141852 0.632735 0.087 Uiso 1 1 calc R U . . .
C107 C 0.3699(4) -0.1720(7) 0.5799(6) 0.076(5) Uani 1 1 d . U . . .
H107 H 0.380394 -0.206184 0.588928 0.091 Uiso 1 1 calc R U . . .
C108 C 0.3524(4) -0.1597(7) 0.5399(6) 0.073(4) Uani 1 1 d . U . . .
C109 C 0.3609(4) -0.0426(8) 0.6244(6) 0.065(4) Uani 1 1 d . U . . .
C110 C 0.3564(6) -0.2457(8) 0.5090(6) 0.087(5) Uani 1 1 d . U . . .
C111 C 0.3378(6) -0.2895(9) 0.4885(6) 0.105(5) Uani 1 1 d . U . . .
H111 H 0.318409 -0.282775 0.473613 0.126 Uiso 1 1 calc R U . . .
C112 C 0.3478(7) -0.3427(11) 0.4900(8) 0.122(7) Uani 1 1 d . U . . .
H112 H 0.335420 -0.372810 0.474896 0.147 Uiso 1 1 calc R U . . .
C113 C 0.3737(7) -0.3516(11) 0.5118(8) 0.125(7) Uani 1 1 d . U . . .
H113 H 0.379844 -0.389845 0.514599 0.150 Uiso 1 1 calc R U . . .
C114 C 0.3939(6) -0.3099(10) 0.5318(7) 0.120(6) Uani 1 1 d . U . . .
H114 H 0.413012 -0.318716 0.545197 0.145 Uiso 1 1 calc R U . . .
C115 C 0.3851(6) -0.2541(8) 0.5315(6) 0.095(5) Uani 1 1 d . U . . .
H115 H 0.397861 -0.223973 0.545734 0.114 Uiso 1 1 calc R U . . .
C116 C 0.2237(5) -0.0868(9) 0.2325(7) 0.081(4) Uani 1 1 d . U . . .
C117 C 0.2119(6) -0.0915(11) 0.1653(7) 0.122(6) Uani 1 1 d . U . . .
H11A H 0.191934 -0.081957 0.147850 0.147 Uiso 1 1 calc R U . . .
H11B H 0.220799 -0.077442 0.152865 0.147 Uiso 1 1 calc R U . . .
C118 C 0.2148(6) -0.1498(11) 0.1695(8) 0.127(7) Uani 1 1 d . U . . .
H11D H 0.234729 -0.159877 0.184948 0.153 Uiso 1 1 calc R U . . .
H11E H 0.205542 -0.167850 0.143419 0.153 Uiso 1 1 calc R U . . .
C119 C 0.2029(6) -0.1703(11) 0.1888(8) 0.140(7) Uani 1 1 d . U . . .
H11F H 0.206886 -0.211402 0.194529 0.168 Uiso 1 1 calc R U . . .
H11G H 0.182584 -0.165182 0.171651 0.168 Uiso 1 1 calc R U . . .
C120 C 0.2341(5) -0.0003(9) 0.2091(7) 0.121(7) Uani 1 1 d . U . . .
H12A H 0.250620 0.001575 0.209096 0.181 Uiso 1 1 calc R U . . .
H12B H 0.238548 0.014113 0.234097 0.181 Uiso 1 1 calc R U . . .
H12C H 0.219379 0.022965 0.187684 0.181 Uiso 1 1 calc R U . . .
C121 C 0.2135(6) -0.1672(10) 0.2589(8) 0.138(8) Uani 1 1 d . U . . .
H12D H 0.218896 -0.207341 0.261785 0.208 Uiso 1 1 calc R U . . .
H12E H 0.194628 -0.164584 0.252010 0.208 Uiso 1 1 calc R U . . .
H12F H 0.226260 -0.147160 0.283572 0.208 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 O9 2.103(11) . ?
Mo1 Mo2 2.105(2) . ?
Mo1 O13 2.109(9) . ?
Mo1 O5 2.113(9) . ?
Mo1 O1 2.115(10) . ?
Mo2 O2 2.100(11) . ?
Mo2 O14 2.116(9) . ?
Mo2 O6 2.119(9) . ?
Mo2 O10 2.123(10) . ?
Mo2 O25 2.449(13) . ?
Mo3 Mo4 2.102(2) . ?
Mo3 O3 2.106(10) . ?
Mo3 O17 2.107(9) . ?
Mo3 O23 2.109(9) 7_556 ?
Mo3 O11 2.123(9) 7_556 ?
Mo4 O4 2.105(10) . ?
Mo4 O12 2.114(10) 7_556 ?
Mo4 O24 2.125(9) 7_556 ?
Mo4 O18 2.126(9) . ?
Mo4 O26 2.474(13) . ?
Mo5 Mo6 2.1029(18) . ?
Mo5 O19 2.105(11) . ?
Mo5 O21 2.110(10) . ?
Mo5 O15 2.119(9) 7_556 ?
Mo5 O7 2.129(10) . ?
Mo6 O22 2.092(10) . ?
Mo6 O20 2.112(10) . ?
Mo6 O8 2.122(9) . ?
Mo6 O16 2.128(10) 7_556 ?
Mo6 O27 2.383(11) . ?
O1 C1 1.288(19) . ?
O2 C1 1.248(19) . ?
O3 C14 1.238(19) . ?
O4 C14 1.28(2) . ?
O5 C21 1.262(18) . ?
O6 C21 1.267(18) . ?
O7 C34 1.283(19) . ?
O8 C34 1.237(19) . ?
O9 C41 1.25(2) . ?
O10 C41 1.29(2) . ?
O11 C54 1.26(2) . ?
O12 C54 1.22(2) . ?
O13 C56 1.231(19) . ?
O14 C56 1.264(19) . ?
O15 C69 1.252(18) . ?
O16 C69 1.252(17) . ?
O17 C76 1.250(18) . ?
O18 C76 1.256(19) . ?
O19 C89 1.284(18) . ?
O20 C89 1.246(18) . ?
O21 C96 1.202(18) . ?
O22 C96 1.293(19) . ?
O23 C109 1.268(19) . ?
O24 C109 1.23(2) . ?
O27 C116 1.16(2) . ?
N1 C6 1.32(2) . ?
N1 C13 1.41(2) . ?
N1 C15 1.44(2) . ?
N2 C26 1.39(2) . ?
N2 C33 1.41(2) . ?
N2 C35 1.45(2) . ?
N3 C46 1.45(3) . ?
N3 C53 1.49(3) . ?
N3 C55 1.94(4) . ?
N4 C61 1.39(2) . ?
N4 C68 1.41(2) . ?
N4 C70 1.42(3) . ?
N5 C88 1.35(2) . ?
N5 C81 1.36(2) . ?
N5 C90 1.45(3) . ?
N6 C101 1.37(2) . ?
N6 C108 1.41(2) . ?
N6 C110 1.42(2) . ?
N7 C116 1.36(2) . ?
N7 C117 1.49(3) . ?
N7 C120 1.53(2) . ?
N8 C116 1.30(2) . ?
N8 C119 1.46(3) . ?
N8 C121 1.59(3) . ?
C1 C3 1.42(2) . ?
C2 C3 1.37(2) . ?
C2 C7 1.44(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.43(2) . ?
C4 C5 1.38(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.37(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.43(2) . ?
C7 C8 1.42(2) . ?
C8 C9 1.34(2) . ?
C8 C13 1.44(2) . ?
C9 C10 1.34(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.38(2) . ?
C10 C14 1.49(2) . ?
C11 C12 1.39(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.35(2) . ?
C12 H12 0.9500 . ?
C15 C16 1.35(3) . ?
C15 C20 1.39(3) . ?
C16 C17 1.45(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.28(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.39(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.40(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C23 1.48(2) . ?
C22 C23 1.36(2) . ?
C22 C27 1.38(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.36(2) . ?
C24 C25 1.35(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.37(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.38(2) . ?
C27 C28 1.51(2) . ?
C28 C29 1.36(2) . ?
C28 C33 1.39(2) . ?
C29 C30 1.35(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.40(2) . ?
C30 C34 1.51(2) . ?
C31 C32 1.36(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.37(2) . ?
C32 H32 0.9500 . ?
C35 C40 1.29(2) . ?
C35 C36 1.39(3) . ?
C36 C37 1.43(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.37(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.28(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.38(2) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C43 1.47(3) . ?
C42 C47 1.37(3) . ?
C42 C43 1.42(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.33(3) . ?
C44 C45 1.42(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.40(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.39(3) . ?
C47 C48 1.45(3) . ?
C48 C53 1.35(3) . ?
C48 C49 1.41(3) . ?
C49 C50 1.33(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.28(3) . ?
C50 C54 1.54(3) . ?
C51 C52 1.37(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.34(3) . ?
C52 H52 0.9500 . ?
C56 C58 1.51(2) . ?
C57 C62 1.38(2) . ?
C57 C58 1.40(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.35(2) . ?
C59 C60 1.37(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.43(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.39(2) . ?
C62 C63 1.45(2) . ?
C63 C68 1.38(2) . ?
C63 C64 1.38(2) . ?
C64 C65 1.41(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.35(2) . ?
C65 C69 1.51(2) . ?
C66 C67 1.39(2) . ?
C66 H66 0.9500 . ?
C67 C68 1.42(2) . ?
C67 H67 0.9500 . ?
C70 C75 1.31(3) . ?
C70 C71 1.39(3) . ?
C71 C72 1.41(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.31(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.24(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.47(3) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C78 1.49(2) . ?
C77 C82 1.38(2) . ?
C77 C78 1.44(2) . ?
C77 H77 0.9500 . ?
C78 C79 1.39(2) . ?
C79 C80 1.39(2) . ?
C79 H79 0.9500 . ?
C80 C81 1.44(2) . ?
C80 H80 0.9500 . ?
C81 C82 1.38(2) . ?
C82 C83 1.42(2) . ?
C83 C84 1.40(2) . ?
C83 C88 1.48(2) . ?
C84 C85 1.38(2) . ?
C84 H84 0.9500 . ?
C85 C86 1.40(2) . ?
C85 C89 1.45(2) . ?
C86 C87 1.35(2) . ?
C86 H86 0.9500 . ?
C87 C88 1.40(2) . ?
C87 H87 0.9500 . ?
C90 C95 1.36(3) . ?
C90 C91 1.38(3) . ?
C91 C92 1.39(3) . ?
C91 H91 0.9500 . ?
C92 C93 1.40(3) . ?
C92 H92 0.9500 . ?
C93 C94 1.35(3) . ?
C93 H93 0.9500 . ?
C94 C95 1.46(3) . ?
C94 H94 0.9500 . ?
C95 H95A 0.9500 . ?
C96 C98 1.52(2) . ?
C97 C102 1.39(2) . ?
C97 C98 1.41(2) . ?
C97 H97 0.9500 . ?
C98 C99 1.40(2) . ?
C99 C100 1.35(2) . ?
C99 H99 0.9500 . ?
C100 C101 1.38(2) . ?
C100 H100 0.9500 . ?
C101 C102 1.39(2) . ?
C102 C103 1.50(2) . ?
C103 C104 1.35(2) . ?
C103 C108 1.47(2) . ?
C104 C105 1.33(2) . ?
C104 H104 0.9500 . ?
C105 C106 1.38(2) . ?
C105 C109 1.50(2) . ?
C106 C107 1.37(2) . ?
C106 H106 0.9500 . ?
C107 C108 1.40(2) . ?
C107 H107 0.9500 . ?
C110 C111 1.39(3) . ?
C110 C115 1.40(3) . ?
C111 C112 1.37(3) . ?
C111 H111 0.9500 . ?
C112 C113 1.27(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.39(3) . ?
C113 H113 0.9500 . ?
C114 C115 1.41(3) . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C117 C118 1.38(3) . ?
C117 H11A 0.9900 . ?
C117 H11B 0.9900 . ?
C118 C119 1.43(3) . ?
C118 H11D 0.9900 . ?
C118 H11E 0.9900 . ?
C119 H11F 0.9900 . ?
C119 H11G 0.9900 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 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
O9 Mo1 Mo2 91.7(3) . . ?
O9 Mo1 O13 91.1(4) . . ?
Mo2 Mo1 O13 92.4(3) . . ?
O9 Mo1 O5 89.5(4) . . ?
Mo2 Mo1 O5 91.5(3) . . ?
O13 Mo1 O5 176.0(4) . . ?
O9 Mo1 O1 176.6(4) . . ?
Mo2 Mo1 O1 91.3(3) . . ?
O13 Mo1 O1 90.3(4) . . ?
O5 Mo1 O1 88.8(4) . . ?
O2 Mo2 Mo1 91.0(3) . . ?
O2 Mo2 O14 90.6(4) . . ?
Mo1 Mo2 O14 90.2(3) . . ?
O2 Mo2 O6 88.2(4) . . ?
Mo1 Mo2 O6 91.3(3) . . ?
O14 Mo2 O6 178.0(4) . . ?
O2 Mo2 O10 176.9(4) . . ?
Mo1 Mo2 O10 91.2(3) . . ?
O14 Mo2 O10 91.5(4) . . ?
O6 Mo2 O10 89.7(4) . . ?
O2 Mo2 O25 90.2(4) . . ?
Mo1 Mo2 O25 178.5(4) . . ?
O14 Mo2 O25 88.9(4) . . ?
O6 Mo2 O25 89.6(4) . . ?
O10 Mo2 O25 87.6(4) . . ?
Mo4 Mo3 O3 90.4(3) . . ?
Mo4 Mo3 O17 91.8(3) . . ?
O3 Mo3 O17 88.5(4) . . ?
Mo4 Mo3 O23 91.7(3) . 7_556 ?
O3 Mo3 O23 91.9(4) . 7_556 ?
O17 Mo3 O23 176.5(4) . 7_556 ?
Mo4 Mo3 O11 91.8(3) . 7_556 ?
O3 Mo3 O11 177.5(4) . 7_556 ?
O17 Mo3 O11 92.8(4) . 7_556 ?
O23 Mo3 O11 86.6(4) 7_556 7_556 ?
Mo3 Mo4 O4 91.5(3) . . ?
Mo3 Mo4 O12 89.9(3) . 7_556 ?
O4 Mo4 O12 178.5(4) . 7_556 ?
Mo3 Mo4 O24 91.0(3) . 7_556 ?
O4 Mo4 O24 92.2(4) . 7_556 ?
O12 Mo4 O24 87.2(4) 7_556 7_556 ?
Mo3 Mo4 O18 90.9(3) . . ?
O4 Mo4 O18 87.0(4) . . ?
O12 Mo4 O18 93.5(4) 7_556 . ?
O24 Mo4 O18 177.9(4) 7_556 . ?
Mo3 Mo4 O26 173.3(3) . . ?
O4 Mo4 O26 92.6(4) . . ?
O12 Mo4 O26 86.0(4) 7_556 . ?
O24 Mo4 O26 94.1(4) 7_556 . ?
O18 Mo4 O26 84.0(4) . . ?
Mo6 Mo5 O19 92.2(3) . . ?
Mo6 Mo5 O21 91.7(3) . . ?
O19 Mo5 O21 175.9(4) . . ?
Mo6 Mo5 O15 92.2(3) . 7_556 ?
O19 Mo5 O15 91.8(4) . 7_556 ?
O21 Mo5 O15 89.3(4) . 7_556 ?
Mo6 Mo5 O7 91.9(3) . . ?
O19 Mo5 O7 87.7(4) . . ?
O21 Mo5 O7 91.0(4) . . ?
O15 Mo5 O7 175.9(4) 7_556 . ?
O22 Mo6 Mo5 91.1(3) . . ?
O22 Mo6 O20 178.2(4) . . ?
Mo5 Mo6 O20 90.6(3) . . ?
O22 Mo6 O8 92.3(4) . . ?
Mo5 Mo6 O8 90.9(3) . . ?
O20 Mo6 O8 87.7(4) . . ?
O22 Mo6 O16 88.6(4) . 7_556 ?
Mo5 Mo6 O16 90.8(3) . 7_556 ?
O20 Mo6 O16 91.3(4) . 7_556 ?
O8 Mo6 O16 178.1(4) . 7_556 ?
O22 Mo6 O27 86.1(4) . . ?
Mo5 Mo6 O27 177.1(3) . . ?
O20 Mo6 O27 92.2(4) . . ?
O8 Mo6 O27 88.3(4) . . ?
O16 Mo6 O27 90.0(4) 7_556 . ?
C1 O1 Mo1 117.9(12) . . ?
C1 O2 Mo2 120.0(11) . . ?
C14 O3 Mo3 120.3(12) . . ?
C14 O4 Mo4 118.2(11) . . ?
C21 O5 Mo1 117.6(10) . . ?
C21 O6 Mo2 117.4(10) . . ?
C34 O7 Mo5 116.0(11) . . ?
C34 O8 Mo6 118.5(11) . . ?
C41 O9 Mo1 118.9(11) . . ?
C41 O10 Mo2 117.2(12) . . ?
C54 O11 Mo3 117.1(11) . 7_556 ?
C54 O12 Mo4 120.4(12) . 7_556 ?
C56 O13 Mo1 116.3(10) . . ?
C56 O14 Mo2 117.2(11) . . ?
C69 O15 Mo5 116.1(10) . 7_556 ?
C69 O16 Mo6 117.0(11) . 7_556 ?
C76 O17 Mo3 117.2(10) . . ?
C76 O18 Mo4 116.9(10) . . ?
C89 O19 Mo5 116.7(10) . . ?
C89 O20 Mo6 118.9(11) . . ?
C96 O21 Mo5 116.7(12) . . ?
C96 O22 Mo6 116.0(11) . . ?
C109 O23 Mo3 116.3(11) . 7_556 ?
C109 O24 Mo4 117.0(11) . 7_556 ?
C116 O27 Mo6 156.5(14) . . ?
C6 N1 C13 111.3(16) . . ?
C6 N1 C15 124.5(18) . . ?
C13 N1 C15 124.1(17) . . ?
C26 N2 C33 109.5(13) . . ?
C26 N2 C35 126.7(15) . . ?
C33 N2 C35 123.5(15) . . ?
C46 N3 C53 103(2) . . ?
C46 N3 C55 136.2(19) . . ?
C53 N3 C55 120.4(18) . . ?
C61 N4 C68 106.1(15) . . ?
C61 N4 C70 127.4(16) . . ?
C68 N4 C70 125.7(16) . . ?
C88 N5 C81 110.5(15) . . ?
C88 N5 C90 122.6(15) . . ?
C81 N5 C90 126.8(17) . . ?
C101 N6 C108 109.2(15) . . ?
C101 N6 C110 127.9(16) . . ?
C108 N6 C110 122.7(16) . . ?
C116 N7 C117 120.2(19) . . ?
C116 N7 C120 118.4(16) . . ?
C117 N7 C120 120.7(18) . . ?
C116 N8 C119 127(2) . . ?
C116 N8 C121 114.1(17) . . ?
C119 N8 C121 118.7(18) . . ?
O2 C1 O1 119.5(17) . . ?
O2 C1 C3 120.8(17) . . ?
O1 C1 C3 119.7(18) . . ?
C3 C2 C7 121.9(16) . . ?
C3 C2 H2 119.0 . . ?
C7 C2 H2 119.0 . . ?
C2 C3 C1 121.1(16) . . ?
C2 C3 C4 117.7(17) . . ?
C1 C3 C4 121.2(18) . . ?
C5 C4 C3 122.2(18) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C6 C5 C4 119.9(17) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
N1 C6 C5 131.6(18) . . ?
N1 C6 C7 107.5(18) . . ?
C5 C6 C7 120.9(19) . . ?
C8 C7 C6 109.1(17) . . ?
C8 C7 C2 133.6(16) . . ?
C6 C7 C2 117.0(18) . . ?
C9 C8 C7 137.8(17) . . ?
C9 C8 C13 117.5(18) . . ?
C7 C8 C13 104.4(16) . . ?
C10 C9 C8 122.8(18) . . ?
C10 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C9 C10 C11 120.7(17) . . ?
C9 C10 C14 120.5(17) . . ?
C11 C10 C14 118.7(18) . . ?
C10 C11 C12 118.7(18) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C13 C12 C11 120.5(18) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 N1 132.7(18) . . ?
C12 C13 C8 119.6(18) . . ?
N1 C13 C8 107.6(17) . . ?
O3 C14 O4 119.5(18) . . ?
O3 C14 C10 120.8(18) . . ?
O4 C14 C10 119.3(17) . . ?
C16 C15 C20 121.8(18) . . ?
C16 C15 N1 120.4(18) . . ?
C20 C15 N1 117.4(18) . . ?
C15 C16 C17 119(2) . . ?
C15 C16 H16A 120.4 . . ?
C17 C16 H16A 120.4 . . ?
C18 C17 C16 118(2) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C17 C18 C19 124(2) . . ?
C17 C18 H18 118.1 . . ?
C19 C18 H18 118.1 . . ?
C18 C19 C20 120(2) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C19 117(2) . . ?
C15 C20 H20 121.5 . . ?
C19 C20 H20 121.5 . . ?
O5 C21 O6 121.9(15) . . ?
O5 C21 C23 119.0(16) . . ?
O6 C21 C23 119.1(16) . . ?
C23 C22 C27 120.1(15) . . ?
C23 C22 H22 120.0 . . ?
C27 C22 H22 120.0 . . ?
C22 C23 C24 117.9(15) . . ?
C22 C23 C21 122.5(15) . . ?
C24 C23 C21 119.1(16) . . ?
C25 C24 C23 124.4(17) . . ?
C25 C24 H24 117.8 . . ?
C23 C24 H24 117.8 . . ?
C24 C25 C26 116.4(16) . . ?
C24 C25 H25 121.8 . . ?
C26 C25 H25 121.8 . . ?
C25 C26 C27 122.0(16) . . ?
C25 C26 N2 128.7(16) . . ?
C27 C26 N2 109.3(16) . . ?
C26 C27 C22 118.6(16) . . ?
C26 C27 C28 106.6(14) . . ?
C22 C27 C28 134.5(16) . . ?
C29 C28 C33 120.4(16) . . ?
C29 C28 C27 133.5(15) . . ?
C33 C28 C27 105.8(15) . . ?
C30 C29 C28 118.0(15) . . ?
C30 C29 H29 121.0 . . ?
C28 C29 H29 121.0 . . ?
C29 C30 C31 123.0(17) . . ?
C29 C30 C34 122.2(16) . . ?
C31 C30 C34 114.7(16) . . ?
C32 C31 C30 117.8(16) . . ?
C32 C31 H31 121.1 . . ?
C30 C31 H31 121.1 . . ?
C31 C32 C33 119.6(15) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C28 120.7(17) . . ?
C32 C33 N2 130.1(15) . . ?
C28 C33 N2 108.8(15) . . ?
O8 C34 O7 122.4(18) . . ?
O8 C34 C30 121.6(16) . . ?
O7 C34 C30 115.7(16) . . ?
C40 C35 C36 121(2) . . ?
C40 C35 N2 124(2) . . ?
C36 C35 N2 115.1(19) . . ?
C35 C36 C37 115(2) . . ?
C35 C36 H36 122.7 . . ?
C37 C36 H36 122.7 . . ?
C38 C37 C36 121(2) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C39 C38 C37 120(2) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 121(2) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C35 C40 C39 123(2) . . ?
C35 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
O9 C41 O10 120.9(18) . . ?
O9 C41 C43 121.8(18) . . ?
O10 C41 C43 117(2) . . ?
C47 C42 C43 117(2) . . ?
C47 C42 H42 121.5 . . ?
C43 C42 H42 121.5 . . ?
C44 C43 C42 124(2) . . ?
C44 C43 C41 119(2) . . ?
C42 C43 C41 117(2) . . ?
C43 C44 C45 121(2) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C46 C45 C44 114(2) . . ?
C46 C45 H45 122.8 . . ?
C44 C45 H45 122.8 . . ?
C47 C46 C45 125(2) . . ?
C47 C46 N3 111(2) . . ?
C45 C46 N3 124(2) . . ?
C42 C47 C46 119(2) . . ?
C42 C47 C48 134(2) . . ?
C46 C47 C48 107(2) . . ?
C53 C48 C49 115(2) . . ?
C53 C48 C47 110(2) . . ?
C49 C48 C47 135(2) . . ?
C50 C49 C48 118(2) . . ?
C50 C49 H49 121.0 . . ?
C48 C49 H49 121.0 . . ?
C51 C50 C49 124(2) . . ?
C51 C50 C54 116(2) . . ?
C49 C50 C54 118.8(19) . . ?
C50 C51 C52 120(2) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C53 C52 C51 116(2) . . ?
C53 C52 H52 121.9 . . ?
C51 C52 H52 121.9 . . ?
C52 C53 C48 125(2) . . ?
C52 C53 N3 125(2) . . ?
C48 C53 N3 109(2) . . ?
O12 C54 O11 120.9(18) . . ?
O12 C54 C50 121.2(18) . . ?
O11 C54 C50 117.5(18) . . ?
O13 C56 O14 123.9(16) . . ?
O13 C56 C58 120.6(17) . . ?
O14 C56 C58 115.6(17) . . ?
C62 C57 C58 120.8(16) . . ?
C62 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C59 C58 C57 118.0(16) . . ?
C59 C58 C56 125.3(17) . . ?
C57 C58 C56 116.7(16) . . ?
C58 C59 C60 125.3(17) . . ?
C58 C59 H59 117.3 . . ?
C60 C59 H59 117.3 . . ?
C59 C60 C61 115.1(17) . . ?
C59 C60 H60 122.5 . . ?
C61 C60 H60 122.5 . . ?
C62 C61 N4 111.0(16) . . ?
C62 C61 C60 121.9(16) . . ?
N4 C61 C60 127.1(17) . . ?
C57 C62 C61 118.8(16) . . ?
C57 C62 C63 135.5(17) . . ?
C61 C62 C63 105.7(15) . . ?
C68 C63 C64 119.2(16) . . ?
C68 C63 C62 107.7(16) . . ?
C64 C63 C62 132.9(16) . . ?
C63 C64 C65 117.3(15) . . ?
C63 C64 H64 121.3 . . ?
C65 C64 H64 121.3 . . ?
C66 C65 C64 123.3(17) . . ?
C66 C65 C69 118.6(16) . . ?
C64 C65 C69 118.0(16) . . ?
C65 C66 C67 120.4(17) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C66 C67 C68 116.3(17) . . ?
C66 C67 H67 121.8 . . ?
C68 C67 H67 121.8 . . ?
C63 C68 N4 109.5(15) . . ?
C63 C68 C67 123.1(17) . . ?
N4 C68 C67 127.3(17) . . ?
O15 C69 O16 124.0(17) . . ?
O15 C69 C65 118.8(15) . . ?
O16 C69 C65 117.1(15) . . ?
C75 C70 C71 121(2) . . ?
C75 C70 N4 119(2) . . ?
C71 C70 N4 119(2) . . ?
C70 C71 C72 120(3) . . ?
C70 C71 H71 120.2 . . ?
C72 C71 H71 120.2 . . ?
C73 C72 C71 119(3) . . ?
C73 C72 H72 120.5 . . ?
C71 C72 H72 120.5 . . ?
C74 C73 C72 120(3) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C73 C74 C75 127(3) . . ?
C73 C74 H74 116.7 . . ?
C75 C74 H74 116.7 . . ?
C70 C75 C74 113(3) . . ?
C70 C75 H75 123.5 . . ?
C74 C75 H75 123.5 . . ?
O17 C76 O18 123.0(15) . . ?
O17 C76 C78 119.4(17) . . ?
O18 C76 C78 117.6(16) . . ?
C82 C77 C78 119.1(16) . . ?
C82 C77 H77 120.4 . . ?
C78 C77 H77 120.4 . . ?
C79 C78 C77 119.5(15) . . ?
C79 C78 C76 120.4(16) . . ?
C77 C78 C76 120.0(16) . . ?
C80 C79 C78 122.2(17) . . ?
C80 C79 H79 118.9 . . ?
C78 C79 H79 118.9 . . ?
C79 C80 C81 116.9(16) . . ?
C79 C80 H80 121.6 . . ?
C81 C80 H80 121.6 . . ?
N5 C81 C82 109.9(16) . . ?
N5 C81 C80 128.4(16) . . ?
C82 C81 C80 121.7(15) . . ?
C77 C82 C81 120.3(16) . . ?
C77 C82 C83 132.3(17) . . ?
C81 C82 C83 107.3(14) . . ?
C84 C83 C82 135.8(16) . . ?
C84 C83 C88 118.8(16) . . ?
C82 C83 C88 105.3(16) . . ?
C85 C84 C83 120.6(16) . . ?
C85 C84 H84 119.7 . . ?
C83 C84 H84 119.7 . . ?
C84 C85 C86 119.7(17) . . ?
C84 C85 C89 119.2(16) . . ?
C86 C85 C89 121.0(16) . . ?
C87 C86 C85 121.8(17) . . ?
C87 C86 H86 119.1 . . ?
C85 C86 H86 119.1 . . ?
C86 C87 C88 121.2(17) . . ?
C86 C87 H87 119.4 . . ?
C88 C87 H87 119.4 . . ?
N5 C88 C87 135.3(17) . . ?
N5 C88 C83 106.9(15) . . ?
C87 C88 C83 117.5(17) . . ?
O20 C89 O19 121.5(17) . . ?
O20 C89 C85 119.1(15) . . ?
O19 C89 C85 119.3(16) . . ?
C95 C90 C91 121(2) . . ?
C95 C90 N5 120(2) . . ?
C91 C90 N5 118(2) . . ?
C90 C91 C92 119(3) . . ?
C90 C91 H91 120.3 . . ?
C92 C91 H91 120.3 . . ?
C91 C92 C93 122(3) . . ?
C91 C92 H92 118.8 . . ?
C93 C92 H92 118.8 . . ?
C94 C93 C92 116(3) . . ?
C94 C93 H93 121.8 . . ?
C92 C93 H93 121.8 . . ?
C93 C94 C95 123(3) . . ?
C93 C94 H94 118.4 . . ?
C95 C94 H94 118.4 . . ?
C90 C95 C94 117(3) . . ?
C90 C95 H95A 121.6 . . ?
C94 C95 H95A 121.6 . . ?
O21 C96 O22 124.4(18) . . ?
O21 C96 C98 120.0(16) . . ?
O22 C96 C98 115.5(16) . . ?
C102 C97 C98 117.4(16) . . ?
C102 C97 H97 121.3 . . ?
C98 C97 H97 121.3 . . ?
C99 C98 C97 117.9(17) . . ?
C99 C98 C96 122.9(16) . . ?
C97 C98 C96 119.2(15) . . ?
C100 C99 C98 125.1(18) . . ?
C100 C99 H99 117.5 . . ?
C98 C99 H99 117.5 . . ?
C99 C100 C101 116.0(17) . . ?
C99 C100 H100 122.0 . . ?
C101 C100 H100 122.0 . . ?
N6 C101 C100 128.7(17) . . ?
N6 C101 C102 109.3(16) . . ?
C100 C101 C102 121.9(18) . . ?
C97 C102 C101 121.4(16) . . ?
C97 C102 C103 128.6(15) . . ?
C101 C102 C103 110.0(16) . . ?
C104 C103 C108 119.2(16) . . ?
C104 C103 C102 139.5(17) . . ?
C108 C103 C102 101.3(14) . . ?
C105 C104 C103 122.2(16) . . ?
C105 C104 H104 118.9 . . ?
C103 C104 H104 118.9 . . ?
C104 C105 C106 119.8(16) . . ?
C104 C105 C109 121.8(16) . . ?
C106 C105 C109 118.4(17) . . ?
C107 C106 C105 122.6(18) . . ?
C107 C106 H106 118.7 . . ?
C105 C106 H106 118.7 . . ?
C106 C107 C108 118.3(18) . . ?
C106 C107 H107 120.8 . . ?
C108 C107 H107 120.8 . . ?
C107 C108 N6 132.0(17) . . ?
C107 C108 C103 117.9(16) . . ?
N6 C108 C103 110.1(16) . . ?
O24 C109 O23 123.9(17) . . ?
O24 C109 C105 118.1(17) . . ?
O23 C109 C105 118.1(17) . . ?
C111 C110 C115 122(2) . . ?
C111 C110 N6 119(2) . . ?
C115 C110 N6 119(2) . . ?
C112 C111 C110 119(3) . . ?
C112 C111 H111 120.6 . . ?
C110 C111 H111 120.6 . . ?
C113 C112 C111 120(3) . . ?
C113 C112 H112 120.1 . . ?
C111 C112 H112 120.1 . . ?
C112 C113 C114 125(3) . . ?
C112 C113 H113 117.4 . . ?
C114 C113 H113 117.4 . . ?
C113 C114 C115 118(3) . . ?
C113 C114 H114 121.1 . . ?
C115 C114 H114 121.1 . . ?
C110 C115 C114 116(2) . . ?
C110 C115 H115 122.1 . . ?
C114 C115 H115 122.1 . . ?
O27 C116 N8 127(2) . . ?
O27 C116 N7 118(2) . . ?
N8 C116 N7 115(2) . . ?
C118 C117 N7 112(2) . . ?
C118 C117 H11A 109.2 . . ?
N7 C117 H11A 109.2 . . ?
C118 C117 H11B 109.2 . . ?
N7 C117 H11B 109.2 . . ?
H11A C117 H11B 107.9 . . ?
C117 C118 C119 110(2) . . ?
C117 C118 H11D 109.7 . . ?
C119 C118 H11D 109.7 . . ?
C117 C118 H11E 109.7 . . ?
C119 C118 H11E 109.7 . . ?
H11D C118 H11E 108.2 . . ?
C118 C119 N8 110(2) . . ?
C118 C119 H11F 109.8 . . ?
N8 C119 H11F 109.8 . . ?
C118 C119 H11G 109.8 . . ?
N8 C119 H11G 109.8 . . ?
H11F C119 H11G 108.2 . . ?
N7 C120 H12A 109.5 . . ?
N7 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
N7 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
N8 C121 H12D 109.5 . . ?
N8 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
N8 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?

_refine_diff_density_max         1.721
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.111



####################################################################### 
# 
# 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_eric354_sq
_database_code_depnum_ccdc_archive 'CCDC 1961488'
loop_
_audit_author_name
_audit_author_address
'Glenn Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2019-10-25 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_eric354_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_eric354_sq          
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: Analysis of the intensity statistics suggests that the crystal 
was multiple (Fobs > Fcalc) however, the data herein represents the best
of several trials.
;
_vrf_PLAT341_eric354_sq          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0164 Ang.  
RESPONSE: Low resolution data yields low precision bond metrics.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C240 H120 Br12 Cr12 N12 O60'
_chemical_formula_sum            'C240 H120 Br12 Cr12 N12 O60'
_chemical_formula_weight         5714.39

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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 '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                   42.1022(12)
_cell_length_b                   27.7671(8)
_cell_length_c                   37.0310(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.5652(14)
_cell_angle_gamma                90
_cell_volume                     41900(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9180
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      48.31

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.906
_exptl_crystal_F_000             11328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    4.193
_shelx_estimated_absorpt_T_min   0.491
_shelx_estimated_absorpt_T_max   0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5018
_exptl_absorpt_correction_T_max  0.7500
_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      150(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            167520
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_av_R_equivalents  0.1224
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.925
_diffrn_reflns_theta_max         50.513
_diffrn_reflns_theta_full        50.513
_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             21909
_reflns_number_gt                11707
_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          ?
_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   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21909
_refine_ls_number_parameters     1444
_refine_ls_number_restraints     3276
_refine_ls_R_factor_all          0.1831
_refine_ls_R_factor_gt           0.1121
_refine_ls_wR_factor_ref         0.3726
_refine_ls_wR_factor_gt          0.3113
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_restrained_S_all      1.188
_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
Cr1 Cr 0.59258(4) 0.35383(6) 0.41966(5) 0.0713(6) Uani 1 1 d D U . . .
Cr2 Cr 0.54091(5) 0.38855(6) 0.39399(6) 0.0791(6) Uani 1 1 d D U . . .
Cr3 Cr 0.80891(4) 0.47727(6) 0.58471(5) 0.0613(5) Uani 1 1 d D . . . .
Cr4 Cr 0.82786(4) 0.55199(6) 0.61102(5) 0.0648(6) Uani 1 1 d D U . . .
Cr5 Cr 0.69885(5) 0.18654(6) 0.66474(5) 0.0693(6) Uani 1 1 d D . . . .
Cr6 Cr 0.68140(5) 0.16493(7) 0.71850(5) 0.0770(6) Uani 1 1 d D . . . .
O1 O 0.6433(2) 0.3208(3) 0.4432(3) 0.120(3) Uani 1 1 d D . . . .
O2 O 0.49077(19) 0.4213(3) 0.3685(3) 0.119(3) Uani 1 1 d D . . . .
O3 O 0.7906(2) 0.4028(3) 0.5606(3) 0.123(3) Uani 1 1 d D . . . .
O4 O 0.8464(2) 0.6257(3) 0.6347(2) 0.111(3) Uani 1 1 d D . . . .
O5 O 0.7155(2) 0.2079(3) 0.6133(2) 0.111(3) Uani 1 1 d D . . . .
O6 O 0.6611(3) 0.1454(4) 0.7681(3) 0.154(4) Uani 1 1 d D . . . .
O1_1 O 0.60728(17) 0.4178(3) 0.4439(2) 0.079(2) Uani 1 1 d . U . . .
O2_1 O 0.55735(19) 0.4501(3) 0.4206(2) 0.093(3) Uani 1 1 d . U . . .
O3_1 O 0.76528(16) 0.5089(2) 0.56090(18) 0.0615(18) Uani 1 1 d . U . . .
O4_1 O 0.78358(18) 0.5799(2) 0.58653(19) 0.0659(19) Uani 1 1 d . U . . .
N1_1 N 0.6355(3) 0.6283(4) 0.5067(4) 0.131(4) Uani 1 1 d D U . . .
C1_1 C 0.5868(3) 0.4506(4) 0.4400(4) 0.091(4) Uani 1 1 d . U . . .
C2_1 C 0.6408(3) 0.5470(4) 0.4949(4) 0.093(4) Uani 1 1 d . U . . .
C3_1 C 0.6305(3) 0.5035(4) 0.4801(4) 0.092(4) Uani 1 1 d . U . . .
H3_1 H 0.644957 0.476626 0.484155 0.111 Uiso 1 1 calc R U . . .
C4_1 C 0.5985(3) 0.4991(4) 0.4587(4) 0.093(3) Uani 1 1 d . U . . .
C5_1 C 0.5776(3) 0.5382(4) 0.4528(4) 0.100(4) Uani 1 1 d . U . . .
H5_1 H 0.556139 0.534418 0.437027 0.120 Uiso 1 1 calc R U . . .
C6_1 C 0.5862(4) 0.5807(5) 0.4685(4) 0.130(5) Uani 1 1 d . U . . .
H6_1 H 0.570908 0.606455 0.465716 0.156 Uiso 1 1 calc R U . . .
C7_1 C 0.6198(3) 0.5864(5) 0.4898(4) 0.118(4) Uani 1 1 d . U . . .
C8_1 C 0.6725(3) 0.5664(4) 0.5176(4) 0.092(3) Uani 1 1 d . U . . .
C9_1 C 0.7035(3) 0.5471(4) 0.5316(3) 0.083(3) Uani 1 1 d . U . . .
H9_1 H 0.707431 0.514234 0.526892 0.100 Uiso 1 1 calc R U . . .
C10_1 C 0.7282(3) 0.5741(4) 0.5518(3) 0.083(3) Uani 1 1 d . U . . .
C11_1 C 0.7232(3) 0.6221(4) 0.5572(4) 0.096(4) Uani 1 1 d . U . . .
H11_1 H 0.741247 0.640827 0.570421 0.115 Uiso 1 1 calc R U . . .
C12_1 C 0.6931(4) 0.6445(5) 0.5445(4) 0.115(4) Uani 1 1 d . U . . .
H12_1 H 0.689820 0.677378 0.549693 0.138 Uiso 1 1 calc R U . . .
C13_1 C 0.6680(4) 0.6159(4) 0.5237(4) 0.109(4) Uani 1 1 d . U . . .
C14_1 C 0.7619(3) 0.5528(4) 0.5677(3) 0.072(3) Uani 1 1 d . U . . .
Br1A_1 Br 0.55822(8) 0.81080(10) 0.51100(14) 0.217(2) Uani 0.821(4) 1 d G U P A
1
C15A_1 C 0.6207(3) 0.6725(3) 0.5113(4) 0.144(4) Uani 0.821(4) 1 d DG U P A 1
C16A_1 C 0.5955(3) 0.6724(2) 0.5289(4) 0.149(4) Uani 0.821(4) 1 d G U P A 1
H16A_1 H 0.591041 0.643978 0.541042 0.179 Uiso 0.821(4) 1 calc R U P A 1
C17A_1 C 0.5767(2) 0.71331(16) 0.5290(3) 0.160(4) Uani 0.821(4) 1 d G U P A 1
H17A_1 H 0.559108 0.713142 0.540825 0.192 Uiso 0.821(4) 1 calc R U P A 1
C18A_1 C 0.58405(11) 0.75453(14) 0.51153(17) 0.159(4) Uani 0.821(4) 1 d G U P A
1
C19A_1 C 0.60952(19) 0.7557(3) 0.4943(3) 0.161(4) Uani 0.821(4) 1 d G U P A 1
H19A_1 H 0.614543 0.784504 0.483056 0.193 Uiso 0.821(4) 1 calc R U P A 1
C20A_1 C 0.6277(2) 0.7140(4) 0.4938(4) 0.154(4) Uani 0.821(4) 1 d G U P A 1
H20A_1 H 0.645017 0.713921 0.481529 0.185 Uiso 0.821(4) 1 calc R U P A 1
Br1B_1 Br 0.5636(4) 0.8160(5) 0.4692(7) 0.217(2) Uani 0.179(4) 1 d G U P A 2
C15B_1 C 0.6177(11) 0.6707(10) 0.5038(17) 0.144(4) Uani 0.179(4) 1 d DG U P A 2
C16B_1 C 0.6055(15) 0.6962(13) 0.5292(14) 0.149(4) Uani 0.179(4) 1 d G U P A 2
H16B_1 H 0.608273 0.683964 0.553783 0.179 Uiso 0.179(4) 1 calc R U P A 2
C17B_1 C 0.5893(13) 0.7395(12) 0.5193(10) 0.160(4) Uani 0.179(4) 1 d G U P A 2
H17B_1 H 0.580645 0.756957 0.536714 0.192 Uiso 0.179(4) 1 calc R U P A 2
C18B_1 C 0.5861(5) 0.7569(5) 0.4834(9) 0.159(4) Uani 0.179(4) 1 d G U P A 2
C19B_1 C 0.5986(11) 0.7324(12) 0.4577(12) 0.161(4) Uani 0.179(4) 1 d G U P A 2
H19B_1 H 0.596633 0.745307 0.433499 0.193 Uiso 0.179(4) 1 calc R U P A 2
C20B_1 C 0.6142(13) 0.6885(13) 0.4679(16) 0.154(4) Uani 0.179(4) 1 d G U P A 2
H20B_1 H 0.622472 0.670673 0.450364 0.185 Uiso 0.179(4) 1 calc R U P A 2
N1_2 N 0.5087(3) 0.2897(6) 0.5938(4) 0.144(4) Uani 1 1 d D U . . .
O1_2 O 0.57671(19) 0.3347(3) 0.4638(2) 0.081(2) Uani 1 1 d . U . . .
O2_2 O 0.52732(19) 0.3655(3) 0.4385(2) 0.093(2) Uani 1 1 d . U . . .
O3_2 O 0.65353(19) 0.2145(3) 0.6430(2) 0.077(2) Uani 1 1 d . U . . .
O4_2 O 0.6374(2) 0.1932(3) 0.6942(2) 0.084(2) Uani 1 1 d . U . . .
C1_2 C 0.5475(3) 0.3432(5) 0.4644(4) 0.091(3) Uani 1 1 d . U . . .
C2_2 C 0.5455(3) 0.2920(6) 0.5582(4) 0.110(4) Uani 1 1 d . U . . .
C3_2 C 0.5570(3) 0.3057(5) 0.5280(4) 0.110(4) Uani 1 1 d . U . . .
H3_2 H 0.579124 0.299438 0.527913 0.132 Uiso 1 1 calc R U . . .
C4_2 C 0.5362(3) 0.3288(5) 0.4977(4) 0.107(4) Uani 1 1 d . U . . .
C5_2 C 0.5045(4) 0.3414(6) 0.5007(5) 0.127(4) Uani 1 1 d . U . . .
H5_2 H 0.490913 0.359884 0.481196 0.153 Uiso 1 1 calc R U . . .
C6_2 C 0.4920(4) 0.3281(6) 0.5308(5) 0.124(4) Uani 1 1 d . U . . .
H6_2 H 0.470069 0.334835 0.531612 0.149 Uiso 1 1 calc R U . . .
C7_2 C 0.5138(4) 0.3046(6) 0.5593(5) 0.121(4) Uani 1 1 d . U . . .
C8_2 C 0.5612(4) 0.2675(6) 0.5926(4) 0.112(4) Uani 1 1 d . U . . .
C9_2 C 0.5922(4) 0.2495(5) 0.6090(4) 0.104(4) Uani 1 1 d . U . . .
H9_2 H 0.608945 0.250814 0.595958 0.125 Uiso 1 1 calc R U . . .
C10_2 C 0.5987(4) 0.2296(5) 0.6444(4) 0.107(4) Uani 1 1 d . U . . .
C11_2 C 0.5751(4) 0.2259(6) 0.6642(4) 0.123(4) Uani 1 1 d . U . . .
H11_2 H 0.580210 0.210390 0.687850 0.147 Uiso 1 1 calc R U . . .
C12_2 C 0.5441(4) 0.2447(6) 0.6499(5) 0.127(4) Uani 1 1 d . U . . .
H12_2 H 0.527730 0.243703 0.663507 0.152 Uiso 1 1 calc R U . . .
C13_2 C 0.5380(4) 0.2658(6) 0.6136(5) 0.122(4) Uani 1 1 d . U . . .
C14_2 C 0.6327(4) 0.2110(5) 0.6623(4) 0.090(3) Uani 1 1 d . U . . .
Br1A_2 Br 0.3868(3) 0.3341(6) 0.6457(4) 0.315(5) Uani 0.570(11) 1 d G U P B 1
C15A_2 C 0.4799(3) 0.2977(6) 0.6048(5) 0.172(4) Uani 0.570(11) 1 d DG U P B 1
C16A_2 C 0.4494(4) 0.2836(8) 0.5840(5) 0.181(4) Uani 0.570(11) 1 d G U P B 1
H16A_2 H 0.447541 0.266476 0.561366 0.217 Uiso 0.570(11) 1 calc R U P B 1
C17A_2 C 0.4215(3) 0.2942(8) 0.5958(4) 0.199(4) Uani 0.570(11) 1 d G U P B 1
H17A_2 H 0.400381 0.284940 0.581342 0.239 Uiso 0.570(11) 1 calc R U P B 1
C18A_2 C 0.4249(2) 0.3187(4) 0.6293(3) 0.209(4) Uani 0.570(11) 1 d G U P B 1
C19A_2 C 0.4552(3) 0.3324(8) 0.6509(4) 0.199(4) Uani 0.570(11) 1 d G U P B 1
H19A_2 H 0.457126 0.348374 0.674001 0.239 Uiso 0.570(11) 1 calc R U P B 1
C20A_2 C 0.4829(3) 0.3223(8) 0.6382(5) 0.182(4) Uani 0.570(11) 1 d G U P B 1
H20A_2 H 0.503983 0.332206 0.652395 0.218 Uiso 0.570(11) 1 calc R U P B 1
Br1B_2 Br 0.3801(4) 0.3133(9) 0.6308(6) 0.315(5) Uani 0.430(11) 1 d G U P B 2
C15B_2 C 0.4799(3) 0.2977(6) 0.6048(5) 0.172(4) Uani 0.430(11) 1 d DG U P B 2
C16B_2 C 0.4635(6) 0.2527(12) 0.6094(10) 0.181(4) Uani 0.430(11) 1 d G U P B 2
H16B_2 H 0.472889 0.222006 0.607545 0.217 Uiso 0.430(11) 1 calc R U P B 2
C17B_2 C 0.4329(6) 0.2584(9) 0.6167(8) 0.199(4) Uani 0.430(11) 1 d G U P B 2
H17B_2 H 0.417712 0.232812 0.615172 0.239 Uiso 0.430(11) 1 calc R U P B 2
C18B_2 C 0.4249(2) 0.3187(4) 0.6293(3) 0.209(4) Uani 0.430(11) 1 d G U P B 2
C19B_2 C 0.4409(5) 0.3447(9) 0.6189(9) 0.199(4) Uani 0.430(11) 1 d G U P B 2
H19B_2 H 0.432314 0.376442 0.614891 0.239 Uiso 0.430(11) 1 calc R U P B 2
C20B_2 C 0.4711(5) 0.3383(12) 0.6108(11) 0.182(4) Uani 0.430(11) 1 d G U P B 2
H20B_2 H 0.484855 0.365189 0.609896 0.218 Uiso 0.430(11) 1 calc R U P B 2
O1_3 O 0.57561(16) 0.2915(2) 0.39353(19) 0.0628(18) Uani 1 1 d . U . . .
O2_3 O 0.52663(16) 0.3258(2) 0.3678(2) 0.076(2) Uani 1 1 d . U . . .
O3_3 O 0.64717(17) 0.0502(2) 0.39004(19) 0.0609(18) Uani 1 1 d . U . . .
O4_3 O 0.62848(16) -0.0215(2) 0.36493(18) 0.0611(18) Uani 1 1 d . U . . .
N1_3 N 0.5028(2) 0.1109(3) 0.3098(3) 0.072(2) Uani 1 1 d . U . . .
C1_3 C 0.5462(3) 0.2917(4) 0.3736(3) 0.072(3) Uani 1 1 d . U . . .
C2_3 C 0.5424(3) 0.1598(4) 0.3439(3) 0.063(3) Uani 1 1 d . U . . .
C3_3 C 0.5545(3) 0.2046(4) 0.3601(3) 0.069(3) Uani 1 1 d . U . . .
H3_3 H 0.576613 0.207495 0.374216 0.083 Uiso 1 1 calc R U . . .
C4_3 C 0.5341(3) 0.2435(4) 0.3554(3) 0.070(3) Uani 1 1 d . U . . .
C5_3 C 0.5021(3) 0.2411(4) 0.3338(3) 0.071(3) Uani 1 1 d . U . . .
H5_3 H 0.488682 0.269065 0.330400 0.085 Uiso 1 1 calc R U . . .
C6_3 C 0.4894(3) 0.1978(4) 0.3170(3) 0.073(3) Uani 1 1 d . U . . .
H6_3 H 0.467352 0.195577 0.302465 0.088 Uiso 1 1 calc R U . . .
C7_3 C 0.5096(3) 0.1590(4) 0.3222(3) 0.071(3) Uani 1 1 d . U . . .
C8_3 C 0.5566(3) 0.1130(4) 0.3436(3) 0.067(3) Uani 1 1 d . U . . .
C9_3 C 0.5872(3) 0.0930(4) 0.3596(3) 0.065(3) Uani 1 1 d . U . . .
H9_3 H 0.604248 0.112041 0.374611 0.078 Uiso 1 1 calc R U . . .
C10_3 C 0.5922(3) 0.0460(4) 0.3534(3) 0.068(3) Uani 1 1 d . U . . .
C11_3 C 0.5668(3) 0.0168(4) 0.3319(3) 0.070(3) Uani 1 1 d . U . . .
H11_3 H 0.570876 -0.016295 0.328283 0.084 Uiso 1 1 calc R U . . .
C12_3 C 0.5373(3) 0.0350(4) 0.3168(3) 0.077(3) Uani 1 1 d . U . . .
H12_3 H 0.520605 0.014982 0.302353 0.093 Uiso 1 1 calc R U . . .
C13_3 C 0.5307(3) 0.0831(4) 0.3221(3) 0.074(3) Uani 1 1 d . U . . .
C14_3 C 0.6251(3) 0.0234(4) 0.3704(3) 0.066(3) Uani 1 1 d . U . . .
Br1_3 Br 0.36547(4) 0.04295(7) 0.23355(5) 0.1346(7) Uani 1 1 d G U . . .
C15_3 C 0.47145(6) 0.0941(2) 0.29061(18) 0.077(3) Uani 1 1 d G U . . .
C16_3 C 0.45391(10) 0.1165(2) 0.2587(2) 0.078(3) Uani 1 1 d G U . . .
H16_3 H 0.463534 0.142410 0.248398 0.094 Uiso 1 1 calc R U . . .
C17_3 C 0.42228(9) 0.10169(18) 0.24136(15) 0.090(3) Uani 1 1 d G U . . .
H17_3 H 0.410010 0.117437 0.219514 0.108 Uiso 1 1 calc R U . . .
C18_3 C 0.40894(4) 0.06338(10) 0.25661(8) 0.085(3) Uani 1 1 d G U . . .
C19_3 C 0.42630(8) 0.0398(2) 0.28819(13) 0.084(3) Uani 1 1 d G U . . .
H19_3 H 0.416970 0.013178 0.297882 0.101 Uiso 1 1 calc R U . . .
C20_3 C 0.45776(9) 0.0559(3) 0.30563(17) 0.082(3) Uani 1 1 d G U . . .
H20_3 H 0.469868 0.040621 0.327801 0.098 Uiso 1 1 calc R U . . .
O1_4 O 0.79340(16) 0.4627(2) 0.6307(2) 0.0633(18) Uani 1 1 d . U . . .
O2_4 O 0.81186(16) 0.5337(2) 0.65551(19) 0.0655(18) Uani 1 1 d . U . . .
O3_4 O 0.71414(18) 0.2506(2) 0.6891(2) 0.074(2) Uani 1 1 d . U . . .
O4_4 O 0.69839(19) 0.2300(3) 0.7404(2) 0.078(2) Uani 1 1 d . U . . .
N1_4 N 0.7561(3) 0.4381(3) 0.7827(3) 0.086(3) Uani 1 1 d . U . . .
C1_4 C 0.7978(3) 0.4946(4) 0.6559(3) 0.064(3) Uani 1 1 d . U . . .
C2_4 C 0.7626(3) 0.4249(4) 0.7262(3) 0.066(3) Uani 1 1 d . U . . .
C3_4 C 0.7727(3) 0.4374(4) 0.6933(3) 0.069(3) Uani 1 1 d . U . . .
H3_4 H 0.769802 0.415089 0.673341 0.083 Uiso 1 1 calc R U . . .
C4_4 C 0.7865(3) 0.4814(4) 0.6905(3) 0.063(3) Uani 1 1 d . U . . .
C5_4 C 0.7924(3) 0.5133(4) 0.7204(3) 0.070(3) Uani 1 1 d . U . . .
H5_4 H 0.803293 0.542931 0.718986 0.084 Uiso 1 1 calc R U . . .
C6_4 C 0.7822(3) 0.5018(4) 0.7528(3) 0.071(3) Uani 1 1 d . U . . .
H6_4 H 0.785454 0.523650 0.773154 0.085 Uiso 1 1 calc R U . . .
C7_4 C 0.7675(3) 0.4587(4) 0.7541(3) 0.069(3) Uani 1 1 d . U . . .
C8_4 C 0.7469(3) 0.3830(4) 0.7370(3) 0.068(3) Uani 1 1 d . U . . .
C9_4 C 0.7367(3) 0.3394(4) 0.7205(3) 0.075(3) Uani 1 1 d . U . . .
H9_4 H 0.740270 0.332009 0.696778 0.090 Uiso 1 1 calc R U . . .
C10_4 C 0.7214(3) 0.3062(4) 0.7382(3) 0.078(3) Uani 1 1 d . U . . .
C11_4 C 0.7186(3) 0.3174(4) 0.7741(4) 0.095(3) Uani 1 1 d . U . . .
H11_4 H 0.708577 0.294488 0.786748 0.114 Uiso 1 1 calc R U . . .
C12_4 C 0.7297(3) 0.3600(4) 0.7920(4) 0.091(3) Uani 1 1 d . U . . .
H12_4 H 0.727572 0.366838 0.816459 0.109 Uiso 1 1 calc R U . . .
C13_4 C 0.7441(3) 0.3925(4) 0.7722(3) 0.079(3) Uani 1 1 d . U . . .
C14_4 C 0.7102(3) 0.2579(4) 0.7210(4) 0.084(3) Uani 1 1 d . U . . .
Br1_4 Br 0.76140(6) 0.52949(9) 0.93390(6) 0.1739(10) Uani 1 1 d G U . . .
C15_4 C 0.75903(19) 0.4599(3) 0.81896(12) 0.093(3) Uani 1 1 d G U . . .
C16_4 C 0.7465(2) 0.5053(3) 0.82046(6) 0.096(4) Uani 1 1 d G U . . .
H16_4 H 0.737322 0.522336 0.797980 0.115 Uiso 1 1 calc R U . . .
C17_4 C 0.74701(18) 0.5266(2) 0.85452(6) 0.103(4) Uani 1 1 d G U . . .
H17_4 H 0.738633 0.558150 0.855634 0.123 Uiso 1 1 calc R U . . .
C18_4 C 0.76005(8) 0.50074(12) 0.88695(7) 0.107(4) Uani 1 1 d G U . . .
C19_4 C 0.77221(18) 0.45481(15) 0.88605(13) 0.103(4) Uani 1 1 d G U . . .
H19_4 H 0.780547 0.437357 0.908500 0.124 Uiso 1 1 calc R U . . .
C20_4 C 0.7721(2) 0.4344(2) 0.85166(16) 0.093(3) Uani 1 1 d G U . . .
H20_4 H 0.780911 0.403156 0.850536 0.111 Uiso 1 1 calc R U . . .
O1_5 O 0.74283(17) 0.1575(2) 0.6883(2) 0.0676(19) Uani 1 1 d . U . . .
O2_5 O 0.7259(2) 0.1361(2) 0.7394(2) 0.076(2) Uani 1 1 d . U . . .
O3_5 O 0.89388(17) 0.1242(2) 0.6261(2) 0.076(2) Uani 1 1 d . U . . .
O4_5 O 0.94276(19) 0.0894(2) 0.6501(2) 0.083(2) Uani 1 1 d . U . . .
N1_5 N 0.8632(3) 0.0307(4) 0.7678(4) 0.124(3) Uani 1 1 d D U . . .
C1_5 C 0.7465(3) 0.1377(4) 0.7198(4) 0.071(3) Uani 1 1 d . U . . .
C2_5 C 0.8308(4) 0.0831(4) 0.7288(4) 0.089(3) Uani 1 1 d . U . . .
C3_5 C 0.8022(3) 0.1106(4) 0.7164(3) 0.076(3) Uani 1 1 d . U . . .
H3_5 H 0.799999 0.130458 0.695042 0.092 Uiso 1 1 calc R U . . .
C4_5 C 0.7777(3) 0.1100(4) 0.7338(3) 0.077(3) Uani 1 1 d . U . . .
C5_5 C 0.7816(3) 0.0822(4) 0.7667(4) 0.089(3) Uani 1 1 d . U . . .
H5_5 H 0.764993 0.082710 0.779905 0.107 Uiso 1 1 calc R U . . .
C6_5 C 0.8095(4) 0.0541(5) 0.7800(4) 0.104(4) Uani 1 1 d . U . . .
H6_5 H 0.811835 0.035418 0.802022 0.125 Uiso 1 1 calc R U . . .
C7_5 C 0.8335(4) 0.0538(5) 0.7608(4) 0.108(4) Uani 1 1 d . U . . .
C8_5 C 0.8596(3) 0.0771(4) 0.7161(4) 0.086(3) Uani 1 1 d . U . . .
C9_5 C 0.8714(3) 0.0951(4) 0.6877(4) 0.079(3) Uani 1 1 d . U . . .
H9_5 H 0.858540 0.117808 0.671001 0.094 Uiso 1 1 calc R U . . .
C10_5 C 0.9013(3) 0.0814(4) 0.6824(4) 0.084(3) Uani 1 1 d . U . . .
C11_5 C 0.9210(4) 0.0489(5) 0.7074(4) 0.109(4) Uani 1 1 d . U . . .
H11_5 H 0.942113 0.040366 0.704688 0.130 Uiso 1 1 calc R U . . .
C12_5 C 0.9094(4) 0.0298(5) 0.7357(4) 0.118(4) Uani 1 1 d . U . . .
H12_5 H 0.922414 0.006668 0.751840 0.142 Uiso 1 1 calc R U . . .
C13_5 C 0.8794(4) 0.0429(5) 0.7417(4) 0.108(4) Uani 1 1 d . U . . .
C14_5 C 0.9142(3) 0.0992(4) 0.6507(4) 0.078(3) Uani 1 1 d . U . . .
Br1A_5 Br 0.8976(2) -0.1432(2) 0.86654(18) 0.328(4) Uani 0.665(4) 1 d G U P C 1
C15A_5 C 0.8661(5) -0.0095(4) 0.7902(4) 0.147(4) Uani 0.665(4) 1 d DG U P C 1
C16A_5 C 0.8456(4) -0.0488(5) 0.7866(4) 0.154(4) Uani 0.665(4) 1 d G U P C 1
H16A_5 H 0.825148 -0.048462 0.768475 0.185 Uiso 0.665(4) 1 calc R U P C 1
C17A_5 C 0.8547(3) -0.0889(4) 0.8092(3) 0.171(5) Uani 0.665(4) 1 d G U P C 1
H17A_5 H 0.840454 -0.115906 0.806951 0.205 Uiso 0.665(4) 1 calc R U P C 1
C18A_5 C 0.8849(2) -0.0888(2) 0.83502(18) 0.175(5) Uani 0.665(4) 1 d G U P C 1
C19A_5 C 0.9060(3) -0.0502(3) 0.8386(4) 0.168(4) Uani 0.665(4) 1 d G U P C 1
H19A_5 H 0.926889 -0.051089 0.856065 0.202 Uiso 0.665(4) 1 calc R U P C 1
C20A_5 C 0.8963(4) -0.0098(3) 0.8163(4) 0.157(4) Uani 0.665(4) 1 d G U P C 1
H20A_5 H 0.910272 0.017457 0.818848 0.188 Uiso 0.665(4) 1 calc R U P C 1
Br1B_5 Br 0.9372(4) -0.0992(4) 0.8939(3) 0.328(4) Uani 0.335(4) 1 d G U P C 2
C15B_5 C 0.8802(7) -0.0043(10) 0.7951(7) 0.147(4) Uani 0.335(4) 1 d DG U P C 2
C16B_5 C 0.8939(9) -0.0472(11) 0.7881(4) 0.154(4) Uani 0.335(4) 1 d G U P C 2
H16B_5 H 0.891615 -0.057270 0.763052 0.185 Uiso 0.335(4) 1 calc R U P C 2
C17B_5 C 0.9109(8) -0.0759(9) 0.8172(3) 0.171(5) Uani 0.335(4) 1 d G U P C 2
H17B_5 H 0.920097 -0.105738 0.812441 0.205 Uiso 0.335(4) 1 calc R U P C 2
C18B_5 C 0.9143(4) -0.0601(5) 0.8536(4) 0.175(5) Uani 0.335(4) 1 d G U P C 2
C19B_5 C 0.9013(7) -0.0168(7) 0.8612(6) 0.168(4) Uani 0.335(4) 1 d G U P C 2
H19B_5 H 0.904343 -0.006224 0.886263 0.202 Uiso 0.335(4) 1 calc R U P C 2
C20B_5 C 0.8837(8) 0.0110(9) 0.8317(8) 0.157(4) Uani 0.335(4) 1 d G U P C 2
H20B_5 H 0.874100 0.040508 0.836450 0.188 Uiso 0.335(4) 1 calc R U P C 2
O1_6 O 0.68272(17) 0.1219(2) 0.64309(19) 0.0648(18) Uani 1 1 d . U . . .
O2_6 O 0.66646(18) 0.1011(3) 0.6942(2) 0.076(2) Uani 1 1 d . U . . .
O3_6 O 0.67488(17) 0.0049(2) 0.46031(18) 0.0646(19) Uani 1 1 d . U . . .
O4_6 O 0.65741(19) -0.0665(2) 0.4358(2) 0.074(2) Uani 1 1 d . U . . .
N1_6 N 0.6267(3) -0.0840(4) 0.5934(3) 0.100(3) Uani 1 1 d . U . . .
C1_6 C 0.6696(3) 0.0937(4) 0.6608(4) 0.072(3) Uani 1 1 d . U . . .
C2_6 C 0.6484(3) -0.0095(4) 0.5938(3) 0.075(3) Uani 1 1 d . U . . .
C3_6 C 0.6600(3) 0.0348(4) 0.6085(3) 0.067(3) Uani 1 1 d . U . . .
H3_6 H 0.668959 0.057159 0.594387 0.081 Uiso 1 1 calc R U . . .
C4_6 C 0.6581(3) 0.0460(4) 0.6457(3) 0.070(3) Uani 1 1 d . U . . .
C5_6 C 0.6460(3) 0.0118(4) 0.6659(3) 0.080(3) Uani 1 1 d . U . . .
H5_6 H 0.644891 0.019070 0.690572 0.096 Uiso 1 1 calc R U . . .
C6_6 C 0.6355(3) -0.0326(4) 0.6509(4) 0.093(3) Uani 1 1 d . U . . .
H6_6 H 0.628657 -0.056740 0.665534 0.112 Uiso 1 1 calc R U . . .
C7_6 C 0.6352(3) -0.0413(4) 0.6136(4) 0.083(3) Uani 1 1 d . U . . .
C8_6 C 0.6473(3) -0.0326(4) 0.5582(4) 0.084(3) Uani 1 1 d . U . . .
C9_6 C 0.6564(3) -0.0163(4) 0.5260(3) 0.075(3) Uani 1 1 d . U . . .
H9_6 H 0.665532 0.014834 0.524944 0.090 Uiso 1 1 calc R U . . .
C10_6 C 0.6513(3) -0.0488(4) 0.4950(3) 0.079(3) Uani 1 1 d . U . . .
C11_6 C 0.6361(3) -0.0935(4) 0.4966(4) 0.090(3) Uani 1 1 d . U . . .
H11_6 H 0.631319 -0.113823 0.475274 0.108 Uiso 1 1 calc R U . . .
C12_6 C 0.6281(4) -0.1079(4) 0.5283(4) 0.109(4) Uani 1 1 d . U . . .
H12_6 H 0.618305 -0.138490 0.529371 0.130 Uiso 1 1 calc R U . . .
C13_6 C 0.6347(3) -0.0768(4) 0.5601(4) 0.094(3) Uani 1 1 d . U . . .
C14_6 C 0.6616(3) -0.0354(4) 0.4616(4) 0.071(3) Uani 1 1 d . U . . .
Br1_6 Br 0.56822(10) -0.26895(10) 0.63221(14) 0.300(2) Uani 1 1 d G U . . .
C15_6 C 0.6143(2) -0.1246(2) 0.6067(2) 0.108(4) Uani 1 1 d G U . . .
C16_6 C 0.5852(2) -0.12425(12) 0.6171(3) 0.128(4) Uani 1 1 d G U . . .
H16_6 H 0.574546 -0.094515 0.619078 0.153 Uiso 1 1 calc R U . . .
C17_6 C 0.57113(19) -0.16702(10) 0.6248(3) 0.154(5) Uani 1 1 d G U . . .
H17_6 H 0.551162 -0.166859 0.632384 0.185 Uiso 1 1 calc R U . . .
C18_6 C 0.58685(11) -0.21004(11) 0.62130(11) 0.163(5) Uani 1 1 d G U . . .
C19_6 C 0.61574(15) -0.2112(2) 0.6103(2) 0.153(5) Uani 1 1 d G U . . .
H19_6 H 0.625880 -0.241048 0.607393 0.184 Uiso 1 1 calc R U . . .
C20_6 C 0.6298(2) -0.1679(3) 0.6034(3) 0.120(4) Uani 1 1 d G U . . .
H20_6 H 0.650044 -0.167968 0.596408 0.145 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
Cr1 O1_2 1.986(9) . ?
Cr1 O3_5 2.015(8) 7_656 ?
Cr1 O1_1 2.016(7) . ?
Cr1 O1_3 2.024(7) . ?
Cr1 O1 2.286(7) . ?
Cr1 Cr2 2.351(2) . ?
Cr2 O2_2 1.981(9) . ?
Cr2 O2_1 2.007(8) . ?
Cr2 O2_3 2.011(7) . ?
Cr2 O4_5 2.018(9) 7_656 ?
Cr2 O2 2.274(7) . ?
Cr3 O3_3 2.002(7) 7_656 ?
Cr3 O1_4 2.013(7) . ?
Cr3 O3_6 2.016(7) 7_656 ?
Cr3 O3_1 2.027(7) . ?
Cr3 O3 2.305(7) . ?
Cr3 Cr4 2.345(2) . ?
Cr4 O2_4 1.996(7) . ?
Cr4 O4_1 2.012(7) . ?
Cr4 O4_3 2.016(7) 7_656 ?
Cr4 O4_6 2.022(7) 7_656 ?
Cr4 O4 2.284(7) . ?
Cr5 O1_5 2.008(7) . ?
Cr5 O1_6 2.014(7) . ?
Cr5 O3_4 2.025(7) . ?
Cr5 O3_2 2.030(8) . ?
Cr5 O5 2.269(7) . ?
Cr5 Cr6 2.366(3) . ?
Cr6 O4_2 2.004(9) . ?
Cr6 O2_5 2.006(8) . ?
Cr6 O2_6 2.015(7) . ?
Cr6 O4_4 2.035(7) . ?
Cr6 O6 2.277(8) . ?
O1_1 C1_1 1.237(12) . ?
O2_1 C1_1 1.269(13) . ?
O3_1 C14_1 1.259(12) . ?
O4_1 C14_1 1.250(12) . ?
N1_1 C15B_1 1.385(17) . ?
N1_1 C13_1 1.400(16) . ?
N1_1 C7_1 1.405(16) . ?
N1_1 C15A_1 1.407(10) . ?
C1_1 C4_1 1.537(16) . ?
C2_1 C3_1 1.351(16) . ?
C2_1 C7_1 1.389(16) . ?
C2_1 C8_1 1.487(17) . ?
C3_1 C4_1 1.388(15) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.379(15) . ?
C5_1 C6_1 1.325(16) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.444(18) . ?
C6_1 H6_1 0.9500 . ?
C8_1 C9_1 1.387(16) . ?
C8_1 C13_1 1.414(15) . ?
C9_1 C10_1 1.346(15) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.371(15) . ?
C10_1 C14_1 1.515(16) . ?
C11_1 C12_1 1.382(16) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.389(17) . ?
C12_1 H12_1 0.9500 . ?
Br1A_1 C18A_1 1.9009 . ?
C15A_1 C16A_1 1.3754 . ?
C15A_1 C20A_1 1.3900 . ?
C16A_1 C17A_1 1.3874 . ?
C16A_1 H16A_1 0.9500 . ?
C17A_1 C18A_1 1.3876 . ?
C17A_1 H17A_1 0.9500 . ?
C18A_1 C19A_1 1.3780 . ?
C19A_1 C20A_1 1.3924 . ?
C19A_1 H19A_1 0.9500 . ?
C20A_1 H20A_1 0.9500 . ?
Br1B_1 C18B_1 1.9010 . ?
C15B_1 C16B_1 1.3753 . ?
C15B_1 C20B_1 1.3900 . ?
C16B_1 C17B_1 1.3874 . ?
C16B_1 H16B_1 0.9500 . ?
C17B_1 C18B_1 1.3877 . ?
C17B_1 H17B_1 0.9500 . ?
C18B_1 C19B_1 1.3779 . ?
C19B_1 C20B_1 1.3923 . ?
C19B_1 H19B_1 0.9500 . ?
C20B_1 H20B_1 0.9500 . ?
N1_2 C15B_2 1.392(15) . ?
N1_2 C15A_2 1.392(15) . ?
N1_2 C7_2 1.410(19) . ?
N1_2 C13_2 1.428(19) . ?
O1_2 C1_2 1.256(14) . ?
O2_2 C1_2 1.273(14) . ?
O3_2 C14_2 1.266(14) . ?
O4_2 C14_2 1.248(14) . ?
C1_2 C4_2 1.482(19) . ?
C2_2 C3_2 1.376(18) . ?
C2_2 C7_2 1.390(18) . ?
C2_2 C8_2 1.447(19) . ?
C3_2 C4_2 1.395(18) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.412(19) . ?
C5_2 C6_2 1.40(2) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.378(19) . ?
C6_2 H6_2 0.9500 . ?
C8_2 C9_2 1.388(18) . ?
C8_2 C13_2 1.394(19) . ?
C9_2 C10_2 1.384(18) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.381(18) . ?
C10_2 C14_2 1.510(19) . ?
C11_2 C12_2 1.382(19) . ?
C11_2 H11_2 0.9500 . ?
C12_2 C13_2 1.43(2) . ?
C12_2 H12_2 0.9500 . ?
Br1A_2 C18A_2 1.9013 . ?
C15A_2 C16A_2 1.3754 . ?
C15A_2 C20A_2 1.3901 . ?
C16A_2 C17A_2 1.3875 . ?
C16A_2 H16A_2 0.9500 . ?
C17A_2 C18A_2 1.3877 . ?
C17A_2 H17A_2 0.9500 . ?
C18A_2 C19A_2 1.3778 . ?
C19A_2 C20A_2 1.3925 . ?
C19A_2 H19A_2 0.9500 . ?
C20A_2 H20A_2 0.9500 . ?
Br1B_2 C18B_2 1.90(2) . ?
C15B_2 C20B_2 1.22(3) . ?
C15B_2 C16B_2 1.46(4) . ?
C16B_2 C17B_2 1.3875 . ?
C16B_2 H16B_2 0.9500 . ?
C17B_2 C18B_2 1.79(3) . ?
C17B_2 H17B_2 0.9500 . ?
C18B_2 C19B_2 1.12(3) . ?
C19B_2 C20B_2 1.3923 . ?
C19B_2 H19B_2 0.9500 . ?
C20B_2 H20B_2 0.9500 . ?
O1_3 C1_3 1.271(12) . ?
O2_3 C1_3 1.240(12) . ?
O3_3 C14_3 1.267(12) . ?
O4_3 C14_3 1.278(12) . ?
N1_3 C13_3 1.382(13) . ?
N1_3 C15_3 1.411(9) . ?
N1_3 C7_3 1.419(13) . ?
C1_3 C4_3 1.526(15) . ?
C2_3 C7_3 1.411(14) . ?
C2_3 C3_3 1.418(14) . ?
C2_3 C8_3 1.433(14) . ?
C3_3 C4_3 1.363(13) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.384(14) . ?
C5_3 C6_3 1.397(14) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.358(14) . ?
C6_3 H6_3 0.9500 . ?
C8_3 C9_3 1.390(14) . ?
C8_3 C13_3 1.442(14) . ?
C9_3 C10_3 1.352(14) . ?
C9_3 H9_3 0.9500 . ?
C10_3 C11_3 1.416(14) . ?
C10_3 C14_3 1.509(15) . ?
C11_3 C12_3 1.326(14) . ?
C11_3 H11_3 0.9500 . ?
C12_3 C13_3 1.389(15) . ?
C12_3 H12_3 0.9500 . ?
Br1_3 C18_3 1.9010 . ?
C15_3 C16_3 1.3752 . ?
C15_3 C20_3 1.3900 . ?
C16_3 C17_3 1.3875 . ?
C16_3 H16_3 0.9500 . ?
C17_3 C18_3 1.3877 . ?
C17_3 H17_3 0.9500 . ?
C18_3 C19_3 1.3779 . ?
C19_3 C20_3 1.3925 . ?
C19_3 H19_3 0.9500 . ?
C20_3 H20_3 0.9500 . ?
O1_4 C1_4 1.267(12) . ?
O2_4 C1_4 1.238(11) . ?
O3_4 C14_4 1.249(13) . ?
O4_4 C14_4 1.243(13) . ?
N1_4 C13_4 1.383(14) . ?
N1_4 C7_4 1.389(14) . ?
N1_4 C15_4 1.450(10) . ?
C1_4 C4_4 1.522(15) . ?
C2_4 C7_4 1.375(14) . ?
C2_4 C3_4 1.428(14) . ?
C2_4 C8_4 1.444(15) . ?
C3_4 C4_4 1.368(14) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.390(14) . ?
C5_4 C6_4 1.410(14) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C7_4 1.352(14) . ?
C6_4 H6_4 0.9500 . ?
C8_4 C13_4 1.366(14) . ?
C8_4 C9_4 1.375(14) . ?
C9_4 C10_4 1.381(15) . ?
C9_4 H9_4 0.9500 . ?
C10_4 C11_4 1.398(16) . ?
C10_4 C14_4 1.508(16) . ?
C11_4 C12_4 1.380(16) . ?
C11_4 H11_4 0.9500 . ?
C12_4 C13_4 1.394(15) . ?
C12_4 H12_4 0.9500 . ?
Br1_4 C18_4 1.9012 . ?
C15_4 C16_4 1.3752 . ?
C15_4 C20_4 1.3900 . ?
C16_4 C17_4 1.3875 . ?
C16_4 H16_4 0.9500 . ?
C17_4 C18_4 1.3876 . ?
C17_4 H17_4 0.9500 . ?
C18_4 C19_4 1.3777 . ?
C19_4 C20_4 1.3923 . ?
C19_4 H19_4 0.9500 . ?
C20_4 H20_4 0.9500 . ?
O1_5 C1_5 1.260(13) . ?
O2_5 C1_5 1.265(13) . ?
O3_5 C14_5 1.286(14) . ?
O4_5 C14_5 1.237(13) . ?
N1_5 C13_5 1.359(17) . ?
N1_5 C7_5 1.369(18) . ?
N1_5 C15A_5 1.379(12) . ?
N1_5 C15B_5 1.458(14) . ?
C1_5 C4_5 1.498(17) . ?
C2_5 C3_5 1.405(16) . ?
C2_5 C8_5 1.412(17) . ?
C2_5 C7_5 1.420(18) . ?
C3_5 C4_5 1.345(15) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.418(16) . ?
C5_5 C6_5 1.390(17) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C7_5 1.375(19) . ?
C6_5 H6_5 0.9500 . ?
C8_5 C9_5 1.370(16) . ?
C8_5 C13_5 1.447(18) . ?
C9_5 C10_5 1.373(16) . ?
C9_5 H9_5 0.9500 . ?
C10_5 C11_5 1.405(17) . ?
C10_5 C14_5 1.497(17) . ?
C11_5 C12_5 1.371(19) . ?
C11_5 H11_5 0.9500 . ?
C12_5 C13_5 1.385(19) . ?
C12_5 H12_5 0.9500 . ?
Br1A_5 C18A_5 1.9010 . ?
C15A_5 C16A_5 1.3754 . ?
C15A_5 C20A_5 1.3899 . ?
C16A_5 C17A_5 1.3874 . ?
C16A_5 H16A_5 0.9500 . ?
C17A_5 C18A_5 1.3878 . ?
C17A_5 H17A_5 0.9500 . ?
C18A_5 C19A_5 1.3779 . ?
C19A_5 C20A_5 1.3924 . ?
C19A_5 H19A_5 0.9500 . ?
C20A_5 H20A_5 0.9500 . ?
Br1B_5 C18B_5 1.9010 . ?
C15B_5 C16B_5 1.3751 . ?
C15B_5 C20B_5 1.3900 . ?
C16B_5 C17B_5 1.3875 . ?
C16B_5 H16B_5 0.9500 . ?
C17B_5 C18B_5 1.3878 . ?
C17B_5 H17B_5 0.9500 . ?
C18B_5 C19B_5 1.3778 . ?
C19B_5 C20B_5 1.3924 . ?
C19B_5 H19B_5 0.9500 . ?
C20B_5 H20B_5 0.9500 . ?
O1_6 C1_6 1.238(12) . ?
O2_6 C1_6 1.293(13) . ?
O3_6 C14_6 1.257(11) . ?
O4_6 C14_6 1.269(12) . ?
N1_6 C13_6 1.370(15) . ?
N1_6 C15_6 1.383(10) . ?
N1_6 C7_6 1.401(14) . ?
C1_6 C4_6 1.473(15) . ?
C2_6 C7_6 1.353(15) . ?
C2_6 C3_6 1.382(14) . ?
C2_6 C8_6 1.459(16) . ?
C3_6 C4_6 1.433(14) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.381(14) . ?
C5_6 C6_6 1.379(15) . ?
C5_6 H5_6 0.9500 . ?
C6_6 C7_6 1.399(16) . ?
C6_6 H6_6 0.9500 . ?
C8_6 C13_6 1.348(15) . ?
C8_6 C9_6 1.415(15) . ?
C9_6 C10_6 1.434(15) . ?
C9_6 H9_6 0.9500 . ?
C10_6 C11_6 1.403(14) . ?
C10_6 C14_6 1.457(15) . ?
C11_6 C12_6 1.362(16) . ?
C11_6 H11_6 0.9500 . ?
C12_6 C13_6 1.430(17) . ?
C12_6 H12_6 0.9500 . ?
Br1_6 C18_6 1.9010 . ?
C15_6 C16_6 1.3753 . ?
C15_6 C20_6 1.3899 . ?
C16_6 C17_6 1.3875 . ?
C16_6 H16_6 0.9500 . ?
C17_6 C18_6 1.3877 . ?
C17_6 H17_6 0.9500 . ?
C18_6 C19_6 1.3777 . ?
C19_6 C20_6 1.3923 . ?
C19_6 H19_6 0.9500 . ?
C20_6 H20_6 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_2 Cr1 O3_5 176.4(3) . 7_656 ?
O1_2 Cr1 O1_1 89.9(3) . . ?
O3_5 Cr1 O1_1 89.3(3) 7_656 . ?
O1_2 Cr1 O1_3 90.8(3) . . ?
O3_5 Cr1 O1_3 89.8(3) 7_656 . ?
O1_1 Cr1 O1_3 176.8(3) . . ?
O1_2 Cr1 O1 93.2(3) . . ?
O3_5 Cr1 O1 90.4(3) 7_656 . ?
O1_1 Cr1 O1 91.8(3) . . ?
O1_3 Cr1 O1 91.3(3) . . ?
O1_2 Cr1 Cr2 88.5(2) . . ?
O3_5 Cr1 Cr2 88.0(2) 7_656 . ?
O1_1 Cr1 Cr2 88.2(2) . . ?
O1_3 Cr1 Cr2 88.7(2) . . ?
O1 Cr1 Cr2 178.3(3) . . ?
O2_2 Cr2 O2_1 90.1(4) . . ?
O2_2 Cr2 O2_3 90.5(3) . . ?
O2_1 Cr2 O2_3 177.3(3) . . ?
O2_2 Cr2 O4_5 176.9(3) . 7_656 ?
O2_1 Cr2 O4_5 89.6(3) . 7_656 ?
O2_3 Cr2 O4_5 89.6(3) . 7_656 ?
O2_2 Cr2 O2 92.4(4) . . ?
O2_1 Cr2 O2 91.9(3) . . ?
O2_3 Cr2 O2 90.7(3) . . ?
O4_5 Cr2 O2 90.8(3) 7_656 . ?
O2_2 Cr2 Cr1 87.9(2) . . ?
O2_1 Cr2 Cr1 88.9(2) . . ?
O2_3 Cr2 Cr1 88.5(2) . . ?
O4_5 Cr2 Cr1 89.0(2) 7_656 . ?
O2 Cr2 Cr1 179.2(3) . . ?
O3_3 Cr3 O1_4 89.2(3) 7_656 . ?
O3_3 Cr3 O3_6 90.9(3) 7_656 7_656 ?
O1_4 Cr3 O3_6 177.2(3) . 7_656 ?
O3_3 Cr3 O3_1 176.5(3) 7_656 . ?
O1_4 Cr3 O3_1 90.2(3) . . ?
O3_6 Cr3 O3_1 89.5(3) 7_656 . ?
O3_3 Cr3 O3 91.1(3) 7_656 . ?
O1_4 Cr3 O3 89.9(3) . . ?
O3_6 Cr3 O3 92.9(3) 7_656 . ?
O3_1 Cr3 O3 92.4(3) . . ?
O3_3 Cr3 Cr4 88.0(2) 7_656 . ?
O1_4 Cr3 Cr4 88.6(2) . . ?
O3_6 Cr3 Cr4 88.6(2) 7_656 . ?
O3_1 Cr3 Cr4 88.49(19) . . ?
O3 Cr3 Cr4 178.3(3) . . ?
O2_4 Cr4 O4_1 90.2(3) . . ?
O2_4 Cr4 O4_3 89.3(3) . 7_656 ?
O4_1 Cr4 O4_3 177.8(3) . 7_656 ?
O2_4 Cr4 O4_6 176.2(3) . 7_656 ?
O4_1 Cr4 O4_6 89.2(3) . 7_656 ?
O4_3 Cr4 O4_6 91.2(3) 7_656 7_656 ?
O2_4 Cr4 O4 93.7(3) . . ?
O4_1 Cr4 O4 91.0(3) . . ?
O4_3 Cr4 O4 91.2(3) 7_656 . ?
O4_6 Cr4 O4 90.1(3) 7_656 . ?
O2_4 Cr4 Cr3 88.2(2) . . ?
O4_1 Cr4 Cr3 88.5(2) . . ?
O4_3 Cr4 Cr3 89.40(18) 7_656 . ?
O4_6 Cr4 Cr3 88.1(2) 7_656 . ?
O4 Cr4 Cr3 178.0(2) . . ?
O1_5 Cr5 O1_6 89.8(3) . . ?
O1_5 Cr5 O3_4 90.3(3) . . ?
O1_6 Cr5 O3_4 176.7(3) . . ?
O1_5 Cr5 O3_2 177.1(3) . . ?
O1_6 Cr5 O3_2 89.7(3) . . ?
O3_4 Cr5 O3_2 90.1(3) . . ?
O1_5 Cr5 O5 91.4(3) . . ?
O1_6 Cr5 O5 92.4(3) . . ?
O3_4 Cr5 O5 90.8(3) . . ?
O3_2 Cr5 O5 91.5(3) . . ?
O1_5 Cr5 Cr6 88.8(2) . . ?
O1_6 Cr5 Cr6 87.9(2) . . ?
O3_4 Cr5 Cr6 88.8(2) . . ?
O3_2 Cr5 Cr6 88.3(2) . . ?
O5 Cr5 Cr6 179.6(3) . . ?
O4_2 Cr6 O2_5 176.2(3) . . ?
O4_2 Cr6 O2_6 89.7(3) . . ?
O2_5 Cr6 O2_6 88.7(3) . . ?
O4_2 Cr6 O4_4 91.3(3) . . ?
O2_5 Cr6 O4_4 90.0(3) . . ?
O2_6 Cr6 O4_4 176.0(3) . . ?
O4_2 Cr6 O6 87.9(4) . . ?
O2_5 Cr6 O6 95.6(4) . . ?
O2_6 Cr6 O6 90.7(4) . . ?
O4_4 Cr6 O6 93.2(4) . . ?
O4_2 Cr6 Cr5 88.3(2) . . ?
O2_5 Cr6 Cr5 88.2(2) . . ?
O2_6 Cr6 Cr5 88.6(2) . . ?
O4_4 Cr6 Cr5 87.6(2) . . ?
O6 Cr6 Cr5 176.1(3) . . ?
C1_1 O1_1 Cr1 118.1(7) . . ?
C1_1 O2_1 Cr2 117.1(7) . . ?
C14_1 O3_1 Cr3 117.9(7) . . ?
C14_1 O4_1 Cr4 118.9(7) . . ?
C15B_1 N1_1 C13_1 134(2) . . ?
C15B_1 N1_1 C7_1 119(2) . . ?
C13_1 N1_1 C7_1 107.2(10) . . ?
C13_1 N1_1 C15A_1 125.0(10) . . ?
C7_1 N1_1 C15A_1 127.0(11) . . ?
O1_1 C1_1 O2_1 127.7(11) . . ?
O1_1 C1_1 C4_1 117.4(11) . . ?
O2_1 C1_1 C4_1 114.9(10) . . ?
C3_1 C2_1 C7_1 121.5(12) . . ?
C3_1 C2_1 C8_1 134.5(11) . . ?
C7_1 C2_1 C8_1 104.0(10) . . ?
C2_1 C3_1 C4_1 118.3(11) . . ?
C2_1 C3_1 H3_1 120.8 . . ?
C4_1 C3_1 H3_1 120.8 . . ?
C5_1 C4_1 C3_1 120.8(11) . . ?
C5_1 C4_1 C1_1 120.0(11) . . ?
C3_1 C4_1 C1_1 119.2(10) . . ?
C6_1 C5_1 C4_1 122.6(12) . . ?
C6_1 C5_1 H5_1 118.7 . . ?
C4_1 C5_1 H5_1 118.7 . . ?
C5_1 C6_1 C7_1 117.3(12) . . ?
C5_1 C6_1 H6_1 121.3 . . ?
C7_1 C6_1 H6_1 121.3 . . ?
C2_1 C7_1 N1_1 112.2(12) . . ?
C2_1 C7_1 C6_1 119.4(12) . . ?
N1_1 C7_1 C6_1 128.4(12) . . ?
C9_1 C8_1 C13_1 117.7(12) . . ?
C9_1 C8_1 C2_1 134.4(10) . . ?
C13_1 C8_1 C2_1 107.9(11) . . ?
C10_1 C9_1 C8_1 121.0(11) . . ?
C10_1 C9_1 H9_1 119.5 . . ?
C8_1 C9_1 H9_1 119.5 . . ?
C9_1 C10_1 C11_1 119.9(12) . . ?
C9_1 C10_1 C14_1 121.0(10) . . ?
C11_1 C10_1 C14_1 119.2(11) . . ?
C10_1 C11_1 C12_1 123.3(12) . . ?
C10_1 C11_1 H11_1 118.3 . . ?
C12_1 C11_1 H11_1 118.3 . . ?
C11_1 C12_1 C13_1 115.7(11) . . ?
C11_1 C12_1 H12_1 122.1 . . ?
C13_1 C12_1 H12_1 122.1 . . ?
C12_1 C13_1 N1_1 129.1(11) . . ?
C12_1 C13_1 C8_1 122.2(12) . . ?
N1_1 C13_1 C8_1 108.7(11) . . ?
O4_1 C14_1 O3_1 126.2(11) . . ?
O4_1 C14_1 C10_1 117.5(10) . . ?
O3_1 C14_1 C10_1 116.2(10) . . ?
C16A_1 C15A_1 C20A_1 120.2 . . ?
C16A_1 C15A_1 N1_1 118.2(11) . . ?
C20A_1 C15A_1 N1_1 120.9(11) . . ?
C15A_1 C16A_1 C17A_1 120.5 . . ?
C15A_1 C16A_1 H16A_1 119.7 . . ?
C17A_1 C16A_1 H16A_1 119.7 . . ?
C16A_1 C17A_1 C18A_1 118.7 . . ?
C16A_1 C17A_1 H17A_1 120.7 . . ?
C18A_1 C17A_1 H17A_1 120.7 . . ?
C19A_1 C18A_1 C17A_1 121.7 . . ?
C19A_1 C18A_1 Br1A_1 119.0 . . ?
C17A_1 C18A_1 Br1A_1 119.3 . . ?
C18A_1 C19A_1 C20A_1 118.8 . . ?
C18A_1 C19A_1 H19A_1 120.6 . . ?
C20A_1 C19A_1 H19A_1 120.6 . . ?
C15A_1 C20A_1 C19A_1 120.0 . . ?
C15A_1 C20A_1 H20A_1 120.0 . . ?
C19A_1 C20A_1 H20A_1 120.0 . . ?
C16B_1 C15B_1 N1_1 132(3) . . ?
C16B_1 C15B_1 C20B_1 120.2 . . ?
N1_1 C15B_1 C20B_1 107(3) . . ?
C15B_1 C16B_1 C17B_1 120.5 . . ?
C15B_1 C16B_1 H16B_1 119.7 . . ?
C17B_1 C16B_1 H16B_1 119.7 . . ?
C16B_1 C17B_1 C18B_1 118.7 . . ?
C16B_1 C17B_1 H17B_1 120.7 . . ?
C18B_1 C17B_1 H17B_1 120.7 . . ?
C19B_1 C18B_1 C17B_1 121.7 . . ?
C19B_1 C18B_1 Br1B_1 119.0 . . ?
C17B_1 C18B_1 Br1B_1 119.2 . . ?
C18B_1 C19B_1 C20B_1 118.8 . . ?
C18B_1 C19B_1 H19B_1 120.6 . . ?
C20B_1 C19B_1 H19B_1 120.6 . . ?
C15B_1 C20B_1 C19B_1 120.0 . . ?
C15B_1 C20B_1 H20B_1 120.0 . . ?
C19B_1 C20B_1 H20B_1 120.0 . . ?
C15B_2 N1_2 C7_2 124.1(14) . . ?
C15A_2 N1_2 C7_2 124.1(14) . . ?
C15B_2 N1_2 C13_2 129.0(15) . . ?
C15A_2 N1_2 C13_2 129.0(15) . . ?
C7_2 N1_2 C13_2 106.9(13) . . ?
C1_2 O1_2 Cr1 119.9(8) . . ?
C1_2 O2_2 Cr2 120.4(9) . . ?
C14_2 O3_2 Cr5 117.5(8) . . ?
C14_2 O4_2 Cr6 119.3(8) . . ?
O1_2 C1_2 O2_2 123.2(14) . . ?
O1_2 C1_2 C4_2 119.1(13) . . ?
O2_2 C1_2 C4_2 117.6(12) . . ?
C3_2 C2_2 C7_2 119.3(15) . . ?
C3_2 C2_2 C8_2 132.0(14) . . ?
C7_2 C2_2 C8_2 108.6(15) . . ?
C2_2 C3_2 C4_2 120.3(14) . . ?
C2_2 C3_2 H3_2 119.8 . . ?
C4_2 C3_2 H3_2 119.8 . . ?
C3_2 C4_2 C5_2 117.6(15) . . ?
C3_2 C4_2 C1_2 121.7(13) . . ?
C5_2 C4_2 C1_2 120.5(13) . . ?
C6_2 C5_2 C4_2 123.4(15) . . ?
C6_2 C5_2 H5_2 118.3 . . ?
C4_2 C5_2 H5_2 118.3 . . ?
C7_2 C6_2 C5_2 115.2(15) . . ?
C7_2 C6_2 H6_2 122.4 . . ?
C5_2 C6_2 H6_2 122.4 . . ?
C6_2 C7_2 C2_2 123.8(16) . . ?
C6_2 C7_2 N1_2 127.5(15) . . ?
C2_2 C7_2 N1_2 108.7(15) . . ?
C9_2 C8_2 C13_2 117.2(15) . . ?
C9_2 C8_2 C2_2 136.5(14) . . ?
C13_2 C8_2 C2_2 106.2(14) . . ?
C10_2 C9_2 C8_2 120.0(14) . . ?
C10_2 C9_2 H9_2 120.0 . . ?
C8_2 C9_2 H9_2 120.0 . . ?
C11_2 C10_2 C9_2 122.4(15) . . ?
C11_2 C10_2 C14_2 118.0(14) . . ?
C9_2 C10_2 C14_2 119.6(13) . . ?
C10_2 C11_2 C12_2 120.3(15) . . ?
C10_2 C11_2 H11_2 119.8 . . ?
C12_2 C11_2 H11_2 119.8 . . ?
C11_2 C12_2 C13_2 116.4(14) . . ?
C11_2 C12_2 H12_2 121.8 . . ?
C13_2 C12_2 H12_2 121.8 . . ?
C8_2 C13_2 N1_2 109.5(15) . . ?
C8_2 C13_2 C12_2 123.6(15) . . ?
N1_2 C13_2 C12_2 126.9(15) . . ?
O4_2 C14_2 O3_2 126.6(13) . . ?
O4_2 C14_2 C10_2 117.4(12) . . ?
O3_2 C14_2 C10_2 116.0(13) . . ?
C16A_2 C15A_2 C20A_2 120.2 . . ?
C16A_2 C15A_2 N1_2 123.3(13) . . ?
C20A_2 C15A_2 N1_2 116.5(13) . . ?
C15A_2 C16A_2 C17A_2 120.5 . . ?
C15A_2 C16A_2 H16A_2 119.7 . . ?
C17A_2 C16A_2 H16A_2 119.7 . . ?
C16A_2 C17A_2 C18A_2 118.7 . . ?
C16A_2 C17A_2 H17A_2 120.7 . . ?
C18A_2 C17A_2 H17A_2 120.7 . . ?
C19A_2 C18A_2 C17A_2 121.8 . . ?
C19A_2 C18A_2 Br1A_2 119.0 . . ?
C17A_2 C18A_2 Br1A_2 119.2 . . ?
C18A_2 C19A_2 C20A_2 118.8 . . ?
C18A_2 C19A_2 H19A_2 120.6 . . ?
C20A_2 C19A_2 H19A_2 120.6 . . ?
C15A_2 C20A_2 C19A_2 120.0 . . ?
C15A_2 C20A_2 H20A_2 120.0 . . ?
C19A_2 C20A_2 H20A_2 120.0 . . ?
C20B_2 C15B_2 N1_2 121.7(16) . . ?
C20B_2 C15B_2 C16B_2 126.6(16) . . ?
N1_2 C15B_2 C16B_2 111.7(14) . . ?
C17B_2 C16B_2 C15B_2 114.4(9) . . ?
C17B_2 C16B_2 H16B_2 122.8 . . ?
C15B_2 C16B_2 H16B_2 122.8 . . ?
C16B_2 C17B_2 C18B_2 113.8(7) . . ?
C16B_2 C17B_2 H17B_2 123.1 . . ?
C18B_2 C17B_2 H17B_2 123.1 . . ?
C19B_2 C18B_2 C17B_2 110.1(14) . . ?
C19B_2 C18B_2 Br1B_2 138(2) . . ?
C17B_2 C18B_2 Br1B_2 100.8(13) . . ?
C18B_2 C19B_2 C20B_2 130.8(12) . . ?
C18B_2 C19B_2 H19B_2 114.6 . . ?
C20B_2 C19B_2 H19B_2 114.6 . . ?
C15B_2 C20B_2 C19B_2 119.3(12) . . ?
C15B_2 C20B_2 H20B_2 120.3 . . ?
C19B_2 C20B_2 H20B_2 120.3 . . ?
C1_3 O1_3 Cr1 116.7(7) . . ?
C1_3 O2_3 Cr2 118.2(7) . . ?
C14_3 O3_3 Cr3 120.1(7) . 7_656 ?
C14_3 O4_3 Cr4 117.7(7) . 7_656 ?
C13_3 N1_3 C15_3 126.2(9) . . ?
C13_3 N1_3 C7_3 109.4(9) . . ?
C15_3 N1_3 C7_3 124.2(9) . . ?
O2_3 C1_3 O1_3 127.8(10) . . ?
O2_3 C1_3 C4_3 117.3(10) . . ?
O1_3 C1_3 C4_3 115.0(10) . . ?
C7_3 C2_3 C3_3 116.8(10) . . ?
C7_3 C2_3 C8_3 109.3(10) . . ?
C3_3 C2_3 C8_3 133.9(10) . . ?
C4_3 C3_3 C2_3 119.6(10) . . ?
C4_3 C3_3 H3_3 120.2 . . ?
C2_3 C3_3 H3_3 120.2 . . ?
C3_3 C4_3 C5_3 121.7(11) . . ?
C3_3 C4_3 C1_3 120.4(10) . . ?
C5_3 C4_3 C1_3 117.9(10) . . ?
C4_3 C5_3 C6_3 120.5(10) . . ?
C4_3 C5_3 H5_3 119.8 . . ?
C6_3 C5_3 H5_3 119.8 . . ?
C7_3 C6_3 C5_3 117.6(11) . . ?
C7_3 C6_3 H6_3 121.2 . . ?
C5_3 C6_3 H6_3 121.2 . . ?
C6_3 C7_3 C2_3 123.9(11) . . ?
C6_3 C7_3 N1_3 129.2(10) . . ?
C2_3 C7_3 N1_3 106.9(9) . . ?
C9_3 C8_3 C2_3 134.6(10) . . ?
C9_3 C8_3 C13_3 119.9(10) . . ?
C2_3 C8_3 C13_3 105.5(10) . . ?
C10_3 C9_3 C8_3 118.6(11) . . ?
C10_3 C9_3 H9_3 120.7 . . ?
C8_3 C9_3 H9_3 120.7 . . ?
C9_3 C10_3 C11_3 121.5(11) . . ?
C9_3 C10_3 C14_3 119.7(11) . . ?
C11_3 C10_3 C14_3 118.8(10) . . ?
C12_3 C11_3 C10_3 120.8(11) . . ?
C12_3 C11_3 H11_3 119.6 . . ?
C10_3 C11_3 H11_3 119.6 . . ?
C11_3 C12_3 C13_3 120.6(11) . . ?
C11_3 C12_3 H12_3 119.7 . . ?
C13_3 C12_3 H12_3 119.7 . . ?
N1_3 C13_3 C12_3 132.5(11) . . ?
N1_3 C13_3 C8_3 108.9(10) . . ?
C12_3 C13_3 C8_3 118.6(11) . . ?
O3_3 C14_3 O4_3 124.8(10) . . ?
O3_3 C14_3 C10_3 117.4(10) . . ?
O4_3 C14_3 C10_3 117.8(10) . . ?
C16_3 C15_3 C20_3 120.2 . . ?
C16_3 C15_3 N1_3 121.0(6) . . ?
C20_3 C15_3 N1_3 118.7(6) . . ?
C15_3 C16_3 C17_3 120.5 . . ?
C15_3 C16_3 H16_3 119.7 . . ?
C17_3 C16_3 H16_3 119.7 . . ?
C16_3 C17_3 C18_3 118.7 . . ?
C16_3 C17_3 H17_3 120.7 . . ?
C18_3 C17_3 H17_3 120.7 . . ?
C19_3 C18_3 C17_3 121.7 . . ?
C19_3 C18_3 Br1_3 119.0 . . ?
C17_3 C18_3 Br1_3 119.2 . . ?
C18_3 C19_3 C20_3 118.8 . . ?
C18_3 C19_3 H19_3 120.6 . . ?
C20_3 C19_3 H19_3 120.6 . . ?
C15_3 C20_3 C19_3 120.0 . . ?
C15_3 C20_3 H20_3 120.0 . . ?
C19_3 C20_3 H20_3 120.0 . . ?
C1_4 O1_4 Cr3 117.5(7) . . ?
C1_4 O2_4 Cr4 119.6(7) . . ?
C14_4 O3_4 Cr5 117.4(7) . . ?
C14_4 O4_4 Cr6 118.3(8) . . ?
C13_4 N1_4 C7_4 109.6(10) . . ?
C13_4 N1_4 C15_4 125.5(10) . . ?
C7_4 N1_4 C15_4 124.7(9) . . ?
O2_4 C1_4 O1_4 126.1(11) . . ?
O2_4 C1_4 C4_4 118.2(10) . . ?
O1_4 C1_4 C4_4 115.6(9) . . ?
C7_4 C2_4 C3_4 117.0(10) . . ?
C7_4 C2_4 C8_4 109.5(10) . . ?
C3_4 C2_4 C8_4 133.4(10) . . ?
C4_4 C3_4 C2_4 120.4(10) . . ?
C4_4 C3_4 H3_4 119.8 . . ?
C2_4 C3_4 H3_4 119.8 . . ?
C3_4 C4_4 C5_4 120.2(11) . . ?
C3_4 C4_4 C1_4 120.6(10) . . ?
C5_4 C4_4 C1_4 119.1(10) . . ?
C4_4 C5_4 C6_4 120.1(11) . . ?
C4_4 C5_4 H5_4 120.0 . . ?
C6_4 C5_4 H5_4 120.0 . . ?
C7_4 C6_4 C5_4 118.1(11) . . ?
C7_4 C6_4 H6_4 121.0 . . ?
C5_4 C6_4 H6_4 121.0 . . ?
C6_4 C7_4 C2_4 124.1(11) . . ?
C6_4 C7_4 N1_4 129.7(11) . . ?
C2_4 C7_4 N1_4 106.1(10) . . ?
C13_4 C8_4 C9_4 120.1(11) . . ?
C13_4 C8_4 C2_4 105.4(10) . . ?
C9_4 C8_4 C2_4 134.4(11) . . ?
C8_4 C9_4 C10_4 120.6(11) . . ?
C8_4 C9_4 H9_4 119.7 . . ?
C10_4 C9_4 H9_4 119.7 . . ?
C9_4 C10_4 C11_4 117.5(11) . . ?
C9_4 C10_4 C14_4 121.7(11) . . ?
C11_4 C10_4 C14_4 120.6(11) . . ?
C12_4 C11_4 C10_4 123.4(12) . . ?
C12_4 C11_4 H11_4 118.3 . . ?
C10_4 C11_4 H11_4 118.3 . . ?
C11_4 C12_4 C13_4 116.1(12) . . ?
C11_4 C12_4 H12_4 121.9 . . ?
C13_4 C12_4 H12_4 121.9 . . ?
C8_4 C13_4 N1_4 109.3(11) . . ?
C8_4 C13_4 C12_4 122.1(11) . . ?
N1_4 C13_4 C12_4 128.5(12) . . ?
O4_4 C14_4 O3_4 127.8(12) . . ?
O4_4 C14_4 C10_4 115.9(12) . . ?
O3_4 C14_4 C10_4 116.3(11) . . ?
C16_4 C15_4 C20_4 120.2 . . ?
C16_4 C15_4 N1_4 118.4(6) . . ?
C20_4 C15_4 N1_4 121.2(6) . . ?
C15_4 C16_4 C17_4 120.5 . . ?
C15_4 C16_4 H16_4 119.7 . . ?
C17_4 C16_4 H16_4 119.7 . . ?
C16_4 C17_4 C18_4 118.7 . . ?
C16_4 C17_4 H17_4 120.7 . . ?
C18_4 C17_4 H17_4 120.7 . . ?
C19_4 C18_4 C17_4 121.7 . . ?
C19_4 C18_4 Br1_4 119.0 . . ?
C17_4 C18_4 Br1_4 119.3 . . ?
C18_4 C19_4 C20_4 118.8 . . ?
C18_4 C19_4 H19_4 120.6 . . ?
C20_4 C19_4 H19_4 120.6 . . ?
C15_4 C20_4 C19_4 120.0 . . ?
C15_4 C20_4 H20_4 120.0 . . ?
C19_4 C20_4 H20_4 120.0 . . ?
C1_5 O1_5 Cr5 117.5(8) . . ?
C1_5 O2_5 Cr6 118.2(8) . . ?
C14_5 O3_5 Cr1 118.7(8) . 7_656 ?
C14_5 O4_5 Cr2 118.6(8) . 7_656 ?
C13_5 N1_5 C7_5 110.4(13) . . ?
C13_5 N1_5 C15A_5 130.2(13) . . ?
C7_5 N1_5 C15A_5 115.5(14) . . ?
C13_5 N1_5 C15B_5 114.4(17) . . ?
C7_5 N1_5 C15B_5 135.1(18) . . ?
O1_5 C1_5 O2_5 127.2(12) . . ?
O1_5 C1_5 C4_5 115.9(11) . . ?
O2_5 C1_5 C4_5 116.8(12) . . ?
C3_5 C2_5 C8_5 134.0(13) . . ?
C3_5 C2_5 C7_5 117.7(14) . . ?
C8_5 C2_5 C7_5 108.4(13) . . ?
C4_5 C3_5 C2_5 122.4(12) . . ?
C4_5 C3_5 H3_5 118.8 . . ?
C2_5 C3_5 H3_5 118.8 . . ?
C3_5 C4_5 C5_5 118.7(13) . . ?
C3_5 C4_5 C1_5 122.6(12) . . ?
C5_5 C4_5 C1_5 118.8(12) . . ?
C6_5 C5_5 C4_5 121.1(13) . . ?
C6_5 C5_5 H5_5 119.5 . . ?
C4_5 C5_5 H5_5 119.5 . . ?
C7_5 C6_5 C5_5 119.0(14) . . ?
C7_5 C6_5 H6_5 120.5 . . ?
C5_5 C6_5 H6_5 120.5 . . ?
N1_5 C7_5 C6_5 131.4(15) . . ?
N1_5 C7_5 C2_5 107.5(14) . . ?
C6_5 C7_5 C2_5 121.0(15) . . ?
C9_5 C8_5 C2_5 136.0(12) . . ?
C9_5 C8_5 C13_5 118.8(13) . . ?
C2_5 C8_5 C13_5 105.2(13) . . ?
C8_5 C9_5 C10_5 122.1(12) . . ?
C8_5 C9_5 H9_5 119.0 . . ?
C10_5 C9_5 H9_5 119.0 . . ?
C9_5 C10_5 C11_5 119.7(13) . . ?
C9_5 C10_5 C14_5 123.2(12) . . ?
C11_5 C10_5 C14_5 117.1(13) . . ?
C12_5 C11_5 C10_5 119.3(14) . . ?
C12_5 C11_5 H11_5 120.4 . . ?
C10_5 C11_5 H11_5 120.4 . . ?
C11_5 C12_5 C13_5 122.2(14) . . ?
C11_5 C12_5 H12_5 118.9 . . ?
C13_5 C12_5 H12_5 118.9 . . ?
N1_5 C13_5 C12_5 133.6(15) . . ?
N1_5 C13_5 C8_5 108.5(13) . . ?
C12_5 C13_5 C8_5 117.9(15) . . ?
O4_5 C14_5 O3_5 125.6(13) . . ?
O4_5 C14_5 C10_5 119.4(12) . . ?
O3_5 C14_5 C10_5 115.0(11) . . ?
C16A_5 C15A_5 N1_5 128.7(13) . . ?
C16A_5 C15A_5 C20A_5 120.2 . . ?
N1_5 C15A_5 C20A_5 110.6(12) . . ?
C15A_5 C16A_5 C17A_5 120.5 . . ?
C15A_5 C16A_5 H16A_5 119.7 . . ?
C17A_5 C16A_5 H16A_5 119.7 . . ?
C16A_5 C17A_5 C18A_5 118.7 . . ?
C16A_5 C17A_5 H17A_5 120.7 . . ?
C18A_5 C17A_5 H17A_5 120.7 . . ?
C19A_5 C18A_5 C17A_5 121.7 . . ?
C19A_5 C18A_5 Br1A_5 119.0 . . ?
C17A_5 C18A_5 Br1A_5 119.3 . . ?
C18A_5 C19A_5 C20A_5 118.8 . . ?
C18A_5 C19A_5 H19A_5 120.6 . . ?
C20A_5 C19A_5 H19A_5 120.6 . . ?
C15A_5 C20A_5 C19A_5 120.0 . . ?
C15A_5 C20A_5 H20A_5 120.0 . . ?
C19A_5 C20A_5 H20A_5 120.0 . . ?
C16B_5 C15B_5 C20B_5 120.2 . . ?
C16B_5 C15B_5 N1_5 127.0(19) . . ?
C20B_5 C15B_5 N1_5 112.7(19) . . ?
C15B_5 C16B_5 C17B_5 120.5 . . ?
C15B_5 C16B_5 H16B_5 119.7 . . ?
C17B_5 C16B_5 H16B_5 119.7 . . ?
C16B_5 C17B_5 C18B_5 118.7 . . ?
C16B_5 C17B_5 H17B_5 120.7 . . ?
C18B_5 C17B_5 H17B_5 120.7 . . ?
C19B_5 C18B_5 C17B_5 121.7 . . ?
C19B_5 C18B_5 Br1B_5 119.0 . . ?
C17B_5 C18B_5 Br1B_5 119.3 . . ?
C18B_5 C19B_5 C20B_5 118.8 . . ?
C18B_5 C19B_5 H19B_5 120.6 . . ?
C20B_5 C19B_5 H19B_5 120.6 . . ?
C15B_5 C20B_5 C19B_5 120.0 . . ?
C15B_5 C20B_5 H20B_5 120.0 . . ?
C19B_5 C20B_5 H20B_5 120.0 . . ?
C1_6 O1_6 Cr5 120.2(7) . . ?
C1_6 O2_6 Cr6 118.1(7) . . ?
C14_6 O3_6 Cr3 119.8(7) . 7_656 ?
C14_6 O4_6 Cr4 119.8(7) . 7_656 ?
C13_6 N1_6 C15_6 129.9(10) . . ?
C13_6 N1_6 C7_6 105.6(9) . . ?
C15_6 N1_6 C7_6 124.5(10) . . ?
O1_6 C1_6 O2_6 125.0(11) . . ?
O1_6 C1_6 C4_6 121.0(11) . . ?
O2_6 C1_6 C4_6 113.8(10) . . ?
C7_6 C2_6 C3_6 121.3(11) . . ?
C7_6 C2_6 C8_6 106.2(10) . . ?
C3_6 C2_6 C8_6 132.4(10) . . ?
C2_6 C3_6 C4_6 118.1(10) . . ?
C2_6 C3_6 H3_6 120.9 . . ?
C4_6 C3_6 H3_6 120.9 . . ?
C5_6 C4_6 C3_6 119.2(10) . . ?
C5_6 C4_6 C1_6 122.9(11) . . ?
C3_6 C4_6 C1_6 117.9(10) . . ?
C6_6 C5_6 C4_6 121.5(12) . . ?
C6_6 C5_6 H5_6 119.3 . . ?
C4_6 C5_6 H5_6 119.3 . . ?
C5_6 C6_6 C7_6 118.2(11) . . ?
C5_6 C6_6 H6_6 120.9 . . ?
C7_6 C6_6 H6_6 120.9 . . ?
C2_6 C7_6 C6_6 121.3(11) . . ?
C2_6 C7_6 N1_6 110.4(11) . . ?
C6_6 C7_6 N1_6 127.6(11) . . ?
C13_6 C8_6 C9_6 122.1(11) . . ?
C13_6 C8_6 C2_6 105.9(11) . . ?
C9_6 C8_6 C2_6 132.0(10) . . ?
C8_6 C9_6 C10_6 117.1(10) . . ?
C8_6 C9_6 H9_6 121.5 . . ?
C10_6 C9_6 H9_6 121.5 . . ?
C11_6 C10_6 C9_6 120.1(11) . . ?
C11_6 C10_6 C14_6 119.9(11) . . ?
C9_6 C10_6 C14_6 120.0(10) . . ?
C12_6 C11_6 C10_6 120.7(11) . . ?
C12_6 C11_6 H11_6 119.7 . . ?
C10_6 C11_6 H11_6 119.7 . . ?
C11_6 C12_6 C13_6 119.7(11) . . ?
C11_6 C12_6 H12_6 120.1 . . ?
C13_6 C12_6 H12_6 120.1 . . ?
C8_6 C13_6 N1_6 111.8(11) . . ?
C8_6 C13_6 C12_6 120.1(12) . . ?
N1_6 C13_6 C12_6 127.7(11) . . ?
O3_6 C14_6 O4_6 123.7(11) . . ?
O3_6 C14_6 C10_6 119.4(11) . . ?
O4_6 C14_6 C10_6 116.8(10) . . ?
C16_6 C15_6 N1_6 122.6(8) . . ?
C16_6 C15_6 C20_6 120.2 . . ?
N1_6 C15_6 C20_6 116.4(7) . . ?
C15_6 C16_6 C17_6 120.5 . . ?
C15_6 C16_6 H16_6 119.7 . . ?
C17_6 C16_6 H16_6 119.7 . . ?
C16_6 C17_6 C18_6 118.6 . . ?
C16_6 C17_6 H17_6 120.7 . . ?
C18_6 C17_6 H17_6 120.7 . . ?
C19_6 C18_6 C17_6 121.8 . . ?
C19_6 C18_6 Br1_6 119.0 . . ?
C17_6 C18_6 Br1_6 119.2 . . ?
C18_6 C19_6 C20_6 118.8 . . ?
C18_6 C19_6 H19_6 120.6 . . ?
C20_6 C19_6 H19_6 120.6 . . ?
C15_6 C20_6 C19_6 120.0 . . ?
C15_6 C20_6 H20_6 120.0 . . ?
C19_6 C20_6 H20_6 120.0 . . ?

_refine_diff_density_max         0.843
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.107



####################################################################### 
# 
# 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_eric307_sq
_database_code_depnum_ccdc_archive 'CCDC 1941346'
loop_
_audit_author_name
_audit_author_address
'Glenn Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2019-07-17 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_eric307_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_eric307_sq          
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.51 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_PLAT082_eric307_sq          
;
PROBLEM: High R1 Value ..................................       0.17 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_PLAT341_eric307_sq          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03951 Ang.  
RESPONSE: The significant disorder in the solvent DMA molecules that 
could not be modeled as separate contributions contribute to the 
lower average C-C bond precision.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C384 H216 Cu12 N24 O60'
_chemical_formula_sum            'C384 H216 Cu12 N24 O60'
_chemical_formula_weight         6888.28

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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   35.9602(19)
_cell_length_b                   35.9602(19)
_cell_length_c                   36.207(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     40548(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4581
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      39.89

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.846
_exptl_crystal_F_000             10548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    0.908
_shelx_estimated_absorpt_T_min   0.905
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5921
_exptl_absorpt_correction_T_max  0.7479
_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      150(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            32063
_diffrn_reflns_av_unetI/netI     0.1397
_diffrn_reflns_av_R_equivalents  0.1543
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.457
_diffrn_reflns_theta_max         39.922
_diffrn_reflns_theta_full        39.922
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5392
_reflns_number_gt                2485
_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
_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   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5392
_refine_ls_number_parameters     631
_refine_ls_number_restraints     1189
_refine_ls_R_factor_all          0.2874
_refine_ls_R_factor_gt           0.1750
_refine_ls_wR_factor_ref         0.5072
_refine_ls_wR_factor_gt          0.4446
_refine_ls_goodness_of_fit_ref   1.697
_refine_ls_restrained_S_all      1.595
_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 0.49910(13) 0.81156(13) 0.27991(7) 0.0853(19) Uani 1 1 d . . . . .
O1 O 0.4456(6) 0.7635(5) 0.2459(4) 0.102(7) Uani 1 1 d . . . . .
Cu2 Cu 0.56259(14) 0.86677(14) 0.32110(7) 0.096(2) Uani 1 1 d . . . . .
O2 O 0.6188(7) 0.9149(7) 0.3530(5) 0.181(11) Uani 1 1 d . . . . .
O1_1 O 0.5436(7) 0.8094(7) 0.2496(4) 0.114(4) Uani 1 1 d . U . . .
N1_1 N 0.6971(9) 0.8287(9) 0.1561(7) 0.137(3) Uani 1 1 d . U . . .
C1_1 C 0.5820(12) 0.8348(12) 0.2568(8) 0.118(4) Uani 1 1 d . U . . .
O2_1 O 0.5978(6) 0.8596(7) 0.2849(4) 0.118(4) Uani 1 1 d . U . . .
C2_1 C 0.6313(13) 0.8061(12) 0.1761(8) 0.126(3) Uani 1 1 d . U . . .
O3_1 O 0.5268(7) 0.6855(7) 0.0814(4) 0.113(4) Uani 1 1 d . U . . .
C3_1 C 0.5983(11) 0.8044(10) 0.1993(7) 0.123(4) Uani 1 1 d . U . . .
H3_1 H 0.568617 0.785463 0.194757 0.148 Uiso 1 1 calc R U . . .
O4_1 O 0.5750(6) 0.6820(6) 0.0436(4) 0.114(4) Uani 1 1 d . U . . .
C4_1 C 0.6139(12) 0.8343(11) 0.2309(8) 0.122(3) Uani 1 1 d . U . . .
C5_1 C 0.6593(11) 0.8621(11) 0.2359(7) 0.125(4) Uani 1 1 d . U . . .
H5_1 H 0.669190 0.881532 0.256073 0.150 Uiso 1 1 calc R U . . .
C6_1 C 0.6882(11) 0.8611(10) 0.2125(7) 0.128(4) Uani 1 1 d . U . . .
H6_1 H 0.718207 0.878676 0.216457 0.154 Uiso 1 1 calc R U . . .
C7_1 C 0.6715(13) 0.8324(12) 0.1815(9) 0.130(3) Uani 1 1 d . U . . .
C8_1 C 0.6270(12) 0.7819(12) 0.1440(8) 0.126(3) Uani 1 1 d . U . . .
C9_1 C 0.5932(11) 0.7485(11) 0.1253(7) 0.123(4) Uani 1 1 d . U . . .
H9_1 H 0.564465 0.737611 0.133289 0.148 Uiso 1 1 calc R U . . .
C10_1 C 0.6031(12) 0.7295(12) 0.0916(8) 0.121(3) Uani 1 1 d . U . . .
C11_1 C 0.6441(12) 0.7459(11) 0.0816(7) 0.124(4) Uani 1 1 d . U . . .
H11_1 H 0.649305 0.733787 0.060238 0.149 Uiso 1 1 calc R U . . .
C12_1 C 0.6801(11) 0.7787(11) 0.0990(7) 0.128(4) Uani 1 1 d . U . . .
H12_1 H 0.708471 0.788245 0.090416 0.153 Uiso 1 1 calc R U . . .
C13_1 C 0.6709(12) 0.7982(12) 0.1325(8) 0.130(3) Uani 1 1 d . U . . .
C14_1 C 0.5634(13) 0.6960(12) 0.0732(8) 0.115(4) Uani 1 1 d . U . . .
C15_1 C 0.7434(6) 0.8502(9) 0.1543(6) 0.150(4) Uani 1 1 d G U . . .
C16_1 C 0.7624(9) 0.8288(6) 0.1707(5) 0.157(4) Uani 1 1 d G U . . .
H16_1 H 0.745138 0.801853 0.182307 0.188 Uiso 1 1 calc R U . . .
C17_1 C 0.8068(10) 0.8470(9) 0.1700(5) 0.162(4) Uani 1 1 d G U . . .
H17_1 H 0.819860 0.832467 0.181196 0.194 Uiso 1 1 calc R U . . .
C18_1 C 0.8322(6) 0.8865(9) 0.1530(7) 0.165(4) Uani 1 1 d G U . . .
C19_1 C 0.8131(9) 0.9078(6) 0.1367(5) 0.161(4) Uani 1 1 d G U . . .
H19_1 H 0.830422 0.934833 0.125067 0.194 Uiso 1 1 calc R U . . .
C20_1 C 0.7687(10) 0.8897(9) 0.1373(5) 0.156(4) Uani 1 1 d G U . . .
H20_1 H 0.755700 0.904220 0.126178 0.188 Uiso 1 1 calc R U . . .
C21_1 C 0.8992(4) 0.9068(4) 0.1885(4) 0.175(4) Uani 1 1 d G U . . .
C22_1 C 0.8875(6) 0.9047(5) 0.2258(4) 0.177(4) Uani 1 1 d G U . . .
H22_1 H 0.859116 0.896569 0.233152 0.212 Uiso 1 1 calc R U . . .
C23_1 C 0.9199(7) 0.9153(5) 0.2509(3) 0.177(5) Uani 1 1 d G U . . .
H23_1 H 0.913225 0.914131 0.276396 0.212 Uiso 1 1 calc R U . . .
C24_1 C 0.9620(7) 0.9275(6) 0.2412(4) 0.176(5) Uani 1 1 d G U . . .
H24_1 H 0.982971 0.934253 0.259920 0.212 Uiso 1 1 calc R U . . .
C25_1 C 0.9734(5) 0.9298(5) 0.2042(4) 0.176(4) Uani 1 1 d G U . . .
H25_1 H 1.001892 0.937944 0.197134 0.211 Uiso 1 1 calc R U . . .
C26_1 C 0.9416(4) 0.9197(3) 0.1778(3) 0.176(4) Uani 1 1 d G U . . .
N2_1 N 0.8735(4) 0.8982(5) 0.1573(4) 0.172(4) Uani 1 1 d G U . . .
C27_1 C 0.9415(4) 0.9191(3) 0.1370(3) 0.177(4) Uani 1 1 d G U . . .
C28_1 C 0.8991(4) 0.9058(4) 0.1261(4) 0.176(4) Uani 1 1 d G U . . .
C29_1 C 0.9732(5) 0.9283(5) 0.1107(4) 0.178(4) Uani 1 1 d G U . . .
H29_1 H 1.001758 0.936675 0.117874 0.214 Uiso 1 1 calc R U . . .
C30_1 C 0.8873(6) 0.9026(5) 0.0888(4) 0.178(4) Uani 1 1 d G U . . .
H30_1 H 0.858865 0.894141 0.081326 0.214 Uiso 1 1 calc R U . . .
C31_1 C 0.9617(7) 0.9248(6) 0.0736(4) 0.179(5) Uani 1 1 d G U . . .
H31_1 H 0.982628 0.930987 0.054989 0.215 Uiso 1 1 calc R U . . .
C32_1 C 0.9196(7) 0.9123(5) 0.0638(3) 0.179(5) Uani 1 1 d G U . . .
H32_1 H 0.912829 0.910337 0.038252 0.215 Uiso 1 1 calc R U . . .
O1_2 O 0.4645(7) 0.8202(7) 0.3137(4) 0.125(4) Uani 1 1 d . U . . .
N1_2 N 0.3557(10) 0.8428(9) 0.4412(6) 0.144(3) Uani 1 1 d . U . . .
C1_2 C 0.4788(13) 0.8430(11) 0.3417(8) 0.126(4) Uani 1 1 d . U . . .
O2_2 O 0.5183(8) 0.8654(7) 0.3524(4) 0.125(4) Uani 1 1 d . U . . .
C2_2 C 0.3750(13) 0.8265(11) 0.3852(7) 0.132(3) Uani 1 1 d . U . . .
O3_2 O 0.2304(7) 0.7292(7) 0.3137(4) 0.117(4) Uani 1 1 d . U . . .
C3_2 C 0.4025(12) 0.8250(10) 0.3608(7) 0.130(3) Uani 1 1 d . U . . .
H3_2 H 0.392163 0.810348 0.338004 0.156 Uiso 1 1 calc R U . . .
O4_2 O 0.1841(8) 0.7390(7) 0.3477(4) 0.119(4) Uani 1 1 d . U . . .
C4_2 C 0.4499(13) 0.8469(11) 0.3699(7) 0.128(3) Uani 1 1 d . U . . .
C5_2 C 0.4611(11) 0.8684(10) 0.4026(6) 0.130(4) Uani 1 1 d . U . . .
H5_2 H 0.490976 0.886197 0.406900 0.156 Uiso 1 1 calc R U . . .
C6_2 C 0.4338(12) 0.8673(10) 0.4307(7) 0.133(4) Uani 1 1 d . U . . .
H6_2 H 0.444457 0.879395 0.454328 0.160 Uiso 1 1 calc R U . . .
C7_2 C 0.3864(15) 0.8459(11) 0.4213(7) 0.137(3) Uani 1 1 d . U . . .
C8_2 C 0.3257(13) 0.8070(11) 0.3862(7) 0.131(3) Uani 1 1 d . U . . .
C9_2 C 0.2983(12) 0.7874(10) 0.3606(7) 0.127(4) Uani 1 1 d . U . . .
H9_2 H 0.307227 0.783232 0.336971 0.153 Uiso 1 1 calc R U . . .
C10_2 C 0.2535(11) 0.7718(10) 0.3683(6) 0.125(3) Uani 1 1 d D U . . .
C11_2 C 0.2460(11) 0.7835(10) 0.4033(6) 0.128(4) Uani 1 1 d . U . . .
H11_2 H 0.216914 0.774509 0.409119 0.153 Uiso 1 1 calc R U . . .
C12_2 C 0.2750(12) 0.8058(10) 0.4293(7) 0.132(4) Uani 1 1 d . U . . .
H12_2 H 0.267260 0.811679 0.452812 0.158 Uiso 1 1 calc R U . . .
C13_2 C 0.3165(14) 0.8195(12) 0.4196(7) 0.135(3) Uani 1 1 d . U . . .
C14_2 C 0.2202(11) 0.7452(10) 0.3397(7) 0.120(4) Uani 1 1 d D U . . .
C15_2 C 0.3594(8) 0.8550(8) 0.4764(4) 0.161(4) Uani 1 1 d G U . . .
C16_2 C 0.3751(7) 0.8392(7) 0.5036(6) 0.170(4) Uani 1 1 d G U . . .
H16_2 H 0.385075 0.820110 0.497139 0.204 Uiso 1 1 calc R U . . .
C17_2 C 0.3762(7) 0.8514(8) 0.5402(5) 0.178(4) Uani 1 1 d G U . . .
H17_2 H 0.386995 0.840626 0.558758 0.214 Uiso 1 1 calc R U . . .
C18_2 C 0.3616(8) 0.8794(8) 0.5496(4) 0.185(4) Uani 1 1 d G U . . .
C19_2 C 0.3459(8) 0.8952(7) 0.5224(6) 0.177(4) Uani 1 1 d G U . . .
H19_2 H 0.335930 0.914301 0.528879 0.212 Uiso 1 1 calc R U . . .
C20_2 C 0.3448(7) 0.8830(7) 0.4858(5) 0.168(4) Uani 1 1 d G U . . .
H20_2 H 0.334009 0.893786 0.467259 0.202 Uiso 1 1 calc R U . . .
C21_2 C 0.3458(5) 0.8581(5) 0.6211(3) 0.209(4) Uani 1 1 d G U . . .
C22_2 C 0.3216(6) 0.8131(5) 0.6207(5) 0.213(5) Uani 1 1 d G U . . .
H22_2 H 0.315043 0.797082 0.598436 0.255 Uiso 1 1 calc R U . . .
C23_2 C 0.3079(6) 0.7938(5) 0.6545(5) 0.215(5) Uani 1 1 d G U . . .
H23_2 H 0.291485 0.763344 0.655342 0.258 Uiso 1 1 calc R U . . .
C24_2 C 0.3168(7) 0.8162(6) 0.6878(5) 0.216(5) Uani 1 1 d G U . . .
H24_2 H 0.306499 0.800920 0.710352 0.259 Uiso 1 1 calc R U . . .
C25_2 C 0.3406(6) 0.8609(6) 0.6879(3) 0.216(5) Uani 1 1 d G U . . .
H25_2 H 0.346966 0.876563 0.710387 0.259 Uiso 1 1 calc R U . . .
C26_2 C 0.3547(4) 0.8818(5) 0.6542(3) 0.213(4) Uani 1 1 d G U . . .
N2_2 N 0.3636(6) 0.8862(6) 0.5914(3) 0.202(4) Uani 1 1 d G U . . .
C27_2 C 0.3796(5) 0.9275(5) 0.6435(3) 0.213(4) Uani 1 1 d G U . . .
C28_2 C 0.3839(5) 0.9281(5) 0.6048(3) 0.210(4) Uani 1 1 d G U . . .
C29_2 C 0.3975(6) 0.9656(5) 0.6635(4) 0.217(5) Uani 1 1 d G U . . .
H29_2 H 0.395257 0.965413 0.689680 0.260 Uiso 1 1 calc R U . . .
C30_2 C 0.4050(6) 0.9667(6) 0.5849(4) 0.213(5) Uani 1 1 d G U . . .
H30_2 H 0.407549 0.967281 0.558773 0.256 Uiso 1 1 calc R U . . .
C31_2 C 0.4189(7) 1.0040(5) 0.6440(5) 0.217(5) Uani 1 1 d G U . . .
H31_2 H 0.431370 1.030640 0.656821 0.261 Uiso 1 1 calc R U . . .
C32_2 C 0.4219(6) 1.0035(5) 0.6057(5) 0.217(5) Uani 1 1 d G U . . .
H32_2 H 0.436578 1.030301 0.593134 0.260 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_2 1.879(18) . ?
Cu1 O3_1 1.90(2) 15 ?
Cu1 O3_2 1.939(18) 3_565 ?
Cu1 O1_1 1.97(2) . ?
Cu1 O1 2.209(16) . ?
Cu1 Cu2 2.616(5) . ?
Cu2 O4_1 1.921(18) 15 ?
Cu2 O2_1 1.928(19) . ?
Cu2 O2_2 1.94(2) . ?
Cu2 O4_2 1.96(2) 3_565 ?
Cu2 O2 2.216(19) . ?
O1_1 C1_1 1.24(3) . ?
N1_1 C13_1 1.34(3) . ?
N1_1 C7_1 1.36(3) . ?
N1_1 C15_1 1.44(3) . ?
C1_1 O2_1 1.28(3) . ?
C1_1 C4_1 1.49(4) . ?
C2_1 C7_1 1.29(4) . ?
C2_1 C8_1 1.41(4) . ?
C2_1 C3_1 1.43(4) . ?
O3_1 C14_1 1.21(3) . ?
C3_1 C4_1 1.47(3) . ?
C3_1 H3_1 0.9500 . ?
O4_1 C14_1 1.34(3) . ?
C4_1 C5_1 1.44(4) . ?
C5_1 C6_1 1.35(3) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.44(4) . ?
C6_1 H6_1 0.9500 . ?
C8_1 C9_1 1.39(4) . ?
C8_1 C13_1 1.44(4) . ?
C9_1 C10_1 1.52(4) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.34(4) . ?
C10_1 C14_1 1.49(4) . ?
C11_1 C12_1 1.39(3) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.52(4) . ?
C12_1 H12_1 0.9500 . ?
C15_1 C16_1 1.3900 . ?
C15_1 C20_1 1.3900 . ?
C16_1 C17_1 1.3900 . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.3900 . ?
C17_1 H17_1 0.9500 . ?
C18_1 N2_1 1.34(2) . ?
C18_1 C19_1 1.3900 . ?
C19_1 C20_1 1.3900 . ?
C19_1 H19_1 0.9500 . ?
C20_1 H20_1 0.9500 . ?
C21_1 N2_1 1.3936 . ?
C21_1 C22_1 1.4032 . ?
C21_1 C26_1 1.4081 . ?
C22_1 C23_1 1.3727 . ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.3930 . ?
C23_1 H23_1 0.9500 . ?
C24_1 C25_1 1.3927 . ?
C24_1 H24_1 0.9500 . ?
C25_1 C26_1 1.3915 . ?
C25_1 H25_1 0.9500 . ?
C26_1 C27_1 1.4771 . ?
N2_1 C28_1 1.3936 . ?
C27_1 C29_1 1.3915 . ?
C27_1 C28_1 1.4080 . ?
C28_1 C30_1 1.4033 . ?
C29_1 C31_1 1.3928 . ?
C29_1 H29_1 0.9500 . ?
C30_1 C32_1 1.3726 . ?
C30_1 H30_1 0.9500 . ?
C31_1 C32_1 1.3930 . ?
C31_1 H31_1 0.9500 . ?
C32_1 H32_1 0.9500 . ?
O1_2 C1_2 1.24(3) . ?
N1_2 C7_2 1.28(4) . ?
N1_2 C15_2 1.33(2) . ?
N1_2 C13_2 1.45(4) . ?
C1_2 O2_2 1.29(4) . ?
C1_2 C4_2 1.51(4) . ?
C2_2 C3_2 1.35(4) . ?
C2_2 C7_2 1.44(3) . ?
C2_2 C8_2 1.55(4) . ?
O3_2 C14_2 1.25(3) . ?
C3_2 C4_2 1.51(4) . ?
C3_2 H3_2 0.9500 . ?
O4_2 C14_2 1.24(3) . ?
C4_2 C5_2 1.36(3) . ?
C5_2 C6_2 1.40(3) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.52(4) . ?
C6_2 H6_2 0.9500 . ?
C8_2 C9_2 1.28(4) . ?
C8_2 C13_2 1.39(3) . ?
C9_2 C10_2 1.45(4) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.40(3) . ?
C10_2 C14_2 1.509(14) . ?
C11_2 C12_2 1.34(3) . ?
C11_2 H11_2 0.9500 . ?
C12_2 C13_2 1.37(4) . ?
C12_2 H12_2 0.9500 . ?
C15_2 C16_2 1.3900 . ?
C15_2 C20_2 1.3900 . ?
C16_2 C17_2 1.3900 . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.3900 . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.3900 . ?
C18_2 N2_2 1.528(17) . ?
C19_2 C20_2 1.3900 . ?
C19_2 H19_2 0.9500 . ?
C20_2 H20_2 0.9500 . ?
C21_2 N2_2 1.3935 . ?
C21_2 C22_2 1.4034 . ?
C21_2 C26_2 1.4080 . ?
C22_2 C23_2 1.3726 . ?
C22_2 H22_2 0.9500 . ?
C23_2 C24_2 1.3930 . ?
C23_2 H23_2 0.9500 . ?
C24_2 C25_2 1.3928 . ?
C24_2 H24_2 0.9500 . ?
C25_2 C26_2 1.3915 . ?
C25_2 H25_2 0.9500 . ?
C26_2 C27_2 1.4770 . ?
N2_2 C28_2 1.3935 . ?
C27_2 C29_2 1.3915 . ?
C27_2 C28_2 1.4080 . ?
C28_2 C30_2 1.4034 . ?
C29_2 C31_2 1.3927 . ?
C29_2 H29_2 0.9500 . ?
C30_2 C32_2 1.3727 . ?
C30_2 H30_2 0.9500 . ?
C31_2 C32_2 1.3930 . ?
C31_2 H31_2 0.9500 . ?
C32_2 H32_2 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_2 Cu1 O3_1 90.9(8) . 15 ?
O1_2 Cu1 O3_2 88.4(8) . 3_565 ?
O3_1 Cu1 O3_2 169.5(9) 15 3_565 ?
O1_2 Cu1 O1_1 170.3(9) . . ?
O3_1 Cu1 O1_1 88.4(8) 15 . ?
O3_2 Cu1 O1_1 90.5(8) 3_565 . ?
O1_2 Cu1 O1 95.9(8) . . ?
O3_1 Cu1 O1 95.9(8) 15 . ?
O3_2 Cu1 O1 94.6(7) 3_565 . ?
O1_1 Cu1 O1 93.7(8) . . ?
O1_2 Cu1 Cu2 84.4(6) . . ?
O3_1 Cu1 Cu2 85.6(6) 15 . ?
O3_2 Cu1 Cu2 83.9(6) 3_565 . ?
O1_1 Cu1 Cu2 86.0(6) . . ?
O1 Cu1 Cu2 178.5(5) . . ?
O4_1 Cu2 O2_1 89.8(8) 15 . ?
O4_1 Cu2 O2_2 90.1(8) 15 . ?
O2_1 Cu2 O2_2 169.2(9) . . ?
O4_1 Cu2 O4_2 168.3(8) 15 3_565 ?
O2_1 Cu2 O4_2 90.3(8) . 3_565 ?
O2_2 Cu2 O4_2 87.6(8) . 3_565 ?
O4_1 Cu2 O2 94.7(8) 15 . ?
O2_1 Cu2 O2 93.2(9) . . ?
O2_2 Cu2 O2 97.6(9) . . ?
O4_2 Cu2 O2 97.0(8) 3_565 . ?
O4_1 Cu2 Cu1 83.6(6) 15 . ?
O2_1 Cu2 Cu1 83.9(6) . . ?
O2_2 Cu2 Cu1 85.4(6) . . ?
O4_2 Cu2 Cu1 84.8(6) 3_565 . ?
O2 Cu2 Cu1 176.6(6) . . ?
C1_1 O1_1 Cu1 119(2) . . ?
C13_1 N1_1 C7_1 106(3) . . ?
C13_1 N1_1 C15_1 124(3) . . ?
C7_1 N1_1 C15_1 130(3) . . ?
O1_1 C1_1 O2_1 128(3) . . ?
O1_1 C1_1 C4_1 116(3) . . ?
O2_1 C1_1 C4_1 116(3) . . ?
C1_1 O2_1 Cu2 123(2) . . ?
C7_1 C2_1 C8_1 108(4) . . ?
C7_1 C2_1 C3_1 123(4) . . ?
C8_1 C2_1 C3_1 129(4) . . ?
C14_1 O3_1 Cu1 124(2) . 14_455 ?
C2_1 C3_1 C4_1 115(3) . . ?
C2_1 C3_1 H3_1 122.6 . . ?
C4_1 C3_1 H3_1 122.6 . . ?
C14_1 O4_1 Cu2 122(2) . 14_455 ?
C5_1 C4_1 C3_1 119(3) . . ?
C5_1 C4_1 C1_1 122(3) . . ?
C3_1 C4_1 C1_1 119(3) . . ?
C6_1 C5_1 C4_1 122(3) . . ?
C6_1 C5_1 H5_1 119.2 . . ?
C4_1 C5_1 H5_1 119.2 . . ?
C5_1 C6_1 C7_1 117(3) . . ?
C5_1 C6_1 H6_1 121.5 . . ?
C7_1 C6_1 H6_1 121.5 . . ?
C2_1 C7_1 N1_1 113(4) . . ?
C2_1 C7_1 C6_1 124(4) . . ?
N1_1 C7_1 C6_1 123(4) . . ?
C9_1 C8_1 C2_1 136(4) . . ?
C9_1 C8_1 C13_1 121(3) . . ?
C2_1 C8_1 C13_1 103(4) . . ?
C8_1 C9_1 C10_1 119(3) . . ?
C8_1 C9_1 H9_1 120.6 . . ?
C10_1 C9_1 H9_1 120.6 . . ?
C11_1 C10_1 C14_1 130(3) . . ?
C11_1 C10_1 C9_1 118(3) . . ?
C14_1 C10_1 C9_1 112(3) . . ?
C10_1 C11_1 C12_1 127(3) . . ?
C10_1 C11_1 H11_1 116.4 . . ?
C12_1 C11_1 H11_1 116.4 . . ?
C11_1 C12_1 C13_1 115(3) . . ?
C11_1 C12_1 H12_1 122.3 . . ?
C13_1 C12_1 H12_1 122.3 . . ?
N1_1 C13_1 C8_1 109(3) . . ?
N1_1 C13_1 C12_1 132(4) . . ?
C8_1 C13_1 C12_1 119(3) . . ?
O3_1 C14_1 O4_1 125(3) . . ?
O3_1 C14_1 C10_1 127(4) . . ?
O4_1 C14_1 C10_1 108(3) . . ?
C16_1 C15_1 C20_1 120.0 . . ?
C16_1 C15_1 N1_1 116(3) . . ?
C20_1 C15_1 N1_1 124(3) . . ?
C17_1 C16_1 C15_1 120.0 . . ?
C17_1 C16_1 H16_1 120.0 . . ?
C15_1 C16_1 H16_1 120.0 . . ?
C16_1 C17_1 C18_1 120.0 . . ?
C16_1 C17_1 H17_1 120.0 . . ?
C18_1 C17_1 H17_1 120.0 . . ?
N2_1 C18_1 C19_1 131(3) . . ?
N2_1 C18_1 C17_1 109(3) . . ?
C19_1 C18_1 C17_1 120.0 . . ?
C18_1 C19_1 C20_1 120.0 . . ?
C18_1 C19_1 H19_1 120.0 . . ?
C20_1 C19_1 H19_1 120.0 . . ?
C19_1 C20_1 C15_1 120.0 . . ?
C19_1 C20_1 H20_1 120.0 . . ?
C15_1 C20_1 H20_1 120.0 . . ?
N2_1 C21_1 C22_1 128.4 . . ?
N2_1 C21_1 C26_1 109.7 . . ?
C22_1 C21_1 C26_1 121.9 . . ?
C23_1 C22_1 C21_1 115.6 . . ?
C23_1 C22_1 H22_1 122.2 . . ?
C21_1 C22_1 H22_1 122.2 . . ?
C22_1 C23_1 C24_1 123.9 . . ?
C22_1 C23_1 H23_1 118.0 . . ?
C24_1 C23_1 H23_1 118.0 . . ?
C25_1 C24_1 C23_1 120.1 . . ?
C25_1 C24_1 H24_1 120.0 . . ?
C23_1 C24_1 H24_1 120.0 . . ?
C26_1 C25_1 C24_1 117.9 . . ?
C26_1 C25_1 H25_1 121.1 . . ?
C24_1 C25_1 H25_1 121.1 . . ?
C25_1 C26_1 C21_1 120.6 . . ?
C25_1 C26_1 C27_1 133.2 . . ?
C21_1 C26_1 C27_1 106.1 . . ?
C18_1 N2_1 C21_1 132.3(14) . . ?
C18_1 N2_1 C28_1 119.3(14) . . ?
C21_1 N2_1 C28_1 108.3 . . ?
C29_1 C27_1 C28_1 120.6 . . ?
C29_1 C27_1 C26_1 133.2 . . ?
C28_1 C27_1 C26_1 106.1 . . ?
N2_1 C28_1 C30_1 128.4 . . ?
N2_1 C28_1 C27_1 109.7 . . ?
C30_1 C28_1 C27_1 121.9 . . ?
C27_1 C29_1 C31_1 117.9 . . ?
C27_1 C29_1 H29_1 121.1 . . ?
C31_1 C29_1 H29_1 121.1 . . ?
C32_1 C30_1 C28_1 115.6 . . ?
C32_1 C30_1 H30_1 122.2 . . ?
C28_1 C30_1 H30_1 122.2 . . ?
C29_1 C31_1 C32_1 120.1 . . ?
C29_1 C31_1 H31_1 120.0 . . ?
C32_1 C31_1 H31_1 120.0 . . ?
C30_1 C32_1 C31_1 123.9 . . ?
C30_1 C32_1 H32_1 118.0 . . ?
C31_1 C32_1 H32_1 118.0 . . ?
C1_2 O1_2 Cu1 123(2) . . ?
C7_2 N1_2 C15_2 125(3) . . ?
C7_2 N1_2 C13_2 107(3) . . ?
C15_2 N1_2 C13_2 128(3) . . ?
O1_2 C1_2 O2_2 128(3) . . ?
O1_2 C1_2 C4_2 122(3) . . ?
O2_2 C1_2 C4_2 109(3) . . ?
C1_2 O2_2 Cu2 118.3(18) . . ?
C3_2 C2_2 C7_2 125(4) . . ?
C3_2 C2_2 C8_2 134(3) . . ?
C7_2 C2_2 C8_2 100(3) . . ?
C14_2 O3_2 Cu1 122(2) . 2_665 ?
C2_2 C3_2 C4_2 120(3) . . ?
C2_2 C3_2 H3_2 120.2 . . ?
C4_2 C3_2 H3_2 120.2 . . ?
C14_2 O4_2 Cu2 120.6(18) . 2_665 ?
C5_2 C4_2 C3_2 115(3) . . ?
C5_2 C4_2 C1_2 128(4) . . ?
C3_2 C4_2 C1_2 117(3) . . ?
C4_2 C5_2 C6_2 128(3) . . ?
C4_2 C5_2 H5_2 116.1 . . ?
C6_2 C5_2 H5_2 116.1 . . ?
C5_2 C6_2 C7_2 116(3) . . ?
C5_2 C6_2 H6_2 121.8 . . ?
C7_2 C6_2 H6_2 121.8 . . ?
N1_2 C7_2 C2_2 116(4) . . ?
N1_2 C7_2 C6_2 129(3) . . ?
C2_2 C7_2 C6_2 115(3) . . ?
C9_2 C8_2 C13_2 125(4) . . ?
C9_2 C8_2 C2_2 129(3) . . ?
C13_2 C8_2 C2_2 106(3) . . ?
C8_2 C9_2 C10_2 118(3) . . ?
C8_2 C9_2 H9_2 120.8 . . ?
C10_2 C9_2 H9_2 120.8 . . ?
C11_2 C10_2 C9_2 114(3) . . ?
C11_2 C10_2 C14_2 127(3) . . ?
C9_2 C10_2 C14_2 119(3) . . ?
C12_2 C11_2 C10_2 127(3) . . ?
C12_2 C11_2 H11_2 116.3 . . ?
C10_2 C11_2 H11_2 116.3 . . ?
C11_2 C12_2 C13_2 115(3) . . ?
C11_2 C12_2 H12_2 122.6 . . ?
C13_2 C12_2 H12_2 122.6 . . ?
C12_2 C13_2 C8_2 120(4) . . ?
C12_2 C13_2 N1_2 130(3) . . ?
C8_2 C13_2 N1_2 110(4) . . ?
O4_2 C14_2 O3_2 128(3) . . ?
O4_2 C14_2 C10_2 112(3) . . ?
O3_2 C14_2 C10_2 119(3) . . ?
N1_2 C15_2 C16_2 122(2) . . ?
N1_2 C15_2 C20_2 118(2) . . ?
C16_2 C15_2 C20_2 120.0 . . ?
C17_2 C16_2 C15_2 120.0 . . ?
C17_2 C16_2 H16_2 120.0 . . ?
C15_2 C16_2 H16_2 120.0 . . ?
C16_2 C17_2 C18_2 120.0 . . ?
C16_2 C17_2 H17_2 120.0 . . ?
C18_2 C17_2 H17_2 120.0 . . ?
C19_2 C18_2 C17_2 120.0 . . ?
C19_2 C18_2 N2_2 129.2(18) . . ?
C17_2 C18_2 N2_2 110.7(18) . . ?
C18_2 C19_2 C20_2 120.0 . . ?
C18_2 C19_2 H19_2 120.0 . . ?
C20_2 C19_2 H19_2 120.0 . . ?
C19_2 C20_2 C15_2 120.0 . . ?
C19_2 C20_2 H20_2 120.0 . . ?
C15_2 C20_2 H20_2 120.0 . . ?
N2_2 C21_2 C22_2 128.4 . . ?
N2_2 C21_2 C26_2 109.7 . . ?
C22_2 C21_2 C26_2 121.9 . . ?
C23_2 C22_2 C21_2 115.6 . . ?
C23_2 C22_2 H22_2 122.2 . . ?
C21_2 C22_2 H22_2 122.2 . . ?
C22_2 C23_2 C24_2 123.9 . . ?
C22_2 C23_2 H23_2 118.0 . . ?
C24_2 C23_2 H23_2 118.0 . . ?
C25_2 C24_2 C23_2 120.1 . . ?
C25_2 C24_2 H24_2 120.0 . . ?
C23_2 C24_2 H24_2 120.0 . . ?
C26_2 C25_2 C24_2 117.9 . . ?
C26_2 C25_2 H25_2 121.1 . . ?
C24_2 C25_2 H25_2 121.1 . . ?
C25_2 C26_2 C21_2 120.6 . . ?
C25_2 C26_2 C27_2 133.2 . . ?
C21_2 C26_2 C27_2 106.1 . . ?
C28_2 N2_2 C21_2 108.3 . . ?
C28_2 N2_2 C18_2 118.5(13) . . ?
C21_2 N2_2 C18_2 133.0(13) . . ?
C29_2 C27_2 C28_2 120.6 . . ?
C29_2 C27_2 C26_2 133.2 . . ?
C28_2 C27_2 C26_2 106.1 . . ?
N2_2 C28_2 C30_2 128.4 . . ?
N2_2 C28_2 C27_2 109.7 . . ?
C30_2 C28_2 C27_2 121.9 . . ?
C27_2 C29_2 C31_2 117.9 . . ?
C27_2 C29_2 H29_2 121.1 . . ?
C31_2 C29_2 H29_2 121.1 . . ?
C32_2 C30_2 C28_2 115.6 . . ?
C32_2 C30_2 H30_2 122.2 . . ?
C28_2 C30_2 H30_2 122.2 . . ?
C29_2 C31_2 C32_2 120.1 . . ?
C29_2 C31_2 H31_2 120.0 . . ?
C32_2 C31_2 H31_2 120.0 . . ?
C30_2 C32_2 C31_2 123.9 . . ?
C30_2 C32_2 H32_2 118.0 . . ?
C31_2 C32_2 H32_2 118.0 . . ?

_refine_diff_density_max         0.957
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.125



####################################################################### 
# 
# 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_eric157_sq
_database_code_depnum_ccdc_archive 'CCDC 1941347'
loop_
_audit_author_name
_audit_author_address
'Glenn Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2019-07-17 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_eric157_sq          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: As seen in similar structures, this compound consistently
deposits as weakly diffracting, multiple crystals. These results 
represent the best of several trials.
;
_vrf_RINTA01_eric157_sq          
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: See response to THETM01. We have opted
to integrate high in 2theta despite the inclusion
of more noise in the data in an effort to resolve
more detail in the structure.
;
_vrf_PLAT020_eric157_sq          
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.236 Report
RESPONSE: See response RintA01.
;
_vrf_PLAT084_eric157_sq          
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.41 Report
RESPONSE: See response RintA01.
;
_vrf_PLAT341_eric157_sq          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0202 Ang.  
RESPONSE: See response RintA01.
;
# 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            'C240 H132 Cu12 N12 O60'
_chemical_formula_weight         4906.05

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   20.2176(8)
_cell_length_b                   22.8067(8)
_cell_length_c                   40.8077(14)
_cell_angle_alpha                90
_cell_angle_beta                 100.344(2)
_cell_angle_gamma                90
_cell_volume                     18510.5(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7263
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      42.33

_exptl_crystal_description       block
_exptl_crystal_colour            blue-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.880
_exptl_crystal_F_000             4968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.163
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6322
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_process_details   'APEX3 (Bruker, 2007)'
_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            278910
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_av_R_equivalents  0.2357
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.201
_diffrn_reflns_theta_max         50.678
_diffrn_reflns_theta_full        50.678
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             19280
_reflns_number_gt                10880
_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19280
_refine_ls_number_parameters     1453
_refine_ls_number_restraints     2970
_refine_ls_R_factor_all          0.1897
_refine_ls_R_factor_gt           0.1281
_refine_ls_wR_factor_ref         0.4134
_refine_ls_wR_factor_gt          0.3585
_refine_ls_goodness_of_fit_ref   1.428
_refine_ls_restrained_S_all      1.348
_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
Cu1 Cu 0.26705(9) 0.31487(8) 0.54589(5) 0.0706(6) Uani 1 1 d . U . . .
Cu2 Cu 0.18003(9) 0.24147(8) 0.56353(5) 0.0735(6) Uani 1 1 d . U . . .
Cu3 Cu 0.23682(9) 0.65410(8) 0.40102(5) 0.0667(6) Uani 1 1 d . U . . .
Cu4 Cu 0.14136(9) 0.71111(8) 0.36280(5) 0.0686(6) Uani 1 1 d . U . . .
Cu5 Cu 0.53486(11) 0.31658(8) 0.36492(5) 0.0793(7) Uani 1 1 d . U . . .
Cu6 Cu 0.45692(12) 0.75324(8) 0.68554(5) 0.0859(7) Uani 1 1 d . U . . .
O1 O 0.1869(5) 0.3561(4) 0.5225(2) 0.072(2) Uani 1 1 d . U . . .
O2 O 0.1115(4) 0.2930(4) 0.5390(2) 0.077(2) Uani 1 1 d . U . . .
O3 O 0.1622(4) 0.6068(3) 0.4118(2) 0.066(2) Uani 1 1 d . U . . .
O4 O 0.0779(4) 0.6600(4) 0.3810(2) 0.074(2) Uani 1 1 d . U . . .
O5 O 0.2629(4) 0.2587(4) 0.5082(2) 0.070(2) Uani 1 1 d . U . . .
O6 O 0.1856(5) 0.1979(4) 0.5224(3) 0.087(2) Uani 1 1 d . U . . .
O7 O 0.4685(6) 0.2576(4) 0.3741(2) 0.095(3) Uani 1 1 d . U . . .
O8 O 0.4765(7) 0.1980(4) 0.3318(3) 0.112(4) Uani 1 1 d . U . . .
O9 O 0.2593(4) 0.3602(3) 0.5865(2) 0.069(2) Uani 1 1 d . U . . .
O10 O 0.1870(4) 0.2959(4) 0.6023(2) 0.079(2) Uani 1 1 d . U . . .
O11 O 0.3988(5) 0.6365(4) 0.6531(2) 0.077(2) Uani 1 1 d . U . . .
O12 O 0.3916(5) 0.6962(4) 0.6964(2) 0.081(2) Uani 1 1 d . U . . .
O13 O 0.3356(4) 0.2649(4) 0.5732(2) 0.070(2) Uani 1 1 d . U . . .
O14 O 0.2587(4) 0.1998(4) 0.5856(3) 0.088(3) Uani 1 1 d . U . . .
O15 O 0.7009(4) 0.2908(4) 0.6159(2) 0.072(2) Uani 1 1 d . U . . .
O16 O 0.7854(4) 0.2438(4) 0.6506(2) 0.084(3) Uani 1 1 d . U . . .
O17 O 0.2419(4) 0.6040(4) 0.3632(2) 0.070(2) Uani 1 1 d . U . . .
O18 O 0.1558(4) 0.6505(4) 0.3301(2) 0.076(2) Uani 1 1 d . U . . .
O19 O 0.4630(5) 0.3566(4) 0.3337(2) 0.081(2) Uani 1 1 d . U . . .
O20 O 0.4707(5) 0.2973(4) 0.2903(2) 0.080(3) Uani 1 1 d . U . . .
O21 O 0.2238(4) 0.7114(4) 0.4351(2) 0.069(2) Uani 1 1 d D U . . .
O22 O 0.1448(4) 0.7646(3) 0.4009(2) 0.070(2) Uani 1 1 d D U . . .
O23 O 0.3923(5) 0.7304(4) 0.6093(2) 0.086(3) Uani 1 1 d D U . . .
O24 O 0.3847(7) 0.7911(4) 0.6527(2) 0.112(3) Uani 1 1 d D U . . .
O25 O 0.3414(6) 0.3670(6) 0.5273(3) 0.135(4) Uani 1 1 d . U . . .
O26 O 0.1121(4) 0.1860(4) 0.5857(3) 0.098(3) Uani 1 1 d . U . . .
O27 O 0.3108(4) 0.6071(4) 0.4365(2) 0.083(3) Uani 1 1 d . U . . .
O28 O 0.0679(4) 0.7574(4) 0.3267(3) 0.095(3) Uani 1 1 d . U . . .
O29 O 0.5290(5) 0.3749(4) 0.4058(2) 0.092(3) Uani 1 1 d . U . . .
O30 O 0.4432(5) 0.8124(4) 0.7249(3) 0.093(3) Uani 1 1 d . U . . .
N1 N -0.0839(5) 0.4675(5) 0.4481(3) 0.086(3) Uani 1 1 d D U . . .
C1 C 0.1302(6) 0.3387(5) 0.5248(3) 0.066(3) Uani 1 1 d D U . . .
C2 C 0.0285(6) 0.4521(5) 0.4682(3) 0.076(3) Uani 1 1 d D U . . .
C3 C 0.0840(6) 0.4212(5) 0.4869(3) 0.073(4) Uani 1 1 d D U . . .
H3 H 0.129011 0.432549 0.486561 0.088 Uiso 1 1 calc R U . . .
C4 C 0.0694(6) 0.3733(5) 0.5059(3) 0.069(3) Uani 1 1 d D U . . .
C5 C 0.0037(6) 0.3557(5) 0.5070(3) 0.072(3) Uani 1 1 d D U . . .
H5 H -0.003765 0.323679 0.520784 0.087 Uiso 1 1 calc R U . . .
C6 C -0.0516(6) 0.3846(5) 0.4879(3) 0.078(4) Uani 1 1 d D U . . .
H6 H -0.096537 0.372534 0.487939 0.094 Uiso 1 1 calc R U . . .
C7 C -0.0363(6) 0.4323(5) 0.4690(3) 0.073(3) Uani 1 1 d D U . . .
C8 C 0.0232(6) 0.5015(5) 0.4472(3) 0.072(3) Uani 1 1 d D U . . .
C9 C 0.0704(6) 0.5366(5) 0.4359(3) 0.074(3) Uani 1 1 d D U . . .
H9 H 0.117081 0.530064 0.443451 0.089 Uiso 1 1 calc R U . . .
C10 C 0.0493(6) 0.5812(5) 0.4135(3) 0.073(3) Uani 1 1 d D U . . .
C11 C -0.0186(6) 0.5888(5) 0.4016(3) 0.074(4) Uani 1 1 d D U . . .
H11 H -0.032909 0.619275 0.386072 0.088 Uiso 1 1 calc R U . . .
C12 C -0.0665(6) 0.5524(6) 0.4118(3) 0.080(4) Uani 1 1 d D U . . .
H12 H -0.113002 0.557529 0.403169 0.096 Uiso 1 1 calc R U . . .
C13 C -0.0452(6) 0.5094(5) 0.4345(3) 0.075(3) Uani 1 1 d D U . . .
C14 C 0.1018(6) 0.6193(6) 0.4018(3) 0.069(3) Uani 1 1 d D U . . .
C15 C -0.1986(5) 0.5022(3) 0.4403(2) 0.081(4) Uani 1 1 d DG U . . .
H15 H -0.183421 0.539650 0.448694 0.097 Uiso 1 1 calc R U . . .
C16 C -0.2671(4) 0.4918(4) 0.4304(2) 0.087(4) Uani 1 1 d DG U . . .
H16 H -0.298577 0.522061 0.432014 0.105 Uiso 1 1 calc R U . . .
C17 C -0.2893(3) 0.4371(5) 0.4181(3) 0.096(4) Uani 1 1 d DG U . . .
H17 H -0.336085 0.429914 0.411306 0.116 Uiso 1 1 calc R U . . .
C18 C -0.2432(5) 0.3928(4) 0.4157(3) 0.101(5) Uani 1 1 d DG U . . .
H18 H -0.258438 0.355357 0.407277 0.121 Uiso 1 1 calc R U . . .
C19 C -0.1748(4) 0.4032(4) 0.4256(3) 0.102(5) Uani 1 1 d DG U . . .
H19 H -0.143281 0.372945 0.423957 0.122 Uiso 1 1 calc R U . . .
C20 C -0.1525(3) 0.4580(4) 0.4379(2) 0.082(4) Uani 1 1 d DG U . . .
N2 N 0.2614(9) 0.0662(7) 0.3981(4) 0.135(5) Uani 1 1 d D U . . .
C21 C 0.2268(7) 0.2152(7) 0.5045(4) 0.073(3) Uani 1 1 d . U . . .
C22 C 0.2859(9) 0.1488(6) 0.4294(4) 0.095(4) Uani 1 1 d . U . . .
C23 C 0.2781(7) 0.1883(6) 0.4554(3) 0.079(3) Uani 1 1 d . U . . .
H23 H 0.302724 0.223965 0.458041 0.095 Uiso 1 1 calc R U . . .
C24 C 0.2340(7) 0.1743(6) 0.4769(4) 0.079(3) Uani 1 1 d . U . . .
C25 C 0.1975(8) 0.1210(6) 0.4721(4) 0.090(4) Uani 1 1 d . U . . .
H25 H 0.168548 0.111019 0.487197 0.108 Uiso 1 1 calc R U . . .
C26 C 0.2026(10) 0.0836(7) 0.4467(5) 0.113(5) Uani 1 1 d . U . . .
H26 H 0.175574 0.049317 0.443281 0.135 Uiso 1 1 calc R U . . .
C27 C 0.2471(10) 0.0962(7) 0.4260(5) 0.112(5) Uani 1 1 d . U . . .
C28 C 0.3250(9) 0.1482(7) 0.4037(4) 0.092(4) Uani 1 1 d . U . . .
C29 C 0.3722(8) 0.1871(6) 0.3936(3) 0.081(4) Uani 1 1 d . U . . .
H29 H 0.381456 0.223665 0.404608 0.097 Uiso 1 1 calc R U . . .
C30 C 0.4059(10) 0.1714(7) 0.3671(4) 0.106(5) Uani 1 1 d . U . . .
C31 C 0.3867(12) 0.1218(7) 0.3504(4) 0.128(6) Uani 1 1 d . U . . .
H31 H 0.407182 0.112565 0.331817 0.153 Uiso 1 1 calc R U . . .
C32 C 0.3379(12) 0.0821(9) 0.3584(5) 0.139(6) Uani 1 1 d . U . . .
H32 H 0.324804 0.047966 0.345481 0.167 Uiso 1 1 calc R U . . .
C33 C 0.3118(12) 0.0954(8) 0.3849(5) 0.123(5) Uani 1 1 d . U . . .
C34 C 0.4555(9) 0.2159(7) 0.3568(4) 0.094(4) Uani 1 1 d . U . . .
C35A C 0.2587(14) -0.0364(15) 0.3909(8) 0.157(6) Uani 0.478(14) 1 d G U P A 1
H35A H 0.306188 -0.032756 0.396489 0.188 Uiso 0.478(14) 1 calc R U P A 1
C36A C 0.2297(18) -0.0911(11) 0.3831(8) 0.164(6) Uani 0.478(14) 1 d G U P A 1
H36A H 0.257352 -0.124792 0.383437 0.196 Uiso 0.478(14) 1 calc R U P A 1
C37A C 0.1602(19) -0.0964(9) 0.3749(8) 0.167(7) Uani 0.478(14) 1 d G U P A 1
H37A H 0.140357 -0.133736 0.369615 0.200 Uiso 0.478(14) 1 calc R U P A 1
C38A C 0.1197(15) -0.0470(12) 0.3745(8) 0.164(7) Uani 0.478(14) 1 d G U P A 1
H38A H 0.072197 -0.050644 0.368845 0.196 Uiso 0.478(14) 1 calc R U P A 1
C39A C 0.1487(17) 0.0077(9) 0.3822(8) 0.156(6) Uani 0.478(14) 1 d G U P A 1
H39A H 0.121032 0.041392 0.381895 0.188 Uiso 0.478(14) 1 calc R U P A 1
C40A C 0.2182(18) 0.0130(10) 0.3904(8) 0.144(6) Uani 0.478(14) 1 d DG U P A 1
C35B C 0.2590(16) -0.0450(12) 0.4043(6) 0.157(6) Uani 0.522(14) 1 d G U P A 2
H35B H 0.288702 -0.043056 0.425146 0.188 Uiso 0.522(14) 1 calc R U P A 2
C36B C 0.2304(17) -0.0983(9) 0.3929(7) 0.164(6) Uani 0.522(14) 1 d G U P A 2
H36B H 0.240500 -0.132731 0.405877 0.196 Uiso 0.522(14) 1 calc R U P A 2
C37B C 0.1869(16) -0.1011(8) 0.3624(8) 0.167(7) Uani 0.522(14) 1 d G U P A 2
H37B H 0.167355 -0.137548 0.354538 0.200 Uiso 0.522(14) 1 calc R U P A 2
C38B C 0.1721(15) -0.0507(11) 0.3433(6) 0.164(7) Uani 0.522(14) 1 d G U P A 2
H38B H 0.142412 -0.052691 0.322467 0.196 Uiso 0.522(14) 1 calc R U P A 2
C39B C 0.2007(16) 0.0025(8) 0.3548(7) 0.156(6) Uani 0.522(14) 1 d G U P A 2
H39B H 0.190613 0.036984 0.341735 0.188 Uiso 0.522(14) 1 calc R U P A 2
C40B C 0.2442(15) 0.0054(8) 0.3853(7) 0.144(6) Uani 0.522(14) 1 d DG U P A 2
N3 N 0.1976(8) 0.4855(8) 0.7162(4) 0.127(4) Uani 1 1 d . U . . .
C41 C 0.2201(7) 0.3392(6) 0.6057(4) 0.071(3) Uani 1 1 d . U . . .
C42 C 0.2432(8) 0.4626(7) 0.6700(3) 0.081(3) Uani 1 1 d . U . . .
C43 C 0.2519(6) 0.4279(6) 0.6421(3) 0.074(3) Uani 1 1 d . U . . .
H43 H 0.282583 0.440040 0.628331 0.089 Uiso 1 1 calc R U . . .
C44 C 0.2147(7) 0.3754(6) 0.6348(3) 0.076(3) Uani 1 1 d . U . . .
C45 C 0.1708(7) 0.3604(7) 0.6566(4) 0.086(4) Uani 1 1 d . U . . .
H45 H 0.143794 0.326477 0.651053 0.103 Uiso 1 1 calc R U . . .
C46 C 0.1633(9) 0.3891(9) 0.6844(5) 0.117(5) Uani 1 1 d . U . . .
H46 H 0.135248 0.374503 0.698855 0.140 Uiso 1 1 calc R U . . .
C47 C 0.2000(8) 0.4436(8) 0.6911(4) 0.098(4) Uani 1 1 d . U . . .
C48 C 0.2679(8) 0.5197(7) 0.6830(3) 0.082(3) Uani 1 1 d . U . . .
C49 C 0.3140(7) 0.5578(6) 0.6732(3) 0.079(3) Uani 1 1 d . U . . .
H49 H 0.334177 0.548973 0.654452 0.095 Uiso 1 1 calc R U . . .
C50 C 0.3296(8) 0.6078(7) 0.6905(3) 0.080(3) Uani 1 1 d . U . . .
C51 C 0.3004(8) 0.6204(7) 0.7185(4) 0.089(4) Uani 1 1 d . U . . .
H51 H 0.309787 0.656367 0.730195 0.107 Uiso 1 1 calc R U . . .
C52 C 0.2565(8) 0.5786(8) 0.7290(4) 0.097(4) Uani 1 1 d . U . . .
H52 H 0.237805 0.585663 0.748396 0.116 Uiso 1 1 calc R U . . .
C53 C 0.2413(9) 0.5289(8) 0.7114(4) 0.100(4) Uani 1 1 d . U . . .
C54 C 0.3753(8) 0.6506(6) 0.6788(4) 0.078(3) Uani 1 1 d . U . . .
C55 C 0.1049(12) 0.5318(10) 0.7393(6) 0.246(10) Uani 1 1 d G U . . .
H55 H 0.109099 0.566272 0.726710 0.295 Uiso 1 1 calc R U . . .
C56 C 0.0533(11) 0.5272(12) 0.7575(7) 0.292(13) Uani 1 1 d G U . . .
H56 H 0.022234 0.558544 0.757415 0.350 Uiso 1 1 calc R U . . .
C57 C 0.0470(11) 0.4768(14) 0.7759(6) 0.301(14) Uani 1 1 d G U . . .
H57 H 0.011778 0.473696 0.788320 0.361 Uiso 1 1 calc R U . . .
C58 C 0.0924(14) 0.4310(11) 0.7760(6) 0.298(13) Uani 1 1 d G U . . .
H58 H 0.088187 0.396576 0.788520 0.358 Uiso 1 1 calc R U . . .
C59 C 0.1440(12) 0.4356(10) 0.7577(6) 0.266(11) Uani 1 1 d G U . . .
H59 H 0.175052 0.404303 0.757815 0.319 Uiso 1 1 calc R U . . .
C60 C 0.1502(10) 0.4860(11) 0.7394(5) 0.204(8) Uani 1 1 d G U . . .
N4 N 0.5275(6) 0.1057(6) 0.6757(3) 0.107(4) Uani 1 1 d D U . . .
C61 C 0.3159(6) 0.2205(6) 0.5866(3) 0.068(3) Uani 1 1 d D U . . .
C62 C 0.4899(5) 0.1764(6) 0.6357(3) 0.079(4) Uani 1 1 d D U . . .
C63 C 0.4394(5) 0.2053(6) 0.6126(3) 0.074(4) Uani 1 1 d D U . . .
H63 H 0.451006 0.236267 0.599165 0.089 Uiso 1 1 calc R U . . .
C64 C 0.3735(6) 0.1879(6) 0.6099(3) 0.078(4) Uani 1 1 d D U . . .
C65 C 0.3562(6) 0.1394(6) 0.6281(3) 0.081(4) Uani 1 1 d D U . . .
H65 H 0.310567 0.127314 0.625088 0.098 Uiso 1 1 calc R U . . .
C66 C 0.4043(6) 0.1088(7) 0.6504(4) 0.101(5) Uani 1 1 d D U . . .
H66 H 0.392933 0.075679 0.662298 0.121 Uiso 1 1 calc R U . . .
C67 C 0.4704(6) 0.1296(7) 0.6542(4) 0.101(5) Uani 1 1 d D U . . .
C68 C 0.5607(6) 0.1827(6) 0.6459(3) 0.078(3) Uani 1 1 d D U . . .
C69 C 0.6079(6) 0.2197(6) 0.6353(3) 0.075(3) Uani 1 1 d D U . . .
H69 H 0.593926 0.247739 0.618304 0.090 Uiso 1 1 calc R U . . .
C70 C 0.6754(6) 0.2152(6) 0.6499(3) 0.076(3) Uani 1 1 d D U . . .
C71 C 0.6937(7) 0.1719(6) 0.6745(3) 0.084(4) Uani 1 1 d D U . . .
H71 H 0.739843 0.167817 0.684179 0.101 Uiso 1 1 calc R U . . .
C72 C 0.6480(6) 0.1354(7) 0.6849(4) 0.094(4) Uani 1 1 d D U . . .
H72 H 0.662114 0.107263 0.701946 0.112 Uiso 1 1 calc R U . . .
C73 C 0.5819(6) 0.1399(7) 0.6706(4) 0.095(4) Uani 1 1 d D U . . .
C74 C 0.7264(7) 0.2524(6) 0.6373(4) 0.078(3) Uani 1 1 d D U . . .
C75 C 0.5041(7) 0.0032(6) 0.6888(3) 0.145(6) Uani 1 1 d DG U . . .
H75 H 0.494478 -0.006542 0.665771 0.174 Uiso 1 1 calc R U . . .
C76 C 0.5006(8) -0.0396(5) 0.7126(4) 0.171(8) Uani 1 1 d DG U . . .
H76 H 0.488571 -0.078667 0.705927 0.205 Uiso 1 1 calc R U . . .
C77 C 0.5147(8) -0.0254(6) 0.7463(4) 0.188(9) Uani 1 1 d DG U . . .
H77 H 0.512351 -0.054654 0.762573 0.225 Uiso 1 1 calc R U . . .
C78 C 0.5324(8) 0.0317(7) 0.7561(3) 0.167(8) Uani 1 1 d DG U . . .
H78 H 0.542037 0.041484 0.779065 0.200 Uiso 1 1 calc R U . . .
C79 C 0.5359(7) 0.0746(5) 0.7322(3) 0.142(7) Uani 1 1 d DG U . . .
H79 H 0.547945 0.113610 0.738910 0.170 Uiso 1 1 calc R U . . .
C80 C 0.5218(6) 0.0603(5) 0.6986(3) 0.117(5) Uani 1 1 d DG U . . .
N5 N 0.2417(6) 0.4724(6) 0.2289(3) 0.096(3) Uani 1 1 d D U . . .
C81 C 0.1984(7) 0.6143(6) 0.3362(3) 0.072(3) Uani 1 1 d . U . . .
C82 C 0.2643(6) 0.4973(6) 0.2830(3) 0.067(3) Uani 1 1 d . U . . .
C83 C 0.2574(6) 0.5319(6) 0.3105(3) 0.066(3) Uani 1 1 d . U . . .
H83 H 0.285607 0.525005 0.331374 0.079 Uiso 1 1 calc R U . . .
C84 C 0.2100(7) 0.5759(6) 0.3075(3) 0.070(3) Uani 1 1 d . U . . .
C85 C 0.1668(7) 0.5856(6) 0.2759(3) 0.074(3) Uani 1 1 d . U . . .
H85 H 0.133701 0.615570 0.273696 0.089 Uiso 1 1 calc R U . . .
C86 C 0.1734(7) 0.5513(7) 0.2486(4) 0.083(4) Uani 1 1 d . U . . .
H86 H 0.143972 0.556804 0.227930 0.099 Uiso 1 1 calc R U . . .
C87 C 0.2241(7) 0.5084(7) 0.2519(3) 0.076(3) Uani 1 1 d . U . . .
C88 C 0.3095(7) 0.4511(6) 0.2763(3) 0.068(3) Uani 1 1 d . U . . .
C89 C 0.3609(7) 0.4198(5) 0.2971(3) 0.069(3) Uani 1 1 d . U . . .
H89 H 0.373453 0.429718 0.320032 0.082 Uiso 1 1 calc R U . . .
C90 C 0.3936(8) 0.3731(6) 0.2831(3) 0.079(3) Uani 1 1 d . U . . .
C91 C 0.3741(8) 0.3599(7) 0.2485(4) 0.092(4) Uani 1 1 d . U . . .
H91 H 0.395446 0.328656 0.239049 0.111 Uiso 1 1 calc R U . . .
C92 C 0.3236(8) 0.3928(8) 0.2284(4) 0.105(5) Uani 1 1 d . U . . .
H92 H 0.311562 0.384126 0.205349 0.125 Uiso 1 1 calc R U . . .
C93 C 0.2920(8) 0.4367(7) 0.2418(4) 0.091(4) Uani 1 1 d . U . . .
C94 C 0.4484(8) 0.3387(6) 0.3037(4) 0.080(4) Uani 1 1 d . U . . .
C95A C 0.1524(12) 0.4683(13) 0.1784(5) 0.135(6) Uani 0.565(15) 1 d G U P B 1
H95A H 0.121162 0.461134 0.192784 0.162 Uiso 0.565(15) 1 calc R U P B 1
C96A C 0.1304(11) 0.4717(13) 0.1442(5) 0.146(6) Uani 0.565(15) 1 d G U P B 1
H96A H 0.084021 0.466921 0.135167 0.175 Uiso 0.565(15) 1 calc R U P B 1
C97A C 0.1761(13) 0.4822(13) 0.1232(3) 0.145(7) Uani 0.565(15) 1 d G U P B 1
H97A H 0.161068 0.484578 0.099824 0.175 Uiso 0.565(15) 1 calc R U P B 1
C98A C 0.2440(12) 0.4893(12) 0.1364(4) 0.139(6) Uani 0.565(15) 1 d G U P B 1
H98A H 0.275256 0.496449 0.122098 0.167 Uiso 0.565(15) 1 calc R U P B 1
C99A C 0.2660(10) 0.4858(13) 0.1707(5) 0.129(6) Uani 0.565(15) 1 d G U P B 1
H99A H 0.312397 0.490662 0.179716 0.154 Uiso 0.565(15) 1 calc R U P B 1
C10A C 0.2203(13) 0.4754(14) 0.1917(3) 0.123(5) Uani 0.565(15) 1 d DG U P B 1
C95B C 0.1224(15) 0.4565(18) 0.1939(6) 0.135(6) Uani 0.435(15) 1 d G U P B 2
H95B H 0.102896 0.453539 0.213341 0.162 Uiso 0.435(15) 1 calc R U P B 2
C96B C 0.0831(13) 0.4476(16) 0.1627(7) 0.146(6) Uani 0.435(15) 1 d G U P B 2
H96B H 0.036706 0.438538 0.160793 0.175 Uiso 0.435(15) 1 calc R U P B 2
C97B C 0.1117(16) 0.4519(17) 0.1342(5) 0.145(7) Uani 0.435(15) 1 d G U P B 2
H97B H 0.084792 0.445860 0.112897 0.175 Uiso 0.435(15) 1 calc R U P B 2
C98B C 0.1795(17) 0.4652(17) 0.1370(5) 0.139(6) Uani 0.435(15) 1 d G U P B 2
H98B H 0.199067 0.468182 0.117549 0.167 Uiso 0.435(15) 1 calc R U P B 2
C99B C 0.2189(13) 0.4741(17) 0.1682(7) 0.129(6) Uani 0.435(15) 1 d G U P B 2
H99B H 0.265258 0.483183 0.170096 0.154 Uiso 0.435(15) 1 calc R U P B 2
C10B C 0.1903(14) 0.4698(19) 0.1967(5) 0.123(5) Uani 0.435(15) 1 d DG U P B 2
N6A N 0.1861(11) 0.9107(7) 0.5370(4) 0.109(5) Uani 0.640(8) 1 d D U P C 1
C1A1 C 0.1787(10) 0.7497(7) 0.4297(4) 0.061(5) Uani 0.640(8) 1 d D U P C 1
C1A2 C 0.2276(11) 0.8302(8) 0.5131(4) 0.079(5) Uani 0.640(8) 1 d D U P C 1
C1A3 C 0.2251(13) 0.7872(9) 0.4878(4) 0.075(6) Uani 0.640(8) 1 d D U P C 1
H1A3 H 0.249350 0.751537 0.492021 0.090 Uiso 0.640(8) 1 calc R U P C 1
C1A4 C 0.1862(13) 0.7984(9) 0.4566(5) 0.072(5) Uani 0.640(8) 1 d D U P C 1
C1A5 C 0.1455(12) 0.8487(8) 0.4508(5) 0.080(6) Uani 0.640(8) 1 d D U P C 1
H1A5 H 0.118568 0.854827 0.429471 0.096 Uiso 0.640(8) 1 calc R U P C 1
C1A6 C 0.1444(12) 0.8896(9) 0.4759(4) 0.088(6) Uani 0.640(8) 1 d D U P C 1
H1A6 H 0.116594 0.923414 0.472268 0.106 Uiso 0.640(8) 1 calc R U P C 1
C1A7 C 0.1856(13) 0.8793(8) 0.5068(4) 0.090(5) Uani 0.640(8) 1 d D U P C 1
C1A8 C 0.2573(11) 0.8316(8) 0.5471(4) 0.083(5) Uani 0.640(8) 1 d D U P C 1
C1A9 C 0.3044(12) 0.7956(9) 0.5673(4) 0.088(6) Uani 0.640(8) 1 d D U P C 1
H1A9 H 0.320519 0.760653 0.558812 0.106 Uiso 0.640(8) 1 calc R U P C 1
C1B0 C 0.3267(13) 0.8128(10) 0.6002(4) 0.098(6) Uani 0.640(8) 1 d D U P C 1
C1B1 C 0.2983(14) 0.8620(9) 0.6127(5) 0.103(6) Uani 0.640(8) 1 d D U P C 1
H1B1 H 0.306836 0.868640 0.636081 0.123 Uiso 0.640(8) 1 calc R U P C 1
C1B2 C 0.2587(15) 0.9008(9) 0.5925(4) 0.107(6) Uani 0.640(8) 1 d D U P C 1
H1B2 H 0.247397 0.938012 0.600328 0.128 Uiso 0.640(8) 1 calc R U P C 1
C1B3 C 0.2362(14) 0.8832(9) 0.5604(4) 0.098(5) Uani 0.640(8) 1 d D U P C 1
C1B4 C 0.3781(17) 0.7774(12) 0.6223(4) 0.101(6) Uani 0.640(8) 1 d D U P C 1
C1B5 C 0.2010(7) 1.0170(7) 0.5515(4) 0.111(5) Uani 0.640(8) 1 d DG U P C 1
H1B5 H 0.248310 1.013788 0.558554 0.134 Uiso 0.640(8) 1 calc R U P C 1
C1B6 C 0.1694(9) 1.0707(6) 0.5532(4) 0.116(5) Uani 0.640(8) 1 d DG U P C 1
H1B6 H 0.195041 1.104275 0.561336 0.139 Uiso 0.640(8) 1 calc R U P C 1
C1B7 C 0.1002(9) 1.0754(6) 0.5429(5) 0.117(6) Uani 0.640(8) 1 d DG U P C 1
H1B7 H 0.078609 1.112168 0.544021 0.141 Uiso 0.640(8) 1 calc R U P C 1
C1B8 C 0.0627(7) 1.0264(8) 0.5310(5) 0.119(5) Uani 0.640(8) 1 d DG U P C 1
H1B8 H 0.015445 1.029574 0.523923 0.143 Uiso 0.640(8) 1 calc R U P C 1
C1B9 C 0.0944(8) 0.9726(6) 0.5293(5) 0.110(5) Uani 0.640(8) 1 d DG U P C 1
H1B9 H 0.068713 0.939087 0.521140 0.132 Uiso 0.640(8) 1 calc R U P C 1
C1C0 C 0.1635(8) 0.9679(5) 0.5396(4) 0.101(5) Uani 0.640(8) 1 d DG U P C 1
N6B N 0.1430(17) 0.8869(12) 0.5393(6) 0.109(5) Uani 0.360(8) 1 d D U P C 2
C1D1 C 0.1931(16) 0.7588(12) 0.4261(5) 0.061(5) Uani 0.360(8) 1 d D U P C 2
C1D2 C 0.2010(19) 0.8165(16) 0.5146(6) 0.079(5) Uani 0.360(8) 1 d D U P C 2
C1D3 C 0.207(3) 0.7772(19) 0.4884(6) 0.075(6) Uani 0.360(8) 1 d D U P C 2
H1D3 H 0.236191 0.744154 0.492392 0.090 Uiso 0.360(8) 1 calc R U P C 2
C1D4 C 0.170(2) 0.7879(19) 0.4566(6) 0.072(5) Uani 0.360(8) 1 d D U P C 2
C1D5 C 0.1212(19) 0.8321(17) 0.4517(7) 0.080(6) Uani 0.360(8) 1 d D U P C 2
H1D5 H 0.093082 0.835526 0.430457 0.096 Uiso 0.360(8) 1 calc R U P C 2
C1D6 C 0.112(2) 0.8711(15) 0.4769(6) 0.088(6) Uani 0.360(8) 1 d D U P C 2
H1D6 H 0.083129 0.903929 0.472841 0.106 Uiso 0.360(8) 1 calc R U P C 2
C1D7 C 0.149(2) 0.8586(15) 0.5088(6) 0.090(5) Uani 0.360(8) 1 d D U P C 2
C1D8 C 0.2267(19) 0.8161(16) 0.5493(6) 0.083(5) Uani 0.360(8) 1 d D U P C 2
C1D9 C 0.278(2) 0.7843(18) 0.5693(7) 0.088(6) Uani 0.360(8) 1 d D U P C 2
H1D9 H 0.298157 0.752026 0.560056 0.106 Uiso 0.360(8) 1 calc R U P C 2
C1E0 C 0.300(2) 0.7992(19) 0.6026(7) 0.098(6) Uani 0.360(8) 1 d D U P C 2
C1E1 C 0.261(2) 0.8411(18) 0.6154(7) 0.103(6) Uani 0.360(8) 1 d D U P C 2
H1E1 H 0.268162 0.846794 0.638850 0.123 Uiso 0.360(8) 1 calc R U P C 2
C1E2 C 0.211(2) 0.8744(18) 0.5962(6) 0.107(6) Uani 0.360(8) 1 d D U P C 2
H1E2 H 0.191127 0.906283 0.605635 0.128 Uiso 0.360(8) 1 calc R U P C 2
C1E3 C 0.192(2) 0.8605(17) 0.5633(6) 0.098(5) Uani 0.360(8) 1 d D U P C 2
C1E4 C 0.360(2) 0.770(2) 0.6234(8) 0.101(6) Uani 0.360(8) 1 d D U P C 2
C1E5 C 0.1347(15) 0.9951(12) 0.5280(7) 0.111(5) Uani 0.360(8) 1 d DG U P C 2
H1E5 H 0.172489 0.995545 0.517184 0.134 Uiso 0.360(8) 1 calc R U P C 2
C1E6 C 0.1002(18) 1.0468(9) 0.5316(8) 0.116(5) Uani 0.360(8) 1 d DG U P C 2
H1E6 H 0.114521 1.082543 0.523246 0.139 Uiso 0.360(8) 1 calc R U P C 2
C1E7 C 0.0449(17) 1.0461(10) 0.5475(8) 0.117(6) Uani 0.360(8) 1 d DG U P C 2
H1E7 H 0.021382 1.081387 0.549989 0.141 Uiso 0.360(8) 1 calc R U P C 2
C1E8 C 0.0240(14) 0.9937(13) 0.5598(8) 0.119(5) Uani 0.360(8) 1 d DG U P C 2
H1E8 H -0.013791 0.993233 0.570671 0.143 Uiso 0.360(8) 1 calc R U P C 2
C1E9 C 0.0585(14) 0.9420(10) 0.5562(7) 0.110(5) Uani 0.360(8) 1 d DG U P C 2
H1E9 H 0.044176 0.906235 0.564609 0.132 Uiso 0.360(8) 1 calc R U P C 2
C1F0 C 0.1138(14) 0.9427(9) 0.5403(7) 0.101(5) Uani 0.360(8) 1 d DG U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.965(9) . ?
Cu1 O13 1.976(9) . ?
Cu1 O9 1.982(9) . ?
Cu1 O5 1.993(9) . ?
Cu1 O25 2.160(10) . ?
Cu1 Cu2 2.621(3) . ?
Cu2 O14 1.932(9) . ?
Cu2 O2 1.950(9) . ?
Cu2 O6 1.971(11) . ?
Cu2 O10 1.995(10) . ?
Cu2 O26 2.180(9) . ?
Cu3 O17 1.939(9) . ?
Cu3 O21 1.962(9) . ?
Cu3 O3 1.969(9) . ?
Cu3 O15 1.989(9) 3_666 ?
Cu3 O27 2.169(8) . ?
Cu3 Cu4 2.601(2) . ?
Cu4 O16 1.958(10) 3_666 ?
Cu4 O22 1.968(9) . ?
Cu4 O4 1.976(9) . ?
Cu4 O18 1.978(9) . ?
Cu4 O28 2.168(9) . ?
Cu5 O11 1.960(10) 3_666 ?
Cu5 O23 1.966(9) 3_666 ?
Cu5 O19 1.975(10) . ?
Cu5 O7 1.982(11) . ?
Cu5 O29 2.154(9) . ?
Cu5 Cu6 2.632(3) 3_666 ?
Cu6 O12 1.960(10) . ?
Cu6 O8 1.972(11) 3_666 ?
Cu6 O20 1.982(10) 3_666 ?
Cu6 O24 1.993(11) . ?
Cu6 O30 2.155(9) . ?
O1 C1 1.233(14) . ?
O2 C1 1.283(14) . ?
O3 C14 1.248(13) . ?
O4 C14 1.292(14) . ?
O5 C21 1.224(15) . ?
O6 C21 1.267(16) . ?
O7 C34 1.186(17) . ?
O8 C34 1.244(16) . ?
O9 C41 1.302(16) . ?
O10 C41 1.187(15) . ?
O11 C54 1.267(16) . ?
O12 C54 1.272(16) . ?
O13 C61 1.250(14) . ?
O14 C61 1.241(14) . ?
O15 C74 1.278(15) . ?
O16 C74 1.234(14) . ?
O17 C81 1.300(14) . ?
O18 C81 1.188(14) . ?
O19 C94 1.273(15) . ?
O20 C94 1.219(15) . ?
O21 C1A1 1.254(12) . ?
O21 C1D1 1.267(15) . ?
O22 C1D1 1.290(15) . ?
O22 C1A1 1.293(12) . ?
O23 C1B4 1.253(13) . ?
O23 C1E4 1.302(15) . ?
O24 C1B4 1.262(13) . ?
O24 C1E4 1.306(15) . ?
N1 C20 1.393(10) . ?
N1 C13 1.408(13) . ?
N1 C7 1.415(13) . ?
C1 C4 1.545(14) . ?
C2 C7 1.392(14) . ?
C2 C8 1.408(13) . ?
C2 C3 1.426(13) . ?
C3 C4 1.400(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(13) . ?
C5 C6 1.405(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.402(14) . ?
C6 H6 0.9500 . ?
C8 C9 1.387(14) . ?
C8 C13 1.399(13) . ?
C9 C10 1.381(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(13) . ?
C10 C14 1.515(14) . ?
C11 C12 1.394(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.366(14) . ?
C12 H12 0.9500 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
N2 C27 1.40(2) . ?
N2 C33 1.40(2) . ?
N2 C40A 1.50(2) . ?
N2 C40B 1.50(2) . ?
C21 C24 1.49(2) . ?
C22 C28 1.42(2) . ?
C22 C23 1.42(2) . ?
C22 C27 1.43(2) . ?
C23 C24 1.40(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.416(19) . ?
C25 C26 1.36(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.37(2) . ?
C26 H26 0.9500 . ?
C28 C29 1.42(2) . ?
C28 C33 1.43(2) . ?
C29 C30 1.42(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.34(2) . ?
C30 C34 1.54(2) . ?
C31 C32 1.42(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.32(2) . ?
C32 H32 0.9500 . ?
C35A C36A 1.3900 . ?
C35A C40A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9500 . ?
C35B C36B 1.3900 . ?
C35B C40B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B C37B 1.3900 . ?
C36B H36B 0.9500 . ?
C37B C38B 1.3900 . ?
C37B H37B 0.9500 . ?
C38B C39B 1.3900 . ?
C38B H38B 0.9500 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
N3 C53 1.36(2) . ?
N3 C47 1.41(2) . ?
N3 C60 1.462(19) . ?
C41 C44 1.47(2) . ?
C42 C47 1.40(2) . ?
C42 C43 1.423(19) . ?
C42 C48 1.46(2) . ?
C43 C44 1.418(18) . ?
C43 H43 0.9500 . ?
C44 C45 1.406(19) . ?
C45 C46 1.34(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.45(2) . ?
C46 H46 0.9500 . ?
C48 C53 1.38(2) . ?
C48 C49 1.384(19) . ?
C49 C50 1.349(19) . ?
C49 H49 0.9500 . ?
C50 C51 1.41(2) . ?
C50 C54 1.48(2) . ?
C51 C52 1.42(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.35(2) . ?
C52 H52 0.9500 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C55 H55 0.9500 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
N4 C73 1.394(14) . ?
N4 C80 1.413(11) . ?
N4 C67 1.428(14) . ?
C61 C64 1.555(14) . ?
C62 C67 1.403(14) . ?
C62 C63 1.422(13) . ?
C62 C68 1.424(14) . ?
C63 C64 1.374(13) . ?
C63 H63 0.9500 . ?
C64 C65 1.410(14) . ?
C65 C66 1.393(14) . ?
C65 H65 0.9500 . ?
C66 C67 1.398(15) . ?
C66 H66 0.9500 . ?
C68 C69 1.399(14) . ?
C68 C73 1.413(14) . ?
C69 C70 1.391(13) . ?
C69 H69 0.9500 . ?
C70 C71 1.410(14) . ?
C70 C74 1.496(15) . ?
C71 C72 1.368(15) . ?
C71 H71 0.9500 . ?
C72 C73 1.363(14) . ?
C72 H72 0.9500 . ?
C75 C76 1.3900 . ?
C75 C80 1.3900 . ?
C75 H75 0.9500 . ?
C76 C77 1.3900 . ?
C76 H76 0.9500 . ?
C77 C78 1.3900 . ?
C77 H77 0.9500 . ?
C78 C79 1.3900 . ?
C78 H78 0.9500 . ?
C79 C80 1.3900 . ?
C79 H79 0.9500 . ?
N5 C93 1.336(18) . ?
N5 C87 1.341(17) . ?
N5 C10A 1.505(17) . ?
N5 C10B 1.524(19) . ?
C81 C84 1.514(18) . ?
C82 C83 1.397(17) . ?
C82 C87 1.403(18) . ?
C82 C88 1.453(18) . ?
C83 C84 1.378(17) . ?
C83 H83 0.9500 . ?
C84 C85 1.439(18) . ?
C85 C86 1.385(18) . ?
C85 H85 0.9500 . ?
C86 C87 1.408(19) . ?
C86 H86 0.9500 . ?
C88 C89 1.412(18) . ?
C88 C93 1.425(19) . ?
C89 C90 1.427(18) . ?
C89 H89 0.9500 . ?
C90 C91 1.427(19) . ?
C90 C94 1.49(2) . ?
C91 C92 1.41(2) . ?
C91 H91 0.9500 . ?
C92 C93 1.36(2) . ?
C92 H92 0.9500 . ?
C95A C96A 1.3900 . ?
C95A C10A 1.3900 . ?
C95A H95A 0.9500 . ?
C96A C97A 1.3900 . ?
C96A H96A 0.9500 . ?
C97A C98A 1.3900 . ?
C97A H97A 0.9500 . ?
C98A C99A 1.3900 . ?
C98A H98A 0.9500 . ?
C99A C10A 1.3900 . ?
C99A H99A 0.9500 . ?
C95B C96B 1.3900 . ?
C95B C10B 1.3900 . ?
C95B H95B 0.9500 . ?
C96B C97B 1.3900 . ?
C96B H96B 0.9500 . ?
C97B C98B 1.3900 . ?
C97B H97B 0.9500 . ?
C98B C99B 1.3900 . ?
C98B H98B 0.9500 . ?
C99B C10B 1.3900 . ?
C99B H99B 0.9500 . ?
N6A C1C0 1.392(13) . ?
N6A C1B3 1.408(16) . ?
N6A C1A7 1.424(15) . ?
C1A1 C1A4 1.550(16) . ?
C1A2 C1A7 1.401(16) . ?
C1A2 C1A8 1.412(16) . ?
C1A2 C1A3 1.417(15) . ?
C1A3 C1A4 1.395(15) . ?
C1A3 H1A3 0.9500 . ?
C1A4 C1A5 1.407(16) . ?
C1A5 C1A6 1.389(16) . ?
C1A5 H1A5 0.9500 . ?
C1A6 C1A7 1.401(16) . ?
C1A6 H1A6 0.9500 . ?
C1A8 C1B3 1.395(16) . ?
C1A8 C1A9 1.407(16) . ?
C1A9 C1B0 1.392(16) . ?
C1A9 H1A9 0.9500 . ?
C1B0 C1B1 1.398(16) . ?
C1B0 C1B4 1.486(17) . ?
C1B1 C1B2 1.367(17) . ?
C1B1 H1B1 0.9500 . ?
C1B2 C1B3 1.366(17) . ?
C1B2 H1B2 0.9500 . ?
C1B5 C1B6 1.3900 . ?
C1B5 C1C0 1.3900 . ?
C1B5 H1B5 0.9500 . ?
C1B6 C1B7 1.3900 . ?
C1B6 H1B6 0.9500 . ?
C1B7 C1B8 1.3900 . ?
C1B7 H1B7 0.9500 . ?
C1B8 C1B9 1.3900 . ?
C1B8 H1B8 0.9500 . ?
C1B9 C1C0 1.3900 . ?
C1B9 H1B9 0.9500 . ?
N6B C1E3 1.404(17) . ?
N6B C1F0 1.407(15) . ?
N6B C1D7 1.428(17) . ?
C1D1 C1D4 1.552(18) . ?
C1D2 C1D7 1.407(18) . ?
C1D2 C1D8 1.417(17) . ?
C1D2 C1D3 1.419(17) . ?
C1D3 C1D4 1.395(17) . ?
C1D3 H1D3 0.9500 . ?
C1D4 C1D5 1.405(17) . ?
C1D5 C1D6 1.397(18) . ?
C1D5 H1D5 0.9500 . ?
C1D6 C1D7 1.408(18) . ?
C1D6 H1D6 0.9500 . ?
C1D8 C1D9 1.405(17) . ?
C1D8 C1E3 1.405(17) . ?
C1D9 C1E0 1.393(17) . ?
C1D9 H1D9 0.9500 . ?
C1E0 C1E1 1.406(18) . ?
C1E0 C1E4 1.504(18) . ?
C1E1 C1E2 1.378(18) . ?
C1E1 H1E1 0.9500 . ?
C1E2 C1E3 1.365(18) . ?
C1E2 H1E2 0.9500 . ?
C1E5 C1E6 1.3900 . ?
C1E5 C1F0 1.3900 . ?
C1E5 H1E5 0.9500 . ?
C1E6 C1E7 1.3900 . ?
C1E6 H1E6 0.9500 . ?
C1E7 C1E8 1.3900 . ?
C1E7 H1E7 0.9500 . ?
C1E8 C1E9 1.3900 . ?
C1E8 H1E8 0.9500 . ?
C1E9 C1F0 1.3900 . ?
C1E9 H1E9 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 Cu1 O13 169.4(4) . . ?
O1 Cu1 O9 88.6(4) . . ?
O13 Cu1 O9 89.0(3) . . ?
O1 Cu1 O5 90.9(3) . . ?
O13 Cu1 O5 89.6(4) . . ?
O9 Cu1 O5 169.1(4) . . ?
O1 Cu1 O25 97.5(4) . . ?
O13 Cu1 O25 93.1(4) . . ?
O9 Cu1 O25 99.9(5) . . ?
O5 Cu1 O25 91.0(5) . . ?
O1 Cu1 Cu2 84.5(3) . . ?
O13 Cu1 Cu2 85.1(3) . . ?
O9 Cu1 Cu2 86.9(3) . . ?
O5 Cu1 Cu2 82.2(3) . . ?
O25 Cu1 Cu2 173.0(4) . . ?
O14 Cu2 O2 170.2(4) . . ?
O14 Cu2 O6 88.9(4) . . ?
O2 Cu2 O6 90.6(4) . . ?
O14 Cu2 O10 90.1(4) . . ?
O2 Cu2 O10 88.5(4) . . ?
O6 Cu2 O10 169.1(4) . . ?
O14 Cu2 O26 92.8(4) . . ?
O2 Cu2 O26 96.9(4) . . ?
O6 Cu2 O26 101.3(4) . . ?
O10 Cu2 O26 89.6(4) . . ?
O14 Cu2 Cu1 84.5(3) . . ?
O2 Cu2 Cu1 85.7(3) . . ?
O6 Cu2 Cu1 86.8(3) . . ?
O10 Cu2 Cu1 82.2(3) . . ?
O26 Cu2 Cu1 171.4(3) . . ?
O17 Cu3 O21 172.4(3) . . ?
O17 Cu3 O3 90.5(4) . . ?
O21 Cu3 O3 90.0(4) . . ?
O17 Cu3 O15 88.1(4) . 3_666 ?
O21 Cu3 O15 90.0(4) . 3_666 ?
O3 Cu3 O15 169.4(3) . 3_666 ?
O17 Cu3 O27 96.5(3) . . ?
O21 Cu3 O27 91.1(3) . . ?
O3 Cu3 O27 92.5(3) . . ?
O15 Cu3 O27 98.1(3) 3_666 . ?
O17 Cu3 Cu4 87.5(2) . . ?
O21 Cu3 Cu4 85.0(2) . . ?
O3 Cu3 Cu4 83.8(2) . . ?
O15 Cu3 Cu4 85.6(2) 3_666 . ?
O27 Cu3 Cu4 174.6(3) . . ?
O16 Cu4 O22 88.5(4) 3_666 . ?
O16 Cu4 O4 171.6(4) 3_666 . ?
O22 Cu4 O4 90.1(4) . . ?
O16 Cu4 O18 88.3(4) 3_666 . ?
O22 Cu4 O18 167.7(3) . . ?
O4 Cu4 O18 91.5(4) . . ?
O16 Cu4 O28 90.9(4) 3_666 . ?
O22 Cu4 O28 99.1(4) . . ?
O4 Cu4 O28 97.5(3) . . ?
O18 Cu4 O28 92.8(4) . . ?
O16 Cu4 Cu3 85.0(3) 3_666 . ?
O22 Cu4 Cu3 85.3(2) . . ?
O4 Cu4 Cu3 86.7(2) . . ?
O18 Cu4 Cu3 82.6(2) . . ?
O28 Cu4 Cu3 173.9(3) . . ?
O11 Cu5 O23 90.0(4) 3_666 3_666 ?
O11 Cu5 O19 88.8(4) 3_666 . ?
O23 Cu5 O19 171.9(4) 3_666 . ?
O11 Cu5 O7 166.8(4) 3_666 . ?
O23 Cu5 O7 89.8(4) 3_666 . ?
O19 Cu5 O7 89.5(4) . . ?
O11 Cu5 O29 95.2(4) 3_666 . ?
O23 Cu5 O29 93.6(4) 3_666 . ?
O19 Cu5 O29 94.5(4) . . ?
O7 Cu5 O29 98.0(4) . . ?
O11 Cu5 Cu6 83.8(3) 3_666 3_666 ?
O23 Cu5 Cu6 86.7(3) 3_666 3_666 ?
O19 Cu5 Cu6 85.2(3) . 3_666 ?
O7 Cu5 Cu6 83.0(3) . 3_666 ?
O29 Cu5 Cu6 179.0(3) . 3_666 ?
O12 Cu6 O8 170.4(4) . 3_666 ?
O12 Cu6 O20 88.2(4) . 3_666 ?
O8 Cu6 O20 90.9(5) 3_666 3_666 ?
O12 Cu6 O24 89.9(4) . . ?
O8 Cu6 O24 88.8(5) 3_666 . ?
O20 Cu6 O24 166.8(4) 3_666 . ?
O12 Cu6 O30 93.7(4) . . ?
O8 Cu6 O30 95.8(4) 3_666 . ?
O20 Cu6 O30 100.1(4) 3_666 . ?
O24 Cu6 O30 93.1(4) . . ?
O12 Cu6 Cu5 85.1(3) . 3_666 ?
O8 Cu6 Cu5 85.3(3) 3_666 3_666 ?
O20 Cu6 Cu5 83.9(3) 3_666 3_666 ?
O24 Cu6 Cu5 83.0(3) . 3_666 ?
O30 Cu6 Cu5 175.9(3) . 3_666 ?
C1 O1 Cu1 120.4(8) . . ?
C1 O2 Cu2 118.9(8) . . ?
C14 O3 Cu3 123.0(8) . . ?
C14 O4 Cu4 118.6(7) . . ?
C21 O5 Cu1 123.8(10) . . ?
C21 O6 Cu2 118.5(9) . . ?
C34 O7 Cu5 121.1(10) . . ?
C34 O8 Cu6 117.7(10) . 3_666 ?
C41 O9 Cu1 117.3(8) . . ?
C41 O10 Cu2 124.6(10) . . ?
C54 O11 Cu5 123.7(9) . 3_666 ?
C54 O12 Cu6 122.1(10) . . ?
C61 O13 Cu1 117.8(7) . . ?
C61 O14 Cu2 120.8(8) . . ?
C74 O15 Cu3 117.8(8) . 3_666 ?
C74 O16 Cu4 120.9(9) . 3_666 ?
C81 O17 Cu3 116.3(8) . . ?
C81 O18 Cu4 122.3(9) . . ?
C94 O19 Cu5 119.3(9) . . ?
C94 O20 Cu6 121.8(9) . 3_666 ?
C1A1 O21 Cu3 121.6(8) . . ?
C1D1 O21 Cu3 118.8(11) . . ?
C1D1 O22 Cu4 118.7(10) . . ?
C1A1 O22 Cu4 119.5(8) . . ?
C1B4 O23 Cu5 116.5(10) . 3_666 ?
C1B4 O24 Cu6 119.3(10) . . ?
C1E4 O24 Cu6 124.6(12) . . ?
C20 N1 C13 125.7(9) . . ?
C20 N1 C7 128.6(9) . . ?
C13 N1 C7 104.8(9) . . ?
O1 C1 O2 130.4(11) . . ?
O1 C1 C4 117.8(10) . . ?
O2 C1 C4 111.6(10) . . ?
C7 C2 C8 107.7(9) . . ?
C7 C2 C3 118.7(10) . . ?
C8 C2 C3 133.6(11) . . ?
C4 C3 C2 117.4(10) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C5 C4 C3 122.6(10) . . ?
C5 C4 C1 120.9(10) . . ?
C3 C4 C1 116.5(10) . . ?
C4 C5 C6 120.9(11) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 116.0(11) . . ?
C7 C6 H6 122.0 . . ?
C5 C6 H6 122.0 . . ?
C2 C7 C6 124.5(10) . . ?
C2 C7 N1 110.1(10) . . ?
C6 C7 N1 125.5(10) . . ?
C9 C8 C13 119.8(10) . . ?
C9 C8 C2 133.1(11) . . ?
C13 C8 C2 106.8(10) . . ?
C10 C9 C8 119.6(11) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 119.7(11) . . ?
C9 C10 C14 118.6(10) . . ?
C11 C10 C14 121.7(10) . . ?
C10 C11 C12 121.3(11) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 118.6(11) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C8 120.9(11) . . ?
C12 C13 N1 128.6(10) . . ?
C8 C13 N1 110.5(10) . . ?
O3 C14 O4 127.5(11) . . ?
O3 C14 C10 117.7(11) . . ?
O4 C14 C10 114.7(11) . . ?
C16 C15 C20 120.0 . . ?
C16 C15 H15 120.0 . . ?
C20 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 N1 119.3(8) . . ?
C15 C20 N1 120.7(8) . . ?
C27 N2 C33 110.5(15) . . ?
C27 N2 C40A 111.7(19) . . ?
C33 N2 C40A 137.8(19) . . ?
C27 N2 C40B 131.8(18) . . ?
C33 N2 C40B 116.2(18) . . ?
O5 C21 O6 128.5(15) . . ?
O5 C21 C24 117.6(13) . . ?
O6 C21 C24 113.8(13) . . ?
C28 C22 C23 135.0(14) . . ?
C28 C22 C27 106.8(15) . . ?
C23 C22 C27 118.2(16) . . ?
C24 C23 C22 119.6(13) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 119.0(15) . . ?
C23 C24 C21 119.5(12) . . ?
C25 C24 C21 121.5(14) . . ?
C26 C25 C24 122.2(16) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C27 119.2(16) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 N2 130.7(16) . . ?
C26 C27 C22 121.7(17) . . ?
N2 C27 C22 107.4(16) . . ?
C29 C28 C22 134.5(15) . . ?
C29 C28 C33 116.3(16) . . ?
C22 C28 C33 109.2(15) . . ?
C28 C29 C30 120.2(14) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 117.6(16) . . ?
C31 C30 C34 124.1(15) . . ?
C29 C30 C34 117.8(13) . . ?
C30 C31 C32 124.8(17) . . ?
C30 C31 H31 117.6 . . ?
C32 C31 H31 117.6 . . ?
C33 C32 C31 116.0(17) . . ?
C33 C32 H32 122.0 . . ?
C31 C32 H32 122.0 . . ?
C32 C33 N2 129.0(18) . . ?
C32 C33 C28 124.8(19) . . ?
N2 C33 C28 105.8(17) . . ?
O7 C34 O8 132.9(16) . . ?
O7 C34 C30 116.9(14) . . ?
O8 C34 C30 110.1(14) . . ?
C36A C35A C40A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C40A C35A H35A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C39A C40A C35A 120.0 . . ?
C39A C40A N2 130(2) . . ?
C35A C40A N2 110(2) . . ?
C36B C35B C40B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C40B C35B H35B 120.0 . . ?
C37B C36B C35B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C36B C37B C38B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C37B C38B C39B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C40B C39B C38B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C39B C40B C35B 120.0 . . ?
C39B C40B N2 115(2) . . ?
C35B C40B N2 123.7(19) . . ?
C53 N3 C47 106.4(14) . . ?
C53 N3 C60 127.1(17) . . ?
C47 N3 C60 126.0(16) . . ?
O10 C41 O9 128.8(15) . . ?
O10 C41 C44 116.1(14) . . ?
O9 C41 C44 115.0(13) . . ?
C47 C42 C43 120.1(14) . . ?
C47 C42 C48 105.3(14) . . ?
C43 C42 C48 134.6(14) . . ?
C44 C43 C42 120.0(14) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 116.3(14) . . ?
C45 C44 C41 121.5(13) . . ?
C43 C44 C41 122.2(14) . . ?
C46 C45 C44 126.6(16) . . ?
C46 C45 H45 116.7 . . ?
C44 C45 H45 116.7 . . ?
C45 C46 C47 116.6(16) . . ?
C45 C46 H46 121.7 . . ?
C47 C46 H46 121.7 . . ?
C42 C47 N3 110.1(15) . . ?
C42 C47 C46 120.2(16) . . ?
N3 C47 C46 129.7(16) . . ?
C53 C48 C49 122.2(15) . . ?
C53 C48 C42 106.3(14) . . ?
C49 C48 C42 131.2(14) . . ?
C50 C49 C48 119.0(15) . . ?
C50 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
C49 C50 C51 120.4(16) . . ?
C49 C50 C54 119.2(14) . . ?
C51 C50 C54 120.3(14) . . ?
C50 C51 C52 118.9(15) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 H51 120.5 . . ?
C53 C52 C51 120.0(16) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 N3 128.7(17) . . ?
C52 C53 C48 119.3(17) . . ?
N3 C53 C48 111.7(16) . . ?
O11 C54 O12 125.2(15) . . ?
O11 C54 C50 116.6(13) . . ?
O12 C54 C50 118.0(14) . . ?
C56 C55 C60 120.0 . . ?
C56 C55 H55 120.0 . . ?
C60 C55 H55 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 N3 118.4(17) . . ?
C55 C60 N3 120.8(17) . . ?
C73 N4 C80 132.0(11) . . ?
C73 N4 C67 105.6(10) . . ?
C80 N4 C67 122.1(10) . . ?
O14 C61 O13 131.4(11) . . ?
O14 C61 C64 115.5(11) . . ?
O13 C61 C64 113.1(10) . . ?
C67 C62 C63 118.1(10) . . ?
C67 C62 C68 106.6(10) . . ?
C63 C62 C68 135.4(11) . . ?
C64 C63 C62 119.3(11) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C63 C64 C65 120.8(10) . . ?
C63 C64 C61 121.4(10) . . ?
C65 C64 C61 117.8(10) . . ?
C66 C65 C64 121.7(11) . . ?
C66 C65 H65 119.2 . . ?
C64 C65 H65 119.2 . . ?
C65 C66 C67 116.4(11) . . ?
C65 C66 H66 121.8 . . ?
C67 C66 H66 121.8 . . ?
C66 C67 C62 123.6(11) . . ?
C66 C67 N4 126.2(11) . . ?
C62 C67 N4 110.2(10) . . ?
C69 C68 C73 119.9(11) . . ?
C69 C68 C62 132.6(10) . . ?
C73 C68 C62 107.4(10) . . ?
C70 C69 C68 119.7(11) . . ?
C70 C69 H69 120.1 . . ?
C68 C69 H69 120.1 . . ?
C69 C70 C71 117.8(11) . . ?
C69 C70 C74 119.8(11) . . ?
C71 C70 C74 122.2(11) . . ?
C72 C71 C70 122.9(12) . . ?
C72 C71 H71 118.5 . . ?
C70 C71 H71 118.5 . . ?
C73 C72 C71 119.0(12) . . ?
C73 C72 H72 120.5 . . ?
C71 C72 H72 120.5 . . ?
C72 C73 N4 129.2(11) . . ?
C72 C73 C68 120.5(12) . . ?
N4 C73 C68 110.2(10) . . ?
O16 C74 O15 130.5(13) . . ?
O16 C74 C70 115.5(12) . . ?
O15 C74 C70 113.8(11) . . ?
C76 C75 C80 120.0 . . ?
C76 C75 H75 120.0 . . ?
C80 C75 H75 120.0 . . ?
C75 C76 C77 120.0 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C78 C77 C76 120.0 . . ?
C78 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77 C78 C79 120.0 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 H78 120.0 . . ?
C78 C79 C80 120.0 . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C80 C75 120.0 . . ?
C79 C80 N4 117.1(10) . . ?
C75 C80 N4 122.9(10) . . ?
C93 N5 C87 112.0(12) . . ?
C93 N5 C10A 119.1(16) . . ?
C87 N5 C10A 128.0(16) . . ?
C93 N5 C10B 132.1(19) . . ?
C87 N5 C10B 113.8(17) . . ?
O18 C81 O17 131.1(13) . . ?
O18 C81 C84 116.6(12) . . ?
O17 C81 C84 112.1(11) . . ?
C83 C82 C87 120.0(12) . . ?
C83 C82 C88 135.9(12) . . ?
C87 C82 C88 103.9(11) . . ?
C84 C83 C82 120.5(12) . . ?
C84 C83 H83 119.7 . . ?
C82 C83 H83 119.7 . . ?
C83 C84 C85 119.4(12) . . ?
C83 C84 C81 123.6(11) . . ?
C85 C84 C81 116.9(11) . . ?
C86 C85 C84 120.2(12) . . ?
C86 C85 H85 119.9 . . ?
C84 C85 H85 119.9 . . ?
C85 C86 C87 119.3(13) . . ?
C85 C86 H86 120.3 . . ?
C87 C86 H86 120.3 . . ?
N5 C87 C82 109.9(13) . . ?
N5 C87 C86 129.7(13) . . ?
C82 C87 C86 120.3(13) . . ?
C89 C88 C93 120.2(12) . . ?
C89 C88 C82 132.2(12) . . ?
C93 C88 C82 107.5(12) . . ?
C88 C89 C90 118.6(12) . . ?
C88 C89 H89 120.7 . . ?
C90 C89 H89 120.7 . . ?
C91 C90 C89 119.3(13) . . ?
C91 C90 C94 119.5(12) . . ?
C89 C90 C94 121.2(12) . . ?
C92 C91 C90 120.4(13) . . ?
C92 C91 H91 119.8 . . ?
C90 C91 H91 119.8 . . ?
C93 C92 C91 120.3(14) . . ?
C93 C92 H92 119.9 . . ?
C91 C92 H92 119.9 . . ?
N5 C93 C92 132.2(15) . . ?
N5 C93 C88 106.6(13) . . ?
C92 C93 C88 121.2(15) . . ?
O20 C94 O19 129.7(14) . . ?
O20 C94 C90 116.9(12) . . ?
O19 C94 C90 113.3(12) . . ?
C96A C95A C10A 120.0 . . ?
C96A C95A H95A 120.0 . . ?
C10A C95A H95A 120.0 . . ?
C95A C96A C97A 120.0 . . ?
C95A C96A H96A 120.0 . . ?
C97A C96A H96A 120.0 . . ?
C98A C97A C96A 120.0 . . ?
C98A C97A H97A 120.0 . . ?
C96A C97A H97A 120.0 . . ?
C97A C98A C99A 120.0 . . ?
C97A C98A H98A 120.0 . . ?
C99A C98A H98A 120.0 . . ?
C10A C99A C98A 120.0 . . ?
C10A C99A H99A 120.0 . . ?
C98A C99A H99A 120.0 . . ?
C99A C10A C95A 120.0 . . ?
C99A C10A N5 121.8(16) . . ?
C95A C10A N5 118.2(16) . . ?
C96B C95B C10B 120.0 . . ?
C96B C95B H95B 120.0 . . ?
C10B C95B H95B 120.0 . . ?
C95B C96B C97B 120.0 . . ?
C95B C96B H96B 120.0 . . ?
C97B C96B H96B 120.0 . . ?
C98B C97B C96B 120.0 . . ?
C98B C97B H97B 120.0 . . ?
C96B C97B H97B 120.0 . . ?
C97B C98B C99B 120.0 . . ?
C97B C98B H98B 120.0 . . ?
C99B C98B H98B 120.0 . . ?
C10B C99B C98B 120.0 . . ?
C10B C99B H99B 120.0 . . ?
C98B C99B H99B 120.0 . . ?
C99B C10B C95B 120.0 . . ?
C99B C10B N5 113.4(19) . . ?
C95B C10B N5 126(2) . . ?
C1C0 N6A C1B3 124.9(13) . . ?
C1C0 N6A C1A7 125.8(14) . . ?
C1B3 N6A C1A7 104.8(12) . . ?
O21 C1A1 O22 126.4(14) . . ?
O21 C1A1 C1A4 113.4(12) . . ?
O22 C1A1 C1A4 115.1(12) . . ?
C1A7 C1A2 C1A8 107.3(12) . . ?
C1A7 C1A2 C1A3 118.7(13) . . ?
C1A8 C1A2 C1A3 133.2(13) . . ?
C1A4 C1A3 C1A2 118.6(14) . . ?
C1A4 C1A3 H1A3 120.7 . . ?
C1A2 C1A3 H1A3 120.7 . . ?
C1A3 C1A4 C1A5 121.3(13) . . ?
C1A3 C1A4 C1A1 118.9(13) . . ?
C1A5 C1A4 C1A1 119.1(13) . . ?
C1A6 C1A5 C1A4 120.6(15) . . ?
C1A6 C1A5 H1A5 119.7 . . ?
C1A4 C1A5 H1A5 119.7 . . ?
C1A5 C1A6 C1A7 117.8(14) . . ?
C1A5 C1A6 H1A6 121.1 . . ?
C1A7 C1A6 H1A6 121.1 . . ?
C1A2 C1A7 C1A6 122.7(13) . . ?
C1A2 C1A7 N6A 109.6(12) . . ?
C1A6 C1A7 N6A 127.3(14) . . ?
C1B3 C1A8 C1A9 119.1(13) . . ?
C1B3 C1A8 C1A2 107.2(12) . . ?
C1A9 C1A8 C1A2 133.5(13) . . ?
C1B0 C1A9 C1A8 118.0(14) . . ?
C1B0 C1A9 H1A9 121.0 . . ?
C1A8 C1A9 H1A9 121.0 . . ?
C1A9 C1B0 C1B1 119.6(14) . . ?
C1A9 C1B0 C1B4 120.2(13) . . ?
C1B1 C1B0 C1B4 120.1(14) . . ?
C1B2 C1B1 C1B0 122.2(15) . . ?
C1B2 C1B1 H1B1 118.9 . . ?
C1B0 C1B1 H1B1 118.9 . . ?
C1B3 C1B2 C1B1 116.6(15) . . ?
C1B3 C1B2 H1B2 121.7 . . ?
C1B1 C1B2 H1B2 121.7 . . ?
C1B2 C1B3 C1A8 123.2(13) . . ?
C1B2 C1B3 N6A 126.4(14) . . ?
C1A8 C1B3 N6A 110.2(12) . . ?
O23 C1B4 O24 129.6(19) . . ?
O23 C1B4 C1B0 113.3(13) . . ?
O24 C1B4 C1B0 113.7(13) . . ?
C1B6 C1B5 C1C0 120.0 . . ?
C1B6 C1B5 H1B5 120.0 . . ?
C1C0 C1B5 H1B5 120.0 . . ?
C1B5 C1B6 C1B7 120.0 . . ?
C1B5 C1B6 H1B6 120.0 . . ?
C1B7 C1B6 H1B6 120.0 . . ?
C1B8 C1B7 C1B6 120.0 . . ?
C1B8 C1B7 H1B7 120.0 . . ?
C1B6 C1B7 H1B7 120.0 . . ?
C1B7 C1B8 C1B9 120.0 . . ?
C1B7 C1B8 H1B8 120.0 . . ?
C1B9 C1B8 H1B8 120.0 . . ?
C1C0 C1B9 C1B8 120.0 . . ?
C1C0 C1B9 H1B9 120.0 . . ?
C1B8 C1B9 H1B9 120.0 . . ?
C1B9 C1C0 C1B5 120.0 . . ?
C1B9 C1C0 N6A 112.0(13) . . ?
C1B5 C1C0 N6A 127.9(13) . . ?
C1E3 N6B C1F0 128(2) . . ?
C1E3 N6B C1D7 104.5(14) . . ?
C1F0 N6B C1D7 122.6(18) . . ?
O21 C1D1 O22 126(2) . . ?
O21 C1D1 C1D4 109(2) . . ?
O22 C1D1 C1D4 108(2) . . ?
C1D7 C1D2 C1D8 107.5(14) . . ?
C1D7 C1D2 C1D3 117.9(17) . . ?
C1D8 C1D2 C1D3 133.0(18) . . ?
C1D4 C1D3 C1D2 119.0(18) . . ?
C1D4 C1D3 H1D3 120.5 . . ?
C1D2 C1D3 H1D3 120.5 . . ?
C1D3 C1D4 C1D5 120.3(17) . . ?
C1D3 C1D4 C1D1 119.1(18) . . ?
C1D5 C1D4 C1D1 119.6(18) . . ?
C1D6 C1D5 C1D4 122.1(19) . . ?
C1D6 C1D5 H1D5 118.9 . . ?
C1D4 C1D5 H1D5 118.9 . . ?
C1D5 C1D6 C1D7 115.8(18) . . ?
C1D5 C1D6 H1D6 122.1 . . ?
C1D7 C1D6 H1D6 122.1 . . ?
C1D2 C1D7 C1D6 123.3(16) . . ?
C1D2 C1D7 N6B 109.9(14) . . ?
C1D6 C1D7 N6B 126.8(16) . . ?
C1D9 C1D8 C1E3 120.2(16) . . ?
C1D9 C1D8 C1D2 133.3(17) . . ?
C1E3 C1D8 C1D2 106.5(14) . . ?
C1E0 C1D9 C1D8 121.0(18) . . ?
C1E0 C1D9 H1D9 119.5 . . ?
C1D8 C1D9 H1D9 119.5 . . ?
C1D9 C1E0 C1E1 115.1(17) . . ?
C1D9 C1E0 C1E4 121.6(17) . . ?
C1E1 C1E0 C1E4 123.2(18) . . ?
C1E2 C1E1 C1E0 124.3(19) . . ?
C1E2 C1E1 H1E1 117.8 . . ?
C1E0 C1E1 H1E1 117.8 . . ?
C1E3 C1E2 C1E1 118.6(19) . . ?
C1E3 C1E2 H1E2 120.7 . . ?
C1E1 C1E2 H1E2 120.7 . . ?
C1E2 C1E3 N6B 128.8(17) . . ?
C1E2 C1E3 C1D8 119.7(16) . . ?
N6B C1E3 C1D8 111.4(14) . . ?
O23 C1E4 O24 121.4(18) . . ?
O23 C1E4 C1E0 118.4(16) . . ?
O24 C1E4 C1E0 119.1(17) . . ?
C1E6 C1E5 C1F0 120.0 . . ?
C1E6 C1E5 H1E5 120.0 . . ?
C1F0 C1E5 H1E5 120.0 . . ?
C1E5 C1E6 C1E7 120.0 . . ?
C1E5 C1E6 H1E6 120.0 . . ?
C1E7 C1E6 H1E6 120.0 . . ?
C1E6 C1E7 C1E8 120.0 . . ?
C1E6 C1E7 H1E7 120.0 . . ?
C1E8 C1E7 H1E7 120.0 . . ?
C1E9 C1E8 C1E7 120.0 . . ?
C1E9 C1E8 H1E8 120.0 . . ?
C1E7 C1E8 H1E8 120.0 . . ?
C1E8 C1E9 C1F0 120.0 . . ?
C1E8 C1E9 H1E9 120.0 . . ?
C1F0 C1E9 H1E9 120.0 . . ?
C1E9 C1F0 C1E5 120.0 . . ?
C1E9 C1F0 N6B 112.4(17) . . ?
C1E5 C1F0 N6B 127.6(17) . . ?

_refine_diff_density_max         1.930
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.127



####################################################################### 
# 
# 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_eric183_sq
_database_code_depnum_ccdc_archive 'CCDC 1941344'
loop_
_audit_author_name
_audit_author_address
'Glenn Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2019-07-17 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_eric183_sq          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: As seen in similar MOPs, this compound consistently deposits 
as weakly diffraction, multiple crystals. These results represent 
the best of several trials.
;
_vrf_CHEMW03_eric183_sq          
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: In residues 5 and 6 the phenyl groups cannot be located
and have been ignored except in the formula.
;
_vrf_REFNR01_eric183_sq          
;
PROBLEM: Ratio of reflections to parameters is < 8 for a
RESPONSE: See response THETM01.
;
_vrf_PLAT029_eric183_sq          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.955 Why?  
RESPONSE: See response THETM01.
;
_vrf_PLAT088_eric183_sq          
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.27 Note  
RESPONSE: See response THETM01.
;
_vrf_PLAT342_eric183_sq          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04091 Ang.  
RESPONSE: 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            'C312 H180 Mo12 N12 O48'
_chemical_formula_weight         6015.95

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'
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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   19.686(3)
_cell_length_b                   27.191(3)
_cell_length_c                   39.897(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.427(3)
_cell_angle_gamma                90
_cell_volume                     21318(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6300
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      34.27

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.937
_exptl_crystal_F_000             6048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    3.190
_shelx_estimated_absorpt_T_min   0.754
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5766
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   'APEX3 (Bruker, 2007)'
_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            55740
_diffrn_reflns_av_unetI/netI     0.1613
_diffrn_reflns_av_R_equivalents  0.1777
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.967
_diffrn_reflns_theta_max         35.942
_diffrn_reflns_theta_full        35.942
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             9413
_reflns_number_gt                4978
_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)+(0.1494P)²+884.3677P] 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         9413
_refine_ls_number_parameters     1501
_refine_ls_number_restraints     4026
_refine_ls_R_factor_all          0.1969
_refine_ls_R_factor_gt           0.1175
_refine_ls_wR_factor_ref         0.3528
_refine_ls_wR_factor_gt          0.2800
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.812
_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 0.21874(18) 0.12130(12) 0.40170(10) 0.0878(14) Uani 1 1 d . . . . .
Mo2 Mo 0.14051(18) 0.15744(13) 0.37306(10) 0.0930(15) Uani 1 1 d . . . . .
Mo3 Mo 0.74431(17) 0.19199(12) 0.45234(10) 0.0845(14) Uani 1 1 d . . . . .
Mo4 Mo 0.81241(18) 0.24558(13) 0.43709(10) 0.0939(15) Uani 1 1 d . . . . .
Mo5 Mo 0.42151(18) 0.15347(12) 0.64759(10) 0.0855(14) Uani 1 1 d . . . . .
Mo6 Mo 0.39913(18) 0.19429(12) 0.69084(10) 0.0902(14) Uani 1 1 d . . . . .
O1_1 O 0.2946(10) 0.1692(7) 0.3858(6) 0.073(5) Uani 1 1 d D U . . .
O2_1 O 0.2123(10) 0.2068(7) 0.3556(6) 0.077(5) Uani 1 1 d D U . . .
O3_1 O 0.6625(10) 0.2265(7) 0.4226(6) 0.075(5) Uani 1 1 d D U . . .
O4_1 O 0.7369(10) 0.2823(7) 0.4076(6) 0.076(5) Uani 1 1 d D U . . .
N1_1 N 0.4567(12) 0.3501(8) 0.3309(7) 0.097(5) Uani 1 1 d D U . . .
C1_1 C 0.2740(14) 0.1983(11) 0.3644(9) 0.080(5) Uani 1 1 d D U . . .
C2_1 C 0.4347(13) 0.2755(11) 0.3563(9) 0.091(5) Uani 1 1 d D U . . .
C3_1 C 0.3884(13) 0.2383(10) 0.3648(9) 0.090(5) Uani 1 1 d D U . . .
H3_1 H 0.405392 0.211363 0.377977 0.108 Uiso 1 1 calc R U . . .
C4_1 C 0.3204(13) 0.2391(11) 0.3551(9) 0.090(5) Uani 1 1 d D U . . .
C5_1 C 0.2998(14) 0.2763(11) 0.3333(9) 0.096(6) Uani 1 1 d D U . . .
H5_1 H 0.254486 0.274776 0.323808 0.115 Uiso 1 1 calc R U . . .
C6_1 C 0.3400(13) 0.3162(11) 0.3239(9) 0.097(6) Uani 1 1 d D U . . .
H6_1 H 0.321984 0.343112 0.311023 0.117 Uiso 1 1 calc R U . . .
C7_1 C 0.4096(14) 0.3129(11) 0.3352(9) 0.095(5) Uani 1 1 d D U . . .
C8_1 C 0.5041(13) 0.2879(10) 0.3645(9) 0.091(5) Uani 1 1 d D U . . .
C9_1 C 0.5576(13) 0.2653(10) 0.3841(8) 0.089(5) Uani 1 1 d D U . . .
H9_1 H 0.549643 0.235474 0.395654 0.106 Uiso 1 1 calc R U . . .
C10_1 C 0.6213(13) 0.2865(11) 0.3865(9) 0.086(5) Uani 1 1 d D U . . .
C11_1 C 0.6309(14) 0.3313(10) 0.3707(8) 0.089(6) Uani 1 1 d D U . . .
H11_1 H 0.674974 0.345520 0.373265 0.107 Uiso 1 1 calc R U . . .
C12_1 C 0.5818(13) 0.3570(10) 0.3514(9) 0.091(5) Uani 1 1 d D U . . .
H12_1 H 0.589963 0.387730 0.341125 0.109 Uiso 1 1 calc R U . . .
C13_1 C 0.5185(14) 0.3327(10) 0.3488(9) 0.092(5) Uani 1 1 d D U . . .
C14_1 C 0.6814(13) 0.2644(11) 0.4061(9) 0.080(5) Uani 1 1 d D U . . .
C15_1 C 0.4125(12) 0.3997(7) 0.2834(6) 0.107(6) Uani 1 1 d DG U . . .
H15_1 H 0.398410 0.370533 0.271906 0.129 Uiso 1 1 calc R U . . .
C16_1 C 0.4001(12) 0.4453(9) 0.2686(5) 0.112(6) Uani 1 1 d DG U . . .
H16_1 H 0.377599 0.447335 0.246898 0.134 Uiso 1 1 calc R U . . .
C17_1 C 0.4206(13) 0.4880(6) 0.2855(6) 0.117(6) Uani 1 1 d DG U . . .
C18_1 C 0.4535(13) 0.4851(7) 0.3172(6) 0.113(6) Uani 1 1 d DG U . . .
H18_1 H 0.467593 0.514244 0.328771 0.136 Uiso 1 1 calc R U . . .
C19_1 C 0.4659(12) 0.4395(9) 0.3321(5) 0.108(6) Uani 1 1 d DG U . . .
H19_1 H 0.488403 0.437443 0.353779 0.130 Uiso 1 1 calc R U . . .
C20_1 C 0.4454(12) 0.3968(6) 0.3152(6) 0.103(5) Uani 1 1 d DG U . . .
C21_1 C 0.3409(13) 0.5451(9) 0.2563(7) 0.125(7) Uani 1 1 d DG U . . .
H21_1 H 0.307485 0.519851 0.256027 0.150 Uiso 1 1 calc R U . . .
C22_1 C 0.3253(12) 0.5904(11) 0.2418(7) 0.127(7) Uani 1 1 d DG U . . .
H22_1 H 0.281195 0.596243 0.231553 0.152 Uiso 1 1 calc R U . . .
C23_1 C 0.3742(17) 0.6273(7) 0.2421(7) 0.128(8) Uani 1 1 d DG U . . .
H23_1 H 0.363566 0.658337 0.232209 0.153 Uiso 1 1 calc R U . . .
C24_1 C 0.4388(14) 0.6188(8) 0.2571(7) 0.125(7) Uani 1 1 d DG U . . .
H24_1 H 0.472227 0.644038 0.257338 0.150 Uiso 1 1 calc R U . . .
C25_1 C 0.4544(11) 0.5735(10) 0.2716(6) 0.123(7) Uani 1 1 d DG U . . .
H25_1 H 0.498519 0.567646 0.281812 0.148 Uiso 1 1 calc R U . . .
C26_1 C 0.4055(15) 0.5366(7) 0.2712(6) 0.121(6) Uani 1 1 d DG U . . .
O1_2 O 0.8226(10) 0.1541(7) 0.4825(6) 0.066(5) Uani 1 1 d D U . . .
O2_2 O 0.8961(10) 0.2119(7) 0.4659(6) 0.070(5) Uani 1 1 d D U . . .
O3_2 O 0.8522(9) -0.0728(7) 0.5799(5) 0.065(5) Uani 1 1 d D U . . .
O4_2 O 0.9350(9) -0.1114(8) 0.6093(6) 0.071(6) Uani 1 1 d D U . . .
N1_2 N 1.0985(10) 0.0563(9) 0.5327(7) 0.095(5) Uani 1 1 d D U . . .
C1_2 C 0.8773(13) 0.1722(11) 0.4782(9) 0.074(5) Uani 1 1 d D U . . .
C2_2 C 0.9832(13) 0.0711(11) 0.5230(9) 0.086(5) Uani 1 1 d D U . . .
C3_2 C 0.9299(13) 0.1006(10) 0.5088(9) 0.083(5) Uani 1 1 d D U . . .
H3_2 H 0.884751 0.088989 0.510427 0.100 Uiso 1 1 calc R U . . .
C4_2 C 0.9382(12) 0.1447(10) 0.4930(9) 0.081(5) Uani 1 1 d D U . . .
C5_2 C 1.0046(13) 0.1594(10) 0.4905(9) 0.085(5) Uani 1 1 d D U . . .
H5_2 H 1.012041 0.190148 0.480051 0.102 Uiso 1 1 calc R U . . .
C6_2 C 1.0622(13) 0.1325(10) 0.5022(9) 0.090(5) Uani 1 1 d D U . . .
H6_2 H 1.107115 0.144267 0.500067 0.108 Uiso 1 1 calc R U . . .
C7_2 C 1.0489(13) 0.0866(11) 0.5174(9) 0.090(5) Uani 1 1 d D U . . .
C8_2 C 0.9903(13) 0.0277(11) 0.5426(9) 0.087(5) Uani 1 1 d D U . . .
C9_2 C 0.9423(13) -0.0062(10) 0.5540(9) 0.087(5) Uani 1 1 d D U . . .
H9_2 H 0.895046 -0.000855 0.549107 0.104 Uiso 1 1 calc R U . . .
C10_2 C 0.9640(13) -0.0469(11) 0.5720(9) 0.085(5) Uani 1 1 d D U . . .
C11_2 C 1.0336(13) -0.0533(11) 0.5783(9) 0.090(6) Uani 1 1 d D U . . .
H11_2 H 1.047719 -0.080515 0.591994 0.108 Uiso 1 1 calc R U . . .
C12_2 C 1.0844(13) -0.0237(11) 0.5666(9) 0.093(6) Uani 1 1 d D U . . .
H12_2 H 1.131523 -0.030706 0.570510 0.111 Uiso 1 1 calc R U . . .
C13_2 C 1.0600(13) 0.0177(11) 0.5481(9) 0.090(5) Uani 1 1 d D U . . .
C14_2 C 0.9158(13) -0.0813(11) 0.5884(8) 0.073(5) Uani 1 1 d D U . . .
C15_2 C 1.1974(11) 0.0654(9) 0.5715(6) 0.109(6) Uani 1 1 d DG U . . .
H15_2 H 1.169562 0.056987 0.589279 0.130 Uiso 1 1 calc R U . . .
C16_2 C 1.2655(12) 0.0770(9) 0.5783(5) 0.113(6) Uani 1 1 d DG U . . .
H16_2 H 1.284353 0.076521 0.600797 0.135 Uiso 1 1 calc R U . . .
C17_2 C 1.3062(8) 0.0892(9) 0.5522(7) 0.119(6) Uani 1 1 d DG U . . .
C18_2 C 1.2787(11) 0.0898(9) 0.5193(6) 0.116(6) Uani 1 1 d DG U . . .
H18_2 H 1.306467 0.098210 0.501537 0.140 Uiso 1 1 calc R U . . .
C19_2 C 1.2105(11) 0.0782(9) 0.5125(5) 0.111(6) Uani 1 1 d DG U . . .
H19_2 H 1.191676 0.078675 0.490018 0.133 Uiso 1 1 calc R U . . .
C20_2 C 1.1698(8) 0.0660(9) 0.5386(6) 0.104(5) Uani 1 1 d DG U . . .
C21_2 C 1.4159(14) 0.0743(9) 0.5833(7) 0.135(7) Uani 1 1 d DG U . . .
H21_2 H 1.395304 0.048194 0.594874 0.162 Uiso 1 1 calc R U . . .
C22_2 C 1.4844(13) 0.0851(11) 0.5901(7) 0.138(8) Uani 1 1 d DG U . . .
H22_2 H 1.510584 0.066332 0.606232 0.165 Uiso 1 1 calc R U . . .
C23_2 C 1.5145(9) 0.1232(12) 0.5731(8) 0.138(8) Uani 1 1 d DG U . . .
H23_2 H 1.561268 0.130579 0.577736 0.166 Uiso 1 1 calc R U . . .
C24_2 C 1.4761(14) 0.1506(10) 0.5494(7) 0.136(8) Uani 1 1 d DG U . . .
H24_2 H 1.496673 0.176688 0.537880 0.163 Uiso 1 1 calc R U . . .
C25_2 C 1.4076(13) 0.1398(10) 0.5427(7) 0.133(7) Uani 1 1 d DG U . . .
H25_2 H 1.381394 0.158551 0.526521 0.160 Uiso 1 1 calc R U . . .
C26_2 C 1.3775(9) 0.1017(11) 0.5596(7) 0.130(6) Uani 1 1 d DG U . . .
O1_3 O 0.7638(10) 0.1442(7) 0.4107(6) 0.069(5) Uani 1 1 d D U . . .
O2_3 O 0.8378(10) 0.2025(7) 0.3948(6) 0.073(5) Uani 1 1 d D U . . .
O3_3 O 0.6466(10) -0.0969(7) 0.3398(5) 0.066(5) Uani 1 1 d D U . . .
O4_3 O 0.6703(11) -0.1408(7) 0.2946(5) 0.070(6) Uani 1 1 d D U . . .
N1_3 N 0.8711(14) 0.0425(9) 0.2833(6) 0.110(5) Uani 1 1 d D U . . .
C1_3 C 0.8084(16) 0.1609(10) 0.3944(8) 0.078(5) Uani 1 1 d D U . . .
C2_3 C 0.8117(16) 0.0563(10) 0.3308(8) 0.092(5) Uani 1 1 d D U . . .
C3_3 C 0.7968(15) 0.0862(10) 0.3584(7) 0.086(5) Uani 1 1 d D U . . .
H3_3 H 0.764279 0.074778 0.373174 0.104 Uiso 1 1 calc R U . . .
C4_3 C 0.8270(16) 0.1308(10) 0.3648(8) 0.084(5) Uani 1 1 d D U . . .
C5_3 C 0.8754(16) 0.1450(10) 0.3433(8) 0.092(6) Uani 1 1 d D U . . .
H5_3 H 0.891732 0.177799 0.345104 0.110 Uiso 1 1 calc R U . . .
C6_3 C 0.9028(15) 0.1147(10) 0.3188(8) 0.096(6) Uani 1 1 d D U . . .
H6_3 H 0.943689 0.122284 0.308326 0.115 Uiso 1 1 calc R U . . .
C7_3 C 0.8637(17) 0.0721(11) 0.3111(8) 0.100(5) Uani 1 1 d D U . . .
C8_3 C 0.7932(17) 0.0088(10) 0.3182(8) 0.095(5) Uani 1 1 d D U . . .
C9_3 C 0.7441(15) -0.0261(10) 0.3269(7) 0.090(5) Uani 1 1 d D U . . .
H9_3 H 0.720696 -0.022005 0.346891 0.108 Uiso 1 1 calc R U . . .
C10_3 C 0.7300(16) -0.0663(10) 0.3064(8) 0.087(5) Uani 1 1 d D U . . .
C11_3 C 0.7647(16) -0.0706(10) 0.2773(8) 0.092(6) Uani 1 1 d D U . . .
H11_3 H 0.753609 -0.098058 0.263346 0.111 Uiso 1 1 calc R U . . .
C12_3 C 0.8138(16) -0.0389(10) 0.2667(8) 0.098(6) Uani 1 1 d D U . . .
H12_3 H 0.839925 -0.045064 0.247849 0.117 Uiso 1 1 calc R U . . .
C13_3 C 0.8211(17) 0.0037(11) 0.2868(8) 0.101(5) Uani 1 1 d D U . . .
C14_3 C 0.6792(16) -0.1057(11) 0.3132(8) 0.075(5) Uani 1 1 d D U . . .
C15_3 C 0.9552(14) 0.0096(8) 0.2472(6) 0.131(6) Uani 1 1 d DG U . . .
H15_3 H 0.952453 -0.021071 0.258368 0.158 Uiso 1 1 calc R U . . .
C16_3 C 1.0014(12) 0.0160(9) 0.2225(7) 0.138(7) Uani 1 1 d DG U . . .
H16_3 H 1.030209 -0.010315 0.216849 0.165 Uiso 1 1 calc R U . . .
C17_3 C 1.0053(12) 0.0610(11) 0.2062(6) 0.144(6) Uani 1 1 d DG U . . .
C18_3 C 0.9631(14) 0.0995(8) 0.2144(6) 0.139(7) Uani 1 1 d DG U . . .
H18_3 H 0.965827 0.130251 0.203260 0.167 Uiso 1 1 calc R U . . .
C19_3 C 0.9169(12) 0.0931(8) 0.2391(7) 0.133(6) Uani 1 1 d DG U . . .
H19_3 H 0.888071 0.119496 0.244779 0.159 Uiso 1 1 calc R U . . .
C20_3 C 0.9130(12) 0.0482(9) 0.2555(6) 0.125(6) Uani 1 1 d DG U . . .
C21_3 C 1.0648(14) 0.0387(10) 0.1562(8) 0.158(8) Uani 1 1 d DG U . . .
H21_3 H 1.030647 0.014623 0.151337 0.189 Uiso 1 1 calc R U . . .
C22_3 C 1.1200(17) 0.0424(11) 0.1362(6) 0.160(8) Uani 1 1 d DG U . . .
H22_3 H 1.123542 0.020924 0.117634 0.192 Uiso 1 1 calc R U . . .
C23_3 C 1.1699(13) 0.0777(13) 0.1433(8) 0.162(8) Uani 1 1 d DG U . . .
H23_3 H 1.207605 0.080245 0.129662 0.194 Uiso 1 1 calc R U . . .
C24_3 C 1.1646(13) 0.1092(11) 0.1705(9) 0.160(8) Uani 1 1 d DG U . . .
H24_3 H 1.198771 0.133266 0.175393 0.192 Uiso 1 1 calc R U . . .
C25_3 C 1.1095(16) 0.1054(10) 0.1905(7) 0.158(8) Uani 1 1 d DG U . . .
H25_3 H 1.105877 0.126966 0.209096 0.189 Uiso 1 1 calc R U . . .
C26_3 C 1.0595(12) 0.0702(11) 0.1834(7) 0.153(7) Uani 1 1 d DG U . . .
O1_4 O 0.7191(11) 0.2336(7) 0.4954(6) 0.088(5) Uani 1 1 d D U . . .
O2_4 O 0.7944(11) 0.2915(7) 0.4803(6) 0.091(5) Uani 1 1 d D U . . .
O3_4 O 0.4914(11) 0.2072(8) 0.6332(5) 0.082(5) Uani 1 1 d D U . . .
O4_4 O 0.4699(11) 0.2502(8) 0.6783(6) 0.085(5) Uani 1 1 d D U . . .
N1_4 N 0.6995(14) 0.3817(9) 0.6154(7) 0.130(5) Uani 1 1 d D U . . .
C1_4 C 0.7511(18) 0.2714(11) 0.4980(8) 0.098(5) Uani 1 1 d D U . . .
C2_4 C 0.6750(19) 0.3176(12) 0.5782(8) 0.118(5) Uani 1 1 d D U . . .
C3_4 C 0.6908(18) 0.2891(11) 0.5498(8) 0.114(6) Uani 1 1 d D U . . .
H3_4 H 0.668716 0.258301 0.546317 0.137 Uiso 1 1 calc R U . . .
C4_4 C 0.7363(19) 0.3040(12) 0.5272(8) 0.111(5) Uani 1 1 d D U . . .
C5_4 C 0.7725(18) 0.3459(12) 0.5357(8) 0.119(6) Uani 1 1 d D U . . .
H5_4 H 0.807124 0.355150 0.521329 0.143 Uiso 1 1 calc R U . . .
C6_4 C 0.7630(18) 0.3765(12) 0.5637(8) 0.122(6) Uani 1 1 d D U . . .
H6_4 H 0.786563 0.406663 0.567255 0.147 Uiso 1 1 calc R U . . .
C7_4 C 0.7155(19) 0.3583(12) 0.5859(9) 0.124(5) Uani 1 1 d D U . . .
C8_4 C 0.6341(19) 0.3117(12) 0.6060(8) 0.116(5) Uani 1 1 d D U . . .
C9_4 C 0.5860(17) 0.2755(11) 0.6138(8) 0.109(6) Uani 1 1 d D U . . .
H9_4 H 0.578281 0.247726 0.599631 0.131 Uiso 1 1 calc R U . . .
C10_4 C 0.5505(18) 0.2812(11) 0.6423(8) 0.105(5) Uani 1 1 d D U . . .
C11_4 C 0.5658(18) 0.3219(11) 0.6624(8) 0.114(6) Uani 1 1 d D U . . .
H11_4 H 0.539277 0.325752 0.681348 0.137 Uiso 1 1 calc R U . . .
C12_4 C 0.6147(18) 0.3577(12) 0.6583(8) 0.120(6) Uani 1 1 d D U . . .
H12_4 H 0.626071 0.382835 0.674146 0.144 Uiso 1 1 calc R U . . .
C13_4 C 0.6453(19) 0.3519(12) 0.6275(9) 0.120(5) Uani 1 1 d D U . . .
C14_4 C 0.4999(18) 0.2443(11) 0.6536(8) 0.091(5) Uani 1 1 d D U . . .
C15_4 C 0.6901(11) 0.4659(10) 0.6348(8) 0.155(7) Uani 1 1 d DG U . . .
H15_4 H 0.643097 0.465330 0.627841 0.186 Uiso 1 1 calc R U . . .
C16_4 C 0.7193(14) 0.5087(8) 0.6482(8) 0.163(7) Uani 1 1 d DG U . . .
H16_4 H 0.692277 0.537300 0.650442 0.195 Uiso 1 1 calc R U . . .
C17_4 C 0.7881(15) 0.5096(8) 0.6584(8) 0.170(7) Uani 1 1 d DG U . . .
C18_4 C 0.8276(11) 0.4677(10) 0.6551(8) 0.164(7) Uani 1 1 d DG U . . .
H18_4 H 0.874648 0.468277 0.662045 0.197 Uiso 1 1 calc R U . . .
C19_4 C 0.7984(13) 0.4249(8) 0.6417(8) 0.157(7) Uani 1 1 d DG U . . .
H19_4 H 0.825469 0.396307 0.639444 0.188 Uiso 1 1 calc R U . . .
C20_4 C 0.7297(14) 0.4241(8) 0.6315(7) 0.147(6) Uani 1 1 d DG U . . .
C21_4 C 0.7791(13) 0.5886(12) 0.6872(9) 0.192(8) Uani 1 1 d DG U . . .
H21_4 H 0.732677 0.581194 0.690151 0.230 Uiso 1 1 calc R U . . .
C22_4 C 0.8068(18) 0.6327(10) 0.6993(9) 0.197(9) Uani 1 1 d DG U . . .
H22_4 H 0.779247 0.655411 0.710377 0.236 Uiso 1 1 calc R U . . .
C23_4 C 0.8747(19) 0.6435(9) 0.6950(9) 0.198(9) Uani 1 1 d DG U . . .
H23_4 H 0.893653 0.673584 0.703197 0.238 Uiso 1 1 calc R U . . .
C24_4 C 0.9150(14) 0.6102(12) 0.6787(10) 0.197(9) Uani 1 1 d DG U . . .
H24_4 H 0.961490 0.617542 0.675791 0.237 Uiso 1 1 calc R U . . .
C25_4 C 0.8874(15) 0.5661(11) 0.6667(9) 0.191(8) Uani 1 1 d DG U . . .
H25_4 H 0.914921 0.543326 0.655564 0.229 Uiso 1 1 calc R U . . .
C26_4 C 0.8194(16) 0.5553(9) 0.6710(9) 0.185(8) Uani 1 1 d DG U . . .
O1_5 O 0.2380(11) 0.0730(7) 0.3627(6) 0.081(5) Uani 1 1 d D U . . .
O2_5 O 0.1538(10) 0.1093(7) 0.3320(6) 0.077(5) Uani 1 1 d D U . . .
O3_5 O 0.5014(10) -0.1155(7) 0.3247(5) 0.072(6) Uani 1 1 d D U . . .
O4_5 O 0.5224(11) -0.1594(7) 0.2806(5) 0.073(6) Uani 1 1 d D U . . .
N1_5 N 0.2514(13) -0.0451(11) 0.2279(6) 0.124(5) Uani 1 1 d D U . . .
C1_5 C 0.1976(16) 0.0767(12) 0.3391(7) 0.084(5) Uani 1 1 d D U . . .
C2_5 C 0.2780(16) -0.0170(13) 0.2819(8) 0.106(5) Uani 1 1 d D U . . .
C3_5 C 0.2641(15) 0.0142(11) 0.3092(7) 0.099(6) Uani 1 1 d D U . . .
H3_5 H 0.294830 0.013846 0.328445 0.119 Uiso 1 1 calc R U . . .
C4_5 C 0.2090(16) 0.0447(12) 0.3092(7) 0.097(5) Uani 1 1 d D U . . .
C5_5 C 0.1687(16) 0.0475(12) 0.2798(7) 0.105(6) Uani 1 1 d D U . . .
H5_5 H 0.133115 0.071148 0.278619 0.125 Uiso 1 1 calc R U . . .
C6_5 C 0.1766(16) 0.0179(12) 0.2513(8) 0.112(6) Uani 1 1 d D U . . .
H6_5 H 0.146604 0.019893 0.231806 0.135 Uiso 1 1 calc R U . . .
C7_5 C 0.2323(17) -0.0152(13) 0.2539(8) 0.114(5) Uani 1 1 d D U . . .
C8_5 C 0.3288(16) -0.0514(13) 0.2740(7) 0.104(5) Uani 1 1 d D U . . .
C9_5 C 0.3868(15) -0.0706(11) 0.2922(7) 0.096(6) Uani 1 1 d D U . . .
H9_5 H 0.397276 -0.060555 0.314680 0.116 Uiso 1 1 calc R U . . .
C10_5 C 0.4280(15) -0.1040(12) 0.2771(7) 0.092(5) Uani 1 1 d D U . . .
C11_5 C 0.4088(16) -0.1188(12) 0.2445(7) 0.099(6) Uani 1 1 d D U . . .
H11_5 H 0.435970 -0.143404 0.234994 0.119 Uiso 1 1 calc R U . . .
C12_5 C 0.3546(15) -0.1014(12) 0.2245(7) 0.104(6) Uani 1 1 d D U . . .
H12_5 H 0.346601 -0.109995 0.201561 0.125 Uiso 1 1 calc R U . . .
C13_5 C 0.3125(16) -0.0697(13) 0.2416(8) 0.110(5) Uani 1 1 d D U . . .
C14_5 C 0.4881(15) -0.1304(12) 0.2942(7) 0.079(5) Uani 1 1 d D U . . .
C15_5 C 0.1509(14) -0.0764(10) 0.1964(7) 0.151(7) Uani 1 1 d DG U . . .
H15_5 H 0.128444 -0.078661 0.216798 0.181 Uiso 1 1 calc R U . . .
C16_5 C 0.1182(12) -0.0919(10) 0.1665(9) 0.156(8) Uani 1 1 d DG U . . .
H16_5 H 0.073328 -0.104870 0.166347 0.187 Uiso 1 1 calc R U . . .
C17_5 C 0.1510(18) -0.0886(10) 0.1367(7) 0.157(8) Uani 1 1 d DG U . . .
C18_5 C 0.2167(18) -0.0697(11) 0.1368(6) 0.154(8) Uani 1 1 d DG U . . .
H18_5 H 0.239131 -0.067368 0.116485 0.185 Uiso 1 1 calc R U . . .
C19_5 C 0.2494(12) -0.0541(10) 0.1668(7) 0.148(7) Uani 1 1 d DG U . . .
H19_5 H 0.294247 -0.041160 0.166936 0.178 Uiso 1 1 calc R U . . .
C20_5 C 0.2165(13) -0.0574(10) 0.1966(6) 0.142(6) Uani 1 1 d DG U . . .
O1_6 O 0.2051(11) 0.1680(8) 0.4434(6) 0.086(5) Uani 1 1 d D U . . .
O2_6 O 0.1242(11) 0.2081(7) 0.4126(6) 0.089(5) Uani 1 1 d D U . . .
O3_6 O 0.3424(10) 0.1896(7) 0.6201(5) 0.071(5) Uani 1 1 d D U . . .
O4_6 O 0.3183(11) 0.2324(7) 0.6645(5) 0.073(5) Uani 1 1 d D U . . .
N1_6 N 0.1046(14) 0.3173(10) 0.5506(6) 0.128(5) Uani 1 1 d D U . . .
C1_6 C 0.1625(17) 0.1989(12) 0.4381(7) 0.093(5) Uani 1 1 d D U . . .
C2_6 C 0.1668(18) 0.2560(12) 0.5258(7) 0.112(5) Uani 1 1 d D U . . .
C3_6 C 0.1798(17) 0.2265(12) 0.4976(7) 0.106(6) Uani 1 1 d D U . . .
H3_6 H 0.210948 0.199923 0.500711 0.127 Uiso 1 1 calc R U . . .
C4_6 C 0.1502(18) 0.2341(12) 0.4662(7) 0.104(5) Uani 1 1 d D U . . .
C5_6 C 0.1010(17) 0.2702(12) 0.4638(7) 0.112(6) Uani 1 1 d D U . . .
H5_6 H 0.077892 0.274731 0.442474 0.134 Uiso 1 1 calc R U . . .
C6_6 C 0.0817(18) 0.3010(12) 0.4900(7) 0.118(6) Uani 1 1 d D U . . .
H6_6 H 0.047640 0.325579 0.486986 0.141 Uiso 1 1 calc R U . . .
C7_6 C 0.1176(19) 0.2920(13) 0.5213(7) 0.119(5) Uani 1 1 d D U . . .
C8_6 C 0.1918(17) 0.2604(12) 0.5598(7) 0.112(5) Uani 1 1 d D U . . .
C9_6 C 0.2413(16) 0.2330(11) 0.5793(7) 0.103(6) Uani 1 1 d D U . . .
H9_6 H 0.264928 0.206536 0.569613 0.124 Uiso 1 1 calc R U . . .
C10_6 C 0.2545(16) 0.2456(12) 0.6127(7) 0.097(5) Uani 1 1 d D U . . .
C11_6 C 0.2155(16) 0.2822(12) 0.6260(7) 0.105(6) Uani 1 1 d D U . . .
H11_6 H 0.225533 0.289867 0.649049 0.126 Uiso 1 1 calc R U . . .
C12_6 C 0.1635(17) 0.3091(12) 0.6098(7) 0.115(6) Uani 1 1 d D U . . .
H12_6 H 0.137998 0.333737 0.620298 0.137 Uiso 1 1 calc R U . . .
C13_6 C 0.1529(18) 0.2955(13) 0.5756(7) 0.119(5) Uani 1 1 d D U . . .
C14_6 C 0.3075(16) 0.2214(12) 0.6357(7) 0.080(5) Uani 1 1 d D U . . .
C15_6 C 0.0049(15) 0.3575(9) 0.5725(7) 0.151(7) Uani 1 1 d DG U . . .
H15_6 H -0.005525 0.328023 0.583862 0.182 Uiso 1 1 calc R U . . .
C16_6 C -0.0372(12) 0.3983(12) 0.5745(8) 0.155(8) Uani 1 1 d DG U . . .
H16_6 H -0.076441 0.396705 0.587146 0.186 Uiso 1 1 calc R U . . .
C17_6 C -0.0219(15) 0.4415(9) 0.5578(9) 0.157(8) Uani 1 1 d DG U . . .
C18_6 C 0.0356(17) 0.4438(8) 0.5393(8) 0.155(8) Uani 1 1 d DG U . . .
H18_6 H 0.046040 0.473347 0.527892 0.186 Uiso 1 1 calc R U . . .
C19_6 C 0.0777(13) 0.4030(11) 0.5373(7) 0.151(7) Uani 1 1 d DG U . . .
H19_6 H 0.116957 0.404666 0.524608 0.182 Uiso 1 1 calc R U . . .
C20_6 C 0.0624(13) 0.3599(8) 0.5539(7) 0.143(6) Uani 1 1 d DG 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 O3_2 2.09(2) 3_656 ?
Mo1 O1_5 2.09(2) . ?
Mo1 Mo2 2.105(5) . ?
Mo1 O1_1 2.11(2) . ?
Mo1 O1_6 2.12(2) . ?
Mo2 O4_2 2.10(2) 3_656 ?
Mo2 O2_1 2.10(2) . ?
Mo2 O2_5 2.13(2) . ?
Mo2 O2_6 2.13(2) . ?
Mo3 Mo4 2.095(5) . ?
Mo3 O1_4 2.14(2) . ?
Mo3 O3_1 2.16(2) . ?
Mo3 O1_2 2.16(2) . ?
Mo3 O1_3 2.16(2) . ?
Mo4 O4_1 2.09(2) . ?
Mo4 O2_3 2.14(2) . ?
Mo4 O2_2 2.15(2) . ?
Mo4 O2_4 2.18(2) . ?
Mo5 O3_6 2.09(2) . ?
Mo5 O3_5 2.10(2) 3_656 ?
Mo5 O3_4 2.11(2) . ?
Mo5 Mo6 2.120(5) . ?
Mo5 O3_3 2.12(2) 3_656 ?
Mo6 O4_5 2.09(2) 3_656 ?
Mo6 O4_3 2.10(2) 3_656 ?
Mo6 O4_6 2.12(2) . ?
Mo6 O4_4 2.14(2) . ?
O1_1 C1_1 1.22(2) . ?
O2_1 C1_1 1.27(2) . ?
O3_1 C14_1 1.29(2) . ?
O4_1 C14_1 1.19(2) . ?
N1_1 C7_1 1.39(2) . ?
N1_1 C20_1 1.427(18) . ?
N1_1 C13_1 1.45(2) . ?
C1_1 C4_1 1.497(19) . ?
C2_1 C7_1 1.39(2) . ?
C2_1 C3_1 1.42(2) . ?
C2_1 C8_1 1.43(2) . ?
C3_1 C4_1 1.37(2) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.38(2) . ?
C5_1 C6_1 1.41(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.42(2) . ?
C6_1 H6_1 0.9500 . ?
C8_1 C13_1 1.40(2) . ?
C8_1 C9_1 1.42(2) . ?
C9_1 C10_1 1.38(2) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.39(2) . ?
C10_1 C14_1 1.505(19) . ?
C11_1 C12_1 1.39(2) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.41(2) . ?
C12_1 H12_1 0.9500 . ?
C15_1 C16_1 1.3900 . ?
C15_1 C20_1 1.3900 . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.3900 . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.3900 . ?
C17_1 C26_1 1.461(16) . ?
C18_1 C19_1 1.3900 . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.3900 . ?
C19_1 H19_1 0.9500 . ?
C21_1 C22_1 1.3900 . ?
C21_1 C26_1 1.3900 . ?
C21_1 H21_1 0.9500 . ?
C22_1 C23_1 1.3900 . ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.3900 . ?
C23_1 H23_1 0.9500 . ?
C24_1 C25_1 1.3900 . ?
C24_1 H24_1 0.9500 . ?
C25_1 C26_1 1.3900 . ?
C25_1 H25_1 0.9500 . ?
O1_2 C1_2 1.20(2) . ?
O2_2 C1_2 1.25(2) . ?
O3_2 C14_2 1.30(2) . ?
O4_2 C14_2 1.21(2) . ?
N1_2 C7_2 1.39(2) . ?
N1_2 C20_2 1.433(18) . ?
N1_2 C13_2 1.45(2) . ?
C1_2 C4_2 1.505(19) . ?
C2_2 C7_2 1.39(2) . ?
C2_2 C3_2 1.41(2) . ?
C2_2 C8_2 1.42(2) . ?
C3_2 C4_2 1.37(2) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.37(2) . ?
C5_2 C6_2 1.41(2) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.42(2) . ?
C6_2 H6_2 0.9500 . ?
C8_2 C13_2 1.40(2) . ?
C8_2 C9_2 1.41(2) . ?
C9_2 C10_2 1.38(2) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.39(2) . ?
C10_2 C14_2 1.507(19) . ?
C11_2 C12_2 1.39(2) . ?
C11_2 H11_2 0.9500 . ?
C12_2 C13_2 1.41(2) . ?
C12_2 H12_2 0.9500 . ?
C15_2 C16_2 1.3900 . ?
C15_2 C20_2 1.3900 . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.3900 . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.3900 . ?
C17_2 C26_2 1.457(16) . ?
C18_2 C19_2 1.3900 . ?
C18_2 H18_2 0.9500 . ?
C19_2 C20_2 1.3900 . ?
C19_2 H19_2 0.9500 . ?
C21_2 C22_2 1.3900 . ?
C21_2 C26_2 1.3900 . ?
C21_2 H21_2 0.9500 . ?
C22_2 C23_2 1.3900 . ?
C22_2 H22_2 0.9500 . ?
C23_2 C24_2 1.3900 . ?
C23_2 H23_2 0.9500 . ?
C24_2 C25_2 1.3900 . ?
C24_2 H24_2 0.9500 . ?
C25_2 C26_2 1.3900 . ?
C25_2 H25_2 0.9500 . ?
O1_3 C1_3 1.21(2) . ?
O2_3 C1_3 1.27(2) . ?
O3_3 C14_3 1.29(2) . ?
O4_3 C14_3 1.21(2) . ?
N1_3 C7_3 1.39(2) . ?
N1_3 C20_3 1.431(18) . ?
N1_3 C13_3 1.46(2) . ?
C1_3 C4_3 1.500(19) . ?
C2_3 C7_3 1.39(2) . ?
C2_3 C3_3 1.41(2) . ?
C2_3 C8_3 1.42(2) . ?
C3_3 C4_3 1.37(2) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.38(2) . ?
C5_3 C6_3 1.41(2) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.41(2) . ?
C6_3 H6_3 0.9500 . ?
C8_3 C13_3 1.41(2) . ?
C8_3 C9_3 1.41(2) . ?
C9_3 C10_3 1.38(2) . ?
C9_3 H9_3 0.9500 . ?
C10_3 C11_3 1.39(2) . ?
C10_3 C14_3 1.502(19) . ?
C11_3 C12_3 1.38(2) . ?
C11_3 H11_3 0.9500 . ?
C12_3 C13_3 1.41(2) . ?
C12_3 H12_3 0.9500 . ?
C15_3 C16_3 1.3900 . ?
C15_3 C20_3 1.3900 . ?
C15_3 H15_3 0.9500 . ?
C16_3 C17_3 1.3900 . ?
C16_3 H16_3 0.9500 . ?
C17_3 C18_3 1.3900 . ?
C17_3 C26_3 1.464(17) . ?
C18_3 C19_3 1.3900 . ?
C18_3 H18_3 0.9500 . ?
C19_3 C20_3 1.3900 . ?
C19_3 H19_3 0.9500 . ?
C21_3 C22_3 1.3900 . ?
C21_3 C26_3 1.3900 . ?
C21_3 H21_3 0.9500 . ?
C22_3 C23_3 1.3900 . ?
C22_3 H22_3 0.9500 . ?
C23_3 C24_3 1.3900 . ?
C23_3 H23_3 0.9500 . ?
C24_3 C25_3 1.3900 . ?
C24_3 H24_3 0.9500 . ?
C25_3 C26_3 1.3900 . ?
C25_3 H25_3 0.9500 . ?
O1_4 C1_4 1.21(2) . ?
O2_4 C1_4 1.26(2) . ?
O3_4 C14_4 1.30(2) . ?
O4_4 C14_4 1.19(2) . ?
N1_4 C7_4 1.39(2) . ?
N1_4 C20_4 1.430(18) . ?
N1_4 C13_4 1.45(2) . ?
C1_4 C4_4 1.505(19) . ?
C2_4 C7_4 1.39(2) . ?
C2_4 C8_4 1.42(2) . ?
C2_4 C3_4 1.42(2) . ?
C3_4 C4_4 1.37(2) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.37(2) . ?
C5_4 C6_4 1.41(2) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C7_4 1.42(2) . ?
C6_4 H6_4 0.9500 . ?
C8_4 C13_4 1.40(2) . ?
C8_4 C9_4 1.41(2) . ?
C9_4 C10_4 1.38(2) . ?
C9_4 H9_4 0.9500 . ?
C10_4 C11_4 1.39(2) . ?
C10_4 C14_4 1.500(19) . ?
C11_4 C12_4 1.38(2) . ?
C11_4 H11_4 0.9500 . ?
C12_4 C13_4 1.41(2) . ?
C12_4 H12_4 0.9500 . ?
C15_4 C16_4 1.3900 . ?
C15_4 C20_4 1.3900 . ?
C15_4 H15_4 0.9500 . ?
C16_4 C17_4 1.3900 . ?
C16_4 H16_4 0.9500 . ?
C17_4 C18_4 1.3900 . ?
C17_4 C26_4 1.463(17) . ?
C18_4 C19_4 1.3900 . ?
C18_4 H18_4 0.9500 . ?
C19_4 C20_4 1.3900 . ?
C19_4 H19_4 0.9500 . ?
C21_4 C22_4 1.3900 . ?
C21_4 C26_4 1.3900 . ?
C21_4 H21_4 0.9500 . ?
C22_4 C23_4 1.3900 . ?
C22_4 H22_4 0.9500 . ?
C23_4 C24_4 1.3900 . ?
C23_4 H23_4 0.9500 . ?
C24_4 C25_4 1.3900 . ?
C24_4 H24_4 0.9500 . ?
C25_4 C26_4 1.3900 . ?
C25_4 H25_4 0.9500 . ?
O1_5 C1_5 1.20(2) . ?
O2_5 C1_5 1.25(2) . ?
O3_5 C14_5 1.29(2) . ?
O4_5 C14_5 1.19(2) . ?
N1_5 C7_5 1.39(2) . ?
N1_5 C20_5 1.429(19) . ?
N1_5 C13_5 1.45(2) . ?
C1_5 C4_5 1.506(19) . ?
C2_5 C7_5 1.39(2) . ?
C2_5 C3_5 1.42(2) . ?
C2_5 C8_5 1.42(2) . ?
C3_5 C4_5 1.36(2) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.38(2) . ?
C5_5 C6_5 1.41(2) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C7_5 1.42(2) . ?
C6_5 H6_5 0.9500 . ?
C8_5 C13_5 1.40(2) . ?
C8_5 C9_5 1.42(2) . ?
C9_5 C10_5 1.38(2) . ?
C9_5 H9_5 0.9500 . ?
C10_5 C11_5 1.39(2) . ?
C10_5 C14_5 1.511(19) . ?
C11_5 C12_5 1.38(2) . ?
C11_5 H11_5 0.9500 . ?
C12_5 C13_5 1.40(2) . ?
C12_5 H12_5 0.9500 . ?
C15_5 C16_5 1.3900 . ?
C15_5 C20_5 1.3900 . ?
C15_5 H15_5 0.9500 . ?
C16_5 C17_5 1.3900 . ?
C16_5 H16_5 0.9500 . ?
C17_5 C18_5 1.3900 . ?
C18_5 C19_5 1.3900 . ?
C18_5 H18_5 0.9500 . ?
C19_5 C20_5 1.3900 . ?
C19_5 H19_5 0.9500 . ?
O1_6 C1_6 1.20(2) . ?
O2_6 C1_6 1.26(2) . ?
O3_6 C14_6 1.29(2) . ?
O4_6 C14_6 1.19(2) . ?
N1_6 C7_6 1.39(2) . ?
N1_6 C20_6 1.437(18) . ?
N1_6 C13_6 1.46(2) . ?
C1_6 C4_6 1.504(19) . ?
C2_6 C7_6 1.38(2) . ?
C2_6 C3_6 1.42(2) . ?
C2_6 C8_6 1.42(2) . ?
C3_6 C4_6 1.36(2) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.38(2) . ?
C5_6 C6_6 1.41(2) . ?
C5_6 H5_6 0.9500 . ?
C6_6 C7_6 1.42(2) . ?
C6_6 H6_6 0.9500 . ?
C8_6 C13_6 1.40(2) . ?
C8_6 C9_6 1.42(2) . ?
C9_6 C10_6 1.38(2) . ?
C9_6 H9_6 0.9500 . ?
C10_6 C11_6 1.38(2) . ?
C10_6 C14_6 1.500(19) . ?
C11_6 C12_6 1.39(2) . ?
C11_6 H11_6 0.9500 . ?
C12_6 C13_6 1.42(2) . ?
C12_6 H12_6 0.9500 . ?
C15_6 C16_6 1.3900 . ?
C15_6 C20_6 1.3900 . ?
C15_6 H15_6 0.9500 . ?
C16_6 C17_6 1.3900 . ?
C16_6 H16_6 0.9500 . ?
C17_6 C18_6 1.3900 . ?
C18_6 C19_6 1.3900 . ?
C18_6 H18_6 0.9500 . ?
C19_6 C20_6 1.3900 . ?
C19_6 H19_6 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
O3_2 Mo1 O1_5 91.1(9) 3_656 . ?
O3_2 Mo1 Mo2 90.1(5) 3_656 . ?
O1_5 Mo1 Mo2 92.8(6) . . ?
O3_2 Mo1 O1_1 176.3(8) 3_656 . ?
O1_5 Mo1 O1_1 90.1(9) . . ?
Mo2 Mo1 O1_1 93.3(6) . . ?
O3_2 Mo1 O1_6 89.1(9) 3_656 . ?
O1_5 Mo1 O1_6 175.8(9) . . ?
Mo2 Mo1 O1_6 91.4(6) . . ?
O1_1 Mo1 O1_6 89.5(9) . . ?
O4_2 Mo2 O2_1 176.8(8) 3_656 . ?
O4_2 Mo2 Mo1 92.9(5) 3_656 . ?
O2_1 Mo2 Mo1 89.6(6) . . ?
O4_2 Mo2 O2_5 90.8(9) 3_656 . ?
O2_1 Mo2 O2_5 91.2(9) . . ?
Mo1 Mo2 O2_5 90.6(6) . . ?
O4_2 Mo2 O2_6 89.8(9) 3_656 . ?
O2_1 Mo2 O2_6 88.1(9) . . ?
Mo1 Mo2 O2_6 92.1(6) . . ?
O2_5 Mo2 O2_6 177.2(8) . . ?
Mo4 Mo3 O1_4 92.8(6) . . ?
Mo4 Mo3 O3_1 90.4(5) . . ?
O1_4 Mo3 O3_1 90.6(9) . . ?
Mo4 Mo3 O1_2 92.6(5) . . ?
O1_4 Mo3 O1_2 89.9(9) . . ?
O3_1 Mo3 O1_2 176.9(7) . . ?
Mo4 Mo3 O1_3 92.8(5) . . ?
O1_4 Mo3 O1_3 174.4(8) . . ?
O3_1 Mo3 O1_3 89.9(8) . . ?
O1_2 Mo3 O1_3 89.3(8) . . ?
O4_1 Mo4 Mo3 92.9(5) . . ?
O4_1 Mo4 O2_3 90.5(9) . . ?
Mo3 Mo4 O2_3 91.8(5) . . ?
O4_1 Mo4 O2_2 175.3(8) . . ?
Mo3 Mo4 O2_2 91.8(5) . . ?
O2_3 Mo4 O2_2 88.9(8) . . ?
O4_1 Mo4 O2_4 91.6(9) . . ?
Mo3 Mo4 O2_4 91.8(6) . . ?
O2_3 Mo4 O2_4 175.7(8) . . ?
O2_2 Mo4 O2_4 88.7(9) . . ?
O3_6 Mo5 O3_5 178.2(9) . 3_656 ?
O3_6 Mo5 O3_4 90.5(9) . . ?
O3_5 Mo5 O3_4 91.3(9) 3_656 . ?
O3_6 Mo5 Mo6 89.8(6) . . ?
O3_5 Mo5 Mo6 90.4(6) 3_656 . ?
O3_4 Mo5 Mo6 91.7(6) . . ?
O3_6 Mo5 O3_3 90.2(8) . 3_656 ?
O3_5 Mo5 O3_3 88.0(9) 3_656 3_656 ?
O3_4 Mo5 O3_3 176.9(8) . 3_656 ?
Mo6 Mo5 O3_3 91.2(6) . 3_656 ?
O4_5 Mo6 O4_3 90.3(9) 3_656 3_656 ?
O4_5 Mo6 Mo5 91.4(6) 3_656 . ?
O4_3 Mo6 Mo5 91.8(6) 3_656 . ?
O4_5 Mo6 O4_6 176.4(8) 3_656 . ?
O4_3 Mo6 O4_6 89.7(9) 3_656 . ?
Mo5 Mo6 O4_6 92.2(5) . . ?
O4_5 Mo6 O4_4 88.8(9) 3_656 . ?
O4_3 Mo6 O4_4 177.4(8) 3_656 . ?
Mo5 Mo6 O4_4 90.7(6) . . ?
O4_6 Mo6 O4_4 91.0(9) . . ?
C1_1 O1_1 Mo1 113.6(17) . . ?
C1_1 O2_1 Mo2 116.4(16) . . ?
C14_1 O3_1 Mo3 113.6(16) . . ?
C14_1 O4_1 Mo4 116.8(18) . . ?
C7_1 N1_1 C20_1 128(2) . . ?
C7_1 N1_1 C13_1 104.3(19) . . ?
C20_1 N1_1 C13_1 127.6(19) . . ?
O1_1 C1_1 O2_1 126(2) . . ?
O1_1 C1_1 C4_1 118(2) . . ?
O2_1 C1_1 C4_1 113(2) . . ?
C7_1 C2_1 C3_1 117(2) . . ?
C7_1 C2_1 C8_1 106(2) . . ?
C3_1 C2_1 C8_1 137(2) . . ?
C4_1 C3_1 C2_1 124(2) . . ?
C4_1 C3_1 H3_1 118.2 . . ?
C2_1 C3_1 H3_1 118.2 . . ?
C3_1 C4_1 C5_1 116(2) . . ?
C3_1 C4_1 C1_1 121(2) . . ?
C5_1 C4_1 C1_1 123(2) . . ?
C4_1 C5_1 C6_1 126(2) . . ?
C4_1 C5_1 H5_1 117.1 . . ?
C6_1 C5_1 H5_1 117.1 . . ?
C5_1 C6_1 C7_1 114(2) . . ?
C5_1 C6_1 H6_1 122.8 . . ?
C7_1 C6_1 H6_1 122.8 . . ?
C2_1 C7_1 N1_1 113(2) . . ?
C2_1 C7_1 C6_1 123(2) . . ?
N1_1 C7_1 C6_1 124(2) . . ?
C13_1 C8_1 C9_1 117(2) . . ?
C13_1 C8_1 C2_1 109(2) . . ?
C9_1 C8_1 C2_1 134(2) . . ?
C10_1 C9_1 C8_1 120(2) . . ?
C10_1 C9_1 H9_1 120.0 . . ?
C8_1 C9_1 H9_1 120.0 . . ?
C9_1 C10_1 C11_1 119(2) . . ?
C9_1 C10_1 C14_1 124(2) . . ?
C11_1 C10_1 C14_1 117(2) . . ?
C12_1 C11_1 C10_1 126(2) . . ?
C12_1 C11_1 H11_1 117.2 . . ?
C10_1 C11_1 H11_1 117.2 . . ?
C11_1 C12_1 C13_1 113(2) . . ?
C11_1 C12_1 H12_1 123.6 . . ?
C13_1 C12_1 H12_1 123.6 . . ?
C8_1 C13_1 C12_1 125(2) . . ?
C8_1 C13_1 N1_1 108(2) . . ?
C12_1 C13_1 N1_1 126(2) . . ?
O4_1 C14_1 O3_1 126(2) . . ?
O4_1 C14_1 C10_1 124(2) . . ?
O3_1 C14_1 C10_1 110(2) . . ?
C16_1 C15_1 C20_1 120.0 . . ?
C16_1 C15_1 H15_1 120.0 . . ?
C20_1 C15_1 H15_1 120.0 . . ?
C17_1 C16_1 C15_1 120.0 . . ?
C17_1 C16_1 H16_1 120.0 . . ?
C15_1 C16_1 H16_1 120.0 . . ?
C18_1 C17_1 C16_1 120.0 . . ?
C18_1 C17_1 C26_1 118.7(18) . . ?
C16_1 C17_1 C26_1 121.3(18) . . ?
C17_1 C18_1 C19_1 120.0 . . ?
C17_1 C18_1 H18_1 120.0 . . ?
C19_1 C18_1 H18_1 120.0 . . ?
C18_1 C19_1 C20_1 120.0 . . ?
C18_1 C19_1 H19_1 120.0 . . ?
C20_1 C19_1 H19_1 120.0 . . ?
C19_1 C20_1 C15_1 120.0 . . ?
C19_1 C20_1 N1_1 119.8(17) . . ?
C15_1 C20_1 N1_1 120.2(17) . . ?
C22_1 C21_1 C26_1 120.0 . . ?
C22_1 C21_1 H21_1 120.0 . . ?
C26_1 C21_1 H21_1 120.0 . . ?
C23_1 C22_1 C21_1 120.0 . . ?
C23_1 C22_1 H22_1 120.0 . . ?
C21_1 C22_1 H22_1 120.0 . . ?
C22_1 C23_1 C24_1 120.0 . . ?
C22_1 C23_1 H23_1 120.0 . . ?
C24_1 C23_1 H23_1 120.0 . . ?
C23_1 C24_1 C25_1 120.0 . . ?
C23_1 C24_1 H24_1 120.0 . . ?
C25_1 C24_1 H24_1 120.0 . . ?
C26_1 C25_1 C24_1 120.0 . . ?
C26_1 C25_1 H25_1 120.0 . . ?
C24_1 C25_1 H25_1 120.0 . . ?
C25_1 C26_1 C21_1 120.0 . . ?
C25_1 C26_1 C17_1 121.5(19) . . ?
C21_1 C26_1 C17_1 118.5(19) . . ?
C1_2 O1_2 Mo3 109.9(17) . . ?
C1_2 O2_2 Mo4 109.9(16) . . ?
C14_2 O3_2 Mo1 116.9(16) . 3_656 ?
C14_2 O4_2 Mo2 115.8(17) . 3_656 ?
C7_2 N1_2 C20_2 128(2) . . ?
C7_2 N1_2 C13_2 104.1(19) . . ?
C20_2 N1_2 C13_2 126.5(19) . . ?
O1_2 C1_2 O2_2 134(2) . . ?
O1_2 C1_2 C4_2 116(2) . . ?
O2_2 C1_2 C4_2 110(2) . . ?
C7_2 C2_2 C3_2 116(2) . . ?
C7_2 C2_2 C8_2 106(2) . . ?
C3_2 C2_2 C8_2 138(2) . . ?
C4_2 C3_2 C2_2 125(2) . . ?
C4_2 C3_2 H3_2 117.4 . . ?
C2_2 C3_2 H3_2 117.4 . . ?
C3_2 C4_2 C5_2 115(2) . . ?
C3_2 C4_2 C1_2 120(2) . . ?
C5_2 C4_2 C1_2 124(2) . . ?
C4_2 C5_2 C6_2 125(2) . . ?
C4_2 C5_2 H5_2 117.4 . . ?
C6_2 C5_2 H5_2 117.4 . . ?
C5_2 C6_2 C7_2 116(2) . . ?
C5_2 C6_2 H6_2 122.1 . . ?
C7_2 C6_2 H6_2 122.1 . . ?
C2_2 C7_2 N1_2 113(2) . . ?
C2_2 C7_2 C6_2 122(2) . . ?
N1_2 C7_2 C6_2 124(2) . . ?
C13_2 C8_2 C9_2 119(2) . . ?
C13_2 C8_2 C2_2 108(2) . . ?
C9_2 C8_2 C2_2 132(2) . . ?
C10_2 C9_2 C8_2 120(2) . . ?
C10_2 C9_2 H9_2 120.0 . . ?
C8_2 C9_2 H9_2 120.0 . . ?
C9_2 C10_2 C11_2 118(2) . . ?
C9_2 C10_2 C14_2 123(2) . . ?
C11_2 C10_2 C14_2 119(2) . . ?
C12_2 C11_2 C10_2 126(2) . . ?
C12_2 C11_2 H11_2 116.9 . . ?
C10_2 C11_2 H11_2 116.9 . . ?
C11_2 C12_2 C13_2 114(2) . . ?
C11_2 C12_2 H12_2 123.0 . . ?
C13_2 C12_2 H12_2 123.0 . . ?
C8_2 C13_2 C12_2 122(2) . . ?
C8_2 C13_2 N1_2 109(2) . . ?
C12_2 C13_2 N1_2 129(2) . . ?
O4_2 C14_2 O3_2 124(2) . . ?
O4_2 C14_2 C10_2 123(2) . . ?
O3_2 C14_2 C10_2 114(2) . . ?
C16_2 C15_2 C20_2 120.0 . . ?
C16_2 C15_2 H15_2 120.0 . . ?
C20_2 C15_2 H15_2 120.0 . . ?
C17_2 C16_2 C15_2 120.0 . . ?
C17_2 C16_2 H16_2 120.0 . . ?
C15_2 C16_2 H16_2 120.0 . . ?
C18_2 C17_2 C16_2 120.0 . . ?
C18_2 C17_2 C26_2 120.3(18) . . ?
C16_2 C17_2 C26_2 119.7(18) . . ?
C19_2 C18_2 C17_2 120.0 . . ?
C19_2 C18_2 H18_2 120.0 . . ?
C17_2 C18_2 H18_2 120.0 . . ?
C18_2 C19_2 C20_2 120.0 . . ?
C18_2 C19_2 H19_2 120.0 . . ?
C20_2 C19_2 H19_2 120.0 . . ?
C19_2 C20_2 C15_2 120.0 . . ?
C19_2 C20_2 N1_2 121.6(17) . . ?
C15_2 C20_2 N1_2 118.3(17) . . ?
C22_2 C21_2 C26_2 120.0 . . ?
C22_2 C21_2 H21_2 120.0 . . ?
C26_2 C21_2 H21_2 120.0 . . ?
C21_2 C22_2 C23_2 120.0 . . ?
C21_2 C22_2 H22_2 120.0 . . ?
C23_2 C22_2 H22_2 120.0 . . ?
C22_2 C23_2 C24_2 120.0 . . ?
C22_2 C23_2 H23_2 120.0 . . ?
C24_2 C23_2 H23_2 120.0 . . ?
C25_2 C24_2 C23_2 120.0 . . ?
C25_2 C24_2 H24_2 120.0 . . ?
C23_2 C24_2 H24_2 120.0 . . ?
C24_2 C25_2 C26_2 120.0 . . ?
C24_2 C25_2 H25_2 120.0 . . ?
C26_2 C25_2 H25_2 120.0 . . ?
C25_2 C26_2 C21_2 120.0 . . ?
C25_2 C26_2 C17_2 120.6(19) . . ?
C21_2 C26_2 C17_2 119(2) . . ?
C1_3 O1_3 Mo3 110.7(17) . . ?
C1_3 O2_3 Mo4 111.6(17) . . ?
C14_3 O3_3 Mo5 114.3(16) . 3_656 ?
C14_3 O4_3 Mo6 116.6(18) . 3_656 ?
C7_3 N1_3 C20_3 131(2) . . ?
C7_3 N1_3 C13_3 104.0(19) . . ?
C20_3 N1_3 C13_3 125(2) . . ?
O1_3 C1_3 O2_3 132(2) . . ?
O1_3 C1_3 C4_3 116(2) . . ?
O2_3 C1_3 C4_3 111(2) . . ?
C7_3 C2_3 C3_3 117(2) . . ?
C7_3 C2_3 C8_3 105(2) . . ?
C3_3 C2_3 C8_3 137(2) . . ?
C4_3 C3_3 C2_3 123(2) . . ?
C4_3 C3_3 H3_3 118.3 . . ?
C2_3 C3_3 H3_3 118.3 . . ?
C3_3 C4_3 C5_3 116(2) . . ?
C3_3 C4_3 C1_3 121(2) . . ?
C5_3 C4_3 C1_3 123(2) . . ?
C4_3 C5_3 C6_3 125(2) . . ?
C4_3 C5_3 H5_3 117.3 . . ?
C6_3 C5_3 H5_3 117.3 . . ?
C5_3 C6_3 C7_3 114(2) . . ?
C5_3 C6_3 H6_3 123.2 . . ?
C7_3 C6_3 H6_3 123.2 . . ?
N1_3 C7_3 C2_3 113(2) . . ?
N1_3 C7_3 C6_3 124(2) . . ?
C2_3 C7_3 C6_3 123(2) . . ?
C13_3 C8_3 C9_3 118(2) . . ?
C13_3 C8_3 C2_3 107(2) . . ?
C9_3 C8_3 C2_3 133(2) . . ?
C10_3 C9_3 C8_3 120(2) . . ?
C10_3 C9_3 H9_3 120.0 . . ?
C8_3 C9_3 H9_3 120.0 . . ?
C9_3 C10_3 C11_3 118(2) . . ?
C9_3 C10_3 C14_3 125(2) . . ?
C11_3 C10_3 C14_3 117(2) . . ?
C12_3 C11_3 C10_3 126(2) . . ?
C12_3 C11_3 H11_3 116.8 . . ?
C10_3 C11_3 H11_3 116.8 . . ?
C11_3 C12_3 C13_3 113(2) . . ?
C11_3 C12_3 H12_3 123.6 . . ?
C13_3 C12_3 H12_3 123.6 . . ?
C8_3 C13_3 C12_3 124(2) . . ?
C8_3 C13_3 N1_3 108(2) . . ?
C12_3 C13_3 N1_3 126(2) . . ?
O4_3 C14_3 O3_3 126(2) . . ?
O4_3 C14_3 C10_3 122(2) . . ?
O3_3 C14_3 C10_3 113(2) . . ?
C16_3 C15_3 C20_3 120.0 . . ?
C16_3 C15_3 H15_3 120.0 . . ?
C20_3 C15_3 H15_3 120.0 . . ?
C15_3 C16_3 C17_3 120.0 . . ?
C15_3 C16_3 H16_3 120.0 . . ?
C17_3 C16_3 H16_3 120.0 . . ?
C18_3 C17_3 C16_3 120.0 . . ?
C18_3 C17_3 C26_3 119.1(19) . . ?
C16_3 C17_3 C26_3 120.4(19) . . ?
C19_3 C18_3 C17_3 120.0 . . ?
C19_3 C18_3 H18_3 120.0 . . ?
C17_3 C18_3 H18_3 120.0 . . ?
C18_3 C19_3 C20_3 120.0 . . ?
C18_3 C19_3 H19_3 120.0 . . ?
C20_3 C19_3 H19_3 120.0 . . ?
C19_3 C20_3 C15_3 120.0 . . ?
C19_3 C20_3 N1_3 120.7(17) . . ?
C15_3 C20_3 N1_3 118.9(18) . . ?
C22_3 C21_3 C26_3 120.0 . . ?
C22_3 C21_3 H21_3 120.0 . . ?
C26_3 C21_3 H21_3 120.0 . . ?
C23_3 C22_3 C21_3 120.0 . . ?
C23_3 C22_3 H22_3 120.0 . . ?
C21_3 C22_3 H22_3 120.0 . . ?
C24_3 C23_3 C22_3 120.0 . . ?
C24_3 C23_3 H23_3 120.0 . . ?
C22_3 C23_3 H23_3 120.0 . . ?
C23_3 C24_3 C25_3 120.0 . . ?
C23_3 C24_3 H24_3 120.0 . . ?
C25_3 C24_3 H24_3 120.0 . . ?
C24_3 C25_3 C26_3 120.0 . . ?
C24_3 C25_3 H25_3 120.0 . . ?
C26_3 C25_3 H25_3 120.0 . . ?
C25_3 C26_3 C21_3 120.0 . . ?
C25_3 C26_3 C17_3 122(2) . . ?
C21_3 C26_3 C17_3 118(2) . . ?
C1_4 O1_4 Mo3 112.0(18) . . ?
C1_4 O2_4 Mo4 110.0(16) . . ?
C14_4 O3_4 Mo5 115.3(16) . . ?
C14_4 O4_4 Mo6 117.3(18) . . ?
C7_4 N1_4 C20_4 130(2) . . ?
C7_4 N1_4 C13_4 103.6(19) . . ?
C20_4 N1_4 C13_4 127(2) . . ?
O1_4 C1_4 O2_4 133(3) . . ?
O1_4 C1_4 C4_4 116(2) . . ?
O2_4 C1_4 C4_4 110(2) . . ?
C7_4 C2_4 C8_4 105(2) . . ?
C7_4 C2_4 C3_4 118(2) . . ?
C8_4 C2_4 C3_4 136(2) . . ?
C4_4 C3_4 C2_4 123(2) . . ?
C4_4 C3_4 H3_4 118.4 . . ?
C2_4 C3_4 H3_4 118.4 . . ?
C3_4 C4_4 C5_4 116(2) . . ?
C3_4 C4_4 C1_4 120(2) . . ?
C5_4 C4_4 C1_4 124(2) . . ?
C4_4 C5_4 C6_4 126(2) . . ?
C4_4 C5_4 H5_4 116.9 . . ?
C6_4 C5_4 H5_4 116.9 . . ?
C5_4 C6_4 C7_4 114(2) . . ?
C5_4 C6_4 H6_4 122.8 . . ?
C7_4 C6_4 H6_4 122.8 . . ?
C2_4 C7_4 N1_4 113(2) . . ?
C2_4 C7_4 C6_4 122(2) . . ?
N1_4 C7_4 C6_4 124(2) . . ?
C13_4 C8_4 C9_4 119(2) . . ?
C13_4 C8_4 C2_4 108(2) . . ?
C9_4 C8_4 C2_4 132(2) . . ?
C10_4 C9_4 C8_4 119(2) . . ?
C10_4 C9_4 H9_4 120.6 . . ?
C8_4 C9_4 H9_4 120.6 . . ?
C9_4 C10_4 C11_4 117(2) . . ?
C9_4 C10_4 C14_4 123(2) . . ?
C11_4 C10_4 C14_4 119(2) . . ?
C12_4 C11_4 C10_4 128(2) . . ?
C12_4 C11_4 H11_4 115.8 . . ?
C10_4 C11_4 H11_4 115.8 . . ?
C11_4 C12_4 C13_4 111(2) . . ?
C11_4 C12_4 H12_4 124.4 . . ?
C13_4 C12_4 H12_4 124.4 . . ?
C8_4 C13_4 C12_4 124(2) . . ?
C8_4 C13_4 N1_4 109(2) . . ?
C12_4 C13_4 N1_4 126(2) . . ?
O4_4 C14_4 O3_4 125(2) . . ?
O4_4 C14_4 C10_4 122(2) . . ?
O3_4 C14_4 C10_4 113(2) . . ?
C16_4 C15_4 C20_4 120.0 . . ?
C16_4 C15_4 H15_4 120.0 . . ?
C20_4 C15_4 H15_4 120.0 . . ?
C15_4 C16_4 C17_4 120.0 . . ?
C15_4 C16_4 H16_4 120.0 . . ?
C17_4 C16_4 H16_4 120.0 . . ?
C18_4 C17_4 C16_4 120.0 . . ?
C18_4 C17_4 C26_4 120.1(19) . . ?
C16_4 C17_4 C26_4 119.9(19) . . ?
C17_4 C18_4 C19_4 120.0 . . ?
C17_4 C18_4 H18_4 120.0 . . ?
C19_4 C18_4 H18_4 120.0 . . ?
C20_4 C19_4 C18_4 120.0 . . ?
C20_4 C19_4 H19_4 120.0 . . ?
C18_4 C19_4 H19_4 120.0 . . ?
C19_4 C20_4 C15_4 120.0 . . ?
C19_4 C20_4 N1_4 121.1(18) . . ?
C15_4 C20_4 N1_4 118.8(18) . . ?
C22_4 C21_4 C26_4 120.0 . . ?
C22_4 C21_4 H21_4 120.0 . . ?
C26_4 C21_4 H21_4 120.0 . . ?
C23_4 C22_4 C21_4 120.0 . . ?
C23_4 C22_4 H22_4 120.0 . . ?
C21_4 C22_4 H22_4 120.0 . . ?
C22_4 C23_4 C24_4 120.0 . . ?
C22_4 C23_4 H23_4 120.0 . . ?
C24_4 C23_4 H23_4 120.0 . . ?
C23_4 C24_4 C25_4 120.0 . . ?
C23_4 C24_4 H24_4 120.0 . . ?
C25_4 C24_4 H24_4 120.0 . . ?
C26_4 C25_4 C24_4 120.0 . . ?
C26_4 C25_4 H25_4 120.0 . . ?
C24_4 C25_4 H25_4 120.0 . . ?
C25_4 C26_4 C21_4 120.0 . . ?
C25_4 C26_4 C17_4 122(2) . . ?
C21_4 C26_4 C17_4 118(2) . . ?
C1_5 O1_5 Mo1 112.8(17) . . ?
C1_5 O2_5 Mo2 112.0(17) . . ?
C14_5 O3_5 Mo5 116.2(16) . 3_656 ?
C14_5 O4_5 Mo6 118.1(18) . 3_656 ?
C7_5 N1_5 C20_5 131(2) . . ?
C7_5 N1_5 C13_5 104(2) . . ?
C20_5 N1_5 C13_5 124(2) . . ?
O1_5 C1_5 O2_5 131(3) . . ?
O1_5 C1_5 C4_5 117(2) . . ?
O2_5 C1_5 C4_5 111(2) . . ?
C7_5 C2_5 C3_5 117(2) . . ?
C7_5 C2_5 C8_5 106(2) . . ?
C3_5 C2_5 C8_5 137(2) . . ?
C4_5 C3_5 C2_5 124(2) . . ?
C4_5 C3_5 H3_5 118.2 . . ?
C2_5 C3_5 H3_5 118.2 . . ?
C3_5 C4_5 C5_5 117(2) . . ?
C3_5 C4_5 C1_5 121(2) . . ?
C5_5 C4_5 C1_5 122(2) . . ?
C4_5 C5_5 C6_5 125(2) . . ?
C4_5 C5_5 H5_5 117.7 . . ?
C6_5 C5_5 H5_5 117.7 . . ?
C5_5 C6_5 C7_5 115(2) . . ?
C5_5 C6_5 H6_5 122.4 . . ?
C7_5 C6_5 H6_5 122.4 . . ?
N1_5 C7_5 C2_5 113(2) . . ?
N1_5 C7_5 C6_5 124(2) . . ?
C2_5 C7_5 C6_5 123(2) . . ?
C13_5 C8_5 C9_5 118(2) . . ?
C13_5 C8_5 C2_5 108(2) . . ?
C9_5 C8_5 C2_5 133(2) . . ?
C10_5 C9_5 C8_5 120(2) . . ?
C10_5 C9_5 H9_5 120.1 . . ?
C8_5 C9_5 H9_5 120.1 . . ?
C9_5 C10_5 C11_5 118(2) . . ?
C9_5 C10_5 C14_5 126(2) . . ?
C11_5 C10_5 C14_5 117(2) . . ?
C12_5 C11_5 C10_5 127(2) . . ?
C12_5 C11_5 H11_5 116.6 . . ?
C10_5 C11_5 H11_5 116.6 . . ?
C11_5 C12_5 C13_5 113(2) . . ?
C11_5 C12_5 H12_5 123.5 . . ?
C13_5 C12_5 H12_5 123.5 . . ?
C12_5 C13_5 C8_5 124(2) . . ?
C12_5 C13_5 N1_5 127(2) . . ?
C8_5 C13_5 N1_5 109(2) . . ?
O4_5 C14_5 O3_5 123(2) . . ?
O4_5 C14_5 C10_5 124(2) . . ?
O3_5 C14_5 C10_5 113(2) . . ?
C16_5 C15_5 C20_5 120.0 . . ?
C16_5 C15_5 H15_5 120.0 . . ?
C20_5 C15_5 H15_5 120.0 . . ?
C15_5 C16_5 C17_5 120.0 . . ?
C15_5 C16_5 H16_5 120.0 . . ?
C17_5 C16_5 H16_5 120.0 . . ?
C18_5 C17_5 C16_5 120.0 . . ?
C17_5 C18_5 C19_5 120.0 . . ?
C17_5 C18_5 H18_5 120.0 . . ?
C19_5 C18_5 H18_5 120.0 . . ?
C18_5 C19_5 C20_5 120.0 . . ?
C18_5 C19_5 H19_5 120.0 . . ?
C20_5 C19_5 H19_5 120.0 . . ?
C19_5 C20_5 C15_5 120.0 . . ?
C19_5 C20_5 N1_5 120.6(19) . . ?
C15_5 C20_5 N1_5 119.2(19) . . ?
C1_6 O1_6 Mo1 113.7(19) . . ?
C1_6 O2_6 Mo2 111.3(17) . . ?
C14_6 O3_6 Mo5 117.6(17) . . ?
C14_6 O4_6 Mo6 116.1(18) . . ?
C7_6 N1_6 C20_6 128(2) . . ?
C7_6 N1_6 C13_6 103.1(19) . . ?
C20_6 N1_6 C13_6 128(2) . . ?
O1_6 C1_6 O2_6 132(3) . . ?
O1_6 C1_6 C4_6 117(2) . . ?
O2_6 C1_6 C4_6 111(2) . . ?
C7_6 C2_6 C3_6 117(2) . . ?
C7_6 C2_6 C8_6 105(2) . . ?
C3_6 C2_6 C8_6 137(2) . . ?
C4_6 C3_6 C2_6 124(2) . . ?
C4_6 C3_6 H3_6 118.2 . . ?
C2_6 C3_6 H3_6 118.2 . . ?
C3_6 C4_6 C5_6 116(2) . . ?
C3_6 C4_6 C1_6 120(2) . . ?
C5_6 C4_6 C1_6 123(2) . . ?
C4_6 C5_6 C6_6 126(2) . . ?
C4_6 C5_6 H5_6 116.9 . . ?
C6_6 C5_6 H5_6 116.9 . . ?
C5_6 C6_6 C7_6 114(2) . . ?
C5_6 C6_6 H6_6 123.0 . . ?
C7_6 C6_6 H6_6 123.0 . . ?
C2_6 C7_6 N1_6 114(2) . . ?
C2_6 C7_6 C6_6 123(2) . . ?
N1_6 C7_6 C6_6 123(2) . . ?
C13_6 C8_6 C2_6 109(2) . . ?
C13_6 C8_6 C9_6 119(2) . . ?
C2_6 C8_6 C9_6 132(2) . . ?
C10_6 C9_6 C8_6 119(2) . . ?
C10_6 C9_6 H9_6 120.7 . . ?
C8_6 C9_6 H9_6 120.7 . . ?
C9_6 C10_6 C11_6 118(2) . . ?
C9_6 C10_6 C14_6 124(2) . . ?
C11_6 C10_6 C14_6 117(2) . . ?
C10_6 C11_6 C12_6 128(2) . . ?
C10_6 C11_6 H11_6 116.2 . . ?
C12_6 C11_6 H11_6 116.2 . . ?
C11_6 C12_6 C13_6 112(2) . . ?
C11_6 C12_6 H12_6 124.0 . . ?
C13_6 C12_6 H12_6 124.0 . . ?
C8_6 C13_6 C12_6 124(2) . . ?
C8_6 C13_6 N1_6 109(2) . . ?
C12_6 C13_6 N1_6 127(2) . . ?
O4_6 C14_6 O3_6 124(2) . . ?
O4_6 C14_6 C10_6 124(3) . . ?
O3_6 C14_6 C10_6 112(2) . . ?
C16_6 C15_6 C20_6 120.0 . . ?
C16_6 C15_6 H15_6 120.0 . . ?
C20_6 C15_6 H15_6 120.0 . . ?
C17_6 C16_6 C15_6 120.0 . . ?
C17_6 C16_6 H16_6 120.0 . . ?
C15_6 C16_6 H16_6 120.0 . . ?
C16_6 C17_6 C18_6 120.0 . . ?
C17_6 C18_6 C19_6 120.0 . . ?
C17_6 C18_6 H18_6 120.0 . . ?
C19_6 C18_6 H18_6 120.0 . . ?
C20_6 C19_6 C18_6 120.0 . . ?
C20_6 C19_6 H19_6 120.0 . . ?
C18_6 C19_6 H19_6 120.0 . . ?
C19_6 C20_6 C15_6 120.0 . . ?
C19_6 C20_6 N1_6 119.6(19) . . ?
C15_6 C20_6 N1_6 120.4(19) . . ?

_refine_diff_density_max         1.174
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.097



####################################################################### 
# 
# 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. 
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#######################################################################

data_eric334_sq
_database_code_depnum_ccdc_archive 'CCDC 1950221'
loop_
_audit_author_name
_audit_author_address
'Glenn Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_eric334_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_PLAT029_eric334_sq          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.956 Why?  
RESPONSE: We have opted to integrate at the highest diffraction angle,
within reason, to try to observe as much detail possible in the structure.
;
_vrf_PLAT082_eric334_sq          
;
PROBLEM: High R1 Value ..................................       0.17 Report
RESPONSE: Fobs > Fcalc suggests the data crystal was nonsingular 
however the data herein represent the best of several trials.
;
_vrf_PLAT084_eric334_sq          
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.43 Report
RESPONSE: Fobs > Fcalc suggests the data crystal was nonsingular 
however the data herein represent the best of several trials.
;
_vrf_PLAT341_eric334_sq          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0278 Ang.  
RESPONSE: Significant twinning and low resolution data contrive to  yield
low precision structures.
;
_vrf_PLAT930_eric334_sq          
;
PROBLEM: FCF-based   Twin Law ( 1-1 0)[ 1-1 0] Est.d BASF       0.17 Check 
RESPONSE: TwinRotMat analysis in Platon yielded several 2 fold-axis twin
laws. We selected (1 1 0) [1 1 0], Angle () [] =  0.18 Deg, Freq =    50,
since it had the highest number of overlaps and highest predicted
reduction in the R-value. Nr Overlap = 19756 BASF =  0.43 DEL-R =-0.107
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C260 H140 Br12 Cu12 N18 O54'
_chemical_formula_sum            'C260 H140 Br12 Cu12 N18 O54'
_chemical_formula_weight         6101.29

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'
Br Br -0.6763 1.2805 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   26.9417(14)
_cell_length_b                   26.9492(14)
_cell_length_c                   35.287(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.249(3)
_cell_angle_gamma                90
_cell_volume                     25620(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      50.41

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.791
_exptl_crystal_F_000             6052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.131
_exptl_absorpt_coefficient_mu    1.953
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5723
_exptl_absorpt_correction_T_max  0.7500
_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      180(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            131216
_diffrn_reflns_av_unetI/netI     0.1068
_diffrn_reflns_av_R_equivalents  0.1411
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.252
_diffrn_reflns_theta_max         50.864
_diffrn_reflns_theta_full        50.864
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             26848
_reflns_number_gt                19750
_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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_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          'Refined as a 2-component twin.,Twin,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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26848
_refine_ls_number_parameters     1532
_refine_ls_number_restraints     2837
_refine_ls_R_factor_all          0.1901
_refine_ls_R_factor_gt           0.1652
_refine_ls_wR_factor_ref         0.4347
_refine_ls_wR_factor_gt          0.4135
_refine_ls_goodness_of_fit_ref   1.658
_refine_ls_restrained_S_all      1.643
_refine_ls_shift/su_max          0.002
_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 -0.52789(10) 0.24371(9) 0.51097(9) 0.0559(7) Uani 1 1 d . U . . .
Cu2 Cu -0.53621(10) 0.14678(9) 0.51851(9) 0.0575(8) Uani 1 1 d . U . . .
Cu3 Cu -0.24374(10) 0.47360(10) 0.48540(9) 0.0630(8) Uani 1 1 d . U . . .
Cu4 Cu -0.14738(10) 0.46298(9) 0.47836(9) 0.0603(8) Uani 1 1 d . U . . .
Cu5 Cu -0.46930(10) 0.52187(9) 0.69575(8) 0.0551(7) Uani 1 1 d . U . . .
Cu6 Cu -0.46160(11) 0.52677(9) 0.77037(8) 0.0580(8) Uani 1 1 d . U . . .
O1 O -0.5219(6) 0.3231(5) 0.5013(5) 0.093(5) Uani 1 1 d . . . . .
O2 O -0.3228(5) 0.4812(8) 0.4899(6) 0.114(6) Uani 1 1 d . . . . .
O3 O -0.4744(8) 0.5188(7) 0.6346(4) 0.116(6) Uani 1 1 d . . . . .
N1 N -0.5434(7) 0.0685(5) 0.5289(6) 0.078(3) Uani 1 1 d . U . . .
N2 N -0.0693(6) 0.4554(6) 0.4715(5) 0.066(3) Uani 1 1 d . U . . .
N3 N -0.4595(8) 0.5287(6) 0.8326(4) 0.075(5) Uani 1 1 d . . . . .
C1 C -0.5864(9) 0.0450(7) 0.5138(8) 0.082(3) Uani 1 1 d . U . . .
H1A H -0.611187 0.064820 0.502063 0.098 Uiso 1 1 calc R U . . .
C2 C -0.5935(10) -0.0069(7) 0.5156(8) 0.084(4) Uani 1 1 d . U . . .
H2A H -0.620582 -0.024826 0.505077 0.100 Uiso 1 1 calc R U . . .
C3 C -0.5494(10) -0.0291(7) 0.5377(8) 0.085(4) Uani 1 1 d . U . . .
H3 H -0.550226 -0.063716 0.542684 0.103 Uiso 1 1 calc R U . . .
C4 C -0.5100(10) -0.0039(7) 0.5504(8) 0.086(4) Uani 1 1 d . U . . .
H4 H -0.482350 -0.021792 0.560132 0.103 Uiso 1 1 calc R U . . .
C5 C -0.5082(10) 0.0421(7) 0.5499(8) 0.084(4) Uani 1 1 d . U . . .
H5 H -0.483061 0.059157 0.563692 0.101 Uiso 1 1 calc R U . . .
C6 C -0.0410(8) 0.4928(8) 0.4524(7) 0.068(3) Uani 1 1 d . U . . .
H6 H -0.056970 0.521193 0.442022 0.082 Uiso 1 1 calc R U . . .
C7 C 0.0069(8) 0.4874(8) 0.4496(7) 0.072(3) Uani 1 1 d . U . . .
H7 H 0.025099 0.511807 0.436035 0.087 Uiso 1 1 calc R U . . .
C8 C 0.0316(9) 0.4497(8) 0.4647(7) 0.075(3) Uani 1 1 d . U . . .
H8 H 0.066820 0.449654 0.463183 0.090 Uiso 1 1 calc R U . . .
C9 C 0.0111(8) 0.4151(9) 0.4803(7) 0.074(3) Uani 1 1 d . U . . .
H9 H 0.029972 0.388646 0.490719 0.089 Uiso 1 1 calc R U . . .
C11 C -0.0439(8) 0.4149(8) 0.4828(7) 0.071(3) Uani 1 1 d . U . . .
H11 H -0.060871 0.386682 0.492317 0.086 Uiso 1 1 calc R U . . .
Br1_1 Br -0.09926(18) -0.01073(15) 0.48604(19) 0.177(2) Uani 1 1 d . U . . .
O1_1 O -0.4560(5) 0.2320(4) 0.5119(4) 0.0567(19) Uani 1 1 d . U . . .
O2_1 O -0.4642(5) 0.1480(4) 0.5210(4) 0.0555(19) Uani 1 1 d . U . . .
O3_1 O -0.2437(4) 0.4009(4) 0.4881(4) 0.0642(19) Uani 1 1 d . U . . .
O4_1 O -0.1589(4) 0.3904(4) 0.4846(4) 0.0627(19) Uani 1 1 d . U . . .
N1_1 N -0.2309(7) 0.1700(6) 0.5012(7) 0.092(2) Uani 1 1 d . U . . .
C1_1 C -0.4411(6) 0.1908(6) 0.5165(6) 0.061(2) Uani 1 1 d D U . . .
C2_1 C -0.3034(8) 0.2138(6) 0.5052(8) 0.079(2) Uani 1 1 d D U . . .
C3_1 C -0.3549(8) 0.2220(7) 0.5083(7) 0.074(3) Uani 1 1 d . U . . .
H3_1 H -0.367567 0.254888 0.508140 0.089 Uiso 1 1 calc R U . . .
C4_1 C -0.3868(6) 0.1824(7) 0.5116(7) 0.070(2) Uani 1 1 d D U . . .
C5_1 C -0.3619(8) 0.1359(7) 0.5178(7) 0.074(3) Uani 1 1 d . U . . .
H5_1 H -0.381660 0.109083 0.526509 0.088 Uiso 1 1 calc R U . . .
C6_1 C -0.3109(8) 0.1261(7) 0.5121(8) 0.078(3) Uani 1 1 d . U . . .
H6_1 H -0.297482 0.093480 0.512577 0.094 Uiso 1 1 calc R U . . .
C7_1 C -0.2826(8) 0.1667(6) 0.5058(8) 0.084(2) Uani 1 1 d D U . . .
C8_1 C -0.2612(8) 0.2482(6) 0.4979(8) 0.079(2) Uani 1 1 d D U . . .
C9_1 C -0.2576(8) 0.2993(6) 0.4948(7) 0.075(3) Uani 1 1 d D U . . .
H9_1 H -0.286420 0.319561 0.496122 0.091 Uiso 1 1 calc R U . . .
C10_1 C -0.2101(7) 0.3208(5) 0.4894(7) 0.072(2) Uani 1 1 d D U . . .
C11_1 C -0.1683(8) 0.2906(7) 0.4894(8) 0.078(3) Uani 1 1 d . U . . .
H11_1 H -0.136094 0.304707 0.487660 0.093 Uiso 1 1 calc R U . . .
C12_1 C -0.1745(8) 0.2379(8) 0.4919(8) 0.083(3) Uani 1 1 d . U . . .
H12_1 H -0.146271 0.216819 0.490459 0.099 Uiso 1 1 calc R U . . .
C13_1 C -0.2196(8) 0.2180(8) 0.4962(8) 0.085(2) Uani 1 1 d . U . . .
C14_1 C -0.2041(7) 0.3756(5) 0.4861(7) 0.066(2) Uani 1 1 d D U . . .
C15_1 C -0.1978(7) 0.0934(6) 0.5279(5) 0.113(3) Uani 1 1 d G U . . .
H15_1 H -0.217917 0.097493 0.549751 0.136 Uiso 1 1 calc R U . . .
C16_1 C -0.1656(7) 0.0533(6) 0.5254(6) 0.121(3) Uani 1 1 d G U . . .
H16_1 H -0.163729 0.029880 0.545529 0.145 Uiso 1 1 calc R U . . .
C17_1 C -0.1361(7) 0.0474(6) 0.4935(7) 0.126(3) Uani 1 1 d G U . . .
C18_1 C -0.1388(7) 0.0816(7) 0.4641(5) 0.121(3) Uani 1 1 d G U . . .
H18_1 H -0.118619 0.077547 0.442329 0.145 Uiso 1 1 calc R U . . .
C19_1 C -0.1710(7) 0.1218(6) 0.4666(5) 0.113(3) Uani 1 1 d G U . . .
H19_1 H -0.172807 0.145160 0.446551 0.136 Uiso 1 1 calc R U . . .
C20_1 C -0.2005(6) 0.1277(5) 0.4985(6) 0.106(3) Uani 1 1 d G U . . .
Br1_2 Br -0.5466(2) 0.09847(12) 0.88133(10) 0.1583(18) Uani 1 1 d . U . . .
O1_2 O -0.5253(5) 0.2458(4) 0.5682(4) 0.064(2) Uani 1 1 d . U . . .
O2_2 O -0.5389(5) 0.1640(4) 0.5725(4) 0.066(2) Uani 1 1 d . U . . .
O3_2 O -0.4756(5) 0.4496(4) 0.7031(4) 0.060(2) Uani 1 1 d . U . . .
O4_2 O -0.4620(6) 0.4514(5) 0.7658(4) 0.068(3) Uani 1 1 d . U . . .
N1_2 N -0.5093(9) 0.2252(6) 0.7431(6) 0.089(2) Uani 1 1 d . U . . .
C1_2 C -0.5294(8) 0.2049(7) 0.5874(5) 0.067(2) Uani 1 1 d D U . . .
C2_2 C -0.5093(10) 0.2560(6) 0.6851(6) 0.081(2) Uani 1 1 d D U . . .
C3_2 C -0.5150(10) 0.2533(7) 0.6433(7) 0.078(3) Uani 1 1 d . U . . .
H3_2 H -0.512740 0.281934 0.627711 0.093 Uiso 1 1 calc R U . . .
C4_2 C -0.5231(9) 0.2106(7) 0.6297(5) 0.074(2) Uani 1 1 d D U . . .
C5_2 C -0.5320(9) 0.1666(7) 0.6482(7) 0.079(3) Uani 1 1 d . U . . .
H5_2 H -0.540517 0.137111 0.634928 0.095 Uiso 1 1 calc R U . . .
C6_2 C -0.5280(10) 0.1676(8) 0.6864(7) 0.084(3) Uani 1 1 d . U . . .
H6_2 H -0.532699 0.137739 0.700206 0.100 Uiso 1 1 calc R U . . .
C7_2 C -0.5165(11) 0.2142(7) 0.7073(6) 0.084(2) Uani 1 1 d D U . . .
C8_2 C -0.4979(10) 0.2975(6) 0.7118(7) 0.082(2) Uani 1 1 d D U . . .
C9_2 C -0.4861(10) 0.3464(6) 0.7045(7) 0.079(3) Uani 1 1 d D U . . .
H9_2 H -0.483731 0.359408 0.679590 0.095 Uiso 1 1 calc R U . . .
C10_2 C -0.4773(9) 0.3771(6) 0.7393(6) 0.075(2) Uani 1 1 d D U . . .
C11_2 C -0.4743(10) 0.3532(7) 0.7764(7) 0.080(3) Uani 1 1 d . U . . .
H11A_2 H -0.464579 0.371360 0.798249 0.095 Uiso 1 1 calc R U . . .
C12_2 C -0.4855(10) 0.3052(8) 0.7785(7) 0.082(3) Uani 1 1 d . U . . .
H12A_2 H -0.484566 0.290310 0.802935 0.099 Uiso 1 1 calc R U . . .
C13_2 C -0.4993(11) 0.2731(8) 0.7463(7) 0.085(2) Uani 1 1 d . U . . .
C14_2 C -0.4698(9) 0.4333(6) 0.7366(7) 0.068(2) Uani 1 1 d D U . . .
C15_2 C -0.5623(7) 0.1695(6) 0.7810(5) 0.108(3) Uani 1 1 d G U . . .
H15_2 H -0.588458 0.174774 0.763292 0.129 Uiso 1 1 calc R U . . .
C16_2 C -0.5704(7) 0.1405(6) 0.8130(5) 0.113(3) Uani 1 1 d G U . . .
H16_2 H -0.602077 0.126006 0.817119 0.136 Uiso 1 1 calc R U . . .
C17_2 C -0.5322(8) 0.1328(6) 0.8389(4) 0.118(3) Uani 1 1 d G U . . .
C18_2 C -0.4859(7) 0.1540(6) 0.8328(5) 0.115(3) Uani 1 1 d G U . . .
H18_2 H -0.459768 0.148711 0.850551 0.138 Uiso 1 1 calc R U . . .
C19_2 C -0.4778(6) 0.1830(6) 0.8009(5) 0.107(3) Uani 1 1 d G U . . .
H19_2 H -0.446148 0.197479 0.796724 0.129 Uiso 1 1 calc R U . . .
C20_2 C -0.5160(8) 0.1907(6) 0.7749(4) 0.100(3) Uani 1 1 d G U . . .
Br1_3 Br -1.00950(15) 0.09394(17) 0.50137(17) 0.171(2) Uani 1 1 d . U . . .
O1_3 O -0.6006(5) 0.2421(4) 0.5148(4) 0.0584(19) Uani 1 1 d . U . . .
O2_3 O -0.6071(4) 0.1597(4) 0.5135(4) 0.0564(19) Uani 1 1 d . U . . .
O3_3 O -0.7696(4) 0.4535(4) 0.5196(4) 0.061(3) Uani 1 1 d . U . . .
O4_3 O -0.8544(4) 0.4635(4) 0.5229(4) 0.063(3) Uani 1 1 d . U . . .
N1_3 N -0.8319(6) 0.2287(7) 0.5162(6) 0.082(2) Uani 1 1 d . U . . .
C1_3 C -0.6248(6) 0.2031(7) 0.5128(6) 0.060(2) Uani 1 1 d D U . . .
C2_3 C -0.7530(7) 0.2571(6) 0.5139(7) 0.070(2) Uani 1 1 d D U . . .
C3_3 C -0.7019(7) 0.2549(7) 0.5126(7) 0.067(2) Uani 1 1 d . U . . .
H3_3 H -0.682328 0.284213 0.511528 0.081 Uiso 1 1 calc R U . . .
C4_3 C -0.6810(6) 0.2096(7) 0.5129(7) 0.064(2) Uani 1 1 d D U . . .
C5_3 C -0.7104(8) 0.1667(7) 0.5115(7) 0.067(3) Uani 1 1 d . U . . .
H5_3 H -0.694677 0.135306 0.509320 0.080 Uiso 1 1 calc R U . . .
C6_3 C -0.7612(8) 0.1687(7) 0.5131(7) 0.070(3) Uani 1 1 d . U . . .
H6_3 H -0.780308 0.139125 0.514065 0.084 Uiso 1 1 calc R U . . .
C7_3 C -0.7856(7) 0.2176(7) 0.5132(7) 0.075(2) Uani 1 1 d D U . . .
C8_3 C -0.7870(7) 0.3006(6) 0.5162(7) 0.070(2) Uani 1 1 d D U . . .
C9_3 C -0.7806(7) 0.3516(6) 0.5183(7) 0.066(2) Uani 1 1 d D U . . .
H9_3 H -0.747979 0.365065 0.518390 0.079 Uiso 1 1 calc R U . . .
C10_3 C -0.8211(6) 0.3832(5) 0.5204(7) 0.064(2) Uani 1 1 d D U . . .
C11_3 C -0.8672(7) 0.3639(7) 0.5221(7) 0.066(3) Uani 1 1 d . U . . .
H11_3 H -0.894643 0.385804 0.524013 0.079 Uiso 1 1 calc R U . . .
C12_3 C -0.8764(7) 0.3113(7) 0.5213(7) 0.070(3) Uani 1 1 d . U . . .
H12_3 H -0.908494 0.296835 0.523129 0.084 Uiso 1 1 calc R U . . .
C13_3 C -0.8314(7) 0.2831(8) 0.5172(7) 0.075(2) Uani 1 1 d . U . . .
C14_3 C -0.8126(7) 0.4382(5) 0.5212(7) 0.062(2) Uani 1 1 d D U . . .
C15_3 C -0.8860(6) 0.1732(7) 0.4824(5) 0.111(3) Uani 1 1 d G U . . .
H15_3 H -0.864216 0.175856 0.461343 0.134 Uiso 1 1 calc R U . . .
C16_3 C -0.9283(7) 0.1439(7) 0.4798(5) 0.119(3) Uani 1 1 d G U . . .
H16_3 H -0.935491 0.126532 0.456971 0.143 Uiso 1 1 calc R U . . .
C17_3 C -0.9601(6) 0.1400(7) 0.5105(7) 0.125(3) Uani 1 1 d G U . . .
C18_3 C -0.9496(6) 0.1654(8) 0.5439(6) 0.120(3) Uani 1 1 d G U . . .
H18_3 H -0.971332 0.162754 0.564919 0.144 Uiso 1 1 calc R U . . .
C19_3 C -0.9072(7) 0.1947(7) 0.5465(5) 0.112(3) Uani 1 1 d G U . . .
H19_3 H -0.900057 0.212079 0.569291 0.134 Uiso 1 1 calc R U . . .
C20_3 C -0.8754(5) 0.1986(6) 0.5157(6) 0.101(3) Uani 1 1 d G U . . .
Br1_4 Br -0.47069(12) 0.00931(11) 0.17282(10) 0.1074(11) Uani 1 1 d . U . . .
O1_4 O -0.5307(5) 0.2278(4) 0.4560(4) 0.0581(19) Uani 1 1 d . U . . .
O2_4 O -0.5310(5) 0.1446(4) 0.4632(4) 0.0561(18) Uani 1 1 d . U . . .
O3_4 O -0.5365(5) 0.4050(4) 0.3025(3) 0.060(3) Uani 1 1 d . U . . .
O4_4 O -0.5331(5) 0.3999(4) 0.2380(4) 0.064(3) Uani 1 1 d . U . . .
N1_4 N -0.5067(7) 0.1758(6) 0.2845(5) 0.075(2) Uani 1 1 d . U . . .
C1_4 C -0.5301(7) 0.1850(6) 0.4436(5) 0.059(2) Uani 1 1 d D U . . .
C2_4 C -0.5228(8) 0.2180(6) 0.3414(6) 0.068(2) Uani 1 1 d D U . . .
C3_4 C -0.5269(8) 0.2215(6) 0.3802(6) 0.063(2) Uani 1 1 d . U . . .
H3A_4 H -0.531660 0.252884 0.391920 0.075 Uiso 1 1 calc R U . . .
C4_4 C -0.5242(8) 0.1796(6) 0.4015(5) 0.062(2) Uani 1 1 d D U . . .
C5_4 C -0.5199(8) 0.1349(6) 0.3856(6) 0.066(3) Uani 1 1 d . U . . .
H5_4 H -0.524920 0.106491 0.401096 0.079 Uiso 1 1 calc R U . . .
C6_4 C -0.5087(9) 0.1278(7) 0.3483(6) 0.069(3) Uani 1 1 d . U . . .
H6_4 H -0.498391 0.096436 0.338793 0.082 Uiso 1 1 calc R U . . .
C7_4 C -0.5139(9) 0.1729(6) 0.3229(6) 0.071(2) Uani 1 1 d D U . . .
C8_4 C -0.5236(9) 0.2509(5) 0.3086(6) 0.068(2) Uani 1 1 d D U . . .
C9_4 C -0.5270(8) 0.3022(5) 0.3070(6) 0.067(2) Uani 1 1 d D U . . .
H9_4 H -0.530217 0.320225 0.329991 0.080 Uiso 1 1 calc R U . . .
C10_4 C -0.5260(8) 0.3283(6) 0.2728(6) 0.066(2) Uani 1 1 d D U . . .
C11_4 C -0.5211(9) 0.2980(7) 0.2384(6) 0.068(3) Uani 1 1 d . U . . .
H11_4 H -0.521800 0.313591 0.214281 0.082 Uiso 1 1 calc R U . . .
C12_4 C -0.5154(9) 0.2470(7) 0.2407(7) 0.073(3) Uani 1 1 d . U . . .
H12_4 H -0.511940 0.227123 0.218621 0.087 Uiso 1 1 calc R U . . .
C13_4 C -0.5149(9) 0.2265(7) 0.2759(7) 0.073(2) Uani 1 1 d . U . . .
C14_4 C -0.5349(8) 0.3821(6) 0.2701(6) 0.063(2) Uani 1 1 d D U . . .
C15_4 C -0.5324(5) 0.1271(5) 0.2288(4) 0.084(3) Uani 1 1 d G U . . .
H15_4 H -0.560423 0.148221 0.225999 0.101 Uiso 1 1 calc R U . . .
C16_4 C -0.5239(5) 0.0895(5) 0.2027(4) 0.087(3) Uani 1 1 d G U . . .
H16_4 H -0.546091 0.084923 0.181992 0.105 Uiso 1 1 calc R U . . .
C17_4 C -0.4829(6) 0.0586(5) 0.2068(4) 0.087(3) Uani 1 1 d G U . . .
C18_4 C -0.4505(5) 0.0653(5) 0.2371(4) 0.085(3) Uani 1 1 d G U . . .
H18_4 H -0.422464 0.044189 0.239981 0.102 Uiso 1 1 calc R U . . .
C19_4 C -0.4590(5) 0.1029(5) 0.2633(4) 0.083(3) Uani 1 1 d G U . . .
H19_4 H -0.436796 0.107486 0.283989 0.100 Uiso 1 1 calc R U . . .
C20_4 C -0.5000(6) 0.1338(4) 0.2591(4) 0.079(2) Uani 1 1 d G U . . .
Br1_5 Br 0.00966(18) 0.52453(13) 0.81736(15) 0.1553(16) Uani 1 1 d . U . . .
O1_5 O -0.2299(5) 0.4789(5) 0.5401(4) 0.068(2) Uani 1 1 d . U . . .
O2_5 O -0.1472(4) 0.4679(5) 0.5350(4) 0.067(3) Uani 1 1 d . U . . .
O3_5 O -0.3963(5) 0.5191(4) 0.6985(4) 0.0559(19) Uani 1 1 d . U . . .
O4_5 O -0.3921(5) 0.5284(4) 0.7626(4) 0.0603(19) Uani 1 1 d . U . . .
N1_5 N -0.1663(7) 0.5159(7) 0.7087(7) 0.082(2) Uani 1 1 d . U . . .
C1_5 C -0.1865(7) 0.4756(7) 0.5537(6) 0.069(2) Uani 1 1 d D U . . .
C2_5 C -0.2109(6) 0.5047(7) 0.6559(7) 0.074(2) Uani 1 1 d D U . . .
C3_5 C -0.2188(8) 0.4927(7) 0.6158(7) 0.072(2) Uani 1 1 d . U . . .
H3_5 H -0.250923 0.490884 0.604706 0.087 Uiso 1 1 calc R U . . .
C4_5 C -0.1760(7) 0.4842(7) 0.5951(6) 0.071(2) Uani 1 1 d D U . . .
C5_5 C -0.1317(8) 0.4864(7) 0.6124(8) 0.073(3) Uani 1 1 d . U . . .
H5_5 H -0.103725 0.479294 0.597045 0.087 Uiso 1 1 calc R U . . .
C6_5 C -0.1225(8) 0.4968(7) 0.6467(8) 0.075(3) Uani 1 1 d . U . . .
H6_5 H -0.089210 0.499135 0.655521 0.090 Uiso 1 1 calc R U . . .
C7_5 C -0.1629(7) 0.5048(8) 0.6719(7) 0.076(2) Uani 1 1 d D U . . .
C8_5 C -0.2427(6) 0.5150(8) 0.6861(7) 0.073(2) Uani 1 1 d D U . . .
C9_5 C -0.2948(6) 0.5183(7) 0.6912(7) 0.071(2) Uani 1 1 d D U . . .
H9_5 H -0.314550 0.517651 0.668815 0.086 Uiso 1 1 calc R U . . .
C10_5 C -0.3180(6) 0.5222(7) 0.7225(7) 0.069(2) Uani 1 1 d D U . . .
C11_5 C -0.2862(8) 0.5322(7) 0.7567(7) 0.074(3) Uani 1 1 d . U . . .
H11_5 H -0.301422 0.539990 0.780131 0.089 Uiso 1 1 calc R U . . .
C12_5 C -0.2345(8) 0.5303(7) 0.7545(7) 0.076(3) Uani 1 1 d . U . . .
H12_5 H -0.214053 0.534995 0.776205 0.091 Uiso 1 1 calc R U . . .
C13_5 C -0.2137(8) 0.5207(8) 0.7175(8) 0.077(2) Uani 1 1 d . U . . .
C14_5 C -0.3733(6) 0.5247(7) 0.7300(7) 0.062(2) Uani 1 1 d D U . . .
C15_5 C -0.0868(7) 0.5524(6) 0.7282(5) 0.100(3) Uani 1 1 d G U . . .
H15_5 H -0.088659 0.574463 0.707194 0.119 Uiso 1 1 calc R U . . .
C16_5 C -0.0460(6) 0.5539(6) 0.7524(6) 0.106(3) Uani 1 1 d G U . . .
H16_5 H -0.019961 0.576999 0.747951 0.127 Uiso 1 1 calc R U . . .
C17_5 C -0.0432(6) 0.5217(6) 0.7831(5) 0.110(3) Uani 1 1 d G U . . .
C18_5 C -0.0813(7) 0.4880(6) 0.7895(5) 0.107(3) Uani 1 1 d G U . . .
H18_5 H -0.079370 0.465920 0.810510 0.128 Uiso 1 1 calc R U . . .
C19_5 C -0.1221(6) 0.4864(5) 0.7653(5) 0.101(3) Uani 1 1 d G U . . .
H19_5 H -0.148068 0.463383 0.769754 0.121 Uiso 1 1 calc R U . . .
C20_5 C -0.1248(5) 0.5187(6) 0.7346(5) 0.093(3) Uani 1 1 d G U . . .
Br1_6 Br -0.10312(18) 0.4731(3) 0.11474(14) 0.224(3) Uani 1 1 d . U . . .
O1_6 O -0.2457(5) 0.4677(5) 0.4290(4) 0.066(3) Uani 1 1 d . U . . .
O2_6 O -0.1630(5) 0.4633(4) 0.4247(4) 0.0656(19) Uani 1 1 d . U . . .
O3_6 O -0.4589(5) 0.4773(5) 0.2975(4) 0.067(3) Uani 1 1 d . U . . .
O4_6 O -0.4665(5) 0.4759(5) 0.2313(4) 0.063(3) Uani 1 1 d . U . . .
N1_6 N -0.2334(7) 0.4699(8) 0.2520(6) 0.094(2) Uani 1 1 d . U . . .
C1_6 C -0.2059(7) 0.4650(7) 0.4102(6) 0.069(2) Uani 1 1 d D U . . .
C2_6 C -0.2636(7) 0.4702(9) 0.3108(7) 0.080(2) Uani 1 1 d D U . . .
C3_6 C -0.2560(8) 0.4692(8) 0.3517(7) 0.075(3) Uani 1 1 d . U . . .
H3A_6 H -0.284796 0.469804 0.367205 0.090 Uiso 1 1 calc R U . . .
C4_6 C -0.2146(7) 0.4676(8) 0.3684(6) 0.073(2) Uani 1 1 d D U . . .
C5_6 C -0.1702(8) 0.4650(8) 0.3455(7) 0.076(3) Uani 1 1 d . U . . .
H5_6 H -0.138846 0.463367 0.357811 0.091 Uiso 1 1 calc R U . . .
C6_6 C -0.1718(8) 0.4650(9) 0.3062(7) 0.079(3) Uani 1 1 d . U . . .
H6_6 H -0.142991 0.461771 0.290906 0.095 Uiso 1 1 calc R U . . .
C7_6 C -0.2192(7) 0.4700(9) 0.2911(7) 0.083(2) Uani 1 1 d D U . . .
C8_6 C -0.3045(6) 0.4737(9) 0.2879(7) 0.082(2) Uani 1 1 d D U . . .
C9_6 C -0.3557(6) 0.4745(9) 0.2908(7) 0.079(3) Uani 1 1 d D U . . .
H9_6 H -0.370793 0.475393 0.315051 0.095 Uiso 1 1 calc R U . . .
C10_6 C -0.3848(6) 0.4741(9) 0.2588(7) 0.078(2) Uani 1 1 d D U . . .
C11_6 C -0.3619(9) 0.4752(9) 0.2269(8) 0.082(3) Uani 1 1 d . U . . .
H11_6 H -0.383908 0.475704 0.205782 0.099 Uiso 1 1 calc R U . . .
C12_6 C -0.3174(9) 0.4756(10) 0.2172(8) 0.088(3) Uani 1 1 d . U . . .
H12_6 H -0.305655 0.478564 0.191985 0.105 Uiso 1 1 calc R U . . .
C13_6 C -0.2864(9) 0.4709(10) 0.2506(8) 0.088(2) Uani 1 1 d . U . . .
C14_6 C -0.4402(6) 0.4783(8) 0.2627(7) 0.069(2) Uani 1 1 d D U . . .
C15_6 C -0.1849(8) 0.5165(7) 0.2065(6) 0.120(3) Uani 1 1 d G U . . .
H15_6 H -0.194806 0.546598 0.218217 0.144 Uiso 1 1 calc R U . . .
C16_6 C -0.1571(8) 0.5177(7) 0.1734(6) 0.127(4) Uani 1 1 d G U . . .
H16_6 H -0.148140 0.548593 0.162463 0.153 Uiso 1 1 calc R U . . .
C17_6 C -0.1426(8) 0.4736(8) 0.1562(5) 0.132(3) Uani 1 1 d G U . . .
C18_6 C -0.1558(8) 0.4284(7) 0.1722(6) 0.128(4) Uani 1 1 d G U . . .
H18_6 H -0.145803 0.398240 0.160478 0.154 Uiso 1 1 calc R U . . .
C19_6 C -0.1835(8) 0.4272(7) 0.2053(6) 0.121(3) Uani 1 1 d G U . . .
H19_6 H -0.192469 0.396244 0.216231 0.145 Uiso 1 1 calc R U . . .
C20_6 C -0.1980(8) 0.4712(8) 0.2225(5) 0.112(3) Uani 1 1 d G U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1_1 1.963(13) . ?
Cu1 O1_3 1.965(12) . ?
Cu1 O1_4 1.989(14) . ?
Cu1 O1_2 2.020(15) . ?
Cu1 O1 2.172(13) . ?
Cu1 Cu2 2.635(3) . ?
Cu2 O2_3 1.949(13) . ?
Cu2 O2_4 1.959(13) . ?
Cu2 O2_2 1.964(14) . ?
Cu2 O2_1 1.943(13) . ?
Cu2 N1 2.150(14) . ?
Cu3 O3_1 1.963(12) . ?
Cu3 O1_5 1.971(17) . ?
Cu3 O1_6 1.996(15) . ?
Cu3 O3_3 2.006(12) 3_466 ?
Cu3 O2 2.146(14) . ?
Cu3 Cu4 2.625(4) . ?
Cu4 O2_6 1.939(16) . ?
Cu4 O4_3 1.983(12) 3_466 ?
Cu4 O4_1 1.992(11) . ?
Cu4 O2_5 2.002(16) . ?
Cu4 N2 2.128(15) . ?
Cu5 O3_6 1.950(13) 3_466 ?
Cu5 O3_2 1.972(12) . ?
Cu5 O3_5 1.969(13) . ?
Cu5 O3_4 1.979(12) 3_466 ?
Cu5 O3 2.163(16) . ?
Cu5 Cu6 2.644(4) . ?
Cu6 O4_5 1.894(13) . ?
Cu6 O4_6 1.938(14) 3_466 ?
Cu6 O4_4 2.003(12) 3_466 ?
Cu6 O4_2 2.036(13) . ?
Cu6 N3 2.198(16) . ?
N1 C5 1.40(3) . ?
N1 C1 1.42(3) . ?
N2 C11 1.35(3) . ?
N2 C6 1.43(3) . ?
C1 C2 1.41(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.54(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.34(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.24(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.30(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.32(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.22(3) . ?
C8 H8 0.9500 . ?
C9 C11 1.48(3) . ?
C9 H9 0.9500 . ?
C11 H11 0.9500 . ?
Br1_1 C17_1 1.873(12) . ?
O1_1 C1_1 1.190(19) . ?
O2_1 C1_1 1.32(2) . ?
O3_1 C14_1 1.27(2) . ?
O4_1 C14_1 1.28(2) . ?
N1_1 C13_1 1.34(3) . ?
N1_1 C7_1 1.41(3) . ?
N1_1 C20_1 1.41(2) . ?
C1_1 C4_1 1.491(13) . ?
C2_1 C7_1 1.385(12) . ?
C2_1 C3_1 1.41(3) . ?
C2_1 C8_1 1.49(3) . ?
C3_1 C4_1 1.37(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.44(3) . ?
C5_1 C6_1 1.42(3) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.35(3) . ?
C6_1 H6_1 0.9500 . ?
C8_1 C9_1 1.384(12) . ?
C8_1 C13_1 1.39(3) . ?
C9_1 C10_1 1.42(3) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.39(3) . ?
C10_1 C14_1 1.491(13) . ?
C11_1 C12_1 1.43(3) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.34(3) . ?
C12_1 H12_1 0.9500 . ?
C15_1 C16_1 1.3900 . ?
C15_1 C20_1 1.3900 . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.3900 . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.3900 . ?
C18_1 C19_1 1.3900 . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.3900 . ?
C19_1 H19_1 0.9500 . ?
Br1_2 C17_2 1.804(12) . ?
O1_2 C1_2 1.30(2) . ?
O2_2 C1_2 1.25(2) . ?
O3_2 C14_2 1.27(3) . ?
O4_2 C14_2 1.16(2) . ?
N1_2 C7_2 1.31(3) . ?
N1_2 C13_2 1.32(3) . ?
N1_2 C20_2 1.47(2) . ?
C1_2 C4_2 1.506(13) . ?
C2_2 C7_2 1.387(12) . ?
C2_2 C3_2 1.49(3) . ?
C2_2 C8_2 1.49(3) . ?
C3_2 C4_2 1.27(3) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.38(3) . ?
C5_2 C6_2 1.35(3) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.49(3) . ?
C6_2 H6_2 0.9500 . ?
C8_2 C9_2 1.379(12) . ?
C8_2 C13_2 1.38(3) . ?
C9_2 C10_2 1.50(3) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.46(3) . ?
C10_2 C14_2 1.531(13) . ?
C11_2 C12_2 1.33(3) . ?
C11_2 H11A_2 0.9500 . ?
C12_2 C13_2 1.47(3) . ?
C12_2 H12A_2 0.9500 . ?
C15_2 C16_2 1.3900 . ?
C15_2 C20_2 1.3900 . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.3900 . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.3900 . ?
C18_2 C19_2 1.3900 . ?
C18_2 H18_2 0.9500 . ?
C19_2 C20_2 1.3900 . ?
C19_2 H19_2 0.9500 . ?
Br1_3 C17_3 1.847(14) . ?
O1_3 C1_3 1.24(2) . ?
O2_3 C1_3 1.26(2) . ?
O3_3 C14_3 1.23(2) . ?
O4_3 C14_3 1.32(2) . ?
N1_3 C7_3 1.29(2) . ?
N1_3 C20_3 1.43(2) . ?
N1_3 C13_3 1.47(3) . ?
C1_3 C4_3 1.526(13) . ?
C2_3 C3_3 1.38(3) . ?
C2_3 C7_3 1.379(12) . ?
C2_3 C8_3 1.49(3) . ?
C3_3 C4_3 1.35(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.40(3) . ?
C5_3 C6_3 1.37(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.47(3) . ?
C6_3 H6_3 0.9500 . ?
C8_3 C13_3 1.29(3) . ?
C8_3 C9_3 1.387(12) . ?
C9_3 C10_3 1.39(2) . ?
C9_3 H9_3 0.9500 . ?
C10_3 C11_3 1.35(3) . ?
C10_3 C14_3 1.499(13) . ?
C11_3 C12_3 1.44(3) . ?
C11_3 H11_3 0.9500 . ?
C12_3 C13_3 1.44(3) . ?
C12_3 H12_3 0.9500 . ?
C15_3 C16_3 1.3900 . ?
C15_3 C20_3 1.3900 . ?
C15_3 H15_3 0.9500 . ?
C16_3 C17_3 1.3900 . ?
C16_3 H16_3 0.9500 . ?
C17_3 C18_3 1.3900 . ?
C18_3 C19_3 1.3900 . ?
C18_3 H18_3 0.9500 . ?
C19_3 C20_3 1.3900 . ?
C19_3 H19_3 0.9500 . ?
Br1_4 C17_4 1.822(9) . ?
O1_4 C1_4 1.234(19) . ?
O2_4 C1_4 1.29(2) . ?
O3_4 C14_4 1.30(2) . ?
O4_4 C14_4 1.23(2) . ?
N1_4 C7_4 1.37(3) . ?
N1_4 C13_4 1.42(3) . ?
N1_4 C20_4 1.455(18) . ?
C1_4 C4_4 1.500(13) . ?
C2_4 C3_4 1.38(3) . ?
C2_4 C7_4 1.404(12) . ?
C2_4 C8_4 1.46(3) . ?
C3_4 C4_4 1.36(3) . ?
C3_4 H3A_4 0.9500 . ?
C4_4 C5_4 1.33(2) . ?
C5_4 C6_4 1.37(3) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C7_4 1.52(3) . ?
C6_4 H6_4 0.9500 . ?
C8_4 C13_4 1.35(3) . ?
C8_4 C9_4 1.386(12) . ?
C9_4 C10_4 1.40(3) . ?
C9_4 H9_4 0.9500 . ?
C10_4 C14_4 1.474(13) . ?
C10_4 C11_4 1.47(3) . ?
C11_4 C12_4 1.39(3) . ?
C11_4 H11_4 0.9500 . ?
C12_4 C13_4 1.36(3) . ?
C12_4 H12_4 0.9500 . ?
C15_4 C16_4 1.3900 . ?
C15_4 C20_4 1.3900 . ?
C15_4 H15_4 0.9500 . ?
C16_4 C17_4 1.3900 . ?
C16_4 H16_4 0.9500 . ?
C17_4 C18_4 1.3900 . ?
C18_4 C19_4 1.3900 . ?
C18_4 H18_4 0.9500 . ?
C19_4 C20_4 1.3900 . ?
C19_4 H19_4 0.9500 . ?
Br1_5 C17_5 1.867(14) . ?
O1_5 C1_5 1.26(2) . ?
O2_5 C1_5 1.27(2) . ?
O3_5 C14_5 1.28(2) . ?
O4_5 C14_5 1.26(2) . ?
N1_5 C13_5 1.32(3) . ?
N1_5 C7_5 1.34(3) . ?
N1_5 C20_5 1.44(3) . ?
C1_5 C4_5 1.507(14) . ?
C2_5 C8_5 1.40(3) . ?
C2_5 C7_5 1.408(13) . ?
C2_5 C3_5 1.47(3) . ?
C3_5 C4_5 1.39(3) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.34(3) . ?
C5_5 C6_5 1.27(3) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C7_5 1.43(3) . ?
C6_5 H6_5 0.9500 . ?
C8_5 C13_5 1.36(3) . ?
C8_5 C9_5 1.418(12) . ?
C9_5 C10_5 1.28(3) . ?
C9_5 H9_5 0.9500 . ?
C10_5 C11_5 1.50(3) . ?
C10_5 C14_5 1.515(13) . ?
C11_5 C12_5 1.40(3) . ?
C11_5 H11_5 0.9500 . ?
C12_5 C13_5 1.44(3) . ?
C12_5 H12_5 0.9500 . ?
C15_5 C16_5 1.3900 . ?
C15_5 C20_5 1.3900 . ?
C15_5 H15_5 0.9500 . ?
C16_5 C17_5 1.3900 . ?
C16_5 H16_5 0.9500 . ?
C17_5 C18_5 1.3900 . ?
C18_5 C19_5 1.3900 . ?
C18_5 H18_5 0.9500 . ?
C19_5 C20_5 1.3900 . ?
C19_5 H19_5 0.9500 . ?
Br1_6 C17_6 1.813(12) . ?
O1_6 C1_6 1.27(2) . ?
O2_6 C1_6 1.26(2) . ?
O3_6 C14_6 1.33(2) . ?
O4_6 C14_6 1.31(3) . ?
N1_6 C13_6 1.43(3) . ?
N1_6 C20_6 1.42(2) . ?
N1_6 C7_6 1.43(3) . ?
C1_6 C4_6 1.496(13) . ?
C2_6 C7_6 1.388(12) . ?
C2_6 C8_6 1.37(3) . ?
C2_6 C3_6 1.46(3) . ?
C3_6 C4_6 1.26(3) . ?
C3_6 H3A_6 0.9500 . ?
C4_6 C5_6 1.45(3) . ?
C5_6 C6_6 1.39(3) . ?
C5_6 H5_6 0.9500 . ?
C6_6 C7_6 1.39(3) . ?
C6_6 H6_6 0.9500 . ?
C8_6 C9_6 1.384(13) . ?
C8_6 C13_6 1.41(3) . ?
C9_6 C10_6 1.37(3) . ?
C9_6 H9_6 0.9500 . ?
C10_6 C11_6 1.29(3) . ?
C10_6 C14_6 1.503(13) . ?
C11_6 C12_6 1.25(3) . ?
C11_6 H11_6 0.9500 . ?
C12_6 C13_6 1.45(4) . ?
C12_6 H12_6 0.9500 . ?
C15_6 C16_6 1.3900 . ?
C15_6 C20_6 1.3900 . ?
C15_6 H15_6 0.9500 . ?
C16_6 C17_6 1.3900 . ?
C16_6 H16_6 0.9500 . ?
C17_6 C18_6 1.3900 . ?
C18_6 C19_6 1.3900 . ?
C18_6 H18_6 0.9500 . ?
C19_6 C20_6 1.3900 . ?
C19_6 H19_6 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_1 Cu1 O1_3 168.4(5) . . ?
O1_1 Cu1 O1_4 90.9(5) . . ?
O1_3 Cu1 O1_4 91.6(5) . . ?
O1_1 Cu1 O1_2 87.5(6) . . ?
O1_3 Cu1 O1_2 87.9(6) . . ?
O1_4 Cu1 O1_2 169.1(5) . . ?
O1_1 Cu1 O1 95.0(5) . . ?
O1_3 Cu1 O1 96.1(5) . . ?
O1_4 Cu1 O1 93.5(6) . . ?
O1_2 Cu1 O1 97.3(6) . . ?
O1_1 Cu1 Cu2 85.6(3) . . ?
O1_3 Cu1 Cu2 83.5(3) . . ?
O1_4 Cu1 Cu2 83.2(3) . . ?
O1_2 Cu1 Cu2 85.9(3) . . ?
O1 Cu1 Cu2 176.7(5) . . ?
O2_3 Cu2 O2_4 89.4(5) . . ?
O2_3 Cu2 O2_2 90.3(6) . . ?
O2_4 Cu2 O2_2 167.9(5) . . ?
O2_3 Cu2 O2_1 168.4(5) . . ?
O2_4 Cu2 O2_1 88.3(5) . . ?
O2_2 Cu2 O2_1 89.6(6) . . ?
O2_3 Cu2 N1 95.8(6) . . ?
O2_4 Cu2 N1 98.5(6) . . ?
O2_2 Cu2 N1 93.6(6) . . ?
O2_1 Cu2 N1 95.7(6) . . ?
O2_3 Cu2 Cu1 84.1(3) . . ?
O2_4 Cu2 Cu1 85.6(3) . . ?
O2_2 Cu2 Cu1 82.3(4) . . ?
O2_1 Cu2 Cu1 84.4(3) . . ?
N1 Cu2 Cu1 175.9(5) . . ?
O3_1 Cu3 O1_5 91.4(6) . . ?
O3_1 Cu3 O1_6 88.2(6) . . ?
O1_5 Cu3 O1_6 170.6(5) . . ?
O3_1 Cu3 O3_3 169.4(5) . 3_466 ?
O1_5 Cu3 O3_3 89.0(6) . 3_466 ?
O1_6 Cu3 O3_3 89.6(5) . 3_466 ?
O3_1 Cu3 O2 95.3(6) . . ?
O1_5 Cu3 O2 96.0(7) . . ?
O1_6 Cu3 O2 93.5(7) . . ?
O3_3 Cu3 O2 95.2(6) 3_466 . ?
O3_1 Cu3 Cu4 84.0(3) . . ?
O1_5 Cu3 Cu4 85.3(4) . . ?
O1_6 Cu3 Cu4 85.3(4) . . ?
O3_3 Cu3 Cu4 85.5(3) 3_466 . ?
O2 Cu3 Cu4 178.6(7) . . ?
O2_6 Cu4 O4_3 88.8(6) . 3_466 ?
O2_6 Cu4 O4_1 94.5(6) . . ?
O4_3 Cu4 O4_1 170.9(5) 3_466 . ?
O2_6 Cu4 O2_5 166.9(5) . . ?
O4_3 Cu4 O2_5 87.5(6) 3_466 . ?
O4_1 Cu4 O2_5 87.4(6) . . ?
O2_6 Cu4 N2 95.7(6) . . ?
O4_3 Cu4 N2 94.0(5) 3_466 . ?
O4_1 Cu4 N2 94.1(6) . . ?
O2_5 Cu4 N2 97.0(6) . . ?
O2_6 Cu4 Cu3 83.2(4) . . ?
O4_3 Cu4 Cu3 85.2(3) 3_466 . ?
O4_1 Cu4 Cu3 86.7(3) . . ?
O2_5 Cu4 Cu3 84.0(4) . . ?
N2 Cu4 Cu3 178.7(5) . . ?
O3_6 Cu5 O3_2 84.9(5) 3_466 . ?
O3_6 Cu5 O3_5 170.1(6) 3_466 . ?
O3_2 Cu5 O3_5 92.4(5) . . ?
O3_6 Cu5 O3_4 93.6(5) 3_466 3_466 ?
O3_2 Cu5 O3_4 170.6(5) . 3_466 ?
O3_5 Cu5 O3_4 87.6(5) . 3_466 ?
O3_6 Cu5 O3 93.6(7) 3_466 . ?
O3_2 Cu5 O3 95.1(7) . . ?
O3_5 Cu5 O3 96.1(7) . . ?
O3_4 Cu5 O3 94.2(6) 3_466 . ?
O3_6 Cu5 Cu6 87.2(4) 3_466 . ?
O3_2 Cu5 Cu6 85.7(4) . . ?
O3_5 Cu5 Cu6 83.0(4) . . ?
O3_4 Cu5 Cu6 85.0(4) 3_466 . ?
O3 Cu5 Cu6 178.9(6) . . ?
O4_5 Cu6 O4_6 169.9(6) . 3_466 ?
O4_5 Cu6 O4_4 91.5(5) . 3_466 ?
O4_6 Cu6 O4_4 87.8(6) 3_466 3_466 ?
O4_5 Cu6 O4_2 90.9(5) . . ?
O4_6 Cu6 O4_2 87.4(6) 3_466 . ?
O4_4 Cu6 O4_2 166.3(6) 3_466 . ?
O4_5 Cu6 N3 97.0(7) . . ?
O4_6 Cu6 N3 93.1(7) 3_466 . ?
O4_4 Cu6 N3 97.2(6) 3_466 . ?
O4_2 Cu6 N3 95.9(6) . . ?
O4_5 Cu6 Cu5 86.0(4) . . ?
O4_6 Cu6 Cu5 83.9(4) 3_466 . ?
O4_4 Cu6 Cu5 84.1(4) 3_466 . ?
O4_2 Cu6 Cu5 82.6(4) . . ?
N3 Cu6 Cu5 176.6(6) . . ?
C5 N1 C1 121.4(16) . . ?
C5 N1 Cu2 122.0(15) . . ?
C1 N1 Cu2 116.6(15) . . ?
C11 N2 C6 116.0(16) . . ?
C11 N2 Cu4 123.1(13) . . ?
C6 N2 Cu4 120.9(13) . . ?
N1 C1 C2 122(2) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C1 C2 C3 108(2) . . ?
C1 C2 H2A 126.2 . . ?
C3 C2 H2A 126.2 . . ?
C4 C3 C2 126(2) . . ?
C4 C3 H3 117.2 . . ?
C2 C3 H3 117.2 . . ?
C5 C4 C3 122(3) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 N1 119(3) . . ?
C4 C5 H5 120.3 . . ?
N1 C5 H5 120.3 . . ?
C7 C6 N2 119(2) . . ?
C7 C6 H6 120.5 . . ?
N2 C6 H6 120.5 . . ?
C6 C7 C8 123(2) . . ?
C6 C7 H7 118.3 . . ?
C8 C7 H7 118.3 . . ?
C9 C8 C7 123(2) . . ?
C9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C8 C9 C11 119(2) . . ?
C8 C9 H9 120.5 . . ?
C11 C9 H9 120.5 . . ?
N2 C11 C9 119.0(19) . . ?
N2 C11 H11 120.5 . . ?
C9 C11 H11 120.5 . . ?
C1_1 O1_1 Cu1 119.0(10) . . ?
C1_1 O2_1 Cu2 118.8(10) . . ?
C14_1 O3_1 Cu3 122.2(10) . . ?
C14_1 O4_1 Cu4 117.2(10) . . ?
C13_1 N1_1 C7_1 107.5(16) . . ?
C13_1 N1_1 C20_1 129.8(18) . . ?
C7_1 N1_1 C20_1 122.3(16) . . ?
O1_1 C1_1 O2_1 132.1(15) . . ?
O1_1 C1_1 C4_1 117.2(15) . . ?
O2_1 C1_1 C4_1 110.1(14) . . ?
C7_1 C2_1 C3_1 122.7(18) . . ?
C7_1 C2_1 C8_1 105.4(16) . . ?
C3_1 C2_1 C8_1 131.7(15) . . ?
C4_1 C3_1 C2_1 120.0(17) . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C3_1 C4_1 C5_1 113.5(16) . . ?
C3_1 C4_1 C1_1 120.3(16) . . ?
C5_1 C4_1 C1_1 124.9(16) . . ?
C6_1 C5_1 C4_1 126.4(17) . . ?
C6_1 C5_1 H5_1 116.8 . . ?
C4_1 C5_1 H5_1 116.8 . . ?
C7_1 C6_1 C5_1 114.8(18) . . ?
C7_1 C6_1 H6_1 122.6 . . ?
C5_1 C6_1 H6_1 122.6 . . ?
C6_1 C7_1 C2_1 121.0(19) . . ?
C6_1 C7_1 N1_1 128.9(16) . . ?
C2_1 C7_1 N1_1 110.0(17) . . ?
C9_1 C8_1 C13_1 121.5(18) . . ?
C9_1 C8_1 C2_1 133.5(17) . . ?
C13_1 C8_1 C2_1 104.9(14) . . ?
C8_1 C9_1 C10_1 118.7(17) . . ?
C8_1 C9_1 H9_1 120.6 . . ?
C10_1 C9_1 H9_1 120.6 . . ?
C9_1 C10_1 C11_1 119.5(15) . . ?
C9_1 C10_1 C14_1 120.9(15) . . ?
C11_1 C10_1 C14_1 119.5(17) . . ?
C10_1 C11_1 C12_1 119.1(18) . . ?
C10_1 C11_1 H11_1 120.4 . . ?
C12_1 C11_1 H11_1 120.4 . . ?
C13_1 C12_1 C11_1 120.6(19) . . ?
C13_1 C12_1 H12_1 119.7 . . ?
C11_1 C12_1 H12_1 119.7 . . ?
C12_1 C13_1 N1_1 127(2) . . ?
C12_1 C13_1 C8_1 120.4(19) . . ?
N1_1 C13_1 C8_1 112.1(18) . . ?
O3_1 C14_1 O4_1 129.5(14) . . ?
O3_1 C14_1 C10_1 115.8(15) . . ?
O4_1 C14_1 C10_1 114.5(15) . . ?
C16_1 C15_1 C20_1 120.0 . . ?
C16_1 C15_1 H15_1 120.0 . . ?
C20_1 C15_1 H15_1 120.0 . . ?
C17_1 C16_1 C15_1 120.0 . . ?
C17_1 C16_1 H16_1 120.0 . . ?
C15_1 C16_1 H16_1 120.0 . . ?
C18_1 C17_1 C16_1 120.0 . . ?
C18_1 C17_1 Br1_1 118.4(11) . . ?
C16_1 C17_1 Br1_1 121.0(11) . . ?
C19_1 C18_1 C17_1 120.0 . . ?
C19_1 C18_1 H18_1 120.0 . . ?
C17_1 C18_1 H18_1 120.0 . . ?
C18_1 C19_1 C20_1 120.0 . . ?
C18_1 C19_1 H19_1 120.0 . . ?
C20_1 C19_1 H19_1 120.0 . . ?
C19_1 C20_1 C15_1 120.0 . . ?
C19_1 C20_1 N1_1 118.9(15) . . ?
C15_1 C20_1 N1_1 121.1(15) . . ?
C1_2 O1_2 Cu1 119.8(11) . . ?
C1_2 O2_2 Cu2 127.6(12) . . ?
C14_2 O3_2 Cu5 117.0(11) . . ?
C14_2 O4_2 Cu6 119.4(12) . . ?
C7_2 N1_2 C13_2 109.4(19) . . ?
C7_2 N1_2 C20_2 125.0(17) . . ?
C13_2 N1_2 C20_2 125.3(19) . . ?
O2_2 C1_2 O1_2 123.1(17) . . ?
O2_2 C1_2 C4_2 122.0(17) . . ?
O1_2 C1_2 C4_2 114.9(16) . . ?
C7_2 C2_2 C3_2 120(2) . . ?
C7_2 C2_2 C8_2 106.3(19) . . ?
C3_2 C2_2 C8_2 133.2(16) . . ?
C4_2 C3_2 C2_2 116.1(19) . . ?
C4_2 C3_2 H3_2 121.9 . . ?
C2_2 C3_2 H3_2 121.9 . . ?
C3_2 C4_2 C5_2 129(2) . . ?
C3_2 C4_2 C1_2 119.2(19) . . ?
C5_2 C4_2 C1_2 111.3(18) . . ?
C6_2 C5_2 C4_2 116(2) . . ?
C6_2 C5_2 H5_2 121.8 . . ?
C4_2 C5_2 H5_2 121.8 . . ?
C5_2 C6_2 C7_2 122(2) . . ?
C5_2 C6_2 H6_2 119.1 . . ?
C7_2 C6_2 H6_2 119.1 . . ?
N1_2 C7_2 C2_2 110(2) . . ?
N1_2 C7_2 C6_2 134.4(17) . . ?
C2_2 C7_2 C6_2 116(2) . . ?
C9_2 C8_2 C13_2 129(2) . . ?
C9_2 C8_2 C2_2 130(2) . . ?
C13_2 C8_2 C2_2 101.2(15) . . ?
C8_2 C9_2 C10_2 114.3(19) . . ?
C8_2 C9_2 H9_2 122.8 . . ?
C10_2 C9_2 H9_2 122.8 . . ?
C11_2 C10_2 C9_2 119.8(15) . . ?
C11_2 C10_2 C14_2 119.1(19) . . ?
C9_2 C10_2 C14_2 121.1(18) . . ?
C12_2 C11_2 C10_2 118(2) . . ?
C12_2 C11_2 H11A_2 121.0 . . ?
C10_2 C11_2 H11A_2 121.0 . . ?
C11_2 C12_2 C13_2 126(2) . . ?
C11_2 C12_2 H12A_2 117.2 . . ?
C13_2 C12_2 H12A_2 117.2 . . ?
N1_2 C13_2 C8_2 113(2) . . ?
N1_2 C13_2 C12_2 133(2) . . ?
C8_2 C13_2 C12_2 113.2(19) . . ?
O4_2 C14_2 O3_2 134.7(15) . . ?
O4_2 C14_2 C10_2 112.5(19) . . ?
O3_2 C14_2 C10_2 112.6(19) . . ?
C16_2 C15_2 C20_2 120.0 . . ?
C16_2 C15_2 H15_2 120.0 . . ?
C20_2 C15_2 H15_2 120.0 . . ?
C17_2 C16_2 C15_2 120.0 . . ?
C17_2 C16_2 H16_2 120.0 . . ?
C15_2 C16_2 H16_2 120.0 . . ?
C16_2 C17_2 C18_2 120.0 . . ?
C16_2 C17_2 Br1_2 117.5(12) . . ?
C18_2 C17_2 Br1_2 122.4(12) . . ?
C17_2 C18_2 C19_2 120.0 . . ?
C17_2 C18_2 H18_2 120.0 . . ?
C19_2 C18_2 H18_2 120.0 . . ?
C20_2 C19_2 C18_2 120.0 . . ?
C20_2 C19_2 H19_2 120.0 . . ?
C18_2 C19_2 H19_2 120.0 . . ?
C19_2 C20_2 C15_2 120.0 . . ?
C19_2 C20_2 N1_2 120.3(16) . . ?
C15_2 C20_2 N1_2 119.4(16) . . ?
C1_3 O1_3 Cu1 122.5(10) . . ?
C1_3 O2_3 Cu2 122.4(11) . . ?
C14_3 O3_3 Cu3 120.0(10) . 3_466 ?
C14_3 O4_3 Cu4 119.7(10) . 3_466 ?
C7_3 N1_3 C20_3 131.6(17) . . ?
C7_3 N1_3 C13_3 103.1(16) . . ?
C20_3 N1_3 C13_3 125.1(16) . . ?
O1_3 C1_3 O2_3 126.0(15) . . ?
O1_3 C1_3 C4_3 115.0(15) . . ?
O2_3 C1_3 C4_3 118.7(15) . . ?
C3_3 C2_3 C7_3 127.0(18) . . ?
C3_3 C2_3 C8_3 130.4(16) . . ?
C7_3 C2_3 C8_3 102.6(16) . . ?
C4_3 C3_3 C2_3 117.1(17) . . ?
C4_3 C3_3 H3_3 121.5 . . ?
C2_3 C3_3 H3_3 121.5 . . ?
C3_3 C4_3 C5_3 120.8(16) . . ?
C3_3 C4_3 C1_3 121.3(16) . . ?
C5_3 C4_3 C1_3 117.8(16) . . ?
C4_3 C5_3 C6_3 122.0(18) . . ?
C4_3 C5_3 H5_3 119.0 . . ?
C6_3 C5_3 H5_3 119.0 . . ?
C5_3 C6_3 C7_3 118.7(18) . . ?
C5_3 C6_3 H6_3 120.6 . . ?
C7_3 C6_3 H6_3 120.6 . . ?
N1_3 C7_3 C2_3 115.8(18) . . ?
N1_3 C7_3 C6_3 129.9(16) . . ?
C2_3 C7_3 C6_3 114.0(18) . . ?
C13_3 C8_3 C9_3 118.6(17) . . ?
C13_3 C8_3 C2_3 106.5(15) . . ?
C9_3 C8_3 C2_3 134.9(17) . . ?
C10_3 C9_3 C8_3 120.8(16) . . ?
C10_3 C9_3 H9_3 119.6 . . ?
C8_3 C9_3 H9_3 119.6 . . ?
C11_3 C10_3 C9_3 119.3(15) . . ?
C11_3 C10_3 C14_3 121.6(15) . . ?
C9_3 C10_3 C14_3 119.1(15) . . ?
C10_3 C11_3 C12_3 122.7(16) . . ?
C10_3 C11_3 H11_3 118.7 . . ?
C12_3 C11_3 H11_3 118.7 . . ?
C13_3 C12_3 C11_3 112.1(17) . . ?
C13_3 C12_3 H12_3 124.0 . . ?
C11_3 C12_3 H12_3 124.0 . . ?
C8_3 C13_3 C12_3 126.4(19) . . ?
C8_3 C13_3 N1_3 112.0(16) . . ?
C12_3 C13_3 N1_3 121.5(17) . . ?
O3_3 C14_3 O4_3 129.3(14) . . ?
O3_3 C14_3 C10_3 118.3(14) . . ?
O4_3 C14_3 C10_3 112.3(14) . . ?
C16_3 C15_3 C20_3 120.0 . . ?
C16_3 C15_3 H15_3 120.0 . . ?
C20_3 C15_3 H15_3 120.0 . . ?
C17_3 C16_3 C15_3 120.0 . . ?
C17_3 C16_3 H16_3 120.0 . . ?
C15_3 C16_3 H16_3 120.0 . . ?
C16_3 C17_3 C18_3 120.0 . . ?
C16_3 C17_3 Br1_3 111.1(12) . . ?
C18_3 C17_3 Br1_3 128.6(12) . . ?
C19_3 C18_3 C17_3 120.0 . . ?
C19_3 C18_3 H18_3 120.0 . . ?
C17_3 C18_3 H18_3 120.0 . . ?
C18_3 C19_3 C20_3 120.0 . . ?
C18_3 C19_3 H19_3 120.0 . . ?
C20_3 C19_3 H19_3 120.0 . . ?
C19_3 C20_3 C15_3 120.0 . . ?
C19_3 C20_3 N1_3 122.9(15) . . ?
C15_3 C20_3 N1_3 117.1(15) . . ?
C1_4 O1_4 Cu1 123.1(12) . . ?
C1_4 O2_4 Cu2 120.7(10) . . ?
C14_4 O3_4 Cu5 119.8(10) . 3_466 ?
C14_4 O4_4 Cu6 121.2(11) . 3_466 ?
C7_4 N1_4 C13_4 104.1(15) . . ?
C7_4 N1_4 C20_4 125.4(15) . . ?
C13_4 N1_4 C20_4 129.8(18) . . ?
O1_4 C1_4 O2_4 126.8(16) . . ?
O1_4 C1_4 C4_4 116.3(15) . . ?
O2_4 C1_4 C4_4 116.7(14) . . ?
C3_4 C2_4 C7_4 122.5(18) . . ?
C3_4 C2_4 C8_4 138.3(14) . . ?
C7_4 C2_4 C8_4 99.1(16) . . ?
C4_4 C3_4 C2_4 119.3(16) . . ?
C4_4 C3_4 H3A_4 120.4 . . ?
C2_4 C3_4 H3A_4 120.4 . . ?
C5_4 C4_4 C3_4 121.5(18) . . ?
C5_4 C4_4 C1_4 121.0(16) . . ?
C3_4 C4_4 C1_4 117.4(15) . . ?
C4_4 C5_4 C6_4 123.5(18) . . ?
C4_4 C5_4 H5_4 118.2 . . ?
C6_4 C5_4 H5_4 118.2 . . ?
C5_4 C6_4 C7_4 115.9(15) . . ?
C5_4 C6_4 H6_4 122.0 . . ?
C7_4 C6_4 H6_4 122.0 . . ?
N1_4 C7_4 C2_4 115.8(17) . . ?
N1_4 C7_4 C6_4 128.1(14) . . ?
C2_4 C7_4 C6_4 115.8(18) . . ?
C13_4 C8_4 C9_4 117.5(19) . . ?
C13_4 C8_4 C2_4 112.4(14) . . ?
C9_4 C8_4 C2_4 129.7(18) . . ?
C8_4 C9_4 C10_4 122.4(18) . . ?
C8_4 C9_4 H9_4 118.8 . . ?
C10_4 C9_4 H9_4 118.8 . . ?
C9_4 C10_4 C14_4 123.2(17) . . ?
C9_4 C10_4 C11_4 115.9(15) . . ?
C14_4 C10_4 C11_4 120.6(17) . . ?
C12_4 C11_4 C10_4 120.9(19) . . ?
C12_4 C11_4 H11_4 119.6 . . ?
C10_4 C11_4 H11_4 119.6 . . ?
C11_4 C12_4 C13_4 117(2) . . ?
C11_4 C12_4 H12_4 121.4 . . ?
C13_4 C12_4 H12_4 121.4 . . ?
C8_4 C13_4 C12_4 125.7(19) . . ?
C8_4 C13_4 N1_4 108.4(18) . . ?
C12_4 C13_4 N1_4 125.9(19) . . ?
O4_4 C14_4 O3_4 128.7(15) . . ?
O4_4 C14_4 C10_4 115.9(16) . . ?
O3_4 C14_4 C10_4 114.6(17) . . ?
C16_4 C15_4 C20_4 120.0 . . ?
C16_4 C15_4 H15_4 120.0 . . ?
C20_4 C15_4 H15_4 120.0 . . ?
C17_4 C16_4 C15_4 120.0 . . ?
C17_4 C16_4 H16_4 120.0 . . ?
C15_4 C16_4 H16_4 120.0 . . ?
C18_4 C17_4 C16_4 120.0 . . ?
C18_4 C17_4 Br1_4 119.1(9) . . ?
C16_4 C17_4 Br1_4 120.9(9) . . ?
C17_4 C18_4 C19_4 120.0 . . ?
C17_4 C18_4 H18_4 120.0 . . ?
C19_4 C18_4 H18_4 120.0 . . ?
C18_4 C19_4 C20_4 120.0 . . ?
C18_4 C19_4 H19_4 120.0 . . ?
C20_4 C19_4 H19_4 120.0 . . ?
C19_4 C20_4 C15_4 120.0 . . ?
C19_4 C20_4 N1_4 120.2(13) . . ?
C15_4 C20_4 N1_4 119.6(13) . . ?
C1_5 O1_5 Cu3 122.4(12) . . ?
C1_5 O2_5 Cu4 122.2(14) . . ?
C14_5 O3_5 Cu5 121.2(10) . . ?
C14_5 O4_5 Cu6 122.0(13) . . ?
C13_5 N1_5 C7_5 109(2) . . ?
C13_5 N1_5 C20_5 126(2) . . ?
C7_5 N1_5 C20_5 125.0(16) . . ?
O2_5 C1_5 O1_5 126.0(19) . . ?
O2_5 C1_5 C4_5 112.1(18) . . ?
O1_5 C1_5 C4_5 121.7(17) . . ?
C8_5 C2_5 C7_5 105(2) . . ?
C8_5 C2_5 C3_5 133.8(18) . . ?
C7_5 C2_5 C3_5 121(2) . . ?
C4_5 C3_5 C2_5 115(2) . . ?
C4_5 C3_5 H3_5 122.4 . . ?
C2_5 C3_5 H3_5 122.4 . . ?
C5_5 C4_5 C3_5 120(2) . . ?
C5_5 C4_5 C1_5 127.8(19) . . ?
C3_5 C4_5 C1_5 112.4(19) . . ?
C6_5 C5_5 C4_5 128(2) . . ?
C6_5 C5_5 H5_5 116.0 . . ?
C4_5 C5_5 H5_5 116.0 . . ?
C5_5 C6_5 C7_5 119(2) . . ?
C5_5 C6_5 H6_5 120.5 . . ?
C7_5 C6_5 H6_5 120.5 . . ?
N1_5 C7_5 C2_5 109.0(19) . . ?
N1_5 C7_5 C6_5 134(2) . . ?
C2_5 C7_5 C6_5 117(2) . . ?
C13_5 C8_5 C2_5 106.9(16) . . ?
C13_5 C8_5 C9_5 117(2) . . ?
C2_5 C8_5 C9_5 136(2) . . ?
C10_5 C9_5 C8_5 127(2) . . ?
C10_5 C9_5 H9_5 116.4 . . ?
C8_5 C9_5 H9_5 116.4 . . ?
C9_5 C10_5 C11_5 115.4(17) . . ?
C9_5 C10_5 C14_5 130(2) . . ?
C11_5 C10_5 C14_5 114.3(19) . . ?
C12_5 C11_5 C10_5 121(2) . . ?
C12_5 C11_5 H11_5 119.4 . . ?
C10_5 C11_5 H11_5 119.4 . . ?
C11_5 C12_5 C13_5 117(2) . . ?
C11_5 C12_5 H12_5 121.7 . . ?
C13_5 C12_5 H12_5 121.7 . . ?
N1_5 C13_5 C8_5 110(2) . . ?
N1_5 C13_5 C12_5 127(2) . . ?
C8_5 C13_5 C12_5 122(2) . . ?
O4_5 C14_5 O3_5 127.3(15) . . ?
O4_5 C14_5 C10_5 124(2) . . ?
O3_5 C14_5 C10_5 108.5(17) . . ?
C16_5 C15_5 C20_5 120.0 . . ?
C16_5 C15_5 H15_5 120.0 . . ?
C20_5 C15_5 H15_5 120.0 . . ?
C17_5 C16_5 C15_5 120.0 . . ?
C17_5 C16_5 H16_5 120.0 . . ?
C15_5 C16_5 H16_5 120.0 . . ?
C16_5 C17_5 C18_5 120.0 . . ?
C16_5 C17_5 Br1_5 121.2(11) . . ?
C18_5 C17_5 Br1_5 118.8(11) . . ?
C19_5 C18_5 C17_5 120.0 . . ?
C19_5 C18_5 H18_5 120.0 . . ?
C17_5 C18_5 H18_5 120.0 . . ?
C18_5 C19_5 C20_5 120.0 . . ?
C18_5 C19_5 H19_5 120.0 . . ?
C20_5 C19_5 H19_5 120.0 . . ?
C19_5 C20_5 C15_5 120.0 . . ?
C19_5 C20_5 N1_5 120.0(14) . . ?
C15_5 C20_5 N1_5 119.9(14) . . ?
C1_6 O1_6 Cu3 120.6(13) . . ?
C1_6 O2_6 Cu4 126.2(12) . . ?
C14_6 O3_6 Cu5 119.5(13) . 3_466 ?
C14_6 O4_6 Cu6 124.3(10) . 3_466 ?
C13_6 N1_6 C20_6 131(2) . . ?
C13_6 N1_6 C7_6 107.3(17) . . ?
C20_6 N1_6 C7_6 122.1(19) . . ?
O2_6 C1_6 O1_6 124.5(19) . . ?
O2_6 C1_6 C4_6 122.8(18) . . ?
O1_6 C1_6 C4_6 112.6(18) . . ?
C7_6 C2_6 C8_6 113(2) . . ?
C7_6 C2_6 C3_6 112(2) . . ?
C8_6 C2_6 C3_6 134.2(17) . . ?
C4_6 C3_6 C2_6 125.7(19) . . ?
C4_6 C3_6 H3A_6 117.2 . . ?
C2_6 C3_6 H3A_6 117.2 . . ?
C3_6 C4_6 C5_6 118(2) . . ?
C3_6 C4_6 C1_6 126.7(19) . . ?
C5_6 C4_6 C1_6 114.9(19) . . ?
C6_6 C5_6 C4_6 122(2) . . ?
C6_6 C5_6 H5_6 118.8 . . ?
C4_6 C5_6 H5_6 118.8 . . ?
C7_6 C6_6 C5_6 114.0(19) . . ?
C7_6 C6_6 H6_6 123.0 . . ?
C5_6 C6_6 H6_6 123.0 . . ?
C6_6 C7_6 C2_6 127(2) . . ?
C6_6 C7_6 N1_6 127.7(18) . . ?
C2_6 C7_6 N1_6 105(2) . . ?
C9_6 C8_6 C2_6 139(2) . . ?
C9_6 C8_6 C13_6 115(2) . . ?
C2_6 C8_6 C13_6 105.6(17) . . ?
C10_6 C9_6 C8_6 120(2) . . ?
C10_6 C9_6 H9_6 119.8 . . ?
C8_6 C9_6 H9_6 119.8 . . ?
C11_6 C10_6 C9_6 116.4(19) . . ?
C11_6 C10_6 C14_6 124(2) . . ?
C9_6 C10_6 C14_6 119(2) . . ?
C12_6 C11_6 C10_6 135(3) . . ?
C12_6 C11_6 H11_6 112.6 . . ?
C10_6 C11_6 H11_6 112.6 . . ?
C11_6 C12_6 C13_6 109(2) . . ?
C11_6 C12_6 H12_6 125.4 . . ?
C13_6 C12_6 H12_6 125.4 . . ?
N1_6 C13_6 C12_6 127(2) . . ?
N1_6 C13_6 C8_6 109(2) . . ?
C12_6 C13_6 C8_6 124(2) . . ?
O4_6 C14_6 O3_6 124.8(15) . . ?
O4_6 C14_6 C10_6 116.9(19) . . ?
O3_6 C14_6 C10_6 118(2) . . ?
C16_6 C15_6 C20_6 120.0 . . ?
C16_6 C15_6 H15_6 120.0 . . ?
C20_6 C15_6 H15_6 120.0 . . ?
C15_6 C16_6 C17_6 120.0 . . ?
C15_6 C16_6 H16_6 120.0 . . ?
C17_6 C16_6 H16_6 120.0 . . ?
C18_6 C17_6 C16_6 120.0 . . ?
C18_6 C17_6 Br1_6 118.2(12) . . ?
C16_6 C17_6 Br1_6 121.7(12) . . ?
C17_6 C18_6 C19_6 120.0 . . ?
C17_6 C18_6 H18_6 120.0 . . ?
C19_6 C18_6 H18_6 120.0 . . ?
C20_6 C19_6 C18_6 120.0 . . ?
C20_6 C19_6 H19_6 120.0 . . ?
C18_6 C19_6 H19_6 120.0 . . ?
C19_6 C20_6 C15_6 120.0 . . ?
C19_6 C20_6 N1_6 119.4(15) . . ?
C15_6 C20_6 N1_6 119.6(15) . . ?

_refine_diff_density_max         1.132
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.153



