# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_eric412
_database_code_depnum_ccdc_archive 'CCDC 1992063'
loop_
_audit_author_name
_audit_author_address
'Glenn Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2020-05-11 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H19 N O4'
_chemical_formula_sum            'C23 H19 N O4'
_chemical_formula_weight         373.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.5221(7)
_cell_length_b                   18.6073(14)
_cell_length_c                   11.5804(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.784(2)
_cell_angle_gamma                90
_cell_volume                     1836.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.38
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.7069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1414 before and 0.0406 after correction.
The Ratio of minimum to maximum transmission is 0.9462.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_recrystallization_method 
'Slow evaporation from saturated solution in DMF.'
_exptl_crystal_size_max          0.693
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.312
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            86509
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.451
_diffrn_reflns_theta_min         2.072
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7542
_reflns_number_total             8985
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Diamond (Putz & Brandenburg, 1997)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         8960
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1013P)²+0.1995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1479
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.10326(7) 0.47039(3) 0.34848(5) 0.02479(11) Uani 1 1 d . . . . .
O2 O 0.19888(7) 0.57342(3) 0.42222(5) 0.02650(11) Uani 1 1 d . . . . .
O3 O 0.70778(8) 0.66361(3) 0.92824(5) 0.02889(12) Uani 1 1 d . . . . .
O4 O 0.83910(7) 0.59809(3) 1.06090(5) 0.02746(12) Uani 1 1 d . . . . .
N1 N 0.48498(7) 0.35231(3) 0.78152(5) 0.01956(10) Uani 1 1 d . . . . .
C1 C 0.02225(9) 0.51270(5) 0.26195(7) 0.02771(14) Uani 1 1 d . . . . .
H1A H -0.033397 0.480699 0.208091 0.042 Uiso 1 1 calc GR . . . .
H1B H 0.098421 0.541630 0.219607 0.042 Uiso 1 1 calc GR . . . .
H1C H -0.053306 0.544505 0.299388 0.042 Uiso 1 1 calc GR . . . .
C2 C 0.18920(7) 0.50828(4) 0.42492(6) 0.01934(11) Uani 1 1 d . . . . .
C3 C 0.42756(7) 0.45597(3) 0.68428(5) 0.01725(10) Uani 1 1 d . . . . .
C4 C 0.35751(7) 0.49690(3) 0.59746(5) 0.01790(10) Uani 1 1 d . . . . .
C5 C 0.26759(7) 0.46230(3) 0.51279(5) 0.01805(11) Uani 1 1 d . . . . .
C6 C 0.25021(8) 0.38678(4) 0.51390(6) 0.02091(11) Uani 1 1 d . . . . .
C7 C 0.31942(8) 0.34473(3) 0.59989(6) 0.02109(12) Uani 1 1 d . . . . .
C8 C 0.40677(7) 0.38033(3) 0.68591(6) 0.01837(11) Uani 1 1 d . . . . .
C9 C 0.52621(7) 0.47359(3) 0.78273(5) 0.01743(10) Uani 1 1 d . . . . .
C10 C 0.58612(8) 0.53781(3) 0.82627(6) 0.01867(11) Uani 1 1 d . . . . .
C11 C 0.68033(8) 0.53584(3) 0.92591(6) 0.01911(11) Uani 1 1 d . . . . .
C12 C 0.71364(8) 0.47003(4) 0.98151(6) 0.02054(11) Uani 1 1 d . . . . .
C13 C 0.65457(8) 0.40524(3) 0.93954(6) 0.02040(11) Uani 1 1 d . . . . .
C14 C 0.55999(8) 0.40788(3) 0.83985(6) 0.01825(11) Uani 1 1 d . . . . .
C15 C 0.74144(8) 0.60553(4) 0.96986(6) 0.02055(11) Uani 1 1 d . . . . .
C16 C 0.90481(10) 0.66395(4) 1.10711(7) 0.02807(14) Uani 1 1 d . . . . .
H16A H 0.983290 0.682719 1.053899 0.042 Uiso 1 1 calc GR . . . .
H16B H 0.954591 0.654250 1.182291 0.042 Uiso 1 1 calc GR . . . .
H16C H 0.821043 0.699474 1.116448 0.042 Uiso 1 1 calc GR . . . .
C17 C 0.49925(8) 0.27684(3) 0.81188(6) 0.02096(12) Uani 1 1 d . . . . .
C18 C 0.72262(8) 0.19349(3) 0.86009(6) 0.02113(12) Uani 1 1 d . . . . .
C19 C 0.86900(9) 0.16358(4) 0.83822(7) 0.02590(13) Uani 1 1 d . . . . .
C20 C 0.95489(9) 0.18701(4) 0.74396(8) 0.02871(14) Uani 1 1 d . . . . .
C21 C 0.89397(10) 0.24068(5) 0.67244(7) 0.02888(15) Uani 1 1 d . . . . .
C22 C 0.74671(9) 0.27033(4) 0.69391(6) 0.02432(13) Uani 1 1 d . . . . .
C23 C 0.65998(8) 0.24638(3) 0.78769(5) 0.01834(11) Uani 1 1 d . . . . .
H4 H 0.3725(16) 0.5477(8) 0.5959(12) 0.030(3) Uiso 1 1 d . . . . .
H6 H 0.1813(15) 0.3640(8) 0.4514(11) 0.030(3) Uiso 1 1 d . . . . .
H7 H 0.3073(17) 0.2943(8) 0.5981(13) 0.038(3) Uiso 1 1 d . . . . .
H10 H 0.5639(15) 0.5880(7) 0.7861(11) 0.028(3) Uiso 1 1 d . . . . .
H12 H 0.7835(16) 0.4702(7) 1.0524(12) 0.030(3) Uiso 1 1 d . . . . .
H13 H 0.6750(16) 0.3594(8) 0.9798(11) 0.033(3) Uiso 1 1 d . . . . .
H17A H 0.4749(15) 0.2718(7) 0.8928(11) 0.026(3) Uiso 1 1 d . . . . .
H17B H 0.4184(17) 0.2504(8) 0.7655(12) 0.034(3) Uiso 1 1 d . . . . .
H18 H 0.6605(16) 0.1781(7) 0.9275(11) 0.031(3) Uiso 1 1 d . . . . .
H19 H 0.9136(17) 0.1264(8) 0.8907(13) 0.037(3) Uiso 1 1 d . . . . .
H20 H 1.0567(17) 0.1678(8) 0.7292(12) 0.036(3) Uiso 1 1 d . . . . .
H21 H 0.9516(18) 0.2589(8) 0.6076(13) 0.041(4) Uiso 1 1 d . . . . .
H22 H 0.7069(17) 0.3123(8) 0.6426(12) 0.035(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.4427(9) . ?
O1 C2 1.3413(8) . ?
O2 C2 1.2154(8) . ?
O3 C15 1.2160(9) . ?
O4 C15 1.3414(9) . ?
O4 C16 1.4469(9) . ?
N1 C8 1.3862(8) . ?
N1 C14 1.3864(8) . ?
N1 C17 1.4525(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C5 1.4816(9) . ?
C3 C4 1.3896(8) . ?
C3 C8 1.4186(9) . ?
C3 C9 1.4449(9) . ?
C4 C5 1.3937(9) . ?
C4 H4 0.954(14) . ?
C5 C6 1.4130(9) . ?
C6 C7 1.3912(9) . ?
C6 H6 1.018(13) . ?
C7 C8 1.4019(9) . ?
C7 H7 0.945(16) . ?
C9 C10 1.3914(9) . ?
C9 C14 1.4177(9) . ?
C10 C11 1.3971(9) . ?
C10 H10 1.059(13) . ?
C11 C12 1.4106(9) . ?
C11 C15 1.4847(9) . ?
C12 C13 1.3915(9) . ?
C12 H12 1.008(14) . ?
C13 C14 1.3998(9) . ?
C13 H13 0.986(14) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C23 1.5120(9) . ?
C17 H17A 0.967(12) . ?
C17 H17B 0.998(14) . ?
C18 C19 1.3923(10) . ?
C18 C23 1.3942(9) . ?
C18 H18 0.991(13) . ?
C19 C20 1.3926(12) . ?
C19 H19 0.993(15) . ?
C20 C21 1.3933(12) . ?
C20 H20 0.956(14) . ?
C21 C22 1.3963(11) . ?
C21 H21 0.965(15) . ?
C22 C23 1.3951(10) . ?
C22 H22 1.036(14) . ?

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
C2 O1 C1 115.05(6) . . ?
C15 O4 C16 115.86(6) . . ?
C8 N1 C14 108.79(5) . . ?
C8 N1 C17 126.49(6) . . ?
C14 N1 C17 124.52(6) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C5 112.75(6) . . ?
O2 C2 O1 122.95(6) . . ?
O2 C2 C5 124.29(6) . . ?
C4 C3 C8 120.06(6) . . ?
C4 C3 C9 133.32(6) . . ?
C8 C3 C9 106.62(5) . . ?
C3 C4 C5 118.85(6) . . ?
C3 C4 H4 120.0(8) . . ?
C5 C4 H4 121.1(8) . . ?
C4 C5 C2 117.06(5) . . ?
C4 C5 C6 120.64(6) . . ?
C6 C5 C2 122.29(6) . . ?
C5 C6 H6 117.9(8) . . ?
C7 C6 C5 121.49(6) . . ?
C7 C6 H6 120.6(8) . . ?
C6 C7 C8 117.30(6) . . ?
C6 C7 H7 119.9(9) . . ?
C8 C7 H7 122.8(9) . . ?
N1 C8 C3 108.97(5) . . ?
N1 C8 C7 129.40(6) . . ?
C7 C8 C3 121.64(6) . . ?
C10 C9 C3 133.43(6) . . ?
C10 C9 C14 120.03(6) . . ?
C14 C9 C3 106.54(5) . . ?
C9 C10 C11 118.73(6) . . ?
C9 C10 H10 122.4(7) . . ?
C11 C10 H10 118.9(7) . . ?
C10 C11 C12 120.63(6) . . ?
C10 C11 C15 117.07(6) . . ?
C12 C11 C15 122.30(6) . . ?
C11 C12 H12 118.8(8) . . ?
C13 C12 C11 121.54(6) . . ?
C13 C12 H12 119.6(8) . . ?
C12 C13 C14 117.33(6) . . ?
C12 C13 H13 121.6(8) . . ?
C14 C13 H13 121.1(8) . . ?
N1 C14 C9 109.06(6) . . ?
N1 C14 C13 129.21(6) . . ?
C13 C14 C9 121.73(6) . . ?
O3 C15 O4 122.93(6) . . ?
O3 C15 C11 124.10(7) . . ?
O4 C15 C11 112.97(6) . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C23 112.99(5) . . ?
N1 C17 H17A 108.1(8) . . ?
N1 C17 H17B 106.9(8) . . ?
C23 C17 H17A 110.5(8) . . ?
C23 C17 H17B 109.6(8) . . ?
H17A C17 H17B 108.6(11) . . ?
C19 C18 C23 120.62(6) . . ?
C19 C18 H18 121.2(8) . . ?
C23 C18 H18 118.2(8) . . ?
C18 C19 C20 119.95(7) . . ?
C18 C19 H19 120.3(9) . . ?
C20 C19 H19 119.8(9) . . ?
C19 C20 C21 119.65(7) . . ?
C19 C20 H20 120.8(9) . . ?
C21 C20 H20 119.5(9) . . ?
C20 C21 C22 120.39(7) . . ?
C20 C21 H21 121.7(9) . . ?
C22 C21 H21 117.9(9) . . ?
C21 C22 H22 119.0(8) . . ?
C23 C22 C21 119.96(7) . . ?
C23 C22 H22 121.0(8) . . ?
C18 C23 C17 119.57(6) . . ?
C18 C23 C22 119.41(6) . . ?
C22 C23 C17 121.02(6) . . ?

_olex2_exptl_crystal_mounting_method 'Mounted with mother liquor at 100K.'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_eric406
_database_code_depnum_ccdc_archive 'CCDC 1992064'
loop_
_audit_author_name
_audit_author_address
'Glenn Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2020-05-11 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H13 N O2'
_chemical_formula_sum            'C16 H13 N O2'
_chemical_formula_weight         251.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.0842(4)
_cell_length_b                   11.3339(5)
_cell_length_c                   26.9495(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.201(4)
_cell_angle_gamma                90
_cell_volume                     2468.7(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      3.28
_cell_measurement_theta_max      74.61

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    0.722
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5589
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   'APEX3 (Bruker, 2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(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            28139
_diffrn_reflns_av_unetI/netI     0.1335
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.280
_diffrn_reflns_theta_max         74.684
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5049
_reflns_number_gt                3613
_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. 
  
 _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 APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Diamond (Putz & Brandenburg, 1997)'
_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)+0.3479P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5049
_refine_ls_number_parameters     402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.1817
_refine_ls_wR_factor_gt          0.1665
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.008
_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
O1A O 0.4275(2) 0.22330(16) 0.58871(8) 0.0405(4) Uani 1 1 d . . . . .
O2A O 0.4578(3) 0.1321(2) 0.25296(9) 0.0579(6) Uani 1 1 d . . . . .
N1A N 0.1565(3) -0.14610(19) 0.43484(10) 0.0398(5) Uani 1 1 d . . . . .
H1A H 0.090(5) -0.215(3) 0.4302(14) 0.053(10) Uiso 1 1 d . . . . .
C1A C 0.2687(4) 0.1217(2) 0.64841(11) 0.0410(6) Uani 1 1 d . . . . .
H1B H 0.324431 0.175972 0.671605 0.062 Uiso 1 1 calc R U . . .
H1C H 0.290953 0.040159 0.658625 0.062 Uiso 1 1 calc R U . . .
H1D H 0.149159 0.136238 0.648506 0.062 Uiso 1 1 calc R U . . .
C2A C 0.3319(3) 0.1412(2) 0.59728(10) 0.0358(5) Uani 1 1 d . . . . .
C3A C 0.2769(3) 0.0171(2) 0.46862(10) 0.0347(5) Uani 1 1 d . . . . .
C4A C 0.3221(3) 0.0913(2) 0.50787(10) 0.0341(5) Uani 1 1 d . . . . .
C5A C 0.2771(3) 0.0627(2) 0.55590(10) 0.0350(5) Uani 1 1 d . . . . .
C6A C 0.1835(3) -0.0409(2) 0.56477(11) 0.0385(6) Uani 1 1 d . . . . .
C7A C 0.1383(3) -0.1157(2) 0.52646(11) 0.0393(6) Uani 1 1 d . . . . .
C8A C 0.1852(3) -0.0868(2) 0.47869(11) 0.0365(6) Uani 1 1 d . . . . .
C9A C 0.3023(3) 0.0193(2) 0.41587(11) 0.0359(5) Uani 1 1 d . . . . .
C10A C 0.3839(3) 0.0947(2) 0.38401(11) 0.0368(5) Uani 1 1 d . . . . .
C11A C 0.3851(3) 0.0695(2) 0.33355(11) 0.0405(6) Uani 1 1 d . . . . .
C12A C 0.3075(4) -0.0335(3) 0.31520(12) 0.0450(6) Uani 1 1 d . . . . .
C13A C 0.2286(3) -0.1110(2) 0.34606(12) 0.0422(6) Uani 1 1 d . . . . .
C14A C 0.2249(3) -0.0836(2) 0.39627(11) 0.0382(6) Uani 1 1 d . . . . .
C15A C 0.4691(3) 0.1491(3) 0.29758(11) 0.0450(6) Uani 1 1 d . . . . .
C16A C 0.5695(4) 0.2511(3) 0.31818(12) 0.0469(6) Uani 1 1 d . . . . .
H16A H 0.611484 0.298482 0.290745 0.070 Uiso 1 1 calc R U . . .
H16B H 0.662792 0.220653 0.338165 0.070 Uiso 1 1 calc R U . . .
H16C H 0.499476 0.300363 0.339002 0.070 Uiso 1 1 calc R U . . .
H4A H 0.386(4) 0.161(3) 0.4999(12) 0.038(8) Uiso 1 1 d . . . . .
H6A H 0.155(4) -0.057(3) 0.5999(12) 0.038(8) Uiso 1 1 d . . . . .
H7A H 0.085(5) -0.185(4) 0.5333(15) 0.062(11) Uiso 1 1 d . . . . .
H10A H 0.440(4) 0.166(3) 0.4001(11) 0.034(7) Uiso 1 1 d . . . . .
H12A H 0.319(4) -0.054(3) 0.2814(14) 0.048(9) Uiso 1 1 d . . . . .
H13A H 0.183(4) -0.188(3) 0.3330(12) 0.040(8) Uiso 1 1 d . . . . .
O1B O 1.0476(2) 0.84979(17) 0.67000(7) 0.0417(4) Uani 1 1 d . . . . .
O2B O 0.9455(2) 0.66590(15) 0.40570(7) 0.0354(4) Uani 1 1 d . . . . .
N1B N 0.6550(3) 0.40787(19) 0.59098(8) 0.0346(5) Uani 1 1 d . . . . .
H1E H 0.590(5) 0.353(4) 0.6000(16) 0.069(12) Uiso 1 1 d . . . . .
C1B C 0.9621(4) 0.7914(3) 0.74961(11) 0.0508(7) Uani 1 1 d . . . . .
H1F H 1.032915 0.857037 0.760488 0.076 Uiso 1 1 calc R U . . .
H1G H 1.000242 0.718344 0.765578 0.076 Uiso 1 1 calc R U . . .
H1H H 0.847628 0.807265 0.758888 0.076 Uiso 1 1 calc R U . . .
C2B C 0.9703(3) 0.7785(2) 0.69436(10) 0.0382(6) Uani 1 1 d . . . . .
C3B C 0.8013(3) 0.5795(2) 0.59413(9) 0.0316(5) Uani 1 1 d . . . . .
C4B C 0.8805(3) 0.6725(2) 0.61843(10) 0.0326(5) Uani 1 1 d . . . . .
C5B C 0.8819(3) 0.6778(2) 0.66981(10) 0.0342(5) Uani 1 1 d . . . . .
C6B C 0.8019(3) 0.5894(2) 0.69746(10) 0.0368(5) Uani 1 1 d . . . . .
C7B C 0.7209(3) 0.4956(2) 0.67422(10) 0.0375(5) Uani 1 1 d . . . . .
C8B C 0.7220(3) 0.4912(2) 0.62282(10) 0.0330(5) Uani 1 1 d . . . . .
C9B C 0.7800(3) 0.5452(2) 0.54273(10) 0.0314(5) Uani 1 1 d . . . . .
C10B C 0.8302(3) 0.5920(2) 0.49779(10) 0.0321(5) Uani 1 1 d . . . . .
C11B C 0.7897(3) 0.5341(2) 0.45360(9) 0.0312(5) Uani 1 1 d . . . . .
C12B C 0.6961(3) 0.4279(2) 0.45511(10) 0.0344(5) Uani 1 1 d . . . . .
C13B C 0.6468(3) 0.3798(2) 0.49924(10) 0.0358(5) Uani 1 1 d . . . . .
C14B C 0.6889(3) 0.4383(2) 0.54287(10) 0.0324(5) Uani 1 1 d . . . . .
C15B C 0.8462(3) 0.5841(2) 0.40622(10) 0.0329(5) Uani 1 1 d . . . . .
C16B C 0.7812(3) 0.5343(2) 0.35794(10) 0.0387(6) Uani 1 1 d . . . . .
H16D H 0.823065 0.581177 0.330350 0.058 Uiso 1 1 calc R U . . .
H16E H 0.660033 0.536839 0.357394 0.058 Uiso 1 1 calc R U . . .
H16F H 0.818204 0.452378 0.354610 0.058 Uiso 1 1 calc R U . . .
H4B H 0.931(4) 0.735(3) 0.5992(12) 0.037(8) Uiso 1 1 d . . . . .
H6B H 0.800(4) 0.598(3) 0.7339(12) 0.036(8) Uiso 1 1 d . . . . .
H7B H 0.674(5) 0.441(3) 0.6946(14) 0.054(10) Uiso 1 1 d . . . . .
H10B H 0.900(3) 0.671(3) 0.4969(10) 0.028(7) Uiso 1 1 d . . . . .
H12B H 0.672(4) 0.386(3) 0.4266(12) 0.034 Uiso 1 1 d . U . . .
H13B H 0.587(5) 0.308(3) 0.5011(13) 0.051(10) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C2A 1.235(3) . ?
O2A C15A 1.219(4) . ?
N1A C8A 1.375(4) . ?
N1A C14A 1.383(4) . ?
N1A H1A 0.96(4) . ?
C1A C2A 1.496(4) . ?
C1A H1B 0.9800 . ?
C1A H1C 0.9800 . ?
C1A H1D 0.9800 . ?
C2A C5A 1.487(4) . ?
C3A C4A 1.394(4) . ?
C3A C8A 1.421(3) . ?
C3A C9A 1.441(4) . ?
C4A C5A 1.390(4) . ?
C4A H4A 0.97(3) . ?
C5A C6A 1.420(4) . ?
C6A C7A 1.379(4) . ?
C6A H6A 0.99(3) . ?
C7A C8A 1.389(4) . ?
C7A H7A 0.92(4) . ?
C9A C10A 1.388(4) . ?
C9A C14A 1.420(3) . ?
C10A C11A 1.390(4) . ?
C10A H10A 1.02(3) . ?
C11A C12A 1.410(4) . ?
C11A C15A 1.498(4) . ?
C12A C13A 1.376(4) . ?
C12A H12A 0.95(4) . ?
C13A C14A 1.389(4) . ?
C13A H13A 1.00(3) . ?
C15A C16A 1.511(4) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
O1B C2B 1.222(3) . ?
O2B C15B 1.227(3) . ?
N1B C14B 1.375(3) . ?
N1B C8B 1.379(3) . ?
N1B H1E 0.85(4) . ?
C1B C2B 1.499(4) . ?
C1B H1F 0.9800 . ?
C1B H1G 0.9800 . ?
C1B H1H 0.9800 . ?
C2B C5B 1.494(4) . ?
C3B C4B 1.390(3) . ?
C3B C8B 1.425(3) . ?
C3B C9B 1.445(4) . ?
C4B C5B 1.386(4) . ?
C4B H4B 0.97(3) . ?
C5B C6B 1.413(4) . ?
C6B C7B 1.390(4) . ?
C6B H6B 0.99(3) . ?
C7B C8B 1.386(4) . ?
C7B H7B 0.92(4) . ?
C9B C10B 1.391(4) . ?
C9B C14B 1.418(3) . ?
C10B C11B 1.393(3) . ?
C10B H10B 1.06(3) . ?
C11B C12B 1.423(3) . ?
C11B C15B 1.478(4) . ?
C12B C13B 1.375(4) . ?
C12B H12B 0.92(3) . ?
C13B C14B 1.386(4) . ?
C13B H13B 0.95(4) . ?
C15B C16B 1.503(3) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 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
C8A N1A C14A 109.4(2) . . ?
C8A N1A H1A 127(2) . . ?
C14A N1A H1A 124(2) . . ?
C2A C1A H1B 109.5 . . ?
C2A C1A H1C 109.5 . . ?
H1B C1A H1C 109.5 . . ?
C2A C1A H1D 109.5 . . ?
H1B C1A H1D 109.5 . . ?
H1C C1A H1D 109.5 . . ?
O1A C2A C5A 119.2(2) . . ?
O1A C2A C1A 120.7(2) . . ?
C5A C2A C1A 120.0(2) . . ?
C4A C3A C8A 119.0(3) . . ?
C4A C3A C9A 134.2(2) . . ?
C8A C3A C9A 106.8(2) . . ?
C5A C4A C3A 119.8(2) . . ?
C5A C4A H4A 123.0(19) . . ?
C3A C4A H4A 117.2(19) . . ?
C4A C5A C6A 120.0(2) . . ?
C4A C5A C2A 118.7(2) . . ?
C6A C5A C2A 121.3(3) . . ?
C7A C6A C5A 121.1(3) . . ?
C7A C6A H6A 122.5(19) . . ?
C5A C6A H6A 116.4(19) . . ?
C6A C7A C8A 118.5(3) . . ?
C6A C7A H7A 120(3) . . ?
C8A C7A H7A 122(3) . . ?
N1A C8A C7A 129.6(2) . . ?
N1A C8A C3A 108.7(2) . . ?
C7A C8A C3A 121.7(2) . . ?
C10A C9A C14A 119.1(3) . . ?
C10A C9A C3A 134.5(2) . . ?
C14A C9A C3A 106.4(2) . . ?
C9A C10A C11A 119.5(2) . . ?
C9A C10A H10A 116.0(18) . . ?
C11A C10A H10A 124.5(18) . . ?
C10A C11A C12A 120.1(3) . . ?
C10A C11A C15A 121.5(2) . . ?
C12A C11A C15A 118.5(3) . . ?
C13A C12A C11A 121.7(3) . . ?
C13A C12A H12A 119(2) . . ?
C11A C12A H12A 119(2) . . ?
C12A C13A C14A 117.7(2) . . ?
C12A C13A H13A 120.8(19) . . ?
C14A C13A H13A 121.3(19) . . ?
N1A C14A C13A 129.4(2) . . ?
N1A C14A C9A 108.7(2) . . ?
C13A C14A C9A 121.9(3) . . ?
O2A C15A C11A 121.1(3) . . ?
O2A C15A C16A 120.8(3) . . ?
C11A C15A C16A 118.1(3) . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C14B N1B C8B 109.4(2) . . ?
C14B N1B H1E 126(3) . . ?
C8B N1B H1E 124(3) . . ?
C2B C1B H1F 109.5 . . ?
C2B C1B H1G 109.5 . . ?
H1F C1B H1G 109.5 . . ?
C2B C1B H1H 109.5 . . ?
H1F C1B H1H 109.5 . . ?
H1G C1B H1H 109.5 . . ?
O1B C2B C5B 120.9(2) . . ?
O1B C2B C1B 120.2(3) . . ?
C5B C2B C1B 118.9(2) . . ?
C4B C3B C8B 119.0(2) . . ?
C4B C3B C9B 134.4(2) . . ?
C8B C3B C9B 106.6(2) . . ?
C5B C4B C3B 119.9(2) . . ?
C5B C4B H4B 120.5(19) . . ?
C3B C4B H4B 119.6(19) . . ?
C4B C5B C6B 120.1(2) . . ?
C4B C5B C2B 118.0(2) . . ?
C6B C5B C2B 121.9(2) . . ?
C7B C6B C5B 121.4(2) . . ?
C7B C6B H6B 120.2(18) . . ?
C5B C6B H6B 118.3(19) . . ?
C8B C7B C6B 117.7(2) . . ?
C8B C7B H7B 126(2) . . ?
C6B C7B H7B 116(2) . . ?
N1B C8B C7B 129.5(2) . . ?
N1B C8B C3B 108.6(2) . . ?
C7B C8B C3B 122.0(2) . . ?
C10B C9B C14B 119.3(2) . . ?
C10B C9B C3B 134.5(2) . . ?
C14B C9B C3B 106.2(2) . . ?
C9B C10B C11B 119.8(2) . . ?
C9B C10B H10B 120.4(16) . . ?
C11B C10B H10B 119.7(16) . . ?
C10B C11B C12B 119.3(2) . . ?
C10B C11B C15B 119.2(2) . . ?
C12B C11B C15B 121.5(2) . . ?
C13B C12B C11B 121.6(2) . . ?
C13B C12B H12B 117.4(19) . . ?
C11B C12B H12B 120.9(19) . . ?
C12B C13B C14B 118.2(2) . . ?
C12B C13B H13B 123(2) . . ?
C14B C13B H13B 119(2) . . ?
N1B C14B C13B 129.0(2) . . ?
N1B C14B C9B 109.3(2) . . ?
C13B C14B C9B 121.7(2) . . ?
O2B C15B C11B 120.9(2) . . ?
O2B C15B C16B 119.4(2) . . ?
C11B C15B C16B 119.7(2) . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8A C3A C4A C5A 0.0(3) . . . . ?
C9A C3A C4A C5A -179.8(3) . . . . ?
C3A C4A C5A C6A -0.8(3) . . . . ?
C3A C4A C5A C2A 177.9(2) . . . . ?
O1A C2A C5A C4A -6.3(3) . . . . ?
C1A C2A C5A C4A 172.5(2) . . . . ?
O1A C2A C5A C6A 172.4(2) . . . . ?
C1A C2A C5A C6A -8.8(3) . . . . ?
C4A C5A C6A C7A 1.1(4) . . . . ?
C2A C5A C6A C7A -177.6(2) . . . . ?
C5A C6A C7A C8A -0.6(4) . . . . ?
C14A N1A C8A C7A 179.3(2) . . . . ?
C14A N1A C8A C3A -0.7(3) . . . . ?
C6A C7A C8A N1A 179.7(2) . . . . ?
C6A C7A C8A C3A -0.3(4) . . . . ?
C4A C3A C8A N1A -179.4(2) . . . . ?
C9A C3A C8A N1A 0.5(3) . . . . ?
C4A C3A C8A C7A 0.6(3) . . . . ?
C9A C3A C8A C7A -179.6(2) . . . . ?
C4A C3A C9A C10A 1.4(5) . . . . ?
C8A C3A C9A C10A -178.4(3) . . . . ?
C4A C3A C9A C14A 179.7(3) . . . . ?
C8A C3A C9A C14A -0.1(3) . . . . ?
C14A C9A C10A C11A 1.4(4) . . . . ?
C3A C9A C10A C11A 179.6(3) . . . . ?
C9A C10A C11A C12A -1.6(4) . . . . ?
C9A C10A C11A C15A 179.0(2) . . . . ?
C10A C11A C12A C13A 0.3(4) . . . . ?
C15A C11A C12A C13A 179.7(3) . . . . ?
C11A C12A C13A C14A 1.1(4) . . . . ?
C8A N1A C14A C13A 178.7(2) . . . . ?
C8A N1A C14A C9A 0.6(3) . . . . ?
C12A C13A C14A N1A -179.2(2) . . . . ?
C12A C13A C14A C9A -1.3(4) . . . . ?
C10A C9A C14A N1A 178.3(2) . . . . ?
C3A C9A C14A N1A -0.3(3) . . . . ?
C10A C9A C14A C13A 0.0(4) . . . . ?
C3A C9A C14A C13A -178.6(2) . . . . ?
C10A C11A C15A O2A -173.6(3) . . . . ?
C12A C11A C15A O2A 7.0(4) . . . . ?
C10A C11A C15A C16A 6.7(4) . . . . ?
C12A C11A C15A C16A -172.7(2) . . . . ?
C8B C3B C4B C5B 0.3(3) . . . . ?
C9B C3B C4B C5B -178.0(2) . . . . ?
C3B C4B C5B C6B -0.5(4) . . . . ?
C3B C4B C5B C2B 179.2(2) . . . . ?
O1B C2B C5B C4B -4.4(4) . . . . ?
C1B C2B C5B C4B 175.2(2) . . . . ?
O1B C2B C5B C6B 175.3(2) . . . . ?
C1B C2B C5B C6B -5.1(4) . . . . ?
C4B C5B C6B C7B 0.1(4) . . . . ?
C2B C5B C6B C7B -179.5(2) . . . . ?
C5B C6B C7B C8B 0.4(4) . . . . ?
C14B N1B C8B C7B -178.8(2) . . . . ?
C14B N1B C8B C3B 0.4(3) . . . . ?
C6B C7B C8B N1B 178.5(2) . . . . ?
C6B C7B C8B C3B -0.6(4) . . . . ?
C4B C3B C8B N1B -179.0(2) . . . . ?
C9B C3B C8B N1B -0.3(3) . . . . ?
C4B C3B C8B C7B 0.3(4) . . . . ?
C9B C3B C8B C7B 179.0(2) . . . . ?
C4B C3B C9B C10B -0.1(5) . . . . ?
C8B C3B C9B C10B -178.5(3) . . . . ?
C4B C3B C9B C14B 178.5(2) . . . . ?
C8B C3B C9B C14B 0.1(2) . . . . ?
C14B C9B C10B C11B 0.5(3) . . . . ?
C3B C9B C10B C11B 178.9(2) . . . . ?
C9B C10B C11B C12B 0.4(3) . . . . ?
C9B C10B C11B C15B -179.1(2) . . . . ?
C10B C11B C12B C13B -1.1(4) . . . . ?
C15B C11B C12B C13B 178.4(2) . . . . ?
C11B C12B C13B C14B 0.7(4) . . . . ?
C8B N1B C14B C13B 179.5(2) . . . . ?
C8B N1B C14B C9B -0.4(3) . . . . ?
C12B C13B C14B N1B -179.6(2) . . . . ?
C12B C13B C14B C9B 0.2(4) . . . . ?
C10B C9B C14B N1B 179.1(2) . . . . ?
C3B C9B C14B N1B 0.2(3) . . . . ?
C10B C9B C14B C13B -0.8(3) . . . . ?
C3B C9B C14B C13B -179.7(2) . . . . ?
C10B C11B C15B O2B 9.7(3) . . . . ?
C12B C11B C15B O2B -169.8(2) . . . . ?
C10B C11B C15B C16B -170.2(2) . . . . ?
C12B C11B C15B C16B 10.3(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1A H1A O2B 0.96(4) 1.89(4) 2.830(3) 166(3) 1_445 yes
N1B H1E O1A 0.85(4) 1.99(4) 2.785(3) 155(4) . yes

_refine_diff_density_max         0.274
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_eric410
_database_code_depnum_ccdc_archive 'CCDC 1992065'
loop_
_audit_author_name
_audit_author_address
'Glenn Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2020-05-11 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H19 N O2'
_chemical_formula_sum            'C23 H19 N O2'
_chemical_formula_weight         341.39

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.9548(5)
_cell_length_b                   11.9760(5)
_cell_length_c                   14.6392(7)
_cell_angle_alpha                85.735(2)
_cell_angle_beta                 70.006(2)
_cell_angle_gamma                60.5460(10)
_cell_volume                     1703.72(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      4.27
_cell_measurement_theta_max      65.16

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.543
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.256
_exptl_absorpt_coefficient_mu    0.672
_shelx_estimated_absorpt_T_min   0.712
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6249
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_process_details   'APEX3 (Bruker, 2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            38104
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.268
_diffrn_reflns_theta_max         65.186
_diffrn_reflns_theta_full        65.186
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             5641
_reflns_number_gt                5297
_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. 
  
 _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 APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Diamond (Putz & Brandenburg, 1997)'
_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)+(0.0643P)²+0.5717P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5641
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1030
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
O1A O 0.84044(11) -0.01090(9) 0.37979(9) 0.0379(3) Uani 1 1 d . . . . .
O1B O 0.94742(10) 0.42213(9) 0.14578(7) 0.0309(2) Uani 1 1 d . . . . .
O2A O 0.47354(10) 0.98436(9) 0.33214(8) 0.0341(2) Uani 1 1 d . . . . .
O2B O -0.05014(10) 0.79641(10) 0.13525(8) 0.0362(3) Uani 1 1 d . . . . .
N1A N 0.33406(10) 0.53026(10) 0.37505(7) 0.0188(2) Uani 1 1 d . . . . .
N1B N 0.49577(10) 0.29320(10) 0.13642(7) 0.0187(2) Uani 1 1 d . . . . .
C1A C 0.94108(14) 0.11690(13) 0.37799(11) 0.0297(3) Uani 1 1 d . . . . .
H1A1 H 1.017628 0.034380 0.382474 0.045 Uiso 1 1 calc R U . . .
H1A2 H 0.910393 0.179479 0.432917 0.045 Uiso 1 1 calc R U . . .
H1A3 H 0.971214 0.149312 0.316234 0.045 Uiso 1 1 calc R U . . .
C1B C 0.80061(14) 0.62261(13) 0.10209(10) 0.0252(3) Uani 1 1 d . . . . .
H1B1 H 0.866056 0.646442 0.107061 0.038 Uiso 1 1 calc R U . . .
H1B2 H 0.708680 0.681829 0.147862 0.038 Uiso 1 1 calc R U . . .
H1B3 H 0.799731 0.628036 0.035191 0.038 Uiso 1 1 calc R U . . .
C2A C 0.82441(13) 0.09774(12) 0.38159(9) 0.0234(3) Uani 1 1 d . . . . .
C2B C 0.84272(12) 0.48654(12) 0.12694(9) 0.0211(3) Uani 1 1 d . . . . .
C3A C 0.55135(12) 0.43766(11) 0.37718(8) 0.0172(3) Uani 1 1 d . . . . .
C3B C 0.54295(12) 0.45710(11) 0.12644(8) 0.0166(3) Uani 1 1 d . . . . .
C4A C 0.67466(12) 0.33576(12) 0.37979(9) 0.0181(3) Uani 1 1 d . . . . .
C4B C 0.62362(12) 0.51097(12) 0.12302(8) 0.0171(3) Uani 1 1 d . . . . .
C5A C 0.69228(13) 0.21197(12) 0.38422(9) 0.0199(3) Uani 1 1 d . . . . .
C5B C 0.75448(12) 0.43228(12) 0.12693(9) 0.0185(3) Uani 1 1 d . . . . .
C6A C 0.58426(13) 0.19175(12) 0.38729(9) 0.0212(3) Uani 1 1 d . . . . .
C6B C 0.80363(13) 0.29879(12) 0.13331(9) 0.0201(3) Uani 1 1 d . . . . .
C7A C 0.46035(13) 0.29151(12) 0.38550(9) 0.0205(3) Uani 1 1 d . . . . .
C7B C 0.72643(13) 0.24257(12) 0.13530(9) 0.0199(3) Uani 1 1 d . . . . .
C8A C 0.44486(12) 0.41498(12) 0.37981(8) 0.0176(3) Uani 1 1 d . . . . .
C8B C 0.59493(12) 0.32345(12) 0.13242(8) 0.0178(3) Uani 1 1 d . . . . .
C9A C 0.50065(12) 0.57425(11) 0.36998(8) 0.0168(3) Uani 1 1 d . . . . .
C9B C 0.40499(12) 0.50966(12) 0.12677(8) 0.0166(2) Uani 1 1 d . . . . .
C10A C 0.55775(13) 0.65278(12) 0.36269(9) 0.0186(3) Uani 1 1 d . . . . .
C10B C 0.30233(12) 0.63364(12) 0.12471(8) 0.0172(3) Uani 1 1 d . . . . .
C11A C 0.48105(13) 0.78391(12) 0.35486(9) 0.0200(3) Uani 1 1 d . . . . .
C11B C 0.17575(12) 0.65243(12) 0.12921(9) 0.0194(3) Uani 1 1 d . . . . .
C12A C 0.34644(13) 0.83466(12) 0.35511(9) 0.0214(3) Uani 1 1 d . . . . .
C12B C 0.15453(13) 0.54572(12) 0.13404(9) 0.0205(3) Uani 1 1 d . . . . .
C13A C 0.28785(13) 0.75849(12) 0.36137(9) 0.0205(3) Uani 1 1 d . . . . .
C13B C 0.25499(13) 0.42214(12) 0.13512(9) 0.0197(3) Uani 1 1 d . . . . .
C14A C 0.36664(12) 0.62721(12) 0.36866(8) 0.0178(3) Uani 1 1 d . . . . .
C14B C 0.38049(12) 0.40453(12) 0.13267(8) 0.0180(3) Uani 1 1 d . . . . .
C15A C 0.53826(14) 0.87213(12) 0.34554(9) 0.0240(3) Uani 1 1 d . . . . .
C15B C 0.05957(13) 0.78287(13) 0.13092(9) 0.0231(3) Uani 1 1 d . . . . .
C16A C 0.67834(14) 0.81905(13) 0.35249(11) 0.0292(3) Uani 1 1 d . . . . .
H16A H 0.703039 0.886979 0.343970 0.044 Uiso 1 1 calc R U . . .
H16B H 0.746185 0.746773 0.301212 0.044 Uiso 1 1 calc R U . . .
H16C H 0.676749 0.788946 0.416785 0.044 Uiso 1 1 calc R U . . .
C16B C 0.07829(14) 0.89852(13) 0.12887(11) 0.0290(3) Uani 1 1 d . . . . .
H16D H -0.004156 0.975754 0.125395 0.043 Uiso 1 1 calc R U . . .
H16E H 0.157703 0.885530 0.071463 0.043 Uiso 1 1 calc R U . . .
H16F H 0.093527 0.909597 0.188426 0.043 Uiso 1 1 calc R U . . .
C17A C 0.20695(12) 0.54632(12) 0.37024(9) 0.0203(3) Uani 1 1 d . . . . .
C17B C 0.51106(13) 0.16443(12) 0.14502(9) 0.0212(3) Uani 1 1 d . . . . .
C18A C 0.08968(14) 0.56272(13) 0.55240(10) 0.0244(3) Uani 1 1 d . . . . .
C18B C 0.56140(14) 0.11160(14) -0.03314(10) 0.0268(3) Uani 1 1 d . . . . .
C19A C -0.02411(15) 0.62228(16) 0.63730(11) 0.0320(3) Uani 1 1 d . . . . .
C19B C 0.64081(18) 0.02952(18) -0.11961(11) 0.0391(4) Uani 1 1 d . . . . .
C20A C -0.14323(15) 0.73044(15) 0.63273(11) 0.0322(3) Uani 1 1 d . . . . .
C20B C 0.75808(17) -0.08818(17) -0.12312(12) 0.0428(4) Uani 1 1 d . . . . .
C21A C -0.14810(14) 0.77891(14) 0.54576(11) 0.0292(3) Uani 1 1 d . . . . .
C21B C 0.79259(15) -0.12256(14) -0.04269(13) 0.0370(4) Uani 1 1 d . . . . .
C22A C -0.03370(13) 0.71958(12) 0.46049(10) 0.0232(3) Uani 1 1 d . . . . .
C22B C 0.71349(13) -0.04046(13) 0.04491(11) 0.0265(3) Uani 1 1 d . . . . .
C23A C 0.08527(12) 0.61143(12) 0.46361(9) 0.0194(3) Uani 1 1 d . . . . .
C23B C 0.59800(12) 0.07693(12) 0.04967(9) 0.0200(3) Uani 1 1 d . . . . .
H4A H 0.7483(15) 0.3493(14) 0.3781(10) 0.023(4) Uiso 1 1 d . . . . .
H4B H 0.5878(15) 0.6047(14) 0.1205(10) 0.020(3) Uiso 1 1 d . . . . .
H6A H 0.5984(16) 0.1044(16) 0.3886(11) 0.027(4) Uiso 1 1 d . . . . .
H6B H 0.8939(16) 0.2464(14) 0.1369(10) 0.022(4) Uiso 1 1 d . . . . .
H7A H 0.3892(16) 0.2766(14) 0.3870(11) 0.025(4) Uiso 1 1 d . . . . .
H7B H 0.7608(15) 0.1505(15) 0.1391(11) 0.027(4) Uiso 1 1 d . . . . .
H10A H 0.6521(15) 0.6156(13) 0.3626(10) 0.019(3) Uiso 1 1 d . . . . .
H10B H 0.3173(14) 0.7071(13) 0.1222(9) 0.015(3) Uiso 1 1 d . . . . .
H12A H 0.2924(15) 0.9261(15) 0.3518(10) 0.023(4) Uiso 1 1 d . . . . .
H12B H 0.0641(15) 0.5625(13) 0.1361(10) 0.019(3) Uiso 1 1 d . . . . .
H13A H 0.1964(17) 0.7944(15) 0.3607(11) 0.028(4) Uiso 1 1 d . . . . .
H13B H 0.2397(16) 0.3515(15) 0.1378(11) 0.027(4) Uiso 1 1 d . . . . .
H17A H 0.1886(16) 0.5966(15) 0.3144(11) 0.027(4) Uiso 1 1 d . . . . .
H17B H 0.2246(15) 0.4594(15) 0.3536(11) 0.025(4) Uiso 1 1 d . . . . .
H17C H 0.5521(15) 0.1248(14) 0.1957(11) 0.024(4) Uiso 1 1 d . . . . .
H17D H 0.4184(16) 0.1753(14) 0.1679(11) 0.023(4) Uiso 1 1 d . . . . .
H18A H 0.1753(16) 0.4851(15) 0.5538(11) 0.025(4) Uiso 1 1 d . . . . .
H18B H 0.4761(17) 0.1949(16) -0.0292(11) 0.031(4) Uiso 1 1 d . . . . .
H19A H -0.0124(17) 0.5859(16) 0.6953(13) 0.036(4) Uiso 1 1 d . . . . .
H19B H 0.6087(16) 0.0665(15) -0.1667(12) 0.025(4) Uiso 1 1 d . . . . .
H20A H -0.224(2) 0.7737(18) 0.6924(14) 0.045(5) Uiso 1 1 d . . . . .
H20B H 0.814(2) -0.145(2) -0.1835(15) 0.059(6) Uiso 1 1 d . . . . .
H21A H -0.2315(18) 0.8572(16) 0.5427(12) 0.035(4) Uiso 1 1 d . . . . .
H21B H 0.8739(19) -0.2042(18) -0.0446(13) 0.045(5) Uiso 1 1 d . . . . .
H22A H -0.0328(16) 0.7530(15) 0.3965(12) 0.027(4) Uiso 1 1 d . . . . .
H22B H 0.7371(17) -0.0639(15) 0.1072(12) 0.031(4) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C2A 1.2192(16) . ?
O1B C2B 1.2218(15) . ?
O2A C15A 1.2188(16) . ?
O2B C15B 1.2191(16) . ?
N1A C14A 1.3828(16) . ?
N1A C8A 1.3841(16) . ?
N1A C17A 1.4611(15) . ?
N1B C8B 1.3827(16) . ?
N1B C14B 1.3833(16) . ?
N1B C17B 1.4619(15) . ?
C1A C2A 1.5045(19) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C1B C2B 1.5072(18) . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
C2A C5A 1.4864(17) . ?
C2B C5B 1.4863(17) . ?
C3A C4A 1.3879(17) . ?
C3A C8A 1.4145(17) . ?
C3A C9A 1.4482(17) . ?
C3B C4B 1.3867(17) . ?
C3B C8B 1.4121(17) . ?
C3B C9B 1.4458(17) . ?
C4A C5A 1.3909(18) . ?
C4A H4A 0.963(15) . ?
C4B C5B 1.3936(17) . ?
C4B H4B 0.988(15) . ?
C5A C6A 1.4123(18) . ?
C5B C6B 1.4147(18) . ?
C6A C7A 1.3797(18) . ?
C6A H6A 0.974(16) . ?
C6B C7B 1.3769(18) . ?
C6B H6B 0.964(15) . ?
C7A C8A 1.3967(18) . ?
C7A H7A 0.944(16) . ?
C7B C8B 1.3975(17) . ?
C7B H7B 0.974(16) . ?
C9A C10A 1.3887(17) . ?
C9A C14A 1.4104(17) . ?
C9B C10B 1.3922(17) . ?
C9B C14B 1.4169(17) . ?
C10A C11A 1.3961(17) . ?
C10A H10A 0.987(15) . ?
C10B C11B 1.3942(17) . ?
C10B H10B 0.976(14) . ?
C11A C12A 1.4119(18) . ?
C11A C15A 1.4926(18) . ?
C11B C12B 1.4128(18) . ?
C11B C15B 1.4894(18) . ?
C12A C13A 1.3796(18) . ?
C12A H12A 0.968(15) . ?
C12B C13B 1.3764(18) . ?
C12B H12B 0.987(15) . ?
C13A C14A 1.3993(18) . ?
C13A H13A 0.962(16) . ?
C13B C14B 1.3964(17) . ?
C13B H13B 0.945(16) . ?
C15A C16A 1.5096(19) . ?
C15B C16B 1.5044(19) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17A C23A 1.5086(17) . ?
C17A H17A 0.999(16) . ?
C17A H17B 0.987(16) . ?
C17B C23B 1.5103(17) . ?
C17B H17C 0.993(15) . ?
C17B H17D 0.983(16) . ?
C18A C19A 1.388(2) . ?
C18A C23A 1.3915(18) . ?
C18A H18A 0.994(15) . ?
C18B C19B 1.384(2) . ?
C18B C23B 1.3938(19) . ?
C18B H18B 1.003(16) . ?
C19A C20A 1.396(2) . ?
C19A H19A 0.947(18) . ?
C19B C20B 1.405(3) . ?
C19B H19B 0.887(16) . ?
C20A C21A 1.367(2) . ?
C20A H20A 0.980(19) . ?
C20B C21B 1.349(3) . ?
C20B H20B 0.96(2) . ?
C21A C22A 1.3937(19) . ?
C21A H21A 0.990(17) . ?
C21B C22B 1.396(2) . ?
C21B H21B 0.976(19) . ?
C22A C23A 1.3881(18) . ?
C22A H22A 0.989(16) . ?
C22B C23B 1.3883(18) . ?
C22B H22B 1.025(16) . ?

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
C14A N1A C8A 108.88(10) . . ?
C14A N1A C17A 125.07(10) . . ?
C8A N1A C17A 125.91(10) . . ?
C8B N1B C14B 108.84(10) . . ?
C8B N1B C17B 124.96(10) . . ?
C14B N1B C17B 126.19(10) . . ?
C2A C1A H1A1 109.5 . . ?
C2A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C2A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C2B C1B H1B1 109.5 . . ?
C2B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
C2B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
O1A C2A C5A 121.02(12) . . ?
O1A C2A C1A 119.81(12) . . ?
C5A C2A C1A 119.15(11) . . ?
O1B C2B C5B 120.88(12) . . ?
O1B C2B C1B 120.78(11) . . ?
C5B C2B C1B 118.34(10) . . ?
C4A C3A C8A 119.89(11) . . ?
C4A C3A C9A 133.80(11) . . ?
C8A C3A C9A 106.30(10) . . ?
C4B C3B C8B 119.73(11) . . ?
C4B C3B C9B 133.57(11) . . ?
C8B C3B C9B 106.69(10) . . ?
C3A C4A C5A 119.36(11) . . ?
C3A C4A H4A 121.1(9) . . ?
C5A C4A H4A 119.6(9) . . ?
C3B C4B C5B 119.30(11) . . ?
C3B C4B H4B 120.6(8) . . ?
C5B C4B H4B 120.0(8) . . ?
C4A C5A C6A 119.75(11) . . ?
C4A C5A C2A 121.99(11) . . ?
C6A C5A C2A 118.21(11) . . ?
C4B C5B C6B 119.71(11) . . ?
C4B C5B C2B 121.18(11) . . ?
C6B C5B C2B 119.09(11) . . ?
C7A C6A C5A 122.03(12) . . ?
C7A C6A H6A 118.8(9) . . ?
C5A C6A H6A 119.2(9) . . ?
C7B C6B C5B 122.14(11) . . ?
C7B C6B H6B 119.6(9) . . ?
C5B C6B H6B 118.3(9) . . ?
C6A C7A C8A 117.53(11) . . ?
C6A C7A H7A 121.2(9) . . ?
C8A C7A H7A 121.3(9) . . ?
C6B C7B C8B 117.22(11) . . ?
C6B C7B H7B 122.0(9) . . ?
C8B C7B H7B 120.8(9) . . ?
N1A C8A C7A 129.50(11) . . ?
N1A C8A C3A 109.06(10) . . ?
C7A C8A C3A 121.43(11) . . ?
N1B C8B C7B 129.02(11) . . ?
N1B C8B C3B 109.08(10) . . ?
C7B C8B C3B 121.89(11) . . ?
C10A C9A C14A 119.87(11) . . ?
C10A C9A C3A 133.40(11) . . ?
C14A C9A C3A 106.71(10) . . ?
C10B C9B C14B 120.04(11) . . ?
C10B C9B C3B 133.62(11) . . ?
C14B C9B C3B 106.32(10) . . ?
C9A C10A C11A 119.43(11) . . ?
C9A C10A H10A 120.0(8) . . ?
C11A C10A H10A 120.6(8) . . ?
C9B C10B C11B 119.08(11) . . ?
C9B C10B H10B 120.8(8) . . ?
C11B C10B H10B 120.1(8) . . ?
C10A C11A C12A 119.48(11) . . ?
C10A C11A C15A 121.56(11) . . ?
C12A C11A C15A 118.96(11) . . ?
C10B C11B C12B 119.72(11) . . ?
C10B C11B C15B 122.08(11) . . ?
C12B C11B C15B 118.19(11) . . ?
C13A C12A C11A 122.21(12) . . ?
C13A C12A H12A 118.4(9) . . ?
C11A C12A H12A 119.3(9) . . ?
C13B C12B C11B 122.19(11) . . ?
C13B C12B H12B 120.3(8) . . ?
C11B C12B H12B 117.5(8) . . ?
C12A C13A C14A 117.43(11) . . ?
C12A C13A H13A 121.1(9) . . ?
C14A C13A H13A 121.4(9) . . ?
C12B C13B C14B 117.73(11) . . ?
C12B C13B H13B 121.3(9) . . ?
C14B C13B H13B 121.0(9) . . ?
N1A C14A C13A 129.38(11) . . ?
N1A C14A C9A 109.04(10) . . ?
C13A C14A C9A 121.57(11) . . ?
N1B C14B C13B 129.72(11) . . ?
N1B C14B C9B 109.06(10) . . ?
C13B C14B C9B 121.22(11) . . ?
O2A C15A C11A 120.71(12) . . ?
O2A C15A C16A 120.76(12) . . ?
C11A C15A C16A 118.53(11) . . ?
O2B C15B C11B 120.61(12) . . ?
O2B C15B C16B 120.18(12) . . ?
C11B C15B C16B 119.20(11) . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
N1A C17A C23A 113.65(10) . . ?
N1A C17A H17A 108.0(9) . . ?
C23A C17A H17A 110.4(9) . . ?
N1A C17A H17B 106.8(9) . . ?
C23A C17A H17B 110.7(9) . . ?
H17A C17A H17B 107.0(12) . . ?
N1B C17B C23B 112.81(10) . . ?
N1B C17B H17C 109.2(9) . . ?
C23B C17B H17C 109.6(9) . . ?
N1B C17B H17D 107.2(9) . . ?
C23B C17B H17D 110.1(9) . . ?
H17C C17B H17D 107.7(12) . . ?
C19A C18A C23A 120.13(13) . . ?
C19A C18A H18A 120.9(8) . . ?
C23A C18A H18A 119.0(8) . . ?
C19B C18B C23B 119.91(14) . . ?
C19B C18B H18B 120.3(9) . . ?
C23B C18B H18B 119.7(9) . . ?
C18A C19A C20A 119.52(13) . . ?
C18A C19A H19A 115.4(10) . . ?
C20A C19A H19A 125.0(10) . . ?
C18B C19B C20B 119.55(15) . . ?
C18B C19B H19B 109.8(10) . . ?
C20B C19B H19B 130.5(10) . . ?
C21A C20A C19A 120.62(13) . . ?
C21A C20A H20A 119.3(11) . . ?
C19A C20A H20A 120.1(11) . . ?
C21B C20B C19B 120.58(14) . . ?
C21B C20B H20B 119.7(12) . . ?
C19B C20B H20B 119.7(12) . . ?
C20A C21A C22A 119.94(13) . . ?
C20A C21A H21A 120.8(9) . . ?
C22A C21A H21A 119.3(9) . . ?
C20B C21B C22B 120.40(15) . . ?
C20B C21B H21B 121.0(10) . . ?
C22B C21B H21B 118.6(11) . . ?
C23A C22A C21A 120.18(13) . . ?
C23A C22A H22A 117.6(9) . . ?
C21A C22A H22A 122.2(9) . . ?
C23B C22B C21B 119.94(14) . . ?
C23B C22B H22B 117.9(9) . . ?
C21B C22B H22B 122.2(9) . . ?
C22A C23A C18A 119.61(12) . . ?
C22A C23A C17A 119.51(11) . . ?
C18A C23A C17A 120.86(11) . . ?
C22B C23B C18B 119.61(12) . . ?
C22B C23B C17B 119.84(12) . . ?
C18B C23B C17B 120.53(12) . . ?

_refine_diff_density_max         0.342
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_eric399_sq
_database_code_depnum_ccdc_archive 'CCDC 1992066'
loop_
_audit_author_name
_audit_author_address
'Glenn Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2020-05-11 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_eric399_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_PLAT088_eric399_sq          
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.71 Note  
RESPONSE: See response THETM01.
;
_vrf_PLAT341_eric399_sq          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01677 Ang.  
RESPONSE: The significant disorder in the solvent DMA molecules that 
could not be modeled as separate contributions as well as the benzyl
groups 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         ?
_chemical_formula_sum            'C303.74 H272.41 Cu12 N24.93 O64'
_chemical_formula_weight         6058.24

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

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

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

_cell_length_a                   20.3600(11)
_cell_length_b                   21.1957(11)
_cell_length_c                   23.9825(13)
_cell_angle_alpha                81.376(3)
_cell_angle_beta                 71.855(3)
_cell_angle_gamma                68.009(3)
_cell_volume                     9112.7(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    109(2)
_cell_measurement_reflns_used    8053
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      44.29

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_F_000             3129
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    1.283
_shelx_estimated_absorpt_T_min   0.790
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6155
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_process_details   'APEX3 (Bruker, 2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      109(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            55524
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.940
_diffrn_reflns_theta_max         44.516
_diffrn_reflns_theta_full        44.516
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             14136
_reflns_number_gt                9917
_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 APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Diamond (Putz & Brandenburg, 1997)'
_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)+(0.1820P)²+20.1004P] 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         14136
_refine_ls_number_parameters     1833
_refine_ls_number_restraints     3982
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0849
_refine_ls_wR_factor_ref         0.2718
_refine_ls_wR_factor_gt          0.2405
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      0.954
_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 0.38037(8) 0.52476(7) 0.25151(6) 0.0449(5) Uani 1 1 d . U . . .
Cu2 Cu 0.33484(8) 0.53265(7) 0.15830(6) 0.0457(5) Uani 1 1 d . U . . .
Cu3 Cu 0.25602(7) 0.82872(6) 0.56685(6) 0.0406(4) Uani 1 1 d . U . . .
Cu4 Cu 0.16573(7) 0.95387(6) 0.59306(6) 0.0412(4) Uani 1 1 d . U . . .
Cu5 Cu 0.22946(8) 0.37411(7) 0.66823(7) 0.0520(5) Uani 1 1 d . U . . .
Cu6 Cu 0.12659(8) 0.32486(7) 0.72955(7) 0.0513(5) Uani 1 1 d . U . . .
O5 O 0.3146(5) 0.4161(5) 0.6249(4) 0.094(3) Uani 1 1 d . . . . .
O1_1 O 0.3052(4) 0.6166(3) 0.2634(3) 0.0516(17) Uani 1 1 d . U . . .
O2_1 O 0.2632(4) 0.6215(3) 0.1864(3) 0.0516(17) Uani 1 1 d . U . . .
O3_1 O 0.2130(3) 0.8462(3) 0.5010(3) 0.0414(15) Uani 1 1 d . U . . .
O4_1 O 0.1318(4) 0.9504(3) 0.5260(3) 0.0478(16) Uani 1 1 d . U . . .
N1_1 N 0.0670(5) 0.9107(4) 0.2933(4) 0.051(2) Uani 1 1 d . U . . .
C1_1 C 0.2625(6) 0.6473(5) 0.2312(5) 0.048(2) Uani 1 1 d . U . . .
C2_1 C 0.1560(6) 0.8101(5) 0.3093(4) 0.046(2) Uani 1 1 d . U . . .
C3_1 C 0.2051(6) 0.7449(5) 0.2957(4) 0.046(2) Uani 1 1 d . U . . .
H3_1 H 0.235717 0.720132 0.320253 0.055 Uiso 1 1 calc R U . . .
C4_1 C 0.2093(6) 0.7160(5) 0.2466(5) 0.050(2) Uani 1 1 d . U . . .
C5_1 C 0.1630(6) 0.7530(5) 0.2114(5) 0.054(3) Uani 1 1 d . U . . .
H5_1 H 0.166600 0.732239 0.177598 0.065 Uiso 1 1 calc R U . . .
C6_1 C 0.1137(6) 0.8166(5) 0.2226(5) 0.056(3) Uani 1 1 d . U . . .
H6_1 H 0.082863 0.840000 0.197830 0.067 Uiso 1 1 calc R U . . .
C7_1 C 0.1099(6) 0.8467(5) 0.2727(4) 0.051(2) Uani 1 1 d . U . . .
C8_1 C 0.1380(5) 0.8561(5) 0.3557(4) 0.043(2) Uani 1 1 d . U . . .
C9_1 C 0.1628(6) 0.8513(5) 0.4039(4) 0.045(2) Uani 1 1 d . U . . .
H9_1 H 0.199834 0.810542 0.411771 0.054 Uiso 1 1 calc R U . . .
C10_1 C 0.1349(5) 0.9047(5) 0.4411(4) 0.039(2) Uani 1 1 d . U . . .
C11_1 C 0.0791(5) 0.9648(5) 0.4278(4) 0.043(2) Uani 1 1 d . U . . .
H11_1 H 0.058887 1.001777 0.453234 0.052 Uiso 1 1 calc R U . . .
C12_1 C 0.0531(6) 0.9717(5) 0.3801(4) 0.048(2) Uani 1 1 d . U . . .
H12_1 H 0.015992 1.012543 0.372495 0.057 Uiso 1 1 calc R U . . .
C13_1 C 0.0826(6) 0.9175(5) 0.3434(5) 0.047(2) Uani 1 1 d . U . . .
C14_1 C 0.1616(6) 0.8992(5) 0.4919(4) 0.040(2) Uani 1 1 d . U . . .
C15_1 C 0.0163(7) 0.9608(6) 0.2653(5) 0.073(3) Uani 1 1 d . U . . .
H15A_1 H -0.019181 0.996121 0.293428 0.087 Uiso 1 1 calc R U . A 1
H15B_1 H -0.011770 0.939214 0.252392 0.087 Uiso 1 1 calc R U . A 1
C16_1 C 0.1362(8) 0.9799(8) 0.1952(6) 0.096(3) Uani 0.696(13) 1 d G U P B 1
H16_1 H 0.164385 0.948668 0.219095 0.116 Uiso 0.696(13) 1 calc R U P B 1
C17_1 C 0.1706(7) 1.0106(8) 0.1454(6) 0.106(3) Uani 0.696(13) 1 d G U P B 1
H17_1 H 0.222390 1.000432 0.135192 0.127 Uiso 0.696(13) 1 calc R U P B 1
C18_1 C 0.1293(9) 1.0563(7) 0.1104(5) 0.110(4) Uani 0.696(13) 1 d G U P B 1
H18_1 H 0.152861 1.077298 0.076371 0.132 Uiso 0.696(13) 1 calc R U P B 1
C19_1 C 0.0536(8) 1.0712(7) 0.1253(6) 0.107(3) Uani 0.696(13) 1 d G U P B 1
H19_1 H 0.025328 1.102401 0.101453 0.128 Uiso 0.696(13) 1 calc R U P B 1
C20_1 C 0.0191(7) 1.0404(8) 0.1752(6) 0.100(3) Uani 0.696(13) 1 d G U P B 1
H20_1 H -0.032677 1.050637 0.185354 0.119 Uiso 0.696(13) 1 calc R U P B 1
C21_1 C 0.0604(8) 0.9948(8) 0.2101(6) 0.090(3) Uani 0.696(13) 1 d G U P B 1
C16'_1 C -0.0156(16) 1.0110(17) 0.1793(14) 0.096(3) Uani 0.304(13) 1 d G U P B
2
H16'_1 H -0.064122 1.009846 0.195049 0.116 Uiso 0.304(13) 1 calc R U P B 2
C17'_1 C 0.0058(19) 1.0369(17) 0.1225(13) 0.106(3) Uani 0.304(13) 1 d G U P B 2
H17'_1 H -0.028025 1.053432 0.099431 0.127 Uiso 0.304(13) 1 calc R U P B 2
C18'_1 C 0.077(2) 1.0386(17) 0.0994(11) 0.110(4) Uani 0.304(13) 1 d G U P B 2
H18'_1 H 0.091509 1.056285 0.060596 0.132 Uiso 0.304(13) 1 calc R U P B 2
C19'_1 C 0.1264(17) 1.0144(19) 0.1331(15) 0.107(3) Uani 0.304(13) 1 d G U P B 2
H19'_1 H 0.174946 1.015553 0.117378 0.128 Uiso 0.304(13) 1 calc R U P B 2
C20'_1 C 0.1050(19) 0.989(2) 0.1899(14) 0.100(3) Uani 0.304(13) 1 d G U P B 2
H20'_1 H 0.138850 0.971967 0.212996 0.119 Uiso 0.304(13) 1 calc R U P B 2
C21'_1 C 0.034(2) 0.9868(18) 0.2130(12) 0.090(3) Uani 0.304(13) 1 d G U P B 2
O1_2 O 0.3028(4) 0.4864(3) 0.2912(3) 0.0525(17) Uani 1 1 d . U . . .
O2_2 O 0.2653(4) 0.4920(3) 0.2116(3) 0.0528(17) Uani 1 1 d . U . . .
O3_2 O 0.1849(4) 0.3888(3) 0.6046(3) 0.0560(17) Uani 1 1 d . U . . .
O4_2 O 0.0863(4) 0.3637(3) 0.6624(3) 0.0550(17) Uani 1 1 d . U . . .
N1_2 N 0.0137(5) 0.4262(4) 0.4176(4) 0.056(2) Uani 1 1 d . U . . .
C1_2 C 0.2599(6) 0.4803(5) 0.2663(5) 0.049(2) Uani 1 1 d . U . . .
C2_2 C 0.1265(6) 0.4348(5) 0.3985(5) 0.053(2) Uani 1 1 d . U . . .
C3_2 C 0.1878(6) 0.4484(5) 0.3627(5) 0.050(2) Uani 1 1 d . U . . .
H3_2 H 0.223682 0.449909 0.379530 0.060 Uiso 1 1 calc R U . . .
C4_2 C 0.1978(6) 0.4600(5) 0.3028(5) 0.050(2) Uani 1 1 d . U . . .
C5_2 C 0.1451(6) 0.4567(5) 0.2795(5) 0.057(2) Uani 1 1 d . U . . .
H5_2 H 0.152657 0.463442 0.238289 0.068 Uiso 1 1 calc R U . . .
C6_2 C 0.0830(6) 0.4443(5) 0.3121(5) 0.058(2) Uani 1 1 d . U . . .
H6_2 H 0.048240 0.441869 0.294566 0.069 Uiso 1 1 calc R U . . .
C7_2 C 0.0726(6) 0.4351(5) 0.3744(5) 0.054(2) Uani 1 1 d . U . . .
C8_2 C 0.1000(6) 0.4211(5) 0.4607(5) 0.051(2) Uani 1 1 d . U . . .
C9_2 C 0.1296(6) 0.4122(5) 0.5072(5) 0.050(2) Uani 1 1 d . U . . .
H9_2 H 0.176681 0.415396 0.501051 0.060 Uiso 1 1 calc R U . . .
C10_2 C 0.0881(6) 0.3981(5) 0.5649(5) 0.052(2) Uani 1 1 d . U . . .
C11_2 C 0.0171(6) 0.3972(5) 0.5725(5) 0.050(2) Uani 1 1 d . U . . .
H11_2 H -0.011654 0.390744 0.611120 0.061 Uiso 1 1 calc R U . . .
C12_2 C -0.0116(6) 0.4052(5) 0.5276(5) 0.053(2) Uani 1 1 d . U . . .
H12_2 H -0.059327 0.403223 0.534061 0.063 Uiso 1 1 calc R U . . .
C13_2 C 0.0307(6) 0.4165(5) 0.4702(5) 0.056(2) Uani 1 1 d . U . . .
C14_2 C 0.1227(6) 0.3834(5) 0.6132(5) 0.052(2) Uani 1 1 d . U . . .
C15_2 C -0.0501(7) 0.4178(7) 0.4097(6) 0.075(3) Uani 1 1 d . U . . .
H15A_2 H -0.054747 0.435750 0.369971 0.091 Uiso 1 1 calc R U . . .
H15B_2 H -0.094844 0.445187 0.438640 0.091 Uiso 1 1 calc R U . . .
C16_2 C -0.1085(5) 0.3304(5) 0.4498(4) 0.108(3) Uani 1 1 d G U . . .
H16_2 H -0.153180 0.366229 0.465752 0.130 Uiso 1 1 calc R U . . .
C17_2 C -0.1054(6) 0.2632(6) 0.4596(4) 0.119(4) Uani 1 1 d G U . . .
H17_2 H -0.147913 0.253014 0.482284 0.143 Uiso 1 1 calc R U . . .
C18_2 C -0.0401(7) 0.2108(4) 0.4362(5) 0.120(4) Uani 1 1 d G U . . .
H18_2 H -0.037970 0.164833 0.442889 0.144 Uiso 1 1 calc R U . . .
C19_2 C 0.0221(6) 0.2257(5) 0.4030(5) 0.122(4) Uani 1 1 d G U . . .
H19_2 H 0.066706 0.189866 0.386962 0.146 Uiso 1 1 calc R U . . .
C20_2 C 0.0189(5) 0.2929(6) 0.3931(4) 0.106(3) Uani 1 1 d G U . . .
H20_2 H 0.061440 0.303081 0.370430 0.127 Uiso 1 1 calc R U . . .
C21_2 C -0.0464(6) 0.3453(4) 0.4165(5) 0.093(3) Uani 1 1 d G U . . .
O1_3 O 0.4479(4) 0.4343(3) 0.2247(3) 0.0503(17) Uani 1 1 d . U . . .
O2_3 O 0.4121(4) 0.4438(3) 0.1436(3) 0.0526(17) Uani 1 1 d . U . . .
O3_3 O 0.7152(4) 0.1704(3) 0.3623(3) 0.0505(17) Uani 1 1 d . U . . .
O4_3 O 0.7888(4) 0.0623(3) 0.3428(3) 0.0515(18) Uani 1 1 d . U . . .
N1_3 N 0.6627(6) 0.1513(5) 0.1224(4) 0.072(2) Uani 1 1 d . U . . .
C1_3 C 0.4518(6) 0.4113(5) 0.1771(5) 0.046(2) Uani 1 1 d . U . . .
C2_3 C 0.6009(6) 0.2419(5) 0.1821(5) 0.054(2) Uani 1 1 d . U . . .
C3_3 C 0.5492(6) 0.3055(5) 0.1983(5) 0.051(2) Uani 1 1 d . U . . .
H3_3 H 0.543427 0.323455 0.234237 0.061 Uiso 1 1 calc R U . . .
C4_3 C 0.5057(6) 0.3428(5) 0.1619(5) 0.049(2) Uani 1 1 d . U . . .
C5_3 C 0.5156(7) 0.3150(6) 0.1083(5) 0.064(3) Uani 1 1 d . U . . .
H5_3 H 0.484723 0.340247 0.084087 0.077 Uiso 1 1 calc R U . . .
C6_3 C 0.5682(7) 0.2532(6) 0.0902(5) 0.070(3) Uani 1 1 d . U . . .
H6_3 H 0.576001 0.236627 0.053112 0.085 Uiso 1 1 calc R U . . .
C7_3 C 0.6099(7) 0.2154(6) 0.1284(5) 0.065(3) Uani 1 1 d . U . . .
C8_3 C 0.6528(6) 0.1895(5) 0.2098(5) 0.051(2) Uani 1 1 d . U . . .
C9_3 C 0.6695(6) 0.1835(5) 0.2620(5) 0.048(2) Uani 1 1 d . U . . .
H9_3 H 0.644113 0.219466 0.288710 0.058 Uiso 1 1 calc R U . . .
C10_3 C 0.7228(6) 0.1258(5) 0.2760(5) 0.047(2) Uani 1 1 d . U . . .
C11_3 C 0.7585(6) 0.0720(6) 0.2361(5) 0.060(3) Uani 1 1 d . U . . .
H11_3 H 0.794605 0.031887 0.246124 0.072 Uiso 1 1 calc R U . . .
C12_3 C 0.7434(7) 0.0754(6) 0.1843(5) 0.071(3) Uani 1 1 d . U . . .
H12_3 H 0.768311 0.038876 0.158131 0.085 Uiso 1 1 calc R U . . .
C13_3 C 0.6906(7) 0.1338(6) 0.1714(5) 0.064(3) Uani 1 1 d . U . . .
C14_3 C 0.7430(6) 0.1191(6) 0.3311(5) 0.046(2) Uani 1 1 d . U . . .
C15_3 C 0.6945(9) 0.1113(7) 0.0695(6) 0.100(4) Uani 1 1 d . U . . .
H15A_3 H 0.657256 0.122835 0.047616 0.121 Uiso 1 1 calc R U . . .
H15B_3 H 0.707983 0.062263 0.080912 0.121 Uiso 1 1 calc R U . . .
C16_3 C 0.8061(8) 0.0859(6) -0.0209(6) 0.149(5) Uani 1 1 d G U . . .
H16_3 H 0.791407 0.050606 -0.027294 0.179 Uiso 1 1 calc R U . . .
C17_3 C 0.8674(7) 0.0974(7) -0.0601(5) 0.163(6) Uani 1 1 d G U . . .
H17_3 H 0.894692 0.069963 -0.093331 0.195 Uiso 1 1 calc R U . . .
C18_3 C 0.8889(6) 0.1490(8) -0.0507(5) 0.168(6) Uani 1 1 d G U . . .
H18_3 H 0.930869 0.156830 -0.077515 0.202 Uiso 1 1 calc R U . . .
C19_3 C 0.8491(8) 0.1891(7) -0.0021(6) 0.162(5) Uani 1 1 d G U . . .
H19_3 H 0.863761 0.224340 0.004340 0.194 Uiso 1 1 calc R U . . .
C20_3 C 0.7877(7) 0.1776(6) 0.0371(5) 0.144(5) Uani 1 1 d G U . . .
H20_3 H 0.760477 0.204983 0.070378 0.173 Uiso 1 1 calc R U . . .
C21_3 C 0.7662(6) 0.1260(7) 0.0278(5) 0.127(4) Uani 1 1 d G U . . .
O1_4 O 0.4498(4) 0.5658(3) 0.1999(3) 0.0511(16) Uani 1 1 d . U . . .
O2_4 O 0.4076(4) 0.5788(3) 0.1217(3) 0.0517(17) Uani 1 1 d . U . . .
O3_4 O 0.7408(4) 0.6473(4) 0.2597(3) 0.0561(18) Uani 1 1 d . U . . .
O4_4 O 0.8148(4) 0.7063(3) 0.2131(3) 0.0583(18) Uani 1 1 d . U . . .
N1_4 N 0.6158(6) 0.7545(5) 0.0421(5) 0.078(2) Uani 1 1 d . U . . .
C1_4 C 0.4464(6) 0.5896(5) 0.1481(5) 0.048(2) Uani 1 1 d . U . . .
C2_4 C 0.5802(6) 0.6815(6) 0.1157(5) 0.064(2) Uani 1 1 d . U . . .
C3_4 C 0.5395(6) 0.6395(6) 0.1441(5) 0.058(2) Uani 1 1 d . U . . .
H3_4 H 0.546227 0.615474 0.179788 0.070 Uiso 1 1 calc R U . . .
C4_4 C 0.4891(6) 0.6334(6) 0.1192(5) 0.055(2) Uani 1 1 d . U . . .
C5_4 C 0.4796(7) 0.6688(6) 0.0653(5) 0.062(3) Uani 1 1 d . U . . .
H5_4 H 0.445248 0.664075 0.048386 0.075 Uiso 1 1 calc R U . . .
C6_4 C 0.5199(7) 0.7096(6) 0.0376(5) 0.070(3) Uani 1 1 d . U . . .
H6_4 H 0.513667 0.733452 0.001734 0.084 Uiso 1 1 calc R U . . .
C7_4 C 0.5697(7) 0.7155(6) 0.0628(5) 0.069(2) Uani 1 1 d . U . . .
C8_4 C 0.6372(7) 0.6995(6) 0.1284(5) 0.065(2) Uani 1 1 d . U . . .
C9_4 C 0.6716(6) 0.6808(6) 0.1716(5) 0.065(3) Uani 1 1 d . U . . .
H9_4 H 0.657602 0.651350 0.203188 0.078 Uiso 1 1 calc R U . . .
C10_4 C 0.7265(6) 0.7042(6) 0.1698(5) 0.062(2) Uani 1 1 d . U . . .
C11_4 C 0.7468(7) 0.7471(6) 0.1218(6) 0.071(3) Uani 1 1 d . U . . .
H11_4 H 0.785272 0.763126 0.119958 0.085 Uiso 1 1 calc R U . . .
C12_4 C 0.7138(7) 0.7657(7) 0.0794(6) 0.077(3) Uani 1 1 d . U . . .
H12_4 H 0.728791 0.794635 0.047718 0.093 Uiso 1 1 calc R U . . .
C13_4 C 0.6576(7) 0.7432(7) 0.0809(6) 0.075(3) Uani 1 1 d . U . . .
C14_4 C 0.7625(7) 0.6843(6) 0.2168(6) 0.060(2) Uani 1 1 d . U . . .
C15_4 C 0.6281(8) 0.7867(7) -0.0169(6) 0.085(3) Uani 1 1 d D U . . .
H15A_4 H 0.580400 0.816833 -0.023625 0.102 Uiso 1 1 calc R U . C 1
H15B_4 H 0.659021 0.814695 -0.020921 0.102 Uiso 1 1 calc R U . C 1
C16_4 C 0.6370(7) 0.7413(6) -0.1067(7) 0.094(3) Uani 0.678(10) 1 d G U P D 1
H16_4 H 0.599428 0.782271 -0.113259 0.112 Uiso 0.678(10) 1 calc R U P D 1
C17_4 C 0.6646(8) 0.6882(8) -0.1448(5) 0.099(3) Uani 0.678(10) 1 d G U P D 1
H17_4 H 0.645849 0.692969 -0.177474 0.119 Uiso 0.678(10) 1 calc R U P D 1
C18_4 C 0.7197(8) 0.6282(7) -0.1352(6) 0.100(3) Uani 0.678(10) 1 d G U P D 1
H18_4 H 0.738511 0.591946 -0.161311 0.120 Uiso 0.678(10) 1 calc R U P D 1
C19_4 C 0.7471(7) 0.6212(6) -0.0875(7) 0.103(3) Uani 0.678(10) 1 d G U P D 1
H19_4 H 0.784752 0.580225 -0.080933 0.123 Uiso 0.678(10) 1 calc R U P D 1
C20_4 C 0.7196(8) 0.6743(8) -0.0493(5) 0.095(3) Uani 0.678(10) 1 d G U P D 1
H20_4 H 0.738332 0.669526 -0.016718 0.114 Uiso 0.678(10) 1 calc R U P D 1
C21_4 C 0.6645(8) 0.7343(6) -0.0590(6) 0.090(2) Uani 0.678(10) 1 d DG U P D 1
C16'_4 C 0.6523(16) 0.7842(11) -0.1239(13) 0.094(3) Uani 0.322(10) 1 d G U P D
2
H16'_4 H 0.630773 0.832444 -0.123986 0.112 Uiso 0.322(10) 1 calc R U P D 2
C17'_4 C 0.6816(17) 0.7507(15) -0.1764(9) 0.099(3) Uani 0.322(10) 1 d G U P D 2
H17'_4 H 0.680006 0.776060 -0.212479 0.119 Uiso 0.322(10) 1 calc R U P D 2
C18'_4 C 0.7131(17) 0.6801(15) -0.1762(9) 0.100(3) Uani 0.322(10) 1 d G U P D 2
H18'_4 H 0.733049 0.657194 -0.212171 0.120 Uiso 0.322(10) 1 calc R U P D 2
C19'_4 C 0.7153(17) 0.6430(11) -0.1235(13) 0.103(3) Uani 0.322(10) 1 d G U P D
2
H19'_4 H 0.736859 0.594712 -0.123370 0.123 Uiso 0.322(10) 1 calc R U P D 2
C20'_4 C 0.6861(18) 0.6765(14) -0.0709(9) 0.095(3) Uani 0.322(10) 1 d G U P D 2
H20'_4 H 0.687626 0.651094 -0.034876 0.114 Uiso 0.322(10) 1 calc R U P D 2
C21'_4 C 0.6546(17) 0.7471(15) -0.0711(9) 0.090(2) Uani 0.322(10) 1 d DG U P D
2
O1_5 O 0.1751(4) 0.8013(3) 0.6177(3) 0.0473(16) Uani 1 1 d . U . . .
O2_5 O 0.0994(4) 0.9067(3) 0.6424(3) 0.0485(16) Uani 1 1 d . U . . .
O3_5 O 0.1565(4) 0.4603(3) 0.7005(3) 0.0538(17) Uani 1 1 d . U . . .
O4_5 O 0.0788(4) 0.4146(4) 0.7649(3) 0.0527(17) Uani 1 1 d . U . . .
N1_5 N -0.0808(6) 0.7306(5) 0.8089(5) 0.078(2) Uani 1 1 d . U . . .
C1_5 C 0.1165(6) 0.8422(6) 0.6468(4) 0.044(2) Uani 1 1 d . U . . .
C2_5 C 0.0260(6) 0.7214(5) 0.7374(5) 0.060(3) Uani 1 1 d . U . . .
C3_5 C 0.0780(6) 0.7453(5) 0.6964(5) 0.050(2) Uani 1 1 d . U . . .
H3_5 H 0.123138 0.714588 0.674161 0.060 Uiso 1 1 calc R U . . .
C4_5 C 0.0617(6) 0.8155(5) 0.6890(5) 0.051(2) Uani 1 1 d . U . . .
C5_5 C -0.0044(6) 0.8599(6) 0.7221(5) 0.063(3) Uani 1 1 d . U . . .
H5_5 H -0.014081 0.907561 0.716430 0.075 Uiso 1 1 calc R U . . .
C6_5 C -0.0567(7) 0.8370(6) 0.7633(5) 0.068(3) Uani 1 1 d . U . . .
H6_5 H -0.101719 0.867972 0.785359 0.082 Uiso 1 1 calc R U . . .
C7_5 C -0.0404(7) 0.7665(6) 0.7709(5) 0.067(3) Uani 1 1 d . U . . .
C8_5 C 0.0237(6) 0.6531(6) 0.7560(5) 0.059(2) Uani 1 1 d . U . . .
C9_5 C 0.0702(6) 0.5889(5) 0.7376(5) 0.055(2) Uani 1 1 d . U . . .
H9_5 H 0.114462 0.583133 0.706800 0.066 Uiso 1 1 calc R U . . .
C10_5 C 0.0518(6) 0.5330(5) 0.7643(5) 0.054(2) Uani 1 1 d . U . . .
C11_5 C -0.0140(6) 0.5429(6) 0.8092(5) 0.060(3) Uani 1 1 d . U . . .
H11_5 H -0.025730 0.503941 0.827344 0.072 Uiso 1 1 calc R U . . .
C12_5 C -0.0619(7) 0.6051(6) 0.8283(5) 0.067(3) Uani 1 1 d . U . . .
H12_5 H -0.106068 0.610258 0.859136 0.081 Uiso 1 1 calc R U . . .
C13_5 C -0.0432(7) 0.6609(6) 0.8004(5) 0.065(3) Uani 1 1 d . U . . .
C14_5 C 0.0984(6) 0.4644(6) 0.7423(5) 0.051(2) Uani 1 1 d . U . . .
C15_5 C -0.1512(8) 0.7591(8) 0.8535(6) 0.103(3) Uani 0.593(8) 1 d D U P E 1
H15A_5 H -0.165452 0.720780 0.875862 0.123 Uiso 0.593(8) 1 calc R U P E 1
H15B_5 H -0.143287 0.783804 0.881258 0.123 Uiso 0.593(8) 1 calc R U P E 1
C16_5 C -0.2221(10) 0.7860(8) 0.7844(9) 0.126(4) Uani 0.593(8) 1 d G U P E 1
H16_5 H -0.188697 0.746372 0.763598 0.151 Uiso 0.593(8) 1 calc R U P E 1
C17_5 C -0.2836(12) 0.8272(11) 0.7660(8) 0.131(4) Uani 0.593(8) 1 d G U P E 1
H17_5 H -0.292187 0.815809 0.732738 0.157 Uiso 0.593(8) 1 calc R U P E 1
C18_5 C -0.3326(9) 0.8852(10) 0.7964(9) 0.133(5) Uani 0.593(8) 1 d G U P E 1
H18_5 H -0.374572 0.913389 0.783856 0.159 Uiso 0.593(8) 1 calc R U P E 1
C19_5 C -0.3200(10) 0.9019(8) 0.8451(9) 0.134(5) Uani 0.593(8) 1 d G U P E 1
H19_5 H -0.353469 0.941532 0.865833 0.161 Uiso 0.593(8) 1 calc R U P E 1
C20_5 C -0.2585(11) 0.8607(11) 0.8634(8) 0.126(4) Uani 0.593(8) 1 d G U P E 1
H20_5 H -0.249980 0.872097 0.896694 0.152 Uiso 0.593(8) 1 calc R U P E 1
C21_5 C -0.2096(9) 0.8027(9) 0.8330(9) 0.115(4) Uani 0.593(8) 1 d DG U P E 1
C15'_5 C -0.1512(8) 0.7591(8) 0.8535(6) 0.103(3) Uani 0.407(8) 1 d D U P E 2
H15C_5 H -0.181350 0.801783 0.837027 0.123 Uiso 0.407(8) 1 calc R U P E 2
H15D_5 H -0.177935 0.726654 0.861721 0.123 Uiso 0.407(8) 1 calc R U P E 2
C16'_5 C -0.0989(11) 0.7227(9) 0.9361(10) 0.126(4) Uani 0.407(8) 1 d DG U P E 2
H16'_5 H -0.074558 0.678121 0.921314 0.151 Uiso 0.407(8) 1 calc R U P E 2
C17'_5 C -0.0886(11) 0.7374(12) 0.9866(10) 0.131(4) Uani 0.407(8) 1 d G U P E 2
H17'_5 H -0.057238 0.702971 1.006402 0.157 Uiso 0.407(8) 1 calc R U P E 2
C18'_5 C -0.1243(13) 0.8026(13) 1.0082(10) 0.133(5) Uani 0.407(8) 1 d G U P E 2
H18'_5 H -0.117251 0.812670 1.042742 0.159 Uiso 0.407(8) 1 calc R U P E 2
C19'_5 C -0.1702(12) 0.8530(10) 0.9792(10) 0.134(5) Uani 0.407(8) 1 d G U P E 2
H19'_5 H -0.194584 0.897521 0.993994 0.161 Uiso 0.407(8) 1 calc R U P E 2
C20'_5 C -0.1805(11) 0.8382(8) 0.9287(9) 0.126(4) Uani 0.407(8) 1 d DG U P E 2
H20'_5 H -0.211905 0.872673 0.908906 0.152 Uiso 0.407(8) 1 calc R U P E 2
C21'_5 C -0.1449(12) 0.7731(9) 0.9071(9) 0.115(4) Uani 0.407(8) 1 d DG U P E 2
O1_6 O 0.3261(3) 0.8734(3) 0.5230(3) 0.0445(16) Uani 1 1 d . U . . .
O2_6 O 0.2469(4) 0.9798(3) 0.5404(3) 0.0477(16) Uani 1 1 d . U . . .
O3_6 O 0.7153(4) 0.7200(4) 0.3536(3) 0.0561(18) Uani 1 1 d . U . . .
O4_6 O 0.8096(4) 0.7581(3) 0.3139(3) 0.0552(18) Uani 1 1 d . U . . .
N1_6 N 0.5472(5) 1.0284(4) 0.4062(4) 0.055(2) Uani 1 1 d . U . . .
C1_6 C 0.3104(6) 0.9379(5) 0.5184(4) 0.041(2) Uani 1 1 d . U . . .
C2_6 C 0.4969(6) 0.9452(5) 0.4352(4) 0.045(2) Uani 1 1 d . U . . .
C3_6 C 0.4408(6) 0.9202(5) 0.4617(4) 0.044(2) Uani 1 1 d . U . . .
H3_6 H 0.450663 0.872554 0.462938 0.053 Uiso 1 1 calc R U . . .
C4_6 C 0.3699(6) 0.9639(5) 0.4866(4) 0.046(2) Uani 1 1 d . U . . .
C5_6 C 0.3551(6) 1.0354(5) 0.4845(4) 0.049(2) Uani 1 1 d . U . . .
H5_6 H 0.306807 1.065453 0.502004 0.059 Uiso 1 1 calc R U . . .
C6_6 C 0.4110(6) 1.0610(5) 0.4570(5) 0.053(2) Uani 1 1 d . U . . .
H6_6 H 0.401369 1.108647 0.454012 0.064 Uiso 1 1 calc R U . . .
C7_6 C 0.4821(6) 1.0152(5) 0.4337(5) 0.048(2) Uani 1 1 d . U . . .
C8_6 C 0.5752(6) 0.9145(5) 0.4052(5) 0.048(2) Uani 1 1 d . U . . .
C9_6 C 0.6209(6) 0.8492(5) 0.3909(5) 0.051(2) Uani 1 1 d . U . . .
H9_6 H 0.601980 0.813028 0.401315 0.061 Uiso 1 1 calc R U . . .
C10_6 C 0.6942(6) 0.8360(5) 0.3614(5) 0.053(2) Uani 1 1 d . U . . .
C11_6 C 0.7207(6) 0.8914(6) 0.3473(5) 0.058(3) Uani 1 1 d . U . . .
H11_6 H 0.771150 0.882481 0.326699 0.070 Uiso 1 1 calc R U . . .
C12_6 C 0.6771(6) 0.9566(6) 0.3618(5) 0.059(3) Uani 1 1 d . U . . .
H12_6 H 0.696186 0.992642 0.353709 0.071 Uiso 1 1 calc R U . . .
C13_6 C 0.6033(6) 0.9674(5) 0.3891(5) 0.053(2) Uani 1 1 d . U . . .
C14_6 C 0.7430(6) 0.7663(6) 0.3424(5) 0.053(2) Uani 1 1 d . U . . .
C15_6 C 0.5490(7) 1.0969(6) 0.3868(5) 0.062(3) Uani 1 1 d . U . . .
H15A_6 H 0.600034 1.096296 0.378248 0.075 Uiso 1 1 calc R U . . .
H15B_6 H 0.517290 1.128865 0.418681 0.075 Uiso 1 1 calc R U . . .
C16_6 C 0.4662(5) 1.1832(4) 0.3314(4) 0.097(4) Uani 1 1 d G U . . .
H16_6 H 0.443643 1.210622 0.364825 0.116 Uiso 1 1 calc R U . . .
C17_6 C 0.4428(5) 1.2051(4) 0.2809(5) 0.110(4) Uani 1 1 d G U . . .
H17_6 H 0.404263 1.247525 0.279871 0.132 Uiso 1 1 calc R U . . .
C18_6 C 0.4758(6) 1.1649(5) 0.2320(4) 0.107(4) Uani 1 1 d G U . . .
H18_6 H 0.459849 1.179918 0.197534 0.129 Uiso 1 1 calc R U . . .
C19_6 C 0.5322(6) 1.1029(5) 0.2336(4) 0.099(3) Uani 1 1 d G U . . .
H19_6 H 0.554816 1.075408 0.200150 0.119 Uiso 1 1 calc R U . . .
C20_6 C 0.5556(4) 1.0809(4) 0.2840(4) 0.083(3) Uani 1 1 d G U . . .
H20_6 H 0.594197 1.038504 0.285103 0.100 Uiso 1 1 calc R U . . .
C21_6 C 0.5226(5) 1.1211(4) 0.3330(3) 0.074(3) Uani 1 1 d G U . . .
O1_7 O 0.4162(5) 0.5181(4) 0.3279(3) 0.072(2) Uani 1 1 d D U . . .
N1_7 N 0.4614(10) 0.5304(7) 0.3990(6) 0.138(4) Uani 1 1 d D U . . .
C1_7 C 0.4335(11) 0.5534(7) 0.3529(7) 0.129(4) Uani 1 1 d D U . . .
C2_7 C 0.4213(13) 0.6300(8) 0.3300(9) 0.154(6) Uani 1 1 d D U . . .
H2A_7 H 0.437313 0.652038 0.353821 0.231 Uiso 1 1 calc R U . . .
H2B_7 H 0.450169 0.630963 0.288878 0.231 Uiso 1 1 calc R U . . .
H2C_7 H 0.368873 0.654402 0.333137 0.231 Uiso 1 1 calc R U . . .
C3_7 C 0.4933(14) 0.5718(11) 0.4206(10) 0.169(7) Uani 1 1 d D U . . .
H3A_7 H 0.511048 0.547724 0.454218 0.253 Uiso 1 1 calc R U . . .
H3B_7 H 0.534501 0.578754 0.389117 0.253 Uiso 1 1 calc R U . . .
H3C_7 H 0.455293 0.616034 0.432701 0.253 Uiso 1 1 calc R U . . .
C4_7 C 0.4910(13) 0.4593(9) 0.4113(10) 0.163(7) Uani 1 1 d D U . . .
H4A_7 H 0.508784 0.451604 0.446133 0.244 Uiso 1 1 calc R U . . .
H4B_7 H 0.452491 0.439463 0.418561 0.244 Uiso 1 1 calc R U . . .
H4C_7 H 0.531965 0.437842 0.377677 0.244 Uiso 1 1 calc R U . . .
O1_8 O 0.3024(4) 0.5432(4) 0.0796(3) 0.0615(19) Uani 1 1 d D U . . .
N1_8 N 0.3441(8) 0.5762(7) -0.0143(5) 0.122(4) Uani 1 1 d D U . . .
C1_8 C 0.3440(7) 0.5321(7) 0.0287(6) 0.090(3) Uani 1 1 d D U . . .
C2_8 C 0.3956(9) 0.4573(7) 0.0125(7) 0.112(5) Uani 1 1 d D U . . .
H2A_8 H 0.424796 0.456748 -0.028676 0.169 Uiso 1 1 calc R U . . .
H2B_8 H 0.428774 0.439704 0.037754 0.169 Uiso 1 1 calc R U . . .
H2C_8 H 0.365598 0.428729 0.018199 0.169 Uiso 1 1 calc R U . . .
C3_8 C 0.2982(11) 0.6456(8) 0.0082(9) 0.151(7) Uani 1 1 d D U . . .
H3A_8 H 0.298287 0.679277 -0.024645 0.226 Uiso 1 1 calc R U . . .
H3B_8 H 0.247574 0.647427 0.027769 0.226 Uiso 1 1 calc R U . . .
H3C_8 H 0.318738 0.655834 0.036275 0.226 Uiso 1 1 calc R U . . .
C4_8 C 0.3889(11) 0.5596(10) -0.0743(6) 0.146(7) Uani 1 1 d D U . . .
H4A_8 H 0.380138 0.600963 -0.099630 0.219 Uiso 1 1 calc R U . . .
H4B_8 H 0.441178 0.540533 -0.075297 0.219 Uiso 1 1 calc R U . . .
H4C_8 H 0.375670 0.526134 -0.088283 0.219 Uiso 1 1 calc R U . . .
O1_9 O 0.1020(4) 1.0564(3) 0.6190(3) 0.0574(19) Uani 1 1 d D U . . .
N1_9 N 0.0525(6) 1.1695(4) 0.6196(5) 0.090(3) Uani 1 1 d D U . . .
C1_9 C 0.0756(7) 1.1112(6) 0.5947(5) 0.075(3) Uani 1 1 d D U . . .
C2_9 C 0.0631(8) 1.1129(6) 0.5350(6) 0.085(4) Uani 1 1 d D U . . .
H2A_9 H 0.041829 1.160330 0.521873 0.127 Uiso 1 1 calc R U . . .
H2B_9 H 0.110318 1.090676 0.506521 0.127 Uiso 1 1 calc R U . . .
H2C_9 H 0.029217 1.088916 0.538171 0.127 Uiso 1 1 calc R U . . .
C3_9 C 0.0105(10) 1.2363(6) 0.5968(9) 0.139(6) Uani 1 1 d D U . . .
H3A_9 H -0.000076 1.271806 0.623471 0.208 Uiso 1 1 calc R U . . .
H3B_9 H 0.039662 1.246336 0.557794 0.208 Uiso 1 1 calc R U . . .
H3C_9 H -0.035968 1.235039 0.593865 0.208 Uiso 1 1 calc R U . . .
C4_9 C 0.0665(8) 1.1721(8) 0.6741(7) 0.106(4) Uani 1 1 d D U . . .
H4A_9 H 0.045548 1.219342 0.686364 0.160 Uiso 1 1 calc R U . . .
H4B_9 H 0.043593 1.144087 0.704187 0.160 Uiso 1 1 calc R U . . .
H4C_9 H 0.119788 1.154771 0.668959 0.160 Uiso 1 1 calc R U . . .
O1_10 O 0.0377(4) 0.2914(4) 0.7804(4) 0.067(2) Uani 1 1 d D U . . .
N1_10 N -0.0579(7) 0.3571(7) 0.8500(6) 0.120(4) Uani 1 1 d D U . . .
C1_10 C -0.0274(7) 0.3351(7) 0.7982(6) 0.089(3) Uani 1 1 d D U . . .
C2_10 C -0.0716(7) 0.3654(7) 0.7527(6) 0.091(4) Uani 1 1 d D U . . .
H2A_10 H -0.042604 0.344567 0.714837 0.137 Uiso 1 1 calc R U . . .
H2B_10 H -0.117957 0.356235 0.766166 0.137 Uiso 1 1 calc R U . . .
H2C_10 H -0.082452 0.414708 0.748289 0.137 Uiso 1 1 calc R U . . .
C3_10 C -0.0075(10) 0.3318(12) 0.8889(8) 0.148(6) Uani 1 1 d D U . . .
H3A_10 H -0.034016 0.350422 0.927926 0.223 Uiso 1 1 calc R U . . .
H3B_10 H 0.009265 0.281929 0.892247 0.223 Uiso 1 1 calc R U . . .
H3C_10 H 0.035212 0.346348 0.871957 0.223 Uiso 1 1 calc R U . . .
C4_10 C -0.1319(7) 0.4066(8) 0.8719(8) 0.118(5) Uani 1 1 d D U . . .
H4A_10 H -0.140937 0.414123 0.913409 0.177 Uiso 1 1 calc R U . . .
H4B_10 H -0.136111 0.449660 0.849208 0.177 Uiso 1 1 calc R U . . .
H4C_10 H -0.168415 0.389041 0.867944 0.177 Uiso 1 1 calc R U . . .
O1_11 O 0.2890(10) 0.6625(9) 0.4671(8) 0.078(3) Uani 0.467(6) 1 d D U P F 1
N1_11 N 0.2723(12) 0.5645(10) 0.4625(9) 0.085(3) Uani 0.467(6) 1 d D U P F 1
C1_11 C 0.2938(15) 0.6031(11) 0.4835(11) 0.082(3) Uani 0.467(6) 1 d D U P F 1
C2_11 C 0.3277(15) 0.5689(15) 0.5341(11) 0.086(4) Uani 0.467(6) 1 d D U P F 1
H2A_11 H 0.327249 0.522273 0.541339 0.129 Uiso 0.467(6) 1 calc R U P F 1
H2B_11 H 0.378700 0.567710 0.523628 0.129 Uiso 0.467(6) 1 calc R U P F 1
H2C_11 H 0.298934 0.594772 0.569669 0.129 Uiso 0.467(6) 1 calc R U P F 1
C3_11 C 0.2469(17) 0.5925(15) 0.4100(10) 0.089(5) Uani 0.467(6) 1 d D U P F 1
H3A_11 H 0.231566 0.559801 0.397056 0.134 Uiso 0.467(6) 1 calc R U P F 1
H3B_11 H 0.205006 0.635246 0.419243 0.134 Uiso 0.467(6) 1 calc R U P F 1
H3C_11 H 0.287132 0.601206 0.378516 0.134 Uiso 0.467(6) 1 calc R U P F 1
C4_11 C 0.2741(17) 0.4957(11) 0.4844(14) 0.093(5) Uani 0.467(6) 1 d D U P F 1
H4A_11 H 0.254445 0.477613 0.460446 0.139 Uiso 0.467(6) 1 calc R U P F 1
H4B_11 H 0.325117 0.466158 0.482012 0.139 Uiso 0.467(6) 1 calc R U P F 1
H4C_11 H 0.244026 0.497240 0.525318 0.139 Uiso 0.467(6) 1 calc R U P F 1
O1_12 O 0.4462(9) 0.7505(8) 0.4254(7) 0.078(3) Uani 0.533(6) 1 d D U P F 2
N1_12 N 0.4911(10) 0.7604(10) 0.3284(7) 0.085(3) Uani 0.533(6) 1 d D U P F 2
C1_12 C 0.4372(11) 0.7738(12) 0.3764(8) 0.082(3) Uani 0.533(6) 1 d D U P F 2
C2_12 C 0.3594(11) 0.8196(12) 0.3755(11) 0.086(4) Uani 0.533(6) 1 d D U P F 2
H2A_12 H 0.358688 0.834859 0.334950 0.103 Uiso 0.533(6) 1 calc R U P F 2
H2B_12 H 0.325616 0.794255 0.391755 0.103 Uiso 0.533(6) 1 calc R U P F 2
H2C_12 H 0.343695 0.859283 0.399168 0.103 Uiso 0.533(6) 1 calc R U P F 2
C3_12 C 0.4751(15) 0.7776(13) 0.2701(9) 0.089(5) Uani 0.533(6) 1 d D U P F 2
H3A_12 H 0.521483 0.764261 0.238699 0.134 Uiso 0.533(6) 1 calc R U P F 2
H3B_12 H 0.444193 0.752981 0.266868 0.134 Uiso 0.533(6) 1 calc R U P F 2
H3C_12 H 0.449044 0.826680 0.266514 0.134 Uiso 0.533(6) 1 calc R U P F 2
C4_12 C 0.5646(11) 0.7140(12) 0.3292(13) 0.093(5) Uani 0.533(6) 1 d D U P F 2
H4A_12 H 0.597710 0.710249 0.289214 0.139 Uiso 0.533(6) 1 calc R U P F 2
H4B_12 H 0.583065 0.731442 0.354488 0.139 Uiso 0.533(6) 1 calc R U P F 2
H4C_12 H 0.562469 0.669005 0.344381 0.139 Uiso 0.533(6) 1 calc R U P F 2
O1_13 O 0.3841(9) 0.9490(8) 0.2514(7) 0.088(3) Uani 0.522(6) 1 d D U P G 1
N1_13 N 0.2844(9) 1.0057(8) 0.3210(7) 0.069(3) Uani 0.522(6) 1 d D U P G 1
C1_13 C 0.3535(10) 0.9855(11) 0.2959(9) 0.077(3) Uani 0.522(6) 1 d D U P G 1
C2_13 C 0.4003(13) 1.0081(12) 0.3225(11) 0.078(4) Uani 0.522(6) 1 d D U P G 1
H2A_13 H 0.368335 1.035890 0.356448 0.117 Uiso 0.522(6) 1 calc R U P G 1
H2B_13 H 0.436980 0.967898 0.334984 0.117 Uiso 0.522(6) 1 calc R U P G 1
H2C_13 H 0.425480 1.035000 0.292961 0.117 Uiso 0.522(6) 1 calc R U P G 1
C3_13 C 0.2432(12) 1.0426(11) 0.3754(9) 0.068(4) Uani 0.522(6) 1 d D U P G 1
H3A_13 H 0.190558 1.050802 0.383177 0.102 Uiso 0.522(6) 1 calc R U P G 1
H3B_13 H 0.260791 1.015389 0.408137 0.102 Uiso 0.522(6) 1 calc R U P G 1
H3C_13 H 0.250857 1.086231 0.371328 0.102 Uiso 0.522(6) 1 calc R U P G 1
C4_13 C 0.2393(13) 0.9884(13) 0.2917(11) 0.085(4) Uani 0.522(6) 1 d D U P G 1
H4A_13 H 0.187305 1.005942 0.314160 0.127 Uiso 0.522(6) 1 calc R U P G 1
H4B_13 H 0.245381 1.008951 0.251878 0.127 Uiso 0.522(6) 1 calc R U P G 1
H4C_13 H 0.255585 0.938804 0.289783 0.127 Uiso 0.522(6) 1 calc R U P G 1
O1_14 O 0.3358(5) 0.7314(4) 0.5344(4) 0.088(3) Uani 1 1 d D U . F 1
N1_14 N 0.4644(13) 0.7106(15) 0.5217(12) 0.128(6) Uani 0.467(6) 1 d D U P F 1
C1_14 C 0.4021(11) 0.7210(17) 0.5089(13) 0.118(5) Uani 0.467(6) 1 d D U P F 1
C2_14 C 0.387(2) 0.7258(17) 0.4484(14) 0.119(7) Uani 0.467(6) 1 d D U P F 1
H2A_14 H 0.432712 0.719148 0.416941 0.178 Uiso 0.467(6) 1 calc R U P F 1
H2B_14 H 0.366872 0.690583 0.447276 0.178 Uiso 0.467(6) 1 calc R U P F 1
H2C_14 H 0.350764 0.770817 0.443002 0.178 Uiso 0.467(6) 1 calc R U P F 1
C3_14 C 0.4657(18) 0.7197(13) 0.5825(12) 0.095(7) Uani 0.467(6) 1 d D U P F 1
H3A_14 H 0.516694 0.709631 0.582746 0.143 Uiso 0.467(6) 1 calc R U P F 1
H3B_14 H 0.436213 0.766755 0.593796 0.143 Uiso 0.467(6) 1 calc R U P F 1
H3C_14 H 0.445098 0.688561 0.610448 0.143 Uiso 0.467(6) 1 calc R U P F 1
C4_14 C 0.5417(16) 0.683(2) 0.4835(18) 0.147(10) Uani 0.467(6) 1 d D U P F 1
H4A_14 H 0.576114 0.681004 0.505063 0.220 Uiso 0.467(6) 1 calc R U P F 1
H4B_14 H 0.551542 0.636714 0.472409 0.220 Uiso 0.467(6) 1 calc R U P F 1
H4C_14 H 0.548041 0.712131 0.448111 0.220 Uiso 0.467(6) 1 calc R U P F 1
O1_15 O 0.2961(10) 1.2965(9) 0.3995(8) 0.088(3) Uani 0.478(6) 1 d D U P G 2
N1_15 N 0.2361(10) 1.2389(9) 0.4663(8) 0.069(3) Uani 0.478(6) 1 d D U P G 2
C1_15 C 0.2826(12) 1.2697(12) 0.4490(9) 0.077(3) Uani 0.478(6) 1 d D U P G 2
C2_15 C 0.3213(14) 1.2734(14) 0.4933(11) 0.078(4) Uani 0.478(6) 1 d D U P G 2
H2A_15 H 0.304260 1.249673 0.530175 0.117 Uiso 0.478(6) 1 calc R U P G 2
H2B_15 H 0.374717 1.251763 0.477414 0.117 Uiso 0.478(6) 1 calc R U P G 2
H2C_15 H 0.309551 1.321184 0.500756 0.117 Uiso 0.478(6) 1 calc R U P G 2
C3_15 C 0.2136(13) 1.2145(11) 0.5272(9) 0.068(4) Uani 0.478(6) 1 d D U P G 2
H3A_15 H 0.177706 1.192450 0.531062 0.102 Uiso 0.478(6) 1 calc R U P G 2
H3B_15 H 0.256919 1.181544 0.538083 0.102 Uiso 0.478(6) 1 calc R U P G 2
H3C_15 H 0.191149 1.252982 0.553211 0.102 Uiso 0.478(6) 1 calc R U P G 2
C4_15 C 0.1916(14) 1.2365(14) 0.4306(12) 0.085(4) Uani 0.478(6) 1 d D U P G 2
H4A_15 H 0.159746 1.210541 0.451883 0.127 Uiso 0.478(6) 1 calc R U P G 2
H4B_15 H 0.161085 1.282889 0.421755 0.127 Uiso 0.478(6) 1 calc R U P G 2
H4C_15 H 0.223859 1.214330 0.393845 0.127 Uiso 0.478(6) 1 calc R U P G 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_4 1.948(7) . ?
Cu1 O1_3 1.955(6) . ?
Cu1 O1_2 1.964(7) . ?
Cu1 O1_1 1.969(7) . ?
Cu1 O1_7 2.141(8) . ?
Cu1 Cu2 2.6354(19) . ?
Cu2 O2_3 1.944(7) . ?
Cu2 O2_2 1.959(7) . ?
Cu2 O2_1 1.960(7) . ?
Cu2 O2_4 1.986(7) . ?
Cu2 O1_8 2.142(7) . ?
Cu3 O1_5 1.947(7) . ?
Cu3 O1_6 1.953(6) . ?
Cu3 O3_1 1.961(6) . ?
Cu3 O3_3 1.967(7) 2_666 ?
Cu3 O1_14 2.165(8) . ?
Cu3 Cu4 2.6344(18) . ?
Cu4 O2_6 1.949(7) . ?
Cu4 O4_3 1.957(7) 2_666 ?
Cu4 O4_1 1.958(7) . ?
Cu4 O2_5 1.971(7) . ?
Cu4 O1_9 2.141(7) . ?
Cu5 O3_2 1.938(8) . ?
Cu5 O3_4 1.941(8) 2_666 ?
Cu5 O3_6 1.945(7) 2_666 ?
Cu5 O3_5 1.954(7) . ?
Cu5 O5 2.152(8) . ?
Cu5 Cu6 2.626(2) . ?
Cu6 O4_6 1.965(7) 2_666 ?
Cu6 O4_2 1.966(7) . ?
Cu6 O4_5 1.967(7) . ?
Cu6 O4_4 1.978(7) 2_666 ?
Cu6 O1_10 2.144(7) . ?
O1_1 C1_1 1.271(12) . ?
O2_1 C1_1 1.271(12) . ?
O3_1 C14_1 1.261(11) . ?
O4_1 C14_1 1.296(11) . ?
N1_1 C13_1 1.374(13) . ?
N1_1 C7_1 1.375(13) . ?
N1_1 C15_1 1.429(14) . ?
C1_1 C4_1 1.470(15) . ?
C2_1 C3_1 1.384(14) . ?
C2_1 C7_1 1.421(14) . ?
C2_1 C8_1 1.458(14) . ?
C3_1 C4_1 1.372(14) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.399(14) . ?
C5_1 C6_1 1.350(14) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.412(14) . ?
C6_1 H6_1 0.9500 . ?
C8_1 C9_1 1.377(14) . ?
C8_1 C13_1 1.429(14) . ?
C9_1 C10_1 1.380(13) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.427(14) . ?
C10_1 C14_1 1.455(14) . ?
C11_1 C12_1 1.369(14) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.384(14) . ?
C12_1 H12_1 0.9500 . ?
C15_1 C21'_1 1.29(2) . ?
C15_1 C21_1 1.593(17) . ?
C15_1 H15A_1 0.9900 . ?
C15_1 H15B_1 0.9900 . ?
C16_1 C17_1 1.3900 . ?
C16_1 C21_1 1.3900 . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.3900 . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.3900 . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.3900 . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.3900 . ?
C20_1 H20_1 0.9500 . ?
C16'_1 C17'_1 1.3900 . ?
C16'_1 C21'_1 1.3900 . ?
C16'_1 H16'_1 0.9500 . ?
C17'_1 C18'_1 1.3900 . ?
C17'_1 H17'_1 0.9500 . ?
C18'_1 C19'_1 1.3900 . ?
C18'_1 H18'_1 0.9500 . ?
C19'_1 C20'_1 1.3900 . ?
C19'_1 H19'_1 0.9500 . ?
C20'_1 C21'_1 1.3900 . ?
C20'_1 H20'_1 0.9500 . ?
O1_2 C1_2 1.252(12) . ?
O2_2 C1_2 1.275(12) . ?
O3_2 C14_2 1.264(13) . ?
O4_2 C14_2 1.286(13) . ?
N1_2 C7_2 1.374(14) . ?
N1_2 C13_2 1.376(14) . ?
N1_2 C15_2 1.445(15) . ?
C1_2 C4_2 1.468(15) . ?
C2_2 C3_2 1.380(15) . ?
C2_2 C7_2 1.388(15) . ?
C2_2 C8_2 1.445(15) . ?
C3_2 C4_2 1.386(15) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.381(15) . ?
C5_2 C6_2 1.359(15) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.435(16) . ?
C6_2 H6_2 0.9500 . ?
C8_2 C9_2 1.383(15) . ?
C8_2 C13_2 1.397(15) . ?
C9_2 C10_2 1.433(15) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.406(15) . ?
C10_2 C14_2 1.472(16) . ?
C11_2 C12_2 1.341(15) . ?
C11_2 H11_2 0.9500 . ?
C12_2 C13_2 1.419(15) . ?
C12_2 H12_2 0.9500 . ?
C15_2 C21_2 1.497(14) . ?
C15_2 H15A_2 0.9900 . ?
C15_2 H15B_2 0.9900 . ?
C16_2 C17_2 1.3900 . ?
C16_2 C21_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 H18_2 0.9500 . ?
C19_2 C20_2 1.3900 . ?
C19_2 H19_2 0.9500 . ?
C20_2 C21_2 1.3900 . ?
C20_2 H20_2 0.9500 . ?
O1_3 C1_3 1.276(12) . ?
O2_3 C1_3 1.264(12) . ?
O3_3 C14_3 1.257(12) . ?
O4_3 C14_3 1.272(12) . ?
N1_3 C7_3 1.374(14) . ?
N1_3 C13_3 1.401(14) . ?
N1_3 C15_3 1.467(15) . ?
C1_3 C4_3 1.471(15) . ?
C2_3 C3_3 1.384(14) . ?
C2_3 C7_3 1.414(15) . ?
C2_3 C8_3 1.460(15) . ?
C3_3 C4_3 1.387(14) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.418(15) . ?
C5_3 C6_3 1.373(15) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.400(16) . ?
C6_3 H6_3 0.9500 . ?
C8_3 C9_3 1.372(14) . ?
C8_3 C13_3 1.429(15) . ?
C9_3 C10_3 1.377(14) . ?
C9_3 H9_3 0.9500 . ?
C10_3 C11_3 1.420(14) . ?
C10_3 C14_3 1.477(15) . ?
C11_3 C12_3 1.355(15) . ?
C11_3 H11_3 0.9500 . ?
C12_3 C13_3 1.372(16) . ?
C12_3 H12_3 0.9500 . ?
C15_3 C21_3 1.602(19) . ?
C15_3 H15A_3 0.9900 . ?
C15_3 H15B_3 0.9900 . ?
C16_3 C17_3 1.3900 . ?
C16_3 C21_3 1.3900 . ?
C16_3 H16_3 0.9500 . ?
C17_3 C18_3 1.3900 . ?
C17_3 H17_3 0.9500 . ?
C18_3 C19_3 1.3900 . ?
C18_3 H18_3 0.9500 . ?
C19_3 C20_3 1.3900 . ?
C19_3 H19_3 0.9500 . ?
C20_3 C21_3 1.3900 . ?
C20_3 H20_3 0.9500 . ?
O1_4 C1_4 1.281(12) . ?
O2_4 C1_4 1.251(12) . ?
O3_4 C14_4 1.267(14) . ?
O4_4 C14_4 1.287(13) . ?
N1_4 C13_4 1.387(16) . ?
N1_4 C7_4 1.408(15) . ?
N1_4 C15_4 1.465(16) . ?
C1_4 C4_4 1.461(16) . ?
C2_4 C7_4 1.399(16) . ?
C2_4 C3_4 1.401(16) . ?
C2_4 C8_4 1.474(16) . ?
C3_4 C4_4 1.388(15) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.424(15) . ?
C5_4 C6_4 1.372(16) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C7_4 1.380(16) . ?
C6_4 H6_4 0.9500 . ?
C8_4 C9_4 1.357(16) . ?
C8_4 C13_4 1.415(17) . ?
C9_4 C10_4 1.369(16) . ?
C9_4 H9_4 0.9500 . ?
C10_4 C11_4 1.413(16) . ?
C10_4 C14_4 1.458(17) . ?
C11_4 C12_4 1.322(16) . ?
C11_4 H11_4 0.9500 . ?
C12_4 C13_4 1.385(17) . ?
C12_4 H12_4 0.9500 . ?
C15_4 C21_4 1.434(16) . ?
C15_4 C21'_4 1.50(2) . ?
C15_4 H15A_4 0.9900 . ?
C15_4 H15B_4 0.9900 . ?
C16_4 C17_4 1.3900 . ?
C16_4 C21_4 1.3900 . ?
C16_4 H16_4 0.9500 . ?
C17_4 C18_4 1.3900 . ?
C17_4 H17_4 0.9500 . ?
C18_4 C19_4 1.3900 . ?
C18_4 H18_4 0.9500 . ?
C19_4 C20_4 1.3900 . ?
C19_4 H19_4 0.9500 . ?
C20_4 C21_4 1.3900 . ?
C20_4 H20_4 0.9500 . ?
C16'_4 C17'_4 1.3900 . ?
C16'_4 C21'_4 1.3900 . ?
C16'_4 H16'_4 0.9500 . ?
C17'_4 C18'_4 1.3900 . ?
C17'_4 H17'_4 0.9500 . ?
C18'_4 C19'_4 1.3900 . ?
C18'_4 H18'_4 0.9500 . ?
C19'_4 C20'_4 1.3900 . ?
C19'_4 H19'_4 0.9500 . ?
C20'_4 C21'_4 1.3900 . ?
C20'_4 H20'_4 0.9500 . ?
O1_5 C1_5 1.246(11) . ?
O2_5 C1_5 1.274(11) . ?
O3_5 C14_5 1.274(12) . ?
O4_5 C14_5 1.255(12) . ?
N1_5 C7_5 1.371(15) . ?
N1_5 C13_5 1.399(14) . ?
N1_5 C15'_5 1.467(17) . ?
N1_5 C15_5 1.467(17) . ?
C1_5 C4_5 1.478(15) . ?
C2_5 C3_5 1.396(15) . ?
C2_5 C7_5 1.404(15) . ?
C2_5 C8_5 1.464(16) . ?
C3_5 C4_5 1.394(14) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.392(15) . ?
C5_5 C6_5 1.390(16) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C7_5 1.401(16) . ?
C6_5 H6_5 0.9500 . ?
C8_5 C9_5 1.378(15) . ?
C8_5 C13_5 1.413(15) . ?
C9_5 C10_5 1.382(15) . ?
C9_5 H9_5 0.9500 . ?
C10_5 C11_5 1.400(15) . ?
C10_5 C14_5 1.476(15) . ?
C11_5 C12_5 1.356(15) . ?
C11_5 H11_5 0.9500 . ?
C12_5 C13_5 1.391(16) . ?
C12_5 H12_5 0.9500 . ?
C15_5 C21_5 1.383(16) . ?
C15_5 H15A_5 0.9900 . ?
C15_5 H15B_5 0.9900 . ?
C16_5 C17_5 1.3900 . ?
C16_5 C21_5 1.3900 . ?
C16_5 H16_5 0.9500 . ?
C17_5 C18_5 1.3900 . ?
C17_5 H17_5 0.9500 . ?
C18_5 C19_5 1.3900 . ?
C18_5 H18_5 0.9500 . ?
C19_5 C20_5 1.3900 . ?
C19_5 H19_5 0.9500 . ?
C20_5 C21_5 1.3900 . ?
C20_5 H20_5 0.9500 . ?
C15'_5 C21'_5 1.416(19) . ?
C15'_5 H15C_5 0.9900 . ?
C15'_5 H15D_5 0.9900 . ?
C16'_5 C17'_5 1.3900 . ?
C16'_5 C21'_5 1.3900 . ?
C16'_5 H16'_5 0.9500 . ?
C17'_5 C18'_5 1.3900 . ?
C17'_5 H17'_5 0.9500 . ?
C18'_5 C19'_5 1.3900 . ?
C18'_5 H18'_5 0.9500 . ?
C19'_5 C20'_5 1.3900 . ?
C19'_5 H19'_5 0.9500 . ?
C20'_5 C21'_5 1.3900 . ?
C20'_5 H20'_5 0.9500 . ?
O1_6 C1_6 1.278(11) . ?
O2_6 C1_6 1.263(11) . ?
O3_6 C14_6 1.264(12) . ?
O4_6 C14_6 1.272(12) . ?
N1_6 C13_6 1.383(13) . ?
N1_6 C7_6 1.396(13) . ?
N1_6 C15_6 1.467(14) . ?
C1_6 C4_6 1.466(15) . ?
C2_6 C3_6 1.376(14) . ?
C2_6 C7_6 1.396(14) . ?
C2_6 C8_6 1.459(15) . ?
C3_6 C4_6 1.389(14) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.426(14) . ?
C5_6 C6_6 1.384(15) . ?
C5_6 H5_6 0.9500 . ?
C6_6 C7_6 1.398(14) . ?
C6_6 H6_6 0.9500 . ?
C8_6 C9_6 1.371(14) . ?
C8_6 C13_6 1.394(14) . ?
C9_6 C10_6 1.377(14) . ?
C9_6 H9_6 0.9500 . ?
C10_6 C11_6 1.422(15) . ?
C10_6 C14_6 1.483(15) . ?
C11_6 C12_6 1.361(15) . ?
C11_6 H11_6 0.9500 . ?
C12_6 C13_6 1.382(15) . ?
C12_6 H12_6 0.9500 . ?
C15_6 C21_6 1.499(13) . ?
C15_6 H15A_6 0.9900 . ?
C15_6 H15B_6 0.9900 . ?
C16_6 C17_6 1.3900 . ?
C16_6 C21_6 1.3900 . ?
C16_6 H16_6 0.9500 . ?
C17_6 C18_6 1.3900 . ?
C17_6 H17_6 0.9500 . ?
C18_6 C19_6 1.3900 . ?
C18_6 H18_6 0.9500 . ?
C19_6 C20_6 1.3900 . ?
C19_6 H19_6 0.9500 . ?
C20_6 C21_6 1.3900 . ?
C20_6 H20_6 0.9500 . ?
O1_7 C1_7 1.228(13) . ?
N1_7 C1_7 1.342(13) . ?
N1_7 C4_7 1.421(14) . ?
N1_7 C3_7 1.495(15) . ?
C1_7 C2_7 1.586(15) . ?
C2_7 H2A_7 0.9800 . ?
C2_7 H2B_7 0.9800 . ?
C2_7 H2C_7 0.9800 . ?
C3_7 H3A_7 0.9800 . ?
C3_7 H3B_7 0.9800 . ?
C3_7 H3C_7 0.9800 . ?
C4_7 H4A_7 0.9800 . ?
C4_7 H4B_7 0.9800 . ?
C4_7 H4C_7 0.9800 . ?
O1_8 C1_8 1.246(12) . ?
N1_8 C1_8 1.286(13) . ?
N1_8 C4_8 1.456(14) . ?
N1_8 C3_8 1.491(14) . ?
C1_8 C2_8 1.565(14) . ?
C2_8 H2A_8 0.9800 . ?
C2_8 H2B_8 0.9800 . ?
C2_8 H2C_8 0.9800 . ?
C3_8 H3A_8 0.9800 . ?
C3_8 H3B_8 0.9800 . ?
C3_8 H3C_8 0.9800 . ?
C4_8 H4A_8 0.9800 . ?
C4_8 H4B_8 0.9800 . ?
C4_8 H4C_8 0.9800 . ?
O1_9 C1_9 1.226(11) . ?
N1_9 C1_9 1.311(12) . ?
N1_9 C4_9 1.434(13) . ?
N1_9 C3_9 1.480(13) . ?
C1_9 C2_9 1.522(13) . ?
C2_9 H2A_9 0.9800 . ?
C2_9 H2B_9 0.9800 . ?
C2_9 H2C_9 0.9800 . ?
C3_9 H3A_9 0.9800 . ?
C3_9 H3B_9 0.9800 . ?
C3_9 H3C_9 0.9800 . ?
C4_9 H4A_9 0.9800 . ?
C4_9 H4B_9 0.9800 . ?
C4_9 H4C_9 0.9800 . ?
O1_10 C1_10 1.281(12) . ?
N1_10 C1_10 1.274(13) . ?
N1_10 C4_10 1.461(13) . ?
N1_10 C3_10 1.498(14) . ?
C1_10 C2_10 1.544(14) . ?
C2_10 H2A_10 0.9800 . ?
C2_10 H2B_10 0.9800 . ?
C2_10 H2C_10 0.9800 . ?
C3_10 H3A_10 0.9800 . ?
C3_10 H3B_10 0.9800 . ?
C3_10 H3C_10 0.9800 . ?
C4_10 H4A_10 0.9800 . ?
C4_10 H4B_10 0.9800 . ?
C4_10 H4C_10 0.9800 . ?
O1_11 C1_11 1.238(15) . ?
N1_11 C1_11 1.283(16) . ?
N1_11 C4_11 1.466(16) . ?
N1_11 C3_11 1.468(16) . ?
C1_11 C2_11 1.536(17) . ?
C2_11 H2A_11 0.9800 . ?
C2_11 H2B_11 0.9800 . ?
C2_11 H2C_11 0.9800 . ?
C3_11 H3A_11 0.9800 . ?
C3_11 H3B_11 0.9800 . ?
C3_11 H3C_11 0.9800 . ?
C4_11 H4A_11 0.9800 . ?
C4_11 H4B_11 0.9800 . ?
C4_11 H4C_11 0.9800 . ?
O1_12 C1_12 1.246(15) . ?
N1_12 C1_12 1.298(15) . ?
N1_12 C4_12 1.455(16) . ?
N1_12 C3_12 1.496(16) . ?
C1_12 C2_12 1.523(16) . ?
C2_12 H2A_12 0.9800 . ?
C2_12 H2B_12 0.9800 . ?
C2_12 H2C_12 0.9800 . ?
C3_12 H3A_12 0.9800 . ?
C3_12 H3B_12 0.9800 . ?
C3_12 H3C_12 0.9800 . ?
C4_12 H4A_12 0.9800 . ?
C4_12 H4B_12 0.9800 . ?
C4_12 H4C_12 0.9800 . ?
O1_13 C1_13 1.265(15) . ?
N1_13 C1_13 1.274(15) . ?
N1_13 C3_13 1.468(15) . ?
N1_13 C4_13 1.481(16) . ?
C1_13 C2_13 1.536(16) . ?
C2_13 H2A_13 0.9800 . ?
C2_13 H2B_13 0.9800 . ?
C2_13 H2C_13 0.9800 . ?
C3_13 H3A_13 0.9800 . ?
C3_13 H3B_13 0.9800 . ?
C3_13 H3C_13 0.9800 . ?
C4_13 H4A_13 0.9800 . ?
C4_13 H4B_13 0.9800 . ?
C4_13 H4C_13 0.9800 . ?
O1_14 C1_14 1.244(16) . ?
N1_14 C1_14 1.330(16) . ?
N1_14 C4_14 1.493(17) . ?
N1_14 C3_14 1.509(17) . ?
C1_14 C2_14 1.557(18) . ?
C2_14 H2A_14 0.9800 . ?
C2_14 H2B_14 0.9800 . ?
C2_14 H2C_14 0.9800 . ?
C3_14 H3A_14 0.9800 . ?
C3_14 H3B_14 0.9800 . ?
C3_14 H3C_14 0.9800 . ?
C4_14 H4A_14 0.9800 . ?
C4_14 H4B_14 0.9800 . ?
C4_14 H4C_14 0.9800 . ?
O1_15 C1_15 1.232(15) . ?
N1_15 C1_15 1.277(16) . ?
N1_15 C4_15 1.446(16) . ?
N1_15 C3_15 1.464(16) . ?
C1_15 C2_15 1.533(17) . ?
C2_15 H2A_15 0.9800 . ?
C2_15 H2B_15 0.9800 . ?
C2_15 H2C_15 0.9800 . ?
C3_15 H3A_15 0.9800 . ?
C3_15 H3B_15 0.9800 . ?
C3_15 H3C_15 0.9800 . ?
C4_15 H4A_15 0.9800 . ?
C4_15 H4B_15 0.9800 . ?
C4_15 H4C_15 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
O1_4 Cu1 O1_3 90.6(3) . . ?
O1_4 Cu1 O1_2 169.4(3) . . ?
O1_3 Cu1 O1_2 89.7(3) . . ?
O1_4 Cu1 O1_1 88.5(3) . . ?
O1_3 Cu1 O1_1 167.6(3) . . ?
O1_2 Cu1 O1_1 89.0(3) . . ?
O1_4 Cu1 O1_7 95.6(3) . . ?
O1_3 Cu1 O1_7 95.1(3) . . ?
O1_2 Cu1 O1_7 95.0(3) . . ?
O1_1 Cu1 O1_7 97.3(3) . . ?
O1_4 Cu1 Cu2 85.1(2) . . ?
O1_3 Cu1 Cu2 85.0(2) . . ?
O1_2 Cu1 Cu2 84.4(2) . . ?
O1_1 Cu1 Cu2 82.5(2) . . ?
O1_7 Cu1 Cu2 179.3(2) . . ?
O2_3 Cu2 O2_2 91.5(3) . . ?
O2_3 Cu2 O2_1 169.0(3) . . ?
O2_2 Cu2 O2_1 87.4(3) . . ?
O2_3 Cu2 O2_4 91.0(3) . . ?
O2_2 Cu2 O2_4 166.5(3) . . ?
O2_1 Cu2 O2_4 87.6(3) . . ?
O2_3 Cu2 O1_8 97.3(3) . . ?
O2_2 Cu2 O1_8 99.9(3) . . ?
O2_1 Cu2 O1_8 93.7(3) . . ?
O2_4 Cu2 O1_8 93.0(3) . . ?
O2_3 Cu2 Cu1 83.2(2) . . ?
O2_2 Cu2 Cu1 84.0(2) . . ?
O2_1 Cu2 Cu1 85.8(2) . . ?
O2_4 Cu2 Cu1 83.1(2) . . ?
O1_8 Cu2 Cu1 176.1(2) . . ?
O1_5 Cu3 O1_6 168.7(3) . . ?
O1_5 Cu3 O3_1 90.8(3) . . ?
O1_6 Cu3 O3_1 90.8(3) . . ?
O1_5 Cu3 O3_3 87.5(3) . 2_666 ?
O1_6 Cu3 O3_3 88.7(3) . 2_666 ?
O3_1 Cu3 O3_3 168.4(3) . 2_666 ?
O1_5 Cu3 O1_14 100.9(3) . . ?
O1_6 Cu3 O1_14 90.1(3) . . ?
O3_1 Cu3 O1_14 92.7(3) . . ?
O3_3 Cu3 O1_14 98.9(3) 2_666 . ?
O1_5 Cu3 Cu4 85.22(19) . . ?
O1_6 Cu3 Cu4 83.90(19) . . ?
O3_1 Cu3 Cu4 83.18(18) . . ?
O3_3 Cu3 Cu4 85.2(2) 2_666 . ?
O1_14 Cu3 Cu4 172.7(3) . . ?
O2_6 Cu4 O4_3 90.0(3) . 2_666 ?
O2_6 Cu4 O4_1 90.3(3) . . ?
O4_3 Cu4 O4_1 168.3(3) 2_666 . ?
O2_6 Cu4 O2_5 167.1(3) . . ?
O4_3 Cu4 O2_5 87.9(3) 2_666 . ?
O4_1 Cu4 O2_5 89.2(3) . . ?
O2_6 Cu4 O1_9 92.5(3) . . ?
O4_3 Cu4 O1_9 90.6(3) 2_666 . ?
O4_1 Cu4 O1_9 101.1(3) . . ?
O2_5 Cu4 O1_9 100.2(3) . . ?
O2_6 Cu4 Cu3 84.28(19) . . ?
O4_3 Cu4 Cu3 83.2(2) 2_666 . ?
O4_1 Cu4 Cu3 85.17(19) . . ?
O2_5 Cu4 Cu3 82.87(19) . . ?
O1_9 Cu4 Cu3 173.0(2) . . ?
O3_2 Cu5 O3_4 169.0(3) . 2_666 ?
O3_2 Cu5 O3_6 89.8(3) . 2_666 ?
O3_4 Cu5 O3_6 89.0(3) 2_666 2_666 ?
O3_2 Cu5 O3_5 89.3(3) . . ?
O3_4 Cu5 O3_5 89.4(3) 2_666 . ?
O3_6 Cu5 O3_5 166.9(3) 2_666 . ?
O3_2 Cu5 O5 98.2(3) . . ?
O3_4 Cu5 O5 92.8(3) 2_666 . ?
O3_6 Cu5 O5 98.3(3) 2_666 . ?
O3_5 Cu5 O5 94.7(3) . . ?
O3_2 Cu5 Cu6 86.3(2) . . ?
O3_4 Cu5 Cu6 82.7(2) 2_666 . ?
O3_6 Cu5 Cu6 83.5(2) 2_666 . ?
O3_5 Cu5 Cu6 83.4(2) . . ?
O5 Cu5 Cu6 175.1(3) . . ?
O4_6 Cu6 O4_2 89.8(3) 2_666 . ?
O4_6 Cu6 O4_5 168.6(3) 2_666 . ?
O4_2 Cu6 O4_5 89.5(3) . . ?
O4_6 Cu6 O4_4 88.8(3) 2_666 2_666 ?
O4_2 Cu6 O4_4 167.0(3) . 2_666 ?
O4_5 Cu6 O4_4 89.3(3) . 2_666 ?
O4_6 Cu6 O1_10 99.0(3) 2_666 . ?
O4_2 Cu6 O1_10 96.6(3) . . ?
O4_5 Cu6 O1_10 92.4(3) . . ?
O4_4 Cu6 O1_10 96.4(3) 2_666 . ?
O4_6 Cu6 Cu5 84.5(2) 2_666 . ?
O4_2 Cu6 Cu5 81.9(2) . . ?
O4_5 Cu6 Cu5 84.2(2) . . ?
O4_4 Cu6 Cu5 85.0(2) 2_666 . ?
O1_10 Cu6 Cu5 176.3(2) . . ?
C1_1 O1_1 Cu1 125.8(6) . . ?
C1_1 O2_1 Cu2 122.3(6) . . ?
C14_1 O3_1 Cu3 126.1(6) . . ?
C14_1 O4_1 Cu4 123.0(6) . . ?
C13_1 N1_1 C7_1 108.6(8) . . ?
C13_1 N1_1 C15_1 127.2(9) . . ?
C7_1 N1_1 C15_1 124.2(9) . . ?
O1_1 C1_1 O2_1 123.3(9) . . ?
O1_1 C1_1 C4_1 118.6(9) . . ?
O2_1 C1_1 C4_1 118.0(9) . . ?
C3_1 C2_1 C7_1 119.9(9) . . ?
C3_1 C2_1 C8_1 134.7(9) . . ?
C7_1 C2_1 C8_1 105.4(9) . . ?
C4_1 C3_1 C2_1 119.7(10) . . ?
C4_1 C3_1 H3_1 120.1 . . ?
C2_1 C3_1 H3_1 120.1 . . ?
C3_1 C4_1 C5_1 119.2(10) . . ?
C3_1 C4_1 C1_1 119.9(9) . . ?
C5_1 C4_1 C1_1 120.9(9) . . ?
C6_1 C5_1 C4_1 123.8(10) . . ?
C6_1 C5_1 H5_1 118.1 . . ?
C4_1 C5_1 H5_1 118.1 . . ?
C5_1 C6_1 C7_1 117.1(10) . . ?
C5_1 C6_1 H6_1 121.5 . . ?
C7_1 C6_1 H6_1 121.5 . . ?
N1_1 C7_1 C6_1 129.4(9) . . ?
N1_1 C7_1 C2_1 110.3(9) . . ?
C6_1 C7_1 C2_1 120.2(9) . . ?
C9_1 C8_1 C13_1 119.7(9) . . ?
C9_1 C8_1 C2_1 134.1(9) . . ?
C13_1 C8_1 C2_1 106.2(9) . . ?
C8_1 C9_1 C10_1 121.2(9) . . ?
C8_1 C9_1 H9_1 119.4 . . ?
C10_1 C9_1 H9_1 119.4 . . ?
C9_1 C10_1 C11_1 117.4(9) . . ?
C9_1 C10_1 C14_1 120.8(9) . . ?
C11_1 C10_1 C14_1 121.9(8) . . ?
C12_1 C11_1 C10_1 123.3(9) . . ?
C12_1 C11_1 H11_1 118.4 . . ?
C10_1 C11_1 H11_1 118.4 . . ?
C11_1 C12_1 C13_1 118.0(9) . . ?
C11_1 C12_1 H12_1 121.0 . . ?
C13_1 C12_1 H12_1 121.0 . . ?
N1_1 C13_1 C12_1 130.1(9) . . ?
N1_1 C13_1 C8_1 109.4(8) . . ?
C12_1 C13_1 C8_1 120.4(10) . . ?
O3_1 C14_1 O4_1 122.3(9) . . ?
O3_1 C14_1 C10_1 119.9(8) . . ?
O4_1 C14_1 C10_1 117.8(9) . . ?
C21'_1 C15_1 N1_1 125.0(19) . . ?
N1_1 C15_1 C21_1 109.5(11) . . ?
N1_1 C15_1 H15A_1 109.8 . . ?
C21_1 C15_1 H15A_1 109.8 . . ?
N1_1 C15_1 H15B_1 109.8 . . ?
C21_1 C15_1 H15B_1 109.8 . . ?
H15A_1 C15_1 H15B_1 108.2 . . ?
C17_1 C16_1 C21_1 120.0 . . ?
C17_1 C16_1 H16_1 120.0 . . ?
C21_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 . . ?
C19_1 C18_1 C17_1 120.0 . . ?
C19_1 C18_1 H18_1 120.0 . . ?
C17_1 C18_1 H18_1 120.0 . . ?
C20_1 C19_1 C18_1 120.0 . . ?
C20_1 C19_1 H19_1 120.0 . . ?
C18_1 C19_1 H19_1 120.0 . . ?
C19_1 C20_1 C21_1 120.0 . . ?
C19_1 C20_1 H20_1 120.0 . . ?
C21_1 C20_1 H20_1 120.0 . . ?
C20_1 C21_1 C16_1 120.0 . . ?
C20_1 C21_1 C15_1 116.3(10) . . ?
C16_1 C21_1 C15_1 123.7(10) . . ?
C17'_1 C16'_1 C21'_1 120.0 . . ?
C17'_1 C16'_1 H16'_1 120.0 . . ?
C21'_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 . . ?
C19'_1 C18'_1 C17'_1 120.0 . . ?
C19'_1 C18'_1 H18'_1 120.0 . . ?
C17'_1 C18'_1 H18'_1 120.0 . . ?
C20'_1 C19'_1 C18'_1 120.0 . . ?
C20'_1 C19'_1 H19'_1 120.0 . . ?
C18'_1 C19'_1 H19'_1 120.0 . . ?
C19'_1 C20'_1 C21'_1 120.0 . . ?
C19'_1 C20'_1 H20'_1 120.0 . . ?
C21'_1 C20'_1 H20'_1 120.0 . . ?
C15_1 C21'_1 C20'_1 119(2) . . ?
C15_1 C21'_1 C16'_1 121(2) . . ?
C20'_1 C21'_1 C16'_1 120.0 . . ?
C1_2 O1_2 Cu1 123.3(7) . . ?
C1_2 O2_2 Cu2 123.5(7) . . ?
C14_2 O3_2 Cu5 121.3(7) . . ?
C14_2 O4_2 Cu6 124.1(7) . . ?
C7_2 N1_2 C13_2 107.5(9) . . ?
C7_2 N1_2 C15_2 127.0(10) . . ?
C13_2 N1_2 C15_2 124.8(10) . . ?
O1_2 C1_2 O2_2 124.5(10) . . ?
O1_2 C1_2 C4_2 117.9(10) . . ?
O2_2 C1_2 C4_2 117.6(10) . . ?
C3_2 C2_2 C7_2 119.5(10) . . ?
C3_2 C2_2 C8_2 134.8(10) . . ?
C7_2 C2_2 C8_2 105.6(10) . . ?
C2_2 C3_2 C4_2 121.2(10) . . ?
C2_2 C3_2 H3_2 119.4 . . ?
C4_2 C3_2 H3_2 119.4 . . ?
C5_2 C4_2 C3_2 118.1(10) . . ?
C5_2 C4_2 C1_2 121.5(10) . . ?
C3_2 C4_2 C1_2 120.2(10) . . ?
C6_2 C5_2 C4_2 124.0(11) . . ?
C6_2 C5_2 H5_2 118.0 . . ?
C4_2 C5_2 H5_2 118.0 . . ?
C5_2 C6_2 C7_2 116.8(11) . . ?
C5_2 C6_2 H6_2 121.6 . . ?
C7_2 C6_2 H6_2 121.6 . . ?
N1_2 C7_2 C2_2 110.6(10) . . ?
N1_2 C7_2 C6_2 129.0(10) . . ?
C2_2 C7_2 C6_2 120.3(10) . . ?
C9_2 C8_2 C13_2 120.2(10) . . ?
C9_2 C8_2 C2_2 133.2(10) . . ?
C13_2 C8_2 C2_2 106.6(10) . . ?
C8_2 C9_2 C10_2 119.0(10) . . ?
C8_2 C9_2 H9_2 120.5 . . ?
C10_2 C9_2 H9_2 120.5 . . ?
C11_2 C10_2 C9_2 118.6(10) . . ?
C11_2 C10_2 C14_2 123.1(10) . . ?
C9_2 C10_2 C14_2 118.4(10) . . ?
C12_2 C11_2 C10_2 122.7(10) . . ?
C12_2 C11_2 H11_2 118.6 . . ?
C10_2 C11_2 H11_2 118.6 . . ?
C11_2 C12_2 C13_2 118.6(10) . . ?
C11_2 C12_2 H12_2 120.7 . . ?
C13_2 C12_2 H12_2 120.7 . . ?
N1_2 C13_2 C8_2 109.5(10) . . ?
N1_2 C13_2 C12_2 129.6(10) . . ?
C8_2 C13_2 C12_2 120.9(11) . . ?
O3_2 C14_2 O4_2 124.1(10) . . ?
O3_2 C14_2 C10_2 120.4(10) . . ?
O4_2 C14_2 C10_2 115.5(10) . . ?
N1_2 C15_2 C21_2 113.2(10) . . ?
N1_2 C15_2 H15A_2 108.9 . . ?
C21_2 C15_2 H15A_2 108.9 . . ?
N1_2 C15_2 H15B_2 108.9 . . ?
C21_2 C15_2 H15B_2 108.9 . . ?
H15A_2 C15_2 H15B_2 107.7 . . ?
C17_2 C16_2 C21_2 120.0 . . ?
C17_2 C16_2 H16_2 120.0 . . ?
C21_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 . . ?
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 C21_2 120.0 . . ?
C19_2 C20_2 H20_2 120.0 . . ?
C21_2 C20_2 H20_2 120.0 . . ?
C20_2 C21_2 C16_2 120.0 . . ?
C20_2 C21_2 C15_2 121.1(9) . . ?
C16_2 C21_2 C15_2 118.8(9) . . ?
C1_3 O1_3 Cu1 122.4(6) . . ?
C1_3 O2_3 Cu2 125.4(6) . . ?
C14_3 O3_3 Cu3 121.9(6) . 2_666 ?
C14_3 O4_3 Cu4 124.4(6) . 2_666 ?
C7_3 N1_3 C13_3 109.5(8) . . ?
C7_3 N1_3 C15_3 125.9(10) . . ?
C13_3 N1_3 C15_3 123.8(10) . . ?
O2_3 C1_3 O1_3 123.7(9) . . ?
O2_3 C1_3 C4_3 119.5(9) . . ?
O1_3 C1_3 C4_3 116.8(9) . . ?
C3_3 C2_3 C7_3 120.3(10) . . ?
C3_3 C2_3 C8_3 133.9(10) . . ?
C7_3 C2_3 C8_3 105.8(9) . . ?
C2_3 C3_3 C4_3 119.6(9) . . ?
C2_3 C3_3 H3_3 120.2 . . ?
C4_3 C3_3 H3_3 120.2 . . ?
C3_3 C4_3 C5_3 119.1(10) . . ?
C3_3 C4_3 C1_3 120.8(9) . . ?
C5_3 C4_3 C1_3 120.1(9) . . ?
C6_3 C5_3 C4_3 122.5(10) . . ?
C6_3 C5_3 H5_3 118.7 . . ?
C4_3 C5_3 H5_3 118.7 . . ?
C5_3 C6_3 C7_3 117.4(10) . . ?
C5_3 C6_3 H6_3 121.3 . . ?
C7_3 C6_3 H6_3 121.3 . . ?
N1_3 C7_3 C6_3 129.1(10) . . ?
N1_3 C7_3 C2_3 109.9(9) . . ?
C6_3 C7_3 C2_3 121.0(10) . . ?
C9_3 C8_3 C13_3 118.4(9) . . ?
C9_3 C8_3 C2_3 134.4(9) . . ?
C13_3 C8_3 C2_3 107.1(9) . . ?
C8_3 C9_3 C10_3 120.5(9) . . ?
C8_3 C9_3 H9_3 119.8 . . ?
C10_3 C9_3 H9_3 119.8 . . ?
C9_3 C10_3 C11_3 118.7(10) . . ?
C9_3 C10_3 C14_3 121.3(9) . . ?
C11_3 C10_3 C14_3 120.0(9) . . ?
C12_3 C11_3 C10_3 123.0(10) . . ?
C12_3 C11_3 H11_3 118.5 . . ?
C10_3 C11_3 H11_3 118.5 . . ?
C11_3 C12_3 C13_3 117.0(10) . . ?
C11_3 C12_3 H12_3 121.5 . . ?
C13_3 C12_3 H12_3 121.5 . . ?
C12_3 C13_3 N1_3 130.0(10) . . ?
C12_3 C13_3 C8_3 122.5(11) . . ?
N1_3 C13_3 C8_3 107.6(9) . . ?
O3_3 C14_3 O4_3 124.9(9) . . ?
O3_3 C14_3 C10_3 117.6(9) . . ?
O4_3 C14_3 C10_3 117.4(9) . . ?
N1_3 C15_3 C21_3 111.3(12) . . ?
N1_3 C15_3 H15A_3 109.4 . . ?
C21_3 C15_3 H15A_3 109.4 . . ?
N1_3 C15_3 H15B_3 109.4 . . ?
C21_3 C15_3 H15B_3 109.4 . . ?
H15A_3 C15_3 H15B_3 108.0 . . ?
C17_3 C16_3 C21_3 120.0 . . ?
C17_3 C16_3 H16_3 120.0 . . ?
C21_3 C16_3 H16_3 120.0 . . ?
C16_3 C17_3 C18_3 120.0 . . ?
C16_3 C17_3 H17_3 120.0 . . ?
C18_3 C17_3 H17_3 120.0 . . ?
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 . . ?
C21_3 C20_3 C19_3 120.0 . . ?
C21_3 C20_3 H20_3 120.0 . . ?
C19_3 C20_3 H20_3 120.0 . . ?
C20_3 C21_3 C16_3 120.0 . . ?
C20_3 C21_3 C15_3 123.1(9) . . ?
C16_3 C21_3 C15_3 116.9(9) . . ?
C1_4 O1_4 Cu1 122.7(7) . . ?
C1_4 O2_4 Cu2 124.2(7) . . ?
C14_4 O3_4 Cu5 126.0(7) . 2_666 ?
C14_4 O4_4 Cu6 121.1(7) . 2_666 ?
C13_4 N1_4 C7_4 107.6(10) . . ?
C13_4 N1_4 C15_4 127.2(10) . . ?
C7_4 N1_4 C15_4 123.6(10) . . ?
O2_4 C1_4 O1_4 123.9(10) . . ?
O2_4 C1_4 C4_4 118.5(10) . . ?
O1_4 C1_4 C4_4 117.5(10) . . ?
C7_4 C2_4 C3_4 119.0(11) . . ?
C7_4 C2_4 C8_4 106.8(10) . . ?
C3_4 C2_4 C8_4 134.1(11) . . ?
C4_4 C3_4 C2_4 119.1(11) . . ?
C4_4 C3_4 H3_4 120.5 . . ?
C2_4 C3_4 H3_4 120.5 . . ?
C3_4 C4_4 C5_4 120.5(11) . . ?
C3_4 C4_4 C1_4 119.7(10) . . ?
C5_4 C4_4 C1_4 119.8(10) . . ?
C6_4 C5_4 C4_4 120.1(11) . . ?
C6_4 C5_4 H5_4 119.9 . . ?
C4_4 C5_4 H5_4 119.9 . . ?
C5_4 C6_4 C7_4 119.0(11) . . ?
C5_4 C6_4 H6_4 120.5 . . ?
C7_4 C6_4 H6_4 120.5 . . ?
C6_4 C7_4 C2_4 122.3(11) . . ?
C6_4 C7_4 N1_4 128.1(11) . . ?
C2_4 C7_4 N1_4 109.7(11) . . ?
C9_4 C8_4 C13_4 120.6(11) . . ?
C9_4 C8_4 C2_4 133.9(11) . . ?
C13_4 C8_4 C2_4 105.4(10) . . ?
C8_4 C9_4 C10_4 120.3(11) . . ?
C8_4 C9_4 H9_4 119.9 . . ?
C10_4 C9_4 H9_4 119.9 . . ?
C9_4 C10_4 C11_4 118.5(11) . . ?
C9_4 C10_4 C14_4 119.8(11) . . ?
C11_4 C10_4 C14_4 121.7(11) . . ?
C12_4 C11_4 C10_4 121.9(11) . . ?
C12_4 C11_4 H11_4 119.1 . . ?
C10_4 C11_4 H11_4 119.1 . . ?
C11_4 C12_4 C13_4 120.3(12) . . ?
C11_4 C12_4 H12_4 119.8 . . ?
C13_4 C12_4 H12_4 119.8 . . ?
C12_4 C13_4 N1_4 131.2(12) . . ?
C12_4 C13_4 C8_4 118.4(12) . . ?
N1_4 C13_4 C8_4 110.4(10) . . ?
O3_4 C14_4 O4_4 122.7(11) . . ?
O3_4 C14_4 C10_4 119.3(11) . . ?
O4_4 C14_4 C10_4 118.0(11) . . ?
C21_4 C15_4 N1_4 108.4(11) . . ?
N1_4 C15_4 C21'_4 122.1(16) . . ?
C21_4 C15_4 H15A_4 110.0 . . ?
N1_4 C15_4 H15A_4 110.0 . . ?
C21_4 C15_4 H15B_4 110.0 . . ?
N1_4 C15_4 H15B_4 110.0 . . ?
H15A_4 C15_4 H15B_4 108.4 . . ?
C17_4 C16_4 C21_4 120.0 . . ?
C17_4 C16_4 H16_4 120.0 . . ?
C21_4 C16_4 H16_4 120.0 . . ?
C18_4 C17_4 C16_4 120.0 . . ?
C18_4 C17_4 H17_4 120.0 . . ?
C16_4 C17_4 H17_4 120.0 . . ?
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 C21_4 120.0 . . ?
C19_4 C20_4 H20_4 120.0 . . ?
C21_4 C20_4 H20_4 120.0 . . ?
C20_4 C21_4 C16_4 120.0 . . ?
C20_4 C21_4 C15_4 121.7(11) . . ?
C16_4 C21_4 C15_4 117.8(11) . . ?
C17'_4 C16'_4 C21'_4 120.0 . . ?
C17'_4 C16'_4 H16'_4 120.0 . . ?
C21'_4 C16'_4 H16'_4 120.0 . . ?
C18'_4 C17'_4 C16'_4 120.0 . . ?
C18'_4 C17'_4 H17'_4 120.0 . . ?
C16'_4 C17'_4 H17'_4 120.0 . . ?
C19'_4 C18'_4 C17'_4 120.0 . . ?
C19'_4 C18'_4 H18'_4 120.0 . . ?
C17'_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 . . ?
C21'_4 C20'_4 C19'_4 120.0 . . ?
C21'_4 C20'_4 H20'_4 120.0 . . ?
C19'_4 C20'_4 H20'_4 120.0 . . ?
C20'_4 C21'_4 C16'_4 120.0 . . ?
C20'_4 C21'_4 C15_4 123(2) . . ?
C16'_4 C21'_4 C15_4 117(2) . . ?
C1_5 O1_5 Cu3 123.2(6) . . ?
C1_5 O2_5 Cu4 124.1(6) . . ?
C14_5 O3_5 Cu5 123.4(7) . . ?
C14_5 O4_5 Cu6 122.1(7) . . ?
C7_5 N1_5 C13_5 109.4(9) . . ?
C7_5 N1_5 C15'_5 126.5(10) . . ?
C13_5 N1_5 C15'_5 124.1(10) . . ?
C7_5 N1_5 C15_5 126.5(10) . . ?
C13_5 N1_5 C15_5 124.1(10) . . ?
O1_5 C1_5 O2_5 124.3(9) . . ?
O1_5 C1_5 C4_5 119.0(9) . . ?
O2_5 C1_5 C4_5 116.7(9) . . ?
C3_5 C2_5 C7_5 121.3(10) . . ?
C3_5 C2_5 C8_5 133.0(10) . . ?
C7_5 C2_5 C8_5 105.7(9) . . ?
C4_5 C3_5 C2_5 117.9(10) . . ?
C4_5 C3_5 H3_5 121.0 . . ?
C2_5 C3_5 H3_5 121.0 . . ?
C5_5 C4_5 C3_5 120.5(10) . . ?
C5_5 C4_5 C1_5 120.3(9) . . ?
C3_5 C4_5 C1_5 119.2(10) . . ?
C6_5 C5_5 C4_5 122.2(10) . . ?
C6_5 C5_5 H5_5 118.9 . . ?
C4_5 C5_5 H5_5 118.9 . . ?
C5_5 C6_5 C7_5 117.4(11) . . ?
C5_5 C6_5 H6_5 121.3 . . ?
C7_5 C6_5 H6_5 121.3 . . ?
N1_5 C7_5 C6_5 129.4(11) . . ?
N1_5 C7_5 C2_5 110.0(10) . . ?
C6_5 C7_5 C2_5 120.6(11) . . ?
C9_5 C8_5 C13_5 119.5(10) . . ?
C9_5 C8_5 C2_5 133.3(10) . . ?
C13_5 C8_5 C2_5 107.2(9) . . ?
C8_5 C9_5 C10_5 119.4(10) . . ?
C8_5 C9_5 H9_5 120.3 . . ?
C10_5 C9_5 H9_5 120.3 . . ?
C9_5 C10_5 C11_5 119.2(10) . . ?
C9_5 C10_5 C14_5 119.9(10) . . ?
C11_5 C10_5 C14_5 120.7(10) . . ?
C12_5 C11_5 C10_5 123.5(11) . . ?
C12_5 C11_5 H11_5 118.2 . . ?
C10_5 C11_5 H11_5 118.2 . . ?
C11_5 C12_5 C13_5 116.6(11) . . ?
C11_5 C12_5 H12_5 121.7 . . ?
C13_5 C12_5 H12_5 121.7 . . ?
C12_5 C13_5 N1_5 130.5(10) . . ?
C12_5 C13_5 C8_5 121.8(10) . . ?
N1_5 C13_5 C8_5 107.7(10) . . ?
O4_5 C14_5 O3_5 124.3(10) . . ?
O4_5 C14_5 C10_5 119.2(10) . . ?
O3_5 C14_5 C10_5 116.5(10) . . ?
C21_5 C15_5 N1_5 116.4(14) . . ?
C21_5 C15_5 H15A_5 108.2 . . ?
N1_5 C15_5 H15A_5 108.2 . . ?
C21_5 C15_5 H15B_5 108.2 . . ?
N1_5 C15_5 H15B_5 108.2 . . ?
H15A_5 C15_5 H15B_5 107.3 . . ?
C17_5 C16_5 C21_5 120.0 . . ?
C17_5 C16_5 H16_5 120.0 . . ?
C21_5 C16_5 H16_5 120.0 . . ?
C16_5 C17_5 C18_5 120.0 . . ?
C16_5 C17_5 H17_5 120.0 . . ?
C18_5 C17_5 H17_5 120.0 . . ?
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 . . ?
C21_5 C20_5 C19_5 120.0 . . ?
C21_5 C20_5 H20_5 120.0 . . ?
C19_5 C20_5 H20_5 120.0 . . ?
C15_5 C21_5 C20_5 120.2(16) . . ?
C15_5 C21_5 C16_5 119.7(16) . . ?
C20_5 C21_5 C16_5 120.0 . . ?
C21'_5 C15'_5 N1_5 114.8(13) . . ?
C21'_5 C15'_5 H15C_5 108.6 . . ?
N1_5 C15'_5 H15C_5 108.6 . . ?
C21'_5 C15'_5 H15D_5 108.6 . . ?
N1_5 C15'_5 H15D_5 108.6 . . ?
H15C_5 C15'_5 H15D_5 107.5 . . ?
C17'_5 C16'_5 C21'_5 120.0 . . ?
C17'_5 C16'_5 H16'_5 120.0 . . ?
C21'_5 C16'_5 H16'_5 120.0 . . ?
C18'_5 C17'_5 C16'_5 120.0 . . ?
C18'_5 C17'_5 H17'_5 120.0 . . ?
C16'_5 C17'_5 H17'_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 . . ?
C20'_5 C19'_5 C18'_5 120.0 . . ?
C20'_5 C19'_5 H19'_5 120.0 . . ?
C18'_5 C19'_5 H19'_5 120.0 . . ?
C19'_5 C20'_5 C21'_5 120.0 . . ?
C19'_5 C20'_5 H20'_5 120.0 . . ?
C21'_5 C20'_5 H20'_5 120.0 . . ?
C20'_5 C21'_5 C16'_5 120.0 . . ?
C20'_5 C21'_5 C15'_5 120.1(8) . . ?
C16'_5 C21'_5 C15'_5 119.7(8) . . ?
C1_6 O1_6 Cu3 124.0(6) . . ?
C1_6 O2_6 Cu4 123.9(6) . . ?
C14_6 O3_6 Cu5 123.9(7) . 2_666 ?
C14_6 O4_6 Cu6 121.1(7) . 2_666 ?
C13_6 N1_6 C7_6 108.3(8) . . ?
C13_6 N1_6 C15_6 126.7(9) . . ?
C7_6 N1_6 C15_6 123.3(9) . . ?
O2_6 C1_6 O1_6 123.3(9) . . ?
O2_6 C1_6 C4_6 118.9(9) . . ?
O1_6 C1_6 C4_6 117.8(9) . . ?
C3_6 C2_6 C7_6 119.4(10) . . ?
C3_6 C2_6 C8_6 134.4(9) . . ?
C7_6 C2_6 C8_6 106.2(9) . . ?
C2_6 C3_6 C4_6 120.5(9) . . ?
C2_6 C3_6 H3_6 119.7 . . ?
C4_6 C3_6 H3_6 119.7 . . ?
C3_6 C4_6 C5_6 119.7(9) . . ?
C3_6 C4_6 C1_6 121.4(9) . . ?
C5_6 C4_6 C1_6 118.9(9) . . ?
C6_6 C5_6 C4_6 120.0(10) . . ?
C6_6 C5_6 H5_6 120.0 . . ?
C4_6 C5_6 H5_6 120.0 . . ?
C5_6 C6_6 C7_6 118.6(9) . . ?
C5_6 C6_6 H6_6 120.7 . . ?
C7_6 C6_6 H6_6 120.7 . . ?
N1_6 C7_6 C2_6 109.3(9) . . ?
N1_6 C7_6 C6_6 129.0(9) . . ?
C2_6 C7_6 C6_6 121.7(10) . . ?
C9_6 C8_6 C13_6 119.5(10) . . ?
C9_6 C8_6 C2_6 133.7(9) . . ?
C13_6 C8_6 C2_6 106.8(8) . . ?
C8_6 C9_6 C10_6 120.0(10) . . ?
C8_6 C9_6 H9_6 120.0 . . ?
C10_6 C9_6 H9_6 120.0 . . ?
C9_6 C10_6 C11_6 118.3(10) . . ?
C9_6 C10_6 C14_6 120.4(10) . . ?
C11_6 C10_6 C14_6 121.2(9) . . ?
C12_6 C11_6 C10_6 123.2(10) . . ?
C12_6 C11_6 H11_6 118.4 . . ?
C10_6 C11_6 H11_6 118.4 . . ?
C11_6 C12_6 C13_6 116.0(10) . . ?
C11_6 C12_6 H12_6 122.0 . . ?
C13_6 C12_6 H12_6 122.0 . . ?
C12_6 C13_6 N1_6 127.8(10) . . ?
C12_6 C13_6 C8_6 122.9(10) . . ?
N1_6 C13_6 C8_6 109.4(9) . . ?
O3_6 C14_6 O4_6 124.7(10) . . ?
O3_6 C14_6 C10_6 118.2(10) . . ?
O4_6 C14_6 C10_6 117.1(10) . . ?
N1_6 C15_6 C21_6 111.0(9) . . ?
N1_6 C15_6 H15A_6 109.4 . . ?
C21_6 C15_6 H15A_6 109.4 . . ?
N1_6 C15_6 H15B_6 109.4 . . ?
C21_6 C15_6 H15B_6 109.4 . . ?
H15A_6 C15_6 H15B_6 108.0 . . ?
C17_6 C16_6 C21_6 120.0 . . ?
C17_6 C16_6 H16_6 120.0 . . ?
C21_6 C16_6 H16_6 120.0 . . ?
C16_6 C17_6 C18_6 120.0 . . ?
C16_6 C17_6 H17_6 120.0 . . ?
C18_6 C17_6 H17_6 120.0 . . ?
C19_6 C18_6 C17_6 120.0 . . ?
C19_6 C18_6 H18_6 120.0 . . ?
C17_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 C21_6 120.0 . . ?
C19_6 C20_6 H20_6 120.0 . . ?
C21_6 C20_6 H20_6 120.0 . . ?
C20_6 C21_6 C16_6 120.0 . . ?
C20_6 C21_6 C15_6 119.3(7) . . ?
C16_6 C21_6 C15_6 120.7(7) . . ?
C1_7 O1_7 Cu1 138.4(9) . . ?
C1_7 N1_7 C4_7 120.2(13) . . ?
C1_7 N1_7 C3_7 120.1(15) . . ?
C4_7 N1_7 C3_7 114.1(15) . . ?
O1_7 C1_7 N1_7 123.1(13) . . ?
O1_7 C1_7 C2_7 118.2(13) . . ?
N1_7 C1_7 C2_7 118.7(14) . . ?
C1_7 C2_7 H2A_7 109.5 . . ?
C1_7 C2_7 H2B_7 109.5 . . ?
H2A_7 C2_7 H2B_7 109.5 . . ?
C1_7 C2_7 H2C_7 109.5 . . ?
H2A_7 C2_7 H2C_7 109.5 . . ?
H2B_7 C2_7 H2C_7 109.5 . . ?
N1_7 C3_7 H3A_7 109.5 . . ?
N1_7 C3_7 H3B_7 109.5 . . ?
H3A_7 C3_7 H3B_7 109.5 . . ?
N1_7 C3_7 H3C_7 109.5 . . ?
H3A_7 C3_7 H3C_7 109.5 . . ?
H3B_7 C3_7 H3C_7 109.5 . . ?
N1_7 C4_7 H4A_7 109.5 . . ?
N1_7 C4_7 H4B_7 109.5 . . ?
H4A_7 C4_7 H4B_7 109.5 . . ?
N1_7 C4_7 H4C_7 109.5 . . ?
H4A_7 C4_7 H4C_7 109.5 . . ?
H4B_7 C4_7 H4C_7 109.5 . . ?
C1_8 O1_8 Cu2 126.8(8) . . ?
C1_8 N1_8 C4_8 123.5(13) . . ?
C1_8 N1_8 C3_8 109.5(12) . . ?
C4_8 N1_8 C3_8 126.6(14) . . ?
O1_8 C1_8 N1_8 125.4(12) . . ?
O1_8 C1_8 C2_8 119.0(12) . . ?
N1_8 C1_8 C2_8 115.3(12) . . ?
C1_8 C2_8 H2A_8 109.5 . . ?
C1_8 C2_8 H2B_8 109.5 . . ?
H2A_8 C2_8 H2B_8 109.5 . . ?
C1_8 C2_8 H2C_8 109.5 . . ?
H2A_8 C2_8 H2C_8 109.5 . . ?
H2B_8 C2_8 H2C_8 109.5 . . ?
N1_8 C3_8 H3A_8 109.5 . . ?
N1_8 C3_8 H3B_8 109.5 . . ?
H3A_8 C3_8 H3B_8 109.5 . . ?
N1_8 C3_8 H3C_8 109.5 . . ?
H3A_8 C3_8 H3C_8 109.5 . . ?
H3B_8 C3_8 H3C_8 109.5 . . ?
N1_8 C4_8 H4A_8 109.5 . . ?
N1_8 C4_8 H4B_8 109.5 . . ?
H4A_8 C4_8 H4B_8 109.5 . . ?
N1_8 C4_8 H4C_8 109.5 . . ?
H4A_8 C4_8 H4C_8 109.5 . . ?
H4B_8 C4_8 H4C_8 109.5 . . ?
C1_9 O1_9 Cu4 136.5(7) . . ?
C1_9 N1_9 C4_9 120.3(11) . . ?
C1_9 N1_9 C3_9 125.5(13) . . ?
C4_9 N1_9 C3_9 114.2(12) . . ?
O1_9 C1_9 N1_9 122.6(11) . . ?
O1_9 C1_9 C2_9 120.0(9) . . ?
N1_9 C1_9 C2_9 117.3(11) . . ?
C1_9 C2_9 H2A_9 109.5 . . ?
C1_9 C2_9 H2B_9 109.5 . . ?
H2A_9 C2_9 H2B_9 109.5 . . ?
C1_9 C2_9 H2C_9 109.5 . . ?
H2A_9 C2_9 H2C_9 109.5 . . ?
H2B_9 C2_9 H2C_9 109.5 . . ?
N1_9 C3_9 H3A_9 109.5 . . ?
N1_9 C3_9 H3B_9 109.5 . . ?
H3A_9 C3_9 H3B_9 109.5 . . ?
N1_9 C3_9 H3C_9 109.5 . . ?
H3A_9 C3_9 H3C_9 109.5 . . ?
H3B_9 C3_9 H3C_9 109.5 . . ?
N1_9 C4_9 H4A_9 109.5 . . ?
N1_9 C4_9 H4B_9 109.5 . . ?
H4A_9 C4_9 H4B_9 109.5 . . ?
N1_9 C4_9 H4C_9 109.5 . . ?
H4A_9 C4_9 H4C_9 109.5 . . ?
H4B_9 C4_9 H4C_9 109.5 . . ?
C1_10 O1_10 Cu6 119.8(7) . . ?
C1_10 N1_10 C4_10 127.0(14) . . ?
C1_10 N1_10 C3_10 113.3(13) . . ?
C4_10 N1_10 C3_10 119.5(13) . . ?
N1_10 C1_10 O1_10 125.4(13) . . ?
N1_10 C1_10 C2_10 117.1(13) . . ?
O1_10 C1_10 C2_10 117.5(11) . . ?
C1_10 C2_10 H2A_10 109.5 . . ?
C1_10 C2_10 H2B_10 109.5 . . ?
H2A_10 C2_10 H2B_10 109.5 . . ?
C1_10 C2_10 H2C_10 109.5 . . ?
H2A_10 C2_10 H2C_10 109.5 . . ?
H2B_10 C2_10 H2C_10 109.5 . . ?
N1_10 C3_10 H3A_10 109.5 . . ?
N1_10 C3_10 H3B_10 109.5 . . ?
H3A_10 C3_10 H3B_10 109.5 . . ?
N1_10 C3_10 H3C_10 109.5 . . ?
H3A_10 C3_10 H3C_10 109.5 . . ?
H3B_10 C3_10 H3C_10 109.5 . . ?
N1_10 C4_10 H4A_10 109.5 . . ?
N1_10 C4_10 H4B_10 109.5 . . ?
H4A_10 C4_10 H4B_10 109.5 . . ?
N1_10 C4_10 H4C_10 109.5 . . ?
H4A_10 C4_10 H4C_10 109.5 . . ?
H4B_10 C4_10 H4C_10 109.5 . . ?
C1_11 N1_11 C4_11 126(2) . . ?
C1_11 N1_11 C3_11 115(2) . . ?
C4_11 N1_11 C3_11 119(2) . . ?
O1_11 C1_11 N1_11 126(2) . . ?
O1_11 C1_11 C2_11 120(2) . . ?
N1_11 C1_11 C2_11 113(2) . . ?
C1_11 C2_11 H2A_11 109.5 . . ?
C1_11 C2_11 H2B_11 109.5 . . ?
H2A_11 C2_11 H2B_11 109.5 . . ?
C1_11 C2_11 H2C_11 109.5 . . ?
H2A_11 C2_11 H2C_11 109.5 . . ?
H2B_11 C2_11 H2C_11 109.5 . . ?
N1_11 C3_11 H3A_11 109.5 . . ?
N1_11 C3_11 H3B_11 109.5 . . ?
H3A_11 C3_11 H3B_11 109.5 . . ?
N1_11 C3_11 H3C_11 109.5 . . ?
H3A_11 C3_11 H3C_11 109.5 . . ?
H3B_11 C3_11 H3C_11 109.5 . . ?
N1_11 C4_11 H4A_11 109.5 . . ?
N1_11 C4_11 H4B_11 109.5 . . ?
H4A_11 C4_11 H4B_11 109.5 . . ?
N1_11 C4_11 H4C_11 109.5 . . ?
H4A_11 C4_11 H4C_11 109.5 . . ?
H4B_11 C4_11 H4C_11 109.5 . . ?
C1_12 N1_12 C4_12 121.1(19) . . ?
C1_12 N1_12 C3_12 119.9(18) . . ?
C4_12 N1_12 C3_12 117.2(19) . . ?
O1_12 C1_12 N1_12 122.2(18) . . ?
O1_12 C1_12 C2_12 116.5(18) . . ?
N1_12 C1_12 C2_12 121.3(18) . . ?
C1_12 C2_12 H2A_12 109.5 . . ?
C1_12 C2_12 H2B_12 109.5 . . ?
H2A_12 C2_12 H2B_12 109.5 . . ?
C1_12 C2_12 H2C_12 109.5 . . ?
H2A_12 C2_12 H2C_12 109.5 . . ?
H2B_12 C2_12 H2C_12 109.5 . . ?
N1_12 C3_12 H3A_12 109.5 . . ?
N1_12 C3_12 H3B_12 109.5 . . ?
H3A_12 C3_12 H3B_12 109.5 . . ?
N1_12 C3_12 H3C_12 109.5 . . ?
H3A_12 C3_12 H3C_12 109.5 . . ?
H3B_12 C3_12 H3C_12 109.5 . . ?
N1_12 C4_12 H4A_12 109.5 . . ?
N1_12 C4_12 H4B_12 109.5 . . ?
H4A_12 C4_12 H4B_12 109.5 . . ?
N1_12 C4_12 H4C_12 109.5 . . ?
H4A_12 C4_12 H4C_12 109.5 . . ?
H4B_12 C4_12 H4C_12 109.5 . . ?
C1_13 N1_13 C3_13 129.0(17) . . ?
C1_13 N1_13 C4_13 115.6(16) . . ?
C3_13 N1_13 C4_13 115.4(17) . . ?
O1_13 C1_13 N1_13 123.8(18) . . ?
O1_13 C1_13 C2_13 119.8(18) . . ?
N1_13 C1_13 C2_13 116.4(16) . . ?
C1_13 C2_13 H2A_13 109.5 . . ?
C1_13 C2_13 H2B_13 109.5 . . ?
H2A_13 C2_13 H2B_13 109.5 . . ?
C1_13 C2_13 H2C_13 109.5 . . ?
H2A_13 C2_13 H2C_13 109.5 . . ?
H2B_13 C2_13 H2C_13 109.5 . . ?
N1_13 C3_13 H3A_13 109.5 . . ?
N1_13 C3_13 H3B_13 109.5 . . ?
H3A_13 C3_13 H3B_13 109.5 . . ?
N1_13 C3_13 H3C_13 109.5 . . ?
H3A_13 C3_13 H3C_13 109.5 . . ?
H3B_13 C3_13 H3C_13 109.5 . . ?
N1_13 C4_13 H4A_13 109.5 . . ?
N1_13 C4_13 H4B_13 109.5 . . ?
H4A_13 C4_13 H4B_13 109.5 . . ?
N1_13 C4_13 H4C_13 109.5 . . ?
H4A_13 C4_13 H4C_13 109.5 . . ?
H4B_13 C4_13 H4C_13 109.5 . . ?
C1_14 O1_14 Cu3 124.4(17) . . ?
C1_14 N1_14 C4_14 128(3) . . ?
C1_14 N1_14 C3_14 122(3) . . ?
C4_14 N1_14 C3_14 109(3) . . ?
O1_14 C1_14 N1_14 139(3) . . ?
O1_14 C1_14 C2_14 90(2) . . ?
N1_14 C1_14 C2_14 130(2) . . ?
C1_14 C2_14 H2A_14 109.5 . . ?
C1_14 C2_14 H2B_14 109.5 . . ?
H2A_14 C2_14 H2B_14 109.5 . . ?
C1_14 C2_14 H2C_14 109.5 . . ?
H2A_14 C2_14 H2C_14 109.5 . . ?
H2B_14 C2_14 H2C_14 109.5 . . ?
N1_14 C3_14 H3A_14 109.5 . . ?
N1_14 C3_14 H3B_14 109.5 . . ?
H3A_14 C3_14 H3B_14 109.5 . . ?
N1_14 C3_14 H3C_14 109.5 . . ?
H3A_14 C3_14 H3C_14 109.5 . . ?
H3B_14 C3_14 H3C_14 109.5 . . ?
N1_14 C4_14 H4A_14 109.5 . . ?
N1_14 C4_14 H4B_14 109.5 . . ?
H4A_14 C4_14 H4B_14 109.5 . . ?
N1_14 C4_14 H4C_14 109.5 . . ?
H4A_14 C4_14 H4C_14 109.5 . . ?
H4B_14 C4_14 H4C_14 109.5 . . ?
C1_15 N1_15 C4_15 122(2) . . ?
C1_15 N1_15 C3_15 122.7(19) . . ?
C4_15 N1_15 C3_15 114(2) . . ?
O1_15 C1_15 N1_15 123(2) . . ?
O1_15 C1_15 C2_15 120(2) . . ?
N1_15 C1_15 C2_15 117(2) . . ?
C1_15 C2_15 H2A_15 109.5 . . ?
C1_15 C2_15 H2B_15 109.5 . . ?
H2A_15 C2_15 H2B_15 109.5 . . ?
C1_15 C2_15 H2C_15 109.5 . . ?
H2A_15 C2_15 H2C_15 109.5 . . ?
H2B_15 C2_15 H2C_15 109.5 . . ?
N1_15 C3_15 H3A_15 109.5 . . ?
N1_15 C3_15 H3B_15 109.5 . . ?
H3A_15 C3_15 H3B_15 109.5 . . ?
N1_15 C3_15 H3C_15 109.5 . . ?
H3A_15 C3_15 H3C_15 109.5 . . ?
H3B_15 C3_15 H3C_15 109.5 . . ?
N1_15 C4_15 H4A_15 109.5 . . ?
N1_15 C4_15 H4B_15 109.5 . . ?
H4A_15 C4_15 H4B_15 109.5 . . ?
N1_15 C4_15 H4C_15 109.5 . . ?
H4A_15 C4_15 H4C_15 109.5 . . ?
H4B_15 C4_15 H4C_15 109.5 . . ?

_refine_diff_density_max         1.207
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.103


