# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2372767'
loop_
_audit_author_name
_audit_author_address
'Witold Bloch'
;Flinders University
Australia
;
_audit_update_record             
;
2024-09-23 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C264 H212 Cu8 N4 O56, (C6 H13 N1 O1)16.5, (H2 O1)4'
_chemical_formula_sum            'C363 H434.50 Cu8 N20.50 O76.50'
_chemical_formula_weight         6817.10

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'
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   28.7693(3)
_cell_length_b                   53.8990(8)
_cell_length_c                   31.4036(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.1090(10)
_cell_angle_gamma                90
_cell_volume                     48321.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    69058
_cell_measurement_theta_min      2.7660
_cell_measurement_theta_max      56.0090

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.937
_exptl_crystal_F_000             14400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.857
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.729
_oxdiff_exptl_absorpt_empirical_full_max 1.638
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            257707
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.764
_diffrn_reflns_theta_max         56.893
_diffrn_reflns_theta_full        56.893
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             63356
_reflns_number_gt                34150
_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       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'CIFTAB (Sheldrick, 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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         63356
_refine_ls_number_parameters     3030
_refine_ls_number_restraints     3560
_refine_ls_R_factor_all          0.1471
_refine_ls_R_factor_gt           0.1050
_refine_ls_wR_factor_ref         0.3703
_refine_ls_wR_factor_gt          0.3386
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_restrained_S_all      1.220
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.86778(3) 0.56107(2) 0.39385(3) 0.0941(3) Uani 1 1 d . U . . .
O01E O 0.6238(2) 0.86572(11) 0.34299(17) 0.1246(17) Uani 1 1 d . . . . .
O01J O 0.5072(2) 0.70618(12) 0.30949(18) 0.1333(18) Uani 1 1 d . . . . .
O01O O 0.9243(2) 0.80018(13) 0.3561(2) 0.148(2) Uani 1 1 d . . . . .
Cu2 Cu 0.83459(4) 0.60658(2) 0.38106(3) 0.1000(3) Uani 1 1 d . U . . .
O2 O 0.8076(2) 0.64378(13) 0.3732(2) 0.155(2) Uani 1 1 d . . . . .
Cu3 Cu 1.07989(4) 0.83114(2) 0.35188(3) 0.0990(3) Uani 1 1 d . U . . .
Cu4 Cu 0.99446(4) 0.81368(2) 0.35436(3) 0.1000(3) Uani 1 1 d . U . . .
Cu5 Cu 0.56390(3) 0.94810(2) 0.35186(3) 0.0844(3) Uani 1 1 d . U . . .
Cu6 Cu 0.59621(3) 0.90259(2) 0.34623(3) 0.0879(3) Uani 1 1 d . U . . .
Cu7 Cu 0.35323(3) 0.67054(2) 0.27950(3) 0.0811(3) Uani 1 1 d . U . . .
Cu8 Cu 0.43770(3) 0.69080(2) 0.29539(3) 0.0853(3) Uani 1 1 d . U . . .
O1_1 O 0.82082(18) 0.55844(10) 0.43402(14) 0.1020(14) Uani 1 1 d D U . . .
C1_1 C 0.7901(2) 0.57555(18) 0.4367(2) 0.107(2) Uani 1 1 d D U . . .
O2_1 O 0.78882(18) 0.59557(12) 0.41744(17) 0.1161(17) Uani 1 1 d D U . . .
C2_1 C 0.7551(2) 0.57080(14) 0.4670(2) 0.107(2) Uani 1 1 d D U . . .
O3_1 O 0.44547(18) 0.66524(10) 0.34050(14) 0.1074(15) Uani 1 1 d D U . . .
C3_1 C 0.7570(2) 0.55027(15) 0.4943(2) 0.122(3) Uani 1 1 d D U . . .
H3_1 H 0.780782 0.538602 0.493854 0.146 Uiso 1 1 calc R U . . .
O4_1 O 0.37432(17) 0.64803(9) 0.32774(13) 0.0948(13) Uani 1 1 d D U . . .
C4_1 C 0.7236(2) 0.54732(16) 0.5219(2) 0.131(3) Uani 1 1 d D U . . .
H4_1 H 0.725848 0.533636 0.540049 0.157 Uiso 1 1 calc R U . . .
O5_1 O 0.5555(2) 0.52981(12) 0.66587(15) 0.1298(19) Uani 1 1 d D U . . .
C5_1 C 0.6872(2) 0.56372(15) 0.5237(2) 0.122(3) Uani 1 1 d D U . . .
O6_1 O 0.4607(2) 0.54165(15) 0.63616(16) 0.134(2) Uani 1 1 d D U . . .
C6_1 C 0.6858(2) 0.58443(16) 0.4967(3) 0.132(3) Uani 1 1 d D U . . .
H6_1 H 0.662055 0.596097 0.497204 0.159 Uiso 1 1 calc R U . . .
C7_1 C 0.7192(2) 0.58769(15) 0.4695(2) 0.130(3) Uani 1 1 d D U . . .
H7_1 H 0.717668 0.601712 0.452126 0.155 Uiso 1 1 calc R U . . .
C8_1 C 0.6503(2) 0.55938(14) 0.5520(2) 0.117(3) Uani 1 1 d D U . . .
C9_1 C 0.6601(2) 0.54758(16) 0.5914(2) 0.120(3) Uani 1 1 d D U . . .
H9_1 H 0.690751 0.543198 0.601361 0.144 Uiso 1 1 calc R U . . .
C10_1 C 0.6257(2) 0.54248(16) 0.6150(2) 0.123(3) Uani 1 1 d D U . . .
H10_1 H 0.633445 0.534530 0.641226 0.148 Uiso 1 1 calc R U . . .
C11_1 C 0.5782(2) 0.54851(13) 0.60238(17) 0.102(2) Uani 1 1 d D U . . .
C12_1 C 0.5421(2) 0.54239(14) 0.62722(19) 0.107(2) Uani 1 1 d D U . . .
C13_1 C 0.4966(2) 0.54784(15) 0.6136(2) 0.119(3) Uani 1 1 d D U . . .
C14_1 C 0.4841(2) 0.56136(13) 0.57504(19) 0.116(3) Uani 1 1 d D U . . .
C15_1 C 0.4373(2) 0.56876(17) 0.5611(2) 0.131(3) Uani 1 1 d D U . . .
H15_1 H 0.413821 0.564608 0.577675 0.157 Uiso 1 1 calc R U . . .
C16_1 C 0.4257(2) 0.58172(16) 0.5241(2) 0.129(3) Uani 1 1 d D U . . .
H16_1 H 0.394684 0.586199 0.515931 0.155 Uiso 1 1 calc R U . . .
C17_1 C 0.4600(2) 0.58842(13) 0.49821(19) 0.108(2) Uani 1 1 d D U . . .
C18_1 C 0.5048(2) 0.58172(14) 0.51094(18) 0.109(2) Uani 1 1 d D U . . .
H18_1 H 0.527453 0.586201 0.493632 0.131 Uiso 1 1 calc R U . . .
C19_1 C 0.5195(2) 0.56827(13) 0.54907(19) 0.105(2) Uani 1 1 d D U . . .
C20_1 C 0.5671(2) 0.56144(12) 0.56298(18) 0.098(2) Uani 1 1 d D U . . .
C21_1 C 0.6041(2) 0.56631(14) 0.5389(2) 0.113(2) Uani 1 1 d D U . . .
H21_1 H 0.597427 0.574577 0.512848 0.135 Uiso 1 1 calc R U . . .
C22_1 C 0.5483(4) 0.5433(2) 0.7031(2) 0.164(4) Uani 1 1 d D U . . .
H22A_1 H 0.560209 0.559800 0.701210 0.246 Uiso 1 1 calc R U . . .
H22B_1 H 0.564334 0.535166 0.727952 0.246 Uiso 1 1 calc R U . . .
H22C_1 H 0.515365 0.543939 0.705560 0.246 Uiso 1 1 calc R U . . .
C23_1 C 0.4521(5) 0.5166(2) 0.6405(4) 0.196(5) Uani 1 1 d D U . . .
H23A_1 H 0.455674 0.508232 0.614053 0.294 Uiso 1 1 calc R U . . .
H23B_1 H 0.420768 0.514219 0.647237 0.294 Uiso 1 1 calc R U . . .
H23C_1 H 0.473964 0.509842 0.663115 0.294 Uiso 1 1 calc R U . . .
C24_1 C 0.4480(2) 0.60434(13) 0.45994(18) 0.109(2) Uani 1 1 d D U . . .
C25_1 C 0.4046(2) 0.60268(13) 0.4355(2) 0.109(2) Uani 1 1 d D U . . .
H25_1 H 0.382575 0.591500 0.443329 0.131 Uiso 1 1 calc R U . . .
C26_1 C 0.3936(3) 0.61731(14) 0.3997(2) 0.116(3) Uani 1 1 d D U . . .
H26_1 H 0.364058 0.616001 0.384003 0.139 Uiso 1 1 calc R U . . .
C27_1 C 0.4259(2) 0.63402(12) 0.38651(18) 0.095(2) Uani 1 1 d D U . . .
C28_1 C 0.4690(2) 0.63591(15) 0.4113(2) 0.119(3) Uani 1 1 d D U . . .
H28_1 H 0.491284 0.646962 0.403401 0.143 Uiso 1 1 calc R U . . .
C29_1 C 0.4793(2) 0.62151(15) 0.4476(2) 0.123(3) Uani 1 1 d D U . . .
H29_1 H 0.508185 0.623440 0.464251 0.148 Uiso 1 1 calc R U . . .
C30_1 C 0.4148(3) 0.65026(14) 0.34871(19) 0.0901(19) Uani 1 1 d D U . . .
O1_2 O 0.81933(17) 0.55327(10) 0.34617(15) 0.1052(15) Uani 1 1 d D U . . .
C1_2 C 0.7957(3) 0.56920(17) 0.3242(2) 0.103(2) Uani 1 1 d D U . . .
O2_2 O 0.7966(2) 0.59206(12) 0.33190(16) 0.1236(18) Uani 1 1 d D U . . .
C2_2 C 0.7666(2) 0.56028(14) 0.28429(19) 0.107(2) Uani 1 1 d D U . . .
O3_2 O 0.45511(16) 0.66694(9) 0.25420(14) 0.0955(13) Uani 1 1 d D U . . .
C3_2 C 0.7644(2) 0.53550(14) 0.2735(2) 0.108(2) Uani 1 1 d D U . . .
H3_2 H 0.781081 0.523917 0.291327 0.130 Uiso 1 1 calc R U . . .
O4_2 O 0.38379(16) 0.64940(9) 0.24048(12) 0.0903(12) Uani 1 1 d D U . . .
C4_2 C 0.7376(2) 0.52786(13) 0.2364(2) 0.108(2) Uani 1 1 d D U . . .
H4_2 H 0.737668 0.511184 0.228775 0.130 Uiso 1 1 calc R U . . .
O5_2 O 0.61565(16) 0.49906(9) 0.02823(13) 0.0943(13) Uani 1 1 d D U . . .
C5_2 C 0.7107(2) 0.54442(13) 0.21018(17) 0.099(2) Uani 1 1 d D U . . .
O6_2 O 0.52795(17) 0.52314(10) 0.00437(14) 0.1128(17) Uani 1 1 d D U . . .
C6_2 C 0.7122(3) 0.56946(13) 0.2213(2) 0.122(3) Uani 1 1 d D U . . .
H6_2 H 0.694376 0.580887 0.204132 0.147 Uiso 1 1 calc R U . . .
C7_2 C 0.7401(3) 0.57741(14) 0.2581(2) 0.140(3) Uani 1 1 d D U . . .
H7_2 H 0.741117 0.594155 0.265264 0.168 Uiso 1 1 calc R U . . .
C8_2 C 0.6805(2) 0.53598(12) 0.17104(16) 0.0918(19) Uani 1 1 d D U . . .
C9_2 C 0.6933(2) 0.51628(11) 0.14578(18) 0.0870(18) Uani 1 1 d D U . . .
H9_2 H 0.720076 0.507126 0.154920 0.104 Uiso 1 1 calc R U . . .
C10_2 C 0.6673(2) 0.51043(12) 0.10836(19) 0.0897(19) Uani 1 1 d D U . . .
H10_2 H 0.677471 0.497782 0.091628 0.108 Uiso 1 1 calc R U . . .
C11_2 C 0.62517(19) 0.52281(11) 0.09379(16) 0.0840(18) Uani 1 1 d D U . . .
C12_2 C 0.5973(2) 0.51721(11) 0.05367(17) 0.0828(18) Uani 1 1 d D U . . .
C13_2 C 0.5566(2) 0.52878(12) 0.04159(17) 0.0882(19) Uani 1 1 d D U . . .
C14_2 C 0.53932(19) 0.54712(11) 0.06814(15) 0.0871(19) Uani 1 1 d D U . . .
C15_2 C 0.4955(2) 0.55840(14) 0.0571(2) 0.113(3) Uani 1 1 d D U . . .
H15_2 H 0.478421 0.554464 0.030922 0.135 Uiso 1 1 calc R U . . .
C16_2 C 0.4774(2) 0.57464(15) 0.08289(19) 0.114(3) Uani 1 1 d D U . . .
H16_2 H 0.447827 0.581283 0.074750 0.136 Uiso 1 1 calc R U . . .
C17_2 C 0.5030(2) 0.58173(11) 0.12234(17) 0.095(2) Uani 1 1 d D U . . .
C18_2 C 0.5465(2) 0.57154(11) 0.13330(17) 0.0860(18) Uani 1 1 d D U . . .
H18_2 H 0.563993 0.576518 0.158737 0.103 Uiso 1 1 calc R U . . .
C19_2 C 0.56555(19) 0.55380(11) 0.10748(16) 0.0830(18) Uani 1 1 d D U . . .
C20_2 C 0.61026(19) 0.54185(10) 0.12001(16) 0.0817(17) Uani 1 1 d D U . . .
C21_2 C 0.6391(2) 0.54815(12) 0.15749(17) 0.0895(19) Uani 1 1 d D U . . .
H21_2 H 0.630041 0.561148 0.174095 0.107 Uiso 1 1 calc R U . . .
C22_2 C 0.5946(3) 0.47529(13) 0.0325(2) 0.107(2) Uani 1 1 d D U . . .
H22A_2 H 0.561626 0.476316 0.023161 0.161 Uiso 1 1 calc R U . . .
H22B_2 H 0.599512 0.470215 0.062043 0.161 Uiso 1 1 calc R U . . .
H22C_2 H 0.608618 0.463391 0.015260 0.161 Uiso 1 1 calc R U . . .
C23_2 C 0.5432(3) 0.52384(19) -0.0352(2) 0.125(3) Uani 1 1 d D U . . .
H23A_2 H 0.517214 0.527049 -0.056725 0.187 Uiso 1 1 calc R U . . .
H23B_2 H 0.557138 0.508189 -0.040933 0.187 Uiso 1 1 calc R U . . .
H23C_2 H 0.566094 0.536781 -0.035741 0.187 Uiso 1 1 calc R U . . .
C24_2 C 0.4836(2) 0.59981(11) 0.15032(17) 0.093(2) Uani 1 1 d D U . . .
C25_2 C 0.4359(2) 0.60045(13) 0.1538(2) 0.105(2) Uani 1 1 d D U . . .
H25_2 H 0.415928 0.589619 0.137349 0.126 Uiso 1 1 calc R U . . .
C26_2 C 0.4173(2) 0.61677(13) 0.18123(19) 0.098(2) Uani 1 1 d D U . . .
H26_2 H 0.385294 0.616579 0.183277 0.118 Uiso 1 1 calc R U . . .
C27_2 C 0.4460(2) 0.63334(11) 0.20554(18) 0.0902(19) Uani 1 1 d D U . . .
C28_2 C 0.4936(2) 0.63382(13) 0.20147(19) 0.101(2) Uani 1 1 d D U . . .
H28_2 H 0.513182 0.645194 0.217103 0.121 Uiso 1 1 calc R U . . .
C29_2 C 0.5120(2) 0.61714(13) 0.1738(2) 0.109(2) Uani 1 1 d D U . . .
H29_2 H 0.543790 0.617644 0.171093 0.130 Uiso 1 1 calc R U . . .
C30_2 C 0.4274(3) 0.65100(13) 0.23645(18) 0.0893(19) Uani 1 1 d D U . . .
O1_3 O 1.06274(19) 0.85591(10) 0.39377(16) 0.1125(15) Uani 1 1 d D U . . .
C1_3 C 1.0224(3) 0.85608(14) 0.4053(2) 0.099(2) Uani 1 1 d D U . . .
O2_3 O 0.9894(2) 0.84085(11) 0.39389(16) 0.1167(16) Uani 1 1 d D U . . .
C2_3 C 1.0119(2) 0.87514(13) 0.4369(2) 0.102(2) Uani 1 1 d D U . . .
O3_3 O 0.64323(16) 0.91338(10) 0.39290(15) 0.0984(14) Uani 1 1 d D U . . .
C3_3 C 1.0438(3) 0.89311(14) 0.4519(2) 0.114(2) Uani 1 1 d D U . . .
H3_3 H 1.072281 0.894148 0.440862 0.137 Uiso 1 1 calc R U . . .
O4_3 O 0.61354(16) 0.95125(9) 0.39999(13) 0.0917(12) Uani 1 1 d D U . . .
C4_3 C 1.0339(2) 0.90973(14) 0.4835(2) 0.118(3) Uani 1 1 d D U . . .
H4_3 H 1.056374 0.921376 0.493769 0.142 Uiso 1 1 calc R U . . .
C5_3 C 0.9919(2) 0.90938(13) 0.4998(2) 0.114(2) Uani 1 1 d D U . . .
O6_3 O 0.8906(4) 0.9889(3) 0.6769(3) 0.336(8) Uani 1 1 d D U . . .
C6_3 C 0.9594(3) 0.89147(15) 0.4843(2) 0.126(3) Uani 1 1 d D U . . .
H6_3 H 0.930599 0.890827 0.494754 0.151 Uiso 1 1 calc R U . . .
C7_3 C 0.9694(3) 0.87464(14) 0.4537(2) 0.118(3) Uani 1 1 d D U . . .
H7_3 H 0.947275 0.862689 0.444070 0.141 Uiso 1 1 calc R U . . .
C8_3 C 0.9806(2) 0.92681(14) 0.5341(2) 0.123(3) Uani 1 1 d D U . . .
C9_3 C 1.0159(3) 0.93530(18) 0.5653(3) 0.150(4) Uani 1 1 d D U . . .
H9_3 H 1.047023 0.931490 0.562833 0.179 Uiso 1 1 calc R U . . .
C10_3 C 1.0054(3) 0.9491(2) 0.5993(3) 0.172(4) Uani 1 1 d D U . . .
H10_3 H 1.029411 0.954464 0.619838 0.207 Uiso 1 1 calc R U . . .
C11_3 C 0.9586(3) 0.95538(17) 0.6035(2) 0.170(4) Uani 1 1 d D U . . .
C12_3 C 0.9471(3) 0.9699(2) 0.6384(3) 0.219(6) Uani 1 1 d D U . . .
C13_3 C 0.9018(3) 0.9754(2) 0.6428(3) 0.242(6) Uani 1 1 d D U . . .
C14_3 C 0.8641(3) 0.96743(19) 0.6125(2) 0.191(5) Uani 1 1 d D U . . .
C15_3 C 0.8171(3) 0.9727(3) 0.6167(3) 0.234(7) Uani 1 1 d D U . . .
H15_3 H 0.810106 0.980408 0.641564 0.281 Uiso 1 1 calc R U . . .
C16_3 C 0.7816(3) 0.9670(2) 0.5857(3) 0.209(6) Uani 1 1 d D U . . .
H16_3 H 0.750924 0.971188 0.589212 0.251 Uiso 1 1 calc R U . . .
C17_3 C 0.7913(2) 0.95465(17) 0.5485(2) 0.152(4) Uani 1 1 d D U . . .
C18_3 C 0.8369(2) 0.94783(16) 0.5451(2) 0.128(3) Uani 1 1 d D U . . .
H18_3 H 0.842853 0.938572 0.521347 0.154 Uiso 1 1 calc R U . . .
C19_3 C 0.8743(2) 0.95416(16) 0.5755(2) 0.138(3) Uani 1 1 d D U . . .
C20_3 C 0.9222(2) 0.94762(16) 0.5716(2) 0.133(3) Uani 1 1 d D U . . .
C21_3 C 0.9349(2) 0.93318(15) 0.5377(2) 0.121(3) Uani 1 1 d D U . . .
H21_3 H 0.911521 0.927693 0.516710 0.145 Uiso 1 1 calc R U . . .
C23_3 C 0.8832(8) 0.9708(4) 0.7100(6) 0.467(16) Uani 1 1 d D U . . .
H23A_3 H 0.875187 0.979274 0.734942 0.700 Uiso 1 1 calc R U . . .
H23B_3 H 0.858173 0.959828 0.699265 0.700 Uiso 1 1 calc R U . . .
H23C_3 H 0.911366 0.961393 0.717399 0.700 Uiso 1 1 calc R U . . .
C24_3 C 0.7526(2) 0.94913(15) 0.51363(19) 0.121(3) Uani 1 1 d D U . . .
C25_3 C 0.7147(2) 0.96480(16) 0.5048(2) 0.132(3) Uani 1 1 d D U . . .
H25_3 H 0.713485 0.979138 0.521110 0.158 Uiso 1 1 calc R U . . .
C26_3 C 0.6786(2) 0.96000(14) 0.4726(2) 0.112(2) Uani 1 1 d D U . . .
H26_3 H 0.652851 0.970572 0.468446 0.135 Uiso 1 1 calc R U . . .
C27_3 C 0.6808(2) 0.93929(14) 0.44655(19) 0.102(2) Uani 1 1 d D U . . .
C28_3 C 0.7188(2) 0.92350(14) 0.4552(2) 0.115(3) Uani 1 1 d D U . . .
H28_3 H 0.720847 0.909590 0.438011 0.138 Uiso 1 1 calc R U . . .
C29_3 C 0.7534(2) 0.92785(16) 0.4884(2) 0.132(3) Uani 1 1 d D U . . .
H29_3 H 0.777622 0.916476 0.494220 0.158 Uiso 1 1 calc R U . . .
C30_3 C 0.6430(2) 0.93390(17) 0.41037(19) 0.093(2) Uani 1 1 d D U . . .
O5_3^a O 0.9822(6) 0.9730(5) 0.6729(6) 0.244(10) Uani 0.42(3) 1 d D U P A 1
C22_3^a C 0.9993(17) 0.9977(7) 0.6775(15) 0.31(2) Uani 0.42(3) 1 d D U P A 1
H22A_3^a H 1.023177 0.998642 0.701635 0.467 Uiso 0.42(3) 1 calc R U P A 1
H22B_3^a H 1.012102 1.002550 0.651947 0.467 Uiso 0.42(3) 1 calc R U P A 1
H22C_3^a H 0.974009 1.008680 0.682010 0.467 Uiso 0.42(3) 1 calc R U P A 1
O5_3^b O 0.9854(6) 0.9806(6) 0.6628(6) 0.294(10) Uani 0.58(3) 1 d D U P A 2
C22_3^b C 0.9836(8) 0.9794(7) 0.7076(6) 0.242(14) Uani 0.58(3) 1 d D U P A 2
H22D_3^b H 1.011055 0.987076 0.722434 0.363 Uiso 0.58(3) 1 calc R U P A 2
H22E_3^b H 0.956199 0.987929 0.714469 0.363 Uiso 0.58(3) 1 calc R U P A 2
H22F_3^b H 0.982311 0.962351 0.716293 0.363 Uiso 0.58(3) 1 calc R U P A 2
O1_4 O 1.04986(18) 0.85205(9) 0.30534(15) 0.1042(14) Uani 1 1 d D U . . .
C1_4 C 1.0066(3) 0.85159(15) 0.2930(2) 0.105(2) Uani 1 1 d D U . . .
O2_4 O 0.97824(19) 0.83672(11) 0.30678(16) 0.1152(16) Uani 1 1 d D U . . .
C2_4 C 0.9873(2) 0.86929(13) 0.2587(2) 0.107(2) Uani 1 1 d D U . . .
O3_4 O 0.63288(17) 0.91704(10) 0.30460(14) 0.1003(14) Uani 1 1 d D U . . .
C3_4 C 1.0170(2) 0.88463(13) 0.2383(2) 0.107(2) Uani 1 1 d D U . . .
H3_4 H 1.049337 0.883707 0.245593 0.129 Uiso 1 1 calc R U . . .
O4_4 O 0.60890(17) 0.95642(9) 0.31262(13) 0.0929(13) Uani 1 1 d D U . . .
C4_4 C 0.9979(2) 0.90113(14) 0.2074(2) 0.118(3) Uani 1 1 d D U . . .
H4_4 H 1.017928 0.911051 0.193624 0.142 Uiso 1 1 calc R U . . .
O5_4 O 0.90739(16) 0.98194(10) 0.04058(13) 0.1051(15) Uani 1 1 d D U . . .
C5_4 C 0.9498(2) 0.90345(12) 0.1959(2) 0.105(2) Uani 1 1 d D U . . .
O6_4 O 0.82263(19) 1.00708(11) 0.04621(14) 0.1134(16) Uani 1 1 d D U . . .
C6_4 C 0.9207(2) 0.88809(14) 0.2167(2) 0.115(2) Uani 1 1 d D U . . .
H6_4 H 0.888404 0.889571 0.210284 0.138 Uiso 1 1 calc R U . . .
C7_4 C 0.9387(2) 0.87083(14) 0.2465(2) 0.117(3) Uani 1 1 d D U . . .
H7_4 H 0.918636 0.860127 0.258657 0.140 Uiso 1 1 calc R U . . .
C8_4 C 0.9301(2) 0.92167(12) 0.16350(18) 0.099(2) Uani 1 1 d D U . . .
C9_4 C 0.9538(3) 0.92732(14) 0.1286(2) 0.112(2) Uani 1 1 d D U . . .
H9_4 H 0.981574 0.919111 0.125472 0.135 Uiso 1 1 calc R U . . .
C10_4 C 0.9369(2) 0.94477(14) 0.09860(19) 0.106(2) Uani 1 1 d D U . . .
H10_4 H 0.953085 0.947806 0.075267 0.127 Uiso 1 1 calc R U . . .
C11_4 C 0.8960(2) 0.95800(12) 0.10257(17) 0.095(2) Uani 1 1 d D U . . .
C12_4 C 0.8795(2) 0.97678(13) 0.07256(17) 0.097(2) Uani 1 1 d D U . . .
C13_4 C 0.8399(2) 0.98929(12) 0.07617(19) 0.096(2) Uani 1 1 d D U . . .
C14_4 C 0.8122(2) 0.98423(12) 0.11001(17) 0.095(2) Uani 1 1 d D U . . .
C15_4 C 0.7701(2) 0.99724(13) 0.1137(2) 0.101(2) Uani 1 1 d D U . . .
H15_4 H 0.760292 1.009845 0.094453 0.122 Uiso 1 1 calc R U . . .
C16_4 C 0.7438(2) 0.99124(13) 0.14570(19) 0.099(2) Uani 1 1 d D U . . .
H16_4 H 0.716929 1.000374 0.148540 0.119 Uiso 1 1 calc R U . . .
C17_4 C 0.7562(2) 0.97179(12) 0.17418(17) 0.0877(18) Uani 1 1 d D U . . .
C18_4 C 0.7972(2) 0.95961(12) 0.17154(17) 0.0883(19) Uani 1 1 d D U . . .
H18_4 H 0.806054 0.947053 0.191181 0.106 Uiso 1 1 calc R U . . .
C19_4 C 0.8269(2) 0.96528(11) 0.14006(17) 0.0905(19) Uani 1 1 d D U . . .
C20_4 C 0.8702(2) 0.95231(12) 0.13692(17) 0.0911(19) Uani 1 1 d D U . . .
C21_4 C 0.8887(2) 0.93374(13) 0.16678(19) 0.099(2) Uani 1 1 d D U . . .
H21_4 H 0.872043 0.929682 0.189354 0.119 Uiso 1 1 calc R U . . .
C22_4 C 0.8918(3) 0.97021(17) 0.00100(19) 0.116(3) Uani 1 1 d D U . . .
H22A_4 H 0.866251 0.979479 -0.013821 0.173 Uiso 1 1 calc R U . . .
H22B_4 H 0.881522 0.953675 0.006291 0.173 Uiso 1 1 calc R U . . .
H22C_4 H 0.917056 0.969534 -0.016282 0.173 Uiso 1 1 calc R U . . .
C23_4 C 0.8481(4) 1.02953(18) 0.0479(3) 0.157(4) Uani 1 1 d D U . . .
H23A_4 H 0.878359 1.026603 0.038975 0.235 Uiso 1 1 calc R U . . .
H23B_4 H 0.851886 1.035756 0.076792 0.235 Uiso 1 1 calc R U . . .
H23C_4 H 0.831423 1.041476 0.029199 0.235 Uiso 1 1 calc R U . . .
C24_4 C 0.7248(2) 0.96381(12) 0.20576(17) 0.0893(19) Uani 1 1 d D U . . .
C25_4 C 0.6963(2) 0.98084(12) 0.22431(19) 0.094(2) Uani 1 1 d D U . . .
H25_4 H 0.697400 0.997548 0.217099 0.112 Uiso 1 1 calc R U . . .
C26_4 C 0.6670(2) 0.97317(13) 0.25288(19) 0.096(2) Uani 1 1 d D U . . .
H26_4 H 0.648284 0.984776 0.264514 0.116 Uiso 1 1 calc R U . . .
C27_4 C 0.6646(2) 0.94835(13) 0.26493(18) 0.0923(19) Uani 1 1 d D U . . .
C28_4 C 0.6930(2) 0.93160(13) 0.2470(2) 0.100(2) Uani 1 1 d D U . . .
H28_4 H 0.692270 0.914954 0.254659 0.120 Uiso 1 1 calc R U . . .
C29_4 C 0.7223(2) 0.93916(13) 0.2178(2) 0.103(2) Uani 1 1 d D U . . .
H29_4 H 0.740761 0.927468 0.205939 0.124 Uiso 1 1 calc R U . . .
C30_4 C 0.6331(2) 0.94004(15) 0.29612(18) 0.0836(18) Uani 1 1 d D U . . .
O1_5 O 0.91094(17) 0.57628(11) 0.43918(14) 0.1022(14) Uani 1 1 d D U . . .
C1_5 C 0.9094(2) 0.59877(17) 0.4490(2) 0.095(2) Uani 1 1 d D U . . .
O2_5 O 0.87875(18) 0.61382(11) 0.43148(17) 0.1167(16) Uani 1 1 d D U . . .
C2_5 C 0.9439(2) 0.60865(14) 0.48335(19) 0.101(2) Uani 1 1 d D U . . .
O3_5 O 1.02369(18) 0.79311(10) 0.40173(16) 0.1116(15) Uani 1 1 d D U . . .
C3_5 C 0.9750(3) 0.59308(14) 0.5076(2) 0.114(2) Uani 1 1 d D U . . .
H3_5 H 0.973335 0.576078 0.502575 0.137 Uiso 1 1 calc R U . . .
O4_5 O 1.09714(17) 0.80770(10) 0.39991(15) 0.1055(15) Uani 1 1 d D U . . .
C4_5 C 1.0085(2) 0.60222(14) 0.5392(2) 0.116(3) Uani 1 1 d D U . . .
H4_5 H 1.029107 0.591379 0.555021 0.139 Uiso 1 1 calc R U . . .
O5_5 O 1.16407(19) 0.65087(10) 0.71179(14) 0.1123(16) Uani 1 1 d D U . . .
C5_5 C 1.0114(2) 0.62745(14) 0.54740(19) 0.108(2) Uani 1 1 d D U . . .
O6_5 O 1.2082(2) 0.69678(11) 0.70051(15) 0.1260(18) Uani 1 1 d D U . . .
C6_5 C 0.9803(2) 0.64298(14) 0.5229(2) 0.114(2) Uani 1 1 d D U . . .
H6_5 H 0.981791 0.660002 0.527695 0.137 Uiso 1 1 calc R U . . .
C7_5 C 0.9474(2) 0.63372(14) 0.4919(2) 0.109(2) Uani 1 1 d D U . . .
H7_5 H 0.926838 0.644598 0.476228 0.131 Uiso 1 1 calc R U . . .
C8_5 C 1.0476(2) 0.63723(14) 0.58141(18) 0.111(3) Uani 1 1 d D U . . .
C9_5 C 1.0616(3) 0.62404(14) 0.61866(19) 0.117(3) Uani 1 1 d D U . . .
H9_5 H 1.048241 0.608648 0.622789 0.141 Uiso 1 1 calc R U . . .
C10_5 C 1.0948(3) 0.63333(15) 0.6494(2) 0.123(3) Uani 1 1 d D U . . .
H10_5 H 1.103276 0.624129 0.674168 0.148 Uiso 1 1 calc R U . . .
C11_5 C 1.1165(2) 0.65644(12) 0.64468(16) 0.096(2) Uani 1 1 d D U . . .
C12_5 C 1.1516(2) 0.66549(13) 0.67634(18) 0.102(2) Uani 1 1 d D U . . .
C13_5 C 1.1726(2) 0.68769(13) 0.67042(19) 0.103(2) Uani 1 1 d D U . . .
C14_5 C 1.1589(2) 0.70276(12) 0.63420(17) 0.099(2) Uani 1 1 d D U . . .
C15_5 C 1.1795(2) 0.72641(13) 0.6283(2) 0.103(2) Uani 1 1 d D U . . .
H15_5 H 1.202824 0.732250 0.649047 0.123 Uiso 1 1 calc R U . . .
C16_5 C 1.1662(2) 0.74041(13) 0.59378(19) 0.095(2) Uani 1 1 d D U . . .
H16_5 H 1.180508 0.755723 0.591222 0.114 Uiso 1 1 calc R U . . .
C17_5 C 1.13122(19) 0.73266(12) 0.56125(17) 0.0859(18) Uani 1 1 d D U . . .
C18_5 C 1.1110(2) 0.70988(13) 0.56645(18) 0.097(2) Uani 1 1 d D U . . .
H18_5 H 1.087702 0.704476 0.545294 0.116 Uiso 1 1 calc R U . . .
C19_5 C 1.12361(19) 0.69436(12) 0.60196(17) 0.0874(19) Uani 1 1 d D U . . .
C20_5 C 1.1020(2) 0.67061(12) 0.60659(17) 0.092(2) Uani 1 1 d D U . . .
C21_5 C 1.0681(2) 0.66010(13) 0.57601(19) 0.102(2) Uani 1 1 d D U . . .
H21_5 H 1.058962 0.668884 0.550877 0.123 Uiso 1 1 calc R U . . .
C22_5 C 1.1485(4) 0.65951(18) 0.7507(2) 0.142(3) Uani 1 1 d D U . . .
H22A_5 H 1.164919 0.674462 0.759809 0.214 Uiso 1 1 calc R U . . .
H22B_5 H 1.154643 0.647060 0.772533 0.214 Uiso 1 1 calc R U . . .
H22C_5 H 1.115466 0.662791 0.745851 0.214 Uiso 1 1 calc R U . . .
C23_5 C 1.2490(3) 0.68202(19) 0.7068(3) 0.144(3) Uani 1 1 d D U . . .
H23A_5 H 1.250969 0.672097 0.681666 0.215 Uiso 1 1 calc R U . . .
H23B_5 H 1.247651 0.671387 0.731104 0.215 Uiso 1 1 calc R U . . .
H23C_5 H 1.276027 0.692535 0.711759 0.215 Uiso 1 1 calc R U . . .
C24_5 C 1.1152(2) 0.74861(11) 0.52431(17) 0.0914(19) Uani 1 1 d D U . . .
C25_5 C 1.1458(2) 0.76356(12) 0.50469(19) 0.096(2) Uani 1 1 d D U . . .
H25_5 H 1.177404 0.763529 0.515312 0.115 Uiso 1 1 calc R U . . .
C26_5 C 1.1307(2) 0.77832(13) 0.4702(2) 0.099(2) Uani 1 1 d D U . . .
H26_5 H 1.152169 0.788246 0.458320 0.118 Uiso 1 1 calc R U . . .
C27_5 C 1.0841(2) 0.77878(12) 0.45265(19) 0.096(2) Uani 1 1 d D U . . .
C28_5 C 1.0528(2) 0.76401(14) 0.4719(2) 0.116(2) Uani 1 1 d D U . . .
H28_5 H 1.021168 0.764176 0.461125 0.139 Uiso 1 1 calc R U . . .
C29_5 C 1.0679(2) 0.74912(13) 0.5067(2) 0.102(2) Uani 1 1 d D U . . .
H29_5 H 1.046404 0.739265 0.518715 0.123 Uiso 1 1 calc R U . . .
C30_5 C 1.0674(3) 0.79432(14) 0.4149(2) 0.102(2) Uani 1 1 d D U . . .
O1_6 O 0.90894(18) 0.57040(11) 0.35135(15) 0.1077(15) Uani 1 1 d D U . . .
C1_6 C 0.9110(3) 0.59209(18) 0.3375(2) 0.106(2) Uani 1 1 d D U . . .
O2_6 O 0.8856(2) 0.60991(12) 0.34615(18) 0.1333(19) Uani 1 1 d D U . . .
C2_6 C 0.9436(3) 0.59789(15) 0.3056(2) 0.120(3) Uani 1 1 d D U . . .
O3_6 O 1.01194(19) 0.79004(10) 0.31341(17) 0.1175(17) Uani 1 1 d D U . . .
C3_6 C 0.9736(3) 0.58003(16) 0.2929(3) 0.139(3) Uani 1 1 d D U . . .
H3_6 H 0.974580 0.564486 0.305842 0.167 Uiso 1 1 calc R U . . .
O4_6 O 1.08422(18) 0.80492(11) 0.30892(15) 0.1052(15) Uani 1 1 d D U . . .
C4_6 C 1.0023(3) 0.58479(16) 0.2612(3) 0.154(4) Uani 1 1 d D U . . .
H4_6 H 1.020996 0.572246 0.252163 0.185 Uiso 1 1 calc R U . . .
O5_6 O 1.1080(3) 0.61386(13) 0.0722(2) 0.172(3) Uani 1 1 d D U . . .
C5_6 C 1.0028(3) 0.60828(15) 0.2430(2) 0.142(3) Uani 1 1 d D U . . .
O6_6 O 1.1142(2) 0.66352(10) 0.04723(15) 0.1200(17) Uani 1 1 d D U . . .
C6_6 C 0.9727(4) 0.62612(17) 0.2559(3) 0.201(5) Uani 1 1 d D U . . .
H6_6 H 0.971742 0.641694 0.243064 0.242 Uiso 1 1 calc R U . . .
C7_6 C 0.9441(4) 0.62139(16) 0.2872(3) 0.197(5) Uani 1 1 d D U . . .
H7_6 H 0.925219 0.633914 0.296073 0.236 Uiso 1 1 calc R U . . .
C8_6 C 1.0344(3) 0.61419(15) 0.2101(2) 0.130(3) Uani 1 1 d D U . . .
C9_6 C 1.0514(4) 0.59612(16) 0.1849(3) 0.178(4) Uani 1 1 d D U . . .
H9_6 H 1.047718 0.579558 0.192057 0.213 Uiso 1 1 calc R U . . .
C10_6 C 1.0733(4) 0.60156(14) 0.1502(3) 0.163(4) Uani 1 1 d D U . . .
H10_6 H 1.084830 0.588749 0.134636 0.196 Uiso 1 1 calc R U . . .
C11_6 C 1.0789(3) 0.62652(13) 0.1372(2) 0.138(3) Uani 1 1 d D U . . .
C12_6 C 1.0962(3) 0.63309(14) 0.0980(2) 0.128(3) Uani 1 1 d D U . . .
C13_6 C 1.0994(3) 0.65735(13) 0.0854(2) 0.107(2) Uani 1 1 d D U . . .
C14_6 C 1.0875(2) 0.67703(12) 0.11244(18) 0.097(2) Uani 1 1 d D U . . .
C15_6 C 1.0922(3) 0.70208(14) 0.1017(2) 0.107(2) Uani 1 1 d D U . . .
H15_6 H 1.101375 0.706046 0.075203 0.128 Uiso 1 1 calc R U . . .
C16_6 C 1.0839(3) 0.72055(14) 0.1286(2) 0.107(2) Uani 1 1 d D U . . .
H16_6 H 1.087334 0.736929 0.120171 0.129 Uiso 1 1 calc R U . . .
C17_6 C 1.0701(2) 0.71545(12) 0.1692(2) 0.100(2) Uani 1 1 d D U . . .
C18_6 C 1.0635(2) 0.69101(13) 0.1798(2) 0.101(2) Uani 1 1 d D U . . .
H18_6 H 1.053517 0.687456 0.206189 0.121 Uiso 1 1 calc R U . . .
C19_6 C 1.0711(2) 0.67115(12) 0.15227(18) 0.094(2) Uani 1 1 d D U . . .
C20_6 C 1.0641(2) 0.64566(12) 0.1638(2) 0.104(2) Uani 1 1 d D U . . .
C21_6 C 1.0424(3) 0.63847(15) 0.1995(2) 0.114(2) Uani 1 1 d D U . . .
H21_6 H 1.032778 0.650862 0.217103 0.137 Uiso 1 1 calc R U . . .
C22_6 C 1.1548(4) 0.6126(3) 0.0640(4) 0.202(6) Uani 1 1 d D U . . .
H22A_6 H 1.157086 0.601550 0.040320 0.303 Uiso 1 1 calc R U . . .
H22B_6 H 1.173872 0.606425 0.089012 0.303 Uiso 1 1 calc R U . . .
H22C_6 H 1.165317 0.628787 0.057083 0.303 Uiso 1 1 calc R U . . .
C23_6 C 1.0791(4) 0.6595(2) 0.0123(3) 0.187(5) Uani 1 1 d D U . . .
H23A_6 H 1.093490 0.655876 -0.012989 0.281 Uiso 1 1 calc R U . . .
H23B_6 H 1.060193 0.674198 0.007461 0.281 Uiso 1 1 calc R U . . .
H23C_6 H 1.059715 0.645852 0.018584 0.281 Uiso 1 1 calc R U . . .
C24_6 C 1.0637(2) 0.73552(12) 0.20048(19) 0.101(2) Uani 1 1 d D U . . .
C25_6 C 1.0966(2) 0.75421(13) 0.2085(2) 0.110(2) Uani 1 1 d D U . . .
H25_6 H 1.121065 0.755277 0.191884 0.132 Uiso 1 1 calc R U . . .
C26_6 C 1.0937(2) 0.77161(13) 0.2414(2) 0.104(2) Uani 1 1 d D U . . .
H26_6 H 1.116956 0.783511 0.247409 0.125 Uiso 1 1 calc R U . . .
C27_6 C 1.0562(3) 0.77091(13) 0.2644(2) 0.106(2) Uani 1 1 d D U . . .
C28_6 C 1.0227(3) 0.75223(14) 0.2562(2) 0.122(3) Uani 1 1 d D U . . .
H28_6 H 0.997667 0.751499 0.272301 0.147 Uiso 1 1 calc R U . . .
C29_6 C 1.0262(2) 0.73483(14) 0.2245(2) 0.116(2) Uani 1 1 d D U . . .
H29_6 H 1.003347 0.722614 0.219135 0.140 Uiso 1 1 calc R U . . .
C30_6 C 1.0509(3) 0.78992(15) 0.2988(2) 0.106(2) Uani 1 1 d D U . . .
O1_7 O 0.33713(17) 0.69492(9) 0.32227(13) 0.0939(13) Uani 1 1 d D U . . .
C1_7 C 0.3670(3) 0.71029(13) 0.34087(19) 0.0900(19) Uani 1 1 d D U . . .
O2_7 O 0.40847(19) 0.71178(10) 0.33405(15) 0.1102(16) Uani 1 1 d D U . . .
C2_7 C 0.3501(2) 0.72672(11) 0.37370(17) 0.0858(18) Uani 1 1 d D U . . .
O3_7 O 0.55308(18) 0.89501(9) 0.38865(14) 0.0995(14) Uani 1 1 d D U . . .
C3_7 C 0.3062(2) 0.72488(11) 0.38588(19) 0.0913(19) Uani 1 1 d D U . . .
H3_7 H 0.285188 0.713267 0.372789 0.110 Uiso 1 1 calc R U . . .
O4_7 O 0.52206(16) 0.93302(9) 0.38953(14) 0.0940(13) Uani 1 1 d D U . . .
C4_7 C 0.2928(2) 0.74030(11) 0.41776(18) 0.0902(19) Uani 1 1 d D U . . .
H4_7 H 0.263077 0.738551 0.426091 0.108 Uiso 1 1 calc R U . . .
O5_7 O 0.25171(15) 0.80623(8) 0.60616(12) 0.0903(12) Uani 1 1 d D U . . .
C5_7 C 0.3230(2) 0.75832(10) 0.43755(16) 0.0849(18) Uani 1 1 d D U . . .
O6_7 O 0.28341(16) 0.85496(9) 0.61781(12) 0.0953(13) Uani 1 1 d D U . . .
C6_7 C 0.3676(2) 0.76005(12) 0.42504(19) 0.101(2) Uani 1 1 d D U . . .
H6_7 H 0.388530 0.771810 0.437846 0.121 Uiso 1 1 calc R U . . .
C7_7 C 0.3815(2) 0.74445(12) 0.3937(2) 0.102(2) Uani 1 1 d D U . . .
H7_7 H 0.411526 0.745721 0.385921 0.122 Uiso 1 1 calc R U . . .
C8_7 C 0.3098(2) 0.77408(11) 0.47274(16) 0.0859(18) Uani 1 1 d D U . . .
C9_7 C 0.2811(2) 0.76471(12) 0.50194(18) 0.095(2) Uani 1 1 d D U . . .
H9_7 H 0.268417 0.748880 0.497964 0.114 Uiso 1 1 calc R U . . .
C10_7 C 0.2714(2) 0.77869(11) 0.53635(18) 0.0886(19) Uani 1 1 d D U . . .
H10_7 H 0.252505 0.772047 0.555479 0.106 Uiso 1 1 calc R U . . .
C11_7 C 0.28932(18) 0.80277(10) 0.54331(15) 0.0742(16) Uani 1 1 d D U . . .
C12_7 C 0.27850(19) 0.81712(12) 0.57809(16) 0.0803(17) Uani 1 1 d D U . . .
C13_7 C 0.2944(2) 0.84072(12) 0.58381(16) 0.0833(18) Uani 1 1 d D U . . .
C14_7 C 0.32284(19) 0.85193(11) 0.55480(16) 0.0867(18) Uani 1 1 d D U . . .
C15_7 C 0.3394(2) 0.87647(12) 0.55979(19) 0.096(2) Uani 1 1 d D U . . .
H15_7 H 0.330774 0.885962 0.582269 0.116 Uiso 1 1 calc R U . . .
C16_7 C 0.3676(2) 0.88681(13) 0.53280(19) 0.106(2) Uani 1 1 d D U . . .
H16_7 H 0.376120 0.903430 0.535867 0.127 Uiso 1 1 calc R U . . .
C17_7 C 0.3840(2) 0.87245(11) 0.50035(17) 0.0861(18) Uani 1 1 d D U . . .
C18_7 C 0.3669(2) 0.84873(11) 0.49413(17) 0.0803(17) Uani 1 1 d D U . . .
H18_7 H 0.376281 0.839362 0.471817 0.096 Uiso 1 1 calc R U . . .
C19_7 C 0.3360(2) 0.83814(10) 0.52002(16) 0.0785(17) Uani 1 1 d D U . . .
C20_7 C 0.31781(19) 0.81279(10) 0.51402(15) 0.0802(17) Uani 1 1 d D U . . .
C21_7 C 0.3279(2) 0.79761(11) 0.47921(17) 0.0824(17) Uani 1 1 d D U . . .
H21_7 H 0.347313 0.803822 0.460178 0.099 Uiso 1 1 calc R U . . .
C22_7 C 0.2051(2) 0.81486(15) 0.6039(2) 0.109(2) Uani 1 1 d D U . . .
H22A_7 H 0.189730 0.812953 0.575199 0.163 Uiso 1 1 calc R U . . .
H22B_7 H 0.205135 0.832070 0.611865 0.163 Uiso 1 1 calc R U . . .
H22C_7 H 0.188619 0.805434 0.623285 0.163 Uiso 1 1 calc R U . . .
C23_7 C 0.3097(3) 0.84700(19) 0.65767(19) 0.129(3) Uani 1 1 d D U . . .
H23A_7 H 0.297454 0.831476 0.666328 0.193 Uiso 1 1 calc R U . . .
H23B_7 H 0.307052 0.859245 0.679433 0.193 Uiso 1 1 calc R U . . .
H23C_7 H 0.342035 0.844982 0.653712 0.193 Uiso 1 1 calc R U . . .
C24_7 C 0.4193(2) 0.88230(11) 0.47451(17) 0.0848(18) Uani 1 1 d D U . . .
C25_7 C 0.4214(2) 0.90746(12) 0.4647(2) 0.099(2) Uani 1 1 d D U . . .
H25_7 H 0.399904 0.918384 0.474297 0.118 Uiso 1 1 calc R U . . .
C26_7 C 0.4553(2) 0.91633(12) 0.4408(2) 0.102(2) Uani 1 1 d D U . . .
H26_7 H 0.455552 0.933103 0.433848 0.123 Uiso 1 1 calc R U . . .
C27_7 C 0.4886(2) 0.90075(12) 0.42694(18) 0.0882(18) Uani 1 1 d D U . . .
C28_7 C 0.4873(2) 0.87585(12) 0.4376(2) 0.097(2) Uani 1 1 d D U . . .
H28_7 H 0.509725 0.865101 0.429262 0.116 Uiso 1 1 calc R U . . .
C29_7 C 0.4533(2) 0.86684(12) 0.4603(2) 0.100(2) Uani 1 1 d D U . . .
H29_7 H 0.452802 0.849979 0.466539 0.120 Uiso 1 1 calc R U . . .
C30_7 C 0.5237(2) 0.91004(14) 0.39924(19) 0.0862(18) Uani 1 1 d D U . . .
O1_8 O 0.34508(17) 0.69628(8) 0.23494(12) 0.0846(12) Uani 1 1 d D U . . .
C1_8 C 0.3746(3) 0.71270(13) 0.22981(19) 0.0870(18) Uani 1 1 d D U . . .
O2_8 O 0.41533(17) 0.71364(9) 0.24872(14) 0.0978(13) Uani 1 1 d D U . . .
C2_8 C 0.3606(2) 0.73298(11) 0.19780(17) 0.0868(18) Uani 1 1 d D U . . .
O3_8 O 0.54379(18) 0.89925(9) 0.30056(14) 0.1010(14) Uani 1 1 d D U . . .
C3_8 C 0.3171(2) 0.73211(11) 0.17339(18) 0.0881(18) Uani 1 1 d D U . . .
H3_8 H 0.297767 0.718443 0.175503 0.106 Uiso 1 1 calc R U . . .
O4_8 O 0.51820(16) 0.93825(9) 0.30289(14) 0.0959(13) Uani 1 1 d D U . . .
C4_8 C 0.3021(2) 0.75131(11) 0.14592(17) 0.0887(19) Uani 1 1 d D U . . .
H4_8 H 0.272723 0.750320 0.129854 0.106 Uiso 1 1 calc R U . . .
O5_8 O 0.2154(3) 0.84746(12) 0.0060(2) 0.162(3) Uani 1 1 d D U . . .
C5_8 C 0.3296(2) 0.77193(10) 0.14179(17) 0.0825(17) Uani 1 1 d D U . . .
O6_8 O 0.2443(2) 0.89657(11) 0.0233(2) 0.140(2) Uani 1 1 d D U . . .
C6_8 C 0.3735(2) 0.77220(13) 0.1654(2) 0.110(2) Uani 1 1 d D U . . .
H6_8 H 0.392973 0.785767 0.162920 0.132 Uiso 1 1 calc R U . . .
C7_8 C 0.3896(2) 0.75290(13) 0.1929(2) 0.105(2) Uani 1 1 d D U . . .
H7_8 H 0.419640 0.753428 0.207726 0.126 Uiso 1 1 calc R U . . .
C8_8 C 0.3115(2) 0.79300(11) 0.11406(17) 0.0911(19) Uani 1 1 d D U . . .
C9_8 C 0.2775(3) 0.78894(13) 0.0786(2) 0.110(2) Uani 1 1 d D U . . .
H9_8 H 0.267758 0.772820 0.071756 0.132 Uiso 1 1 calc R U . . .
C10_8 C 0.2587(3) 0.80799(13) 0.0541(2) 0.115(3) Uani 1 1 d D U . . .
H10_8 H 0.236408 0.804707 0.030721 0.139 Uiso 1 1 calc R U . . .
C11_8 C 0.2725(2) 0.83276(12) 0.06343(19) 0.110(2) Uani 1 1 d D U . . .
C12_8 C 0.2509(3) 0.85268(13) 0.0386(2) 0.125(3) Uani 1 1 d D U . . .
C13_8 C 0.2647(3) 0.87682(13) 0.0469(2) 0.120(3) Uani 1 1 d D U . . .
C14_8 C 0.3006(2) 0.88224(12) 0.0810(2) 0.105(2) Uani 1 1 d D U . . .
C15_8 C 0.3150(3) 0.90680(13) 0.0905(2) 0.115(2) Uani 1 1 d D U . . .
H15_8 H 0.301012 0.919676 0.073865 0.138 Uiso 1 1 calc R U . . .
C16_8 C 0.3485(2) 0.91210(13) 0.1233(2) 0.106(2) Uani 1 1 d D U . . .
H16_8 H 0.357375 0.928535 0.128418 0.127 Uiso 1 1 calc R U . . .
C17_8 C 0.3702(2) 0.89357(12) 0.14965(19) 0.099(2) Uani 1 1 d D U . . .
C18_8 C 0.3563(2) 0.86945(12) 0.1410(2) 0.101(2) Uani 1 1 d D U . . .
H18_8 H 0.370280 0.856876 0.158351 0.121 Uiso 1 1 calc R U . . .
C19_8 C 0.3219(2) 0.86296(11) 0.10701(19) 0.094(2) Uani 1 1 d D U . . .
C20_8 C 0.3075(2) 0.83735(11) 0.09802(18) 0.098(2) Uani 1 1 d D U . . .
C21_8 C 0.3258(2) 0.81727(11) 0.12264(18) 0.0903(19) Uani 1 1 d D U . . .
H21_8 H 0.348612 0.820267 0.145767 0.108 Uiso 1 1 calc R U . . .
C22_8 C 0.1700(3) 0.8485(3) 0.0209(4) 0.216(7) Uani 1 1 d D U . . .
H22A_8 H 0.165404 0.864568 0.032704 0.324 Uiso 1 1 calc R U . . .
H22B_8 H 0.168264 0.836061 0.042580 0.324 Uiso 1 1 calc R U . . .
H22C_8 H 0.146155 0.845409 -0.002713 0.324 Uiso 1 1 calc R U . . .
C23_8 C 0.2591(5) 0.8977(2) -0.0178(3) 0.208(6) Uani 1 1 d D U . . .
H23A_8 H 0.243144 0.885128 -0.035753 0.311 Uiso 1 1 calc R U . . .
H23B_8 H 0.292259 0.894891 -0.015429 0.311 Uiso 1 1 calc R U . . .
H23C_8 H 0.251898 0.913714 -0.030113 0.311 Uiso 1 1 calc R U . . .
C24_8 C 0.4066(2) 0.89951(13) 0.18582(18) 0.101(2) Uani 1 1 d D U . . .
C25_8 C 0.4083(2) 0.92252(12) 0.2061(2) 0.110(2) Uani 1 1 d D U . . .
H25_8 H 0.385796 0.934459 0.197341 0.132 Uiso 1 1 calc R U . . .
C26_8 C 0.4435(2) 0.92778(13) 0.2393(2) 0.111(2) Uani 1 1 d D U . . .
H26_8 H 0.443900 0.943253 0.252438 0.133 Uiso 1 1 calc R U . . .
C27_8 C 0.4778(2) 0.91072(12) 0.2534(2) 0.096(2) Uani 1 1 d D U . . .
C28_8 C 0.4759(2) 0.88769(13) 0.2329(2) 0.110(2) Uani 1 1 d D U . . .
H28_8 H 0.498363 0.875776 0.241852 0.132 Uiso 1 1 calc R U . . .
C29_8 C 0.4413(2) 0.88221(12) 0.1996(2) 0.106(2) Uani 1 1 d D U . . .
H29_8 H 0.441111 0.866797 0.186313 0.127 Uiso 1 1 calc R U . . .
C30_8 C 0.5157(2) 0.91618(15) 0.2882(2) 0.0899(19) Uani 1 1 d D U . . .
O1_9 O 0.28412(17) 0.65547(10) 0.26210(14) 0.1010(14) Uani 1 1 d D U . . .
N1_9 N 0.2078(2) 0.64651(16) 0.2575(2) 0.156(3) Uani 1 1 d D U . . .
C2_9 C 0.2491(3) 0.65237(17) 0.2800(3) 0.125(3) Uani 1 1 d D U . . .
C3_9 C 0.2529(3) 0.6537(2) 0.3285(2) 0.155(4) Uani 1 1 d D U . . .
H3A_9 H 0.224819 0.660922 0.336750 0.232 Uiso 1 1 calc R U . . .
H3B_9 H 0.279297 0.663841 0.339149 0.232 Uiso 1 1 calc R U . . .
H3C_9 H 0.256989 0.637350 0.340296 0.232 Uiso 1 1 calc R U . . .
C4_9 C 0.2018(4) 0.6448(3) 0.2103(3) 0.175(5) Uani 1 1 d D U . . .
H4A_9 H 0.223992 0.655930 0.199203 0.210 Uiso 1 1 calc R U . . .
H4B_9 H 0.170563 0.650422 0.199393 0.210 Uiso 1 1 calc R U . . .
C5_9 C 0.2088(5) 0.6192(3) 0.1937(4) 0.216(6) Uani 1 1 d D U . . .
H5A_9 H 0.214925 0.620188 0.164368 0.324 Uiso 1 1 calc R U . . .
H5B_9 H 0.181004 0.609584 0.195306 0.324 Uiso 1 1 calc R U . . .
H5C_9 H 0.234829 0.611534 0.210716 0.324 Uiso 1 1 calc R U . . .
C6_9 C 0.1656(4) 0.6399(3) 0.2783(4) 0.202(6) Uani 1 1 d D U . . .
H6A_9 H 0.148394 0.626635 0.262525 0.242 Uiso 1 1 calc R U . . .
H6B_9 H 0.174879 0.634336 0.307475 0.242 Uiso 1 1 calc R U . . .
C7_9 C 0.1366(5) 0.6621(4) 0.2781(5) 0.274(9) Uani 1 1 d D U . . .
H7A_9 H 0.109077 0.658411 0.291364 0.411 Uiso 1 1 calc R U . . .
H7B_9 H 0.154039 0.675039 0.293843 0.411 Uiso 1 1 calc R U . . .
H7C_9 H 0.127670 0.667372 0.249089 0.411 Uiso 1 1 calc R U . . .
O1_10 O 0.89923(16) 0.52495(10) 0.39907(15) 0.1038(14) Uani 1 1 d D U . . .
N1_10 N 0.9519(2) 0.49838(13) 0.38111(18) 0.120(2) Uani 1 1 d D U . . .
C2_10 C 0.9152(3) 0.51305(16) 0.3710(2) 0.116(3) Uani 1 1 d D U . . .
C3_10 C 0.8935(3) 0.51322(19) 0.3244(2) 0.149(4) Uani 1 1 d D U . . .
H3A_10 H 0.916914 0.517547 0.306375 0.224 Uiso 1 1 calc R U . . .
H3B_10 H 0.868582 0.525179 0.320643 0.224 Uiso 1 1 calc R U . . .
H3C_10 H 0.881239 0.497058 0.316596 0.224 Uiso 1 1 calc R U . . .
C4_10 C 0.9738(3) 0.49738(18) 0.4246(2) 0.124(3) Uani 1 1 d D U . . .
H4A_10 H 0.970703 0.513463 0.437877 0.148 Uiso 1 1 calc R U . . .
H4B_10 H 1.006917 0.494101 0.424671 0.148 Uiso 1 1 calc R U . . .
C5_10 C 0.9530(4) 0.47751(17) 0.4519(3) 0.142(3) Uani 1 1 d D U . . .
H5A_10 H 0.920556 0.481105 0.453323 0.214 Uiso 1 1 calc R U . . .
H5B_10 H 0.969704 0.477506 0.480287 0.214 Uiso 1 1 calc R U . . .
H5C_10 H 0.955777 0.461515 0.438977 0.214 Uiso 1 1 calc R U . . .
C6_10 C 0.9725(4) 0.4817(2) 0.3502(3) 0.162(4) Uani 1 1 d D U . . .
H6A_10 H 0.949003 0.477818 0.326245 0.194 Uiso 1 1 calc R U . . .
H6B_10 H 0.982754 0.466303 0.364360 0.194 Uiso 1 1 calc R U . . .
C7_10 C 1.0156(5) 0.4953(3) 0.3335(4) 0.260(9) Uani 1 1 d D U . . .
H7A_10 H 1.032030 0.483892 0.317363 0.391 Uiso 1 1 calc R U . . .
H7B_10 H 1.036401 0.501360 0.357576 0.391 Uiso 1 1 calc R U . . .
H7C_10 H 1.004473 0.509039 0.315539 0.391 Uiso 1 1 calc R U . . .
O1_11 O 1.1515(2) 0.84337(11) 0.35432(18) 0.1179(17) Uani 1 1 d D U . . .
N1_11 N 1.2083(3) 0.8485(2) 0.4058(3) 0.211(4) Uani 1 1 d D U . . .
C2_11 C 1.1726(3) 0.8567(2) 0.3783(3) 0.135(3) Uani 1 1 d D U . . .
C3_11 C 1.1574(5) 0.8832(2) 0.3819(6) 0.277(9) Uani 1 1 d D U . . .
H3A_11 H 1.142181 0.888718 0.354638 0.415 Uiso 1 1 calc R U . . .
H3B_11 H 1.184277 0.893386 0.390449 0.415 Uiso 1 1 calc R U . . .
H3C_11 H 1.135961 0.884381 0.402970 0.415 Uiso 1 1 calc R U . . .
C4_11 C 1.2320(4) 0.8616(3) 0.4434(4) 0.282(7) Uani 1 1 d D U . . .
H4A_11 H 1.226451 0.879302 0.440482 0.338 Uiso 1 1 calc R U . . .
H4B_11 H 1.265484 0.858708 0.445660 0.338 Uiso 1 1 calc R U . . .
C5_11 C 1.2121(6) 0.8515(5) 0.4849(4) 0.333(12) Uani 1 1 d D U . . .
H5A_11 H 1.227309 0.859936 0.509733 0.499 Uiso 1 1 calc R U . . .
H5B_11 H 1.178966 0.854569 0.482439 0.499 Uiso 1 1 calc R U . . .
H5C_11 H 1.217867 0.834045 0.487599 0.499 Uiso 1 1 calc R U . . .
C6_11 C 1.2206(5) 0.8222(3) 0.3996(5) 0.261(7) Uani 1 1 d D U . . .
H6A_11 H 1.224414 0.814062 0.427330 0.313 Uiso 1 1 calc R U . . .
H6B_11 H 1.194659 0.814245 0.382108 0.313 Uiso 1 1 calc R U . . .
C7_11 C 1.2624(6) 0.8184(4) 0.3797(6) 0.310(11) Uani 1 1 d D U . . .
H7A_11 H 1.267835 0.800936 0.376903 0.464 Uiso 1 1 calc R U . . .
H7B_11 H 1.258792 0.825958 0.351793 0.464 Uiso 1 1 calc R U . . .
H7C_11 H 1.288600 0.825775 0.397096 0.464 Uiso 1 1 calc R U . . .
O1_12 O 0.53669(17) 0.98541(9) 0.35063(14) 0.0940(13) Uani 1 1 d D U . . .
N1_12 N 0.4906(2) 1.00811(13) 0.30364(19) 0.133(2) Uani 1 1 d D U . . .
C2_12 C 0.4979(3) 0.99177(14) 0.3358(2) 0.098(2) Uani 1 1 d D U . . .
C3_12 C 0.4560(3) 0.98165(17) 0.3541(3) 0.124(3) Uani 1 1 d D U . . .
H3A_12 H 0.431941 0.977616 0.331220 0.186 Uiso 1 1 calc R U . . .
H3B_12 H 0.444477 0.993885 0.372421 0.186 Uiso 1 1 calc R U . . .
H3C_12 H 0.464818 0.966980 0.370522 0.186 Uiso 1 1 calc R U . . .
C4_12 C 0.5326(4) 1.01573(19) 0.2825(3) 0.154(3) Uani 1 1 d D U . . .
H4A_12 H 0.556899 1.003230 0.287288 0.185 Uiso 1 1 calc R U . . .
H4B_12 H 0.523904 1.017556 0.251793 0.185 Uiso 1 1 calc R U . . .
C5_12 C 0.5490(5) 1.0388(2) 0.3008(4) 0.213(6) Uani 1 1 d D U . . .
H5A_12 H 0.575872 1.044058 0.287841 0.319 Uiso 1 1 calc R U . . .
H5B_12 H 0.524725 1.050990 0.295775 0.319 Uiso 1 1 calc R U . . .
H5C_12 H 0.557586 1.036723 0.331125 0.319 Uiso 1 1 calc R U . . .
C6_12 C 0.4457(3) 1.01947(19) 0.2864(2) 0.149(3) Uani 1 1 d D U . . .
H6A_12 H 0.451286 1.036248 0.277108 0.179 Uiso 1 1 calc R U . . .
H6B_12 H 0.425665 1.020458 0.309067 0.179 Uiso 1 1 calc R U . . .
C7_12 C 0.4199(5) 1.0047(3) 0.2481(3) 0.250(8) Uani 1 1 d D U . . .
H7A_12 H 0.387051 1.008453 0.245219 0.375 Uiso 1 1 calc R U . . .
H7B_12 H 0.424344 0.987215 0.253187 0.375 Uiso 1 1 calc R U . . .
H7C_12 H 0.432376 1.009181 0.222202 0.375 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1_5 1.950(5) . ?
Cu1 O1_6 1.956(5) . ?
Cu1 O1_2 1.961(5) . ?
Cu1 O1_1 1.964(5) . ?
Cu1 O1_10 2.145(6) . ?
Cu1 Cu2 2.6451(16) . ?
O01E Cu6 2.147(6) . ?
O01J Cu8 2.158(6) . ?
O01O Cu4 2.153(6) . ?
Cu2 O2_1 1.940(5) . ?
Cu2 O2_2 1.943(5) . ?
Cu2 O2_5 1.943(5) . ?
Cu2 O2_6 1.946(6) . ?
Cu2 O2 2.153(7) . ?
Cu3 O1_4 1.960(5) . ?
Cu3 O4_6 1.969(5) . ?
Cu3 O1_3 1.979(5) . ?
Cu3 O4_5 1.983(5) . ?
Cu3 O1_11 2.156(6) . ?
Cu3 Cu4 2.6418(15) . ?
Cu4 O3_6 1.921(5) . ?
Cu4 O2_3 1.937(6) . ?
Cu4 O2_4 1.955(5) . ?
Cu4 O3_5 1.959(5) . ?
Cu5 O4_4 1.947(5) . ?
Cu5 O4_3 1.954(5) . ?
Cu5 O4_7 1.965(4) . ?
Cu5 O4_8 1.969(5) . ?
Cu5 O1_12 2.157(5) . ?
Cu5 Cu6 2.6369(14) . ?
Cu6 O3_4 1.941(5) . ?
Cu6 O3_3 1.956(5) . ?
Cu6 O3_8 1.956(5) . ?
Cu6 O3_7 1.972(5) . ?
Cu7 O4_2 1.960(4) . ?
Cu7 O1_8 1.964(4) . ?
Cu7 O1_7 1.975(5) . ?
Cu7 O4_1 1.977(4) . ?
Cu7 O1_9 2.155(5) . ?
Cu7 Cu8 2.6546(13) . ?
Cu8 O2_7 1.927(5) . ?
Cu8 O3_2 1.933(4) . ?
Cu8 O2_8 1.961(4) . ?
Cu8 O3_1 1.968(5) . ?
O1_1 C1_1 1.288(8) . ?
C1_1 O2_1 1.235(8) . ?
C1_1 C2_1 1.491(8) . ?
C2_1 C7_1 1.386(7) . ?
C2_1 C3_1 1.396(7) . ?
O3_1 C30_1 1.245(7) . ?
C3_1 C4_1 1.380(6) . ?
O4_1 C30_1 1.272(7) . ?
C4_1 C5_1 1.379(7) . ?
O5_1 C12_1 1.403(7) . ?
O5_1 C22_1 1.414(8) . ?
C5_1 C6_1 1.399(7) . ?
C5_1 C8_1 1.484(6) . ?
O6_1 C13_1 1.365(7) . ?
O6_1 C23_1 1.384(9) . ?
C6_1 C7_1 1.374(6) . ?
C8_1 C9_1 1.389(7) . ?
C8_1 C21_1 1.391(7) . ?
C9_1 C10_1 1.338(7) . ?
C10_1 C11_1 1.411(7) . ?
C11_1 C12_1 1.414(7) . ?
C11_1 C20_1 1.422(6) . ?
C12_1 C13_1 1.358(7) . ?
C13_1 C14_1 1.421(7) . ?
C14_1 C15_1 1.421(7) . ?
C14_1 C19_1 1.432(6) . ?
C15_1 C16_1 1.360(7) . ?
C16_1 C17_1 1.402(7) . ?
C17_1 C18_1 1.350(7) . ?
C17_1 C24_1 1.483(6) . ?
C18_1 C19_1 1.419(7) . ?
C19_1 C20_1 1.433(7) . ?
C20_1 C21_1 1.405(7) . ?
C24_1 C29_1 1.381(7) . ?
C24_1 C25_1 1.385(7) . ?
C25_1 C26_1 1.378(6) . ?
C26_1 C27_1 1.393(7) . ?
C27_1 C28_1 1.386(7) . ?
C27_1 C30_1 1.477(7) . ?
C28_1 C29_1 1.381(6) . ?
O1_2 C1_2 1.248(8) . ?
C1_2 O2_2 1.255(8) . ?
C1_2 C2_2 1.499(7) . ?
C2_2 C3_2 1.377(7) . ?
C2_2 C7_2 1.398(7) . ?
O3_2 C30_2 1.255(8) . ?
C3_2 C4_2 1.379(6) . ?
O4_2 C30_2 1.279(7) . ?
C4_2 C5_2 1.385(7) . ?
O5_2 C12_2 1.406(6) . ?
O5_2 C22_2 1.430(7) . ?
C5_2 C6_2 1.394(7) . ?
C5_2 C8_2 1.486(6) . ?
O6_2 C23_2 1.370(6) . ?
O6_2 C13_2 1.378(6) . ?
C6_2 C7_2 1.389(6) . ?
C8_2 C21_2 1.379(7) . ?
C8_2 C9_2 1.402(6) . ?
C9_2 C10_2 1.351(6) . ?
C10_2 C11_2 1.409(7) . ?
C11_2 C20_2 1.415(6) . ?
C11_2 C12_2 1.439(6) . ?
C12_2 C13_2 1.340(7) . ?
C13_2 C14_2 1.422(7) . ?
C14_2 C15_2 1.403(7) . ?
C14_2 C19_2 1.413(5) . ?
C15_2 C16_2 1.340(7) . ?
C16_2 C17_2 1.413(6) . ?
C17_2 C18_2 1.370(7) . ?
C17_2 C24_2 1.468(6) . ?
C18_2 C19_2 1.408(6) . ?
C19_2 C20_2 1.449(7) . ?
C20_2 C21_2 1.396(6) . ?
C24_2 C29_2 1.391(7) . ?
C24_2 C25_2 1.391(6) . ?
C25_2 C26_2 1.383(6) . ?
C26_2 C27_2 1.380(7) . ?
C27_2 C28_2 1.394(7) . ?
C27_2 C30_2 1.504(7) . ?
C28_2 C29_2 1.398(6) . ?
O1_3 C1_3 1.257(8) . ?
C1_3 O2_3 1.273(8) . ?
C1_3 C2_3 1.486(8) . ?
C2_3 C3_3 1.377(7) . ?
C2_3 C7_3 1.390(7) . ?
O3_3 C30_3 1.235(8) . ?
C3_3 C4_3 1.391(6) . ?
O4_3 C30_3 1.277(8) . ?
C4_3 C5_3 1.369(7) . ?
C5_3 C6_3 1.388(7) . ?
C5_3 C8_3 1.497(6) . ?
O6_3 C13_3 1.367(8) . ?
O6_3 C23_3 1.460(12) . ?
C6_3 C7_3 1.378(6) . ?
C8_3 C21_3 1.377(7) . ?
C8_3 C9_3 1.397(7) . ?
C9_3 C10_3 1.366(7) . ?
C10_3 C11_3 1.412(8) . ?
C11_3 C12_3 1.418(8) . ?
C11_3 C20_3 1.421(6) . ?
C12_3 C13_3 1.360(8) . ?
C12_3 O5_3^b 1.387(11) . ?
C12_3 O5_3^a 1.396(11) . ?
C13_3 C14_3 1.417(8) . ?
C14_3 C15_3 1.404(8) . ?
C14_3 C19_3 1.426(6) . ?
C15_3 C16_3 1.356(8) . ?
C16_3 C17_3 1.404(7) . ?
C17_3 C18_3 1.379(7) . ?
C17_3 C24_3 1.490(6) . ?
C18_3 C19_3 1.391(7) . ?
C19_3 C20_3 1.442(8) . ?
C20_3 C21_3 1.404(7) . ?
C24_3 C25_3 1.380(7) . ?
C24_3 C29_3 1.396(7) . ?
C25_3 C26_3 1.382(6) . ?
C26_3 C27_3 1.390(7) . ?
C27_3 C28_3 1.386(7) . ?
C27_3 C30_3 1.500(7) . ?
C28_3 C29_3 1.369(6) . ?
O5_3^a C22_3^a 1.423(12) . ?
O5_3^b C22_3^b 1.417(12) . ?
O1_4 C1_4 1.258(8) . ?
C1_4 O2_4 1.258(8) . ?
C1_4 C2_4 1.492(8) . ?
C2_4 C3_4 1.402(7) . ?
C2_4 C7_4 1.405(7) . ?
O3_4 C30_4 1.268(7) . ?
C3_4 C4_4 1.381(6) . ?
O4_4 C30_4 1.273(7) . ?
C4_4 C5_4 1.391(7) . ?
O5_4 C12_4 1.388(6) . ?
O5_4 C22_4 1.417(6) . ?
C5_4 C6_4 1.397(7) . ?
C5_4 C8_4 1.477(6) . ?
O6_4 C13_4 1.392(7) . ?
O6_4 C23_4 1.412(8) . ?
C6_4 C7_4 1.374(6) . ?
C8_4 C21_4 1.371(7) . ?
C8_4 C9_4 1.395(6) . ?
C9_4 C10_4 1.376(7) . ?
C10_4 C11_4 1.394(7) . ?
C11_4 C20_4 1.416(6) . ?
C11_4 C12_4 1.424(7) . ?
C12_4 C13_4 1.340(7) . ?
C13_4 C14_4 1.433(7) . ?
C14_4 C15_4 1.417(7) . ?
C14_4 C19_4 1.419(6) . ?
C15_4 C16_4 1.368(7) . ?
C16_4 C17_4 1.396(7) . ?
C17_4 C18_4 1.360(7) . ?
C17_4 C24_4 1.487(6) . ?
C18_4 C19_4 1.418(6) . ?
C19_4 C20_4 1.443(7) . ?
C20_4 C21_4 1.429(7) . ?
C24_4 C29_4 1.385(6) . ?
C24_4 C25_4 1.403(6) . ?
C25_4 C26_4 1.369(6) . ?
C26_4 C27_4 1.394(7) . ?
C27_4 C28_4 1.383(7) . ?
C27_4 C30_4 1.485(7) . ?
C28_4 C29_4 1.383(6) . ?
O1_5 C1_5 1.253(8) . ?
C1_5 O2_5 1.272(8) . ?
C1_5 C2_5 1.472(7) . ?
C2_5 C7_5 1.380(7) . ?
C2_5 C3_5 1.384(7) . ?
O3_5 C30_5 1.276(8) . ?
C3_5 C4_5 1.387(6) . ?
O4_5 C30_5 1.254(8) . ?
C4_5 C5_5 1.384(7) . ?
O5_5 C12_5 1.375(7) . ?
O5_5 C22_5 1.430(7) . ?
C5_5 C6_5 1.388(7) . ?
C5_5 C8_5 1.492(6) . ?
O6_5 C13_5 1.393(7) . ?
O6_5 C23_5 1.411(8) . ?
C6_5 C7_5 1.364(6) . ?
C8_5 C9_5 1.385(7) . ?
C8_5 C21_5 1.387(7) . ?
C9_5 C10_5 1.365(7) . ?
C10_5 C11_5 1.409(7) . ?
C11_5 C12_5 1.414(7) . ?
C11_5 C20_5 1.437(6) . ?
C12_5 C13_5 1.364(7) . ?
C13_5 C14_5 1.413(7) . ?
C14_5 C19_5 1.417(6) . ?
C14_5 C15_5 1.427(7) . ?
C15_5 C16_5 1.337(7) . ?
C16_5 C17_5 1.406(6) . ?
C17_5 C18_5 1.377(7) . ?
C17_5 C24_5 1.471(6) . ?
C18_5 C19_5 1.405(7) . ?
C19_5 C20_5 1.438(7) . ?
C20_5 C21_5 1.401(7) . ?
C24_5 C25_5 1.392(6) . ?
C24_5 C29_5 1.403(6) . ?
C25_5 C26_5 1.371(6) . ?
C26_5 C27_5 1.385(7) . ?
C27_5 C28_5 1.395(7) . ?
C27_5 C30_5 1.482(7) . ?
C28_5 C29_5 1.383(6) . ?
O1_6 C1_6 1.252(8) . ?
C1_6 O2_6 1.257(9) . ?
C1_6 C2_6 1.486(8) . ?
C2_6 C3_6 1.384(8) . ?
C2_6 C7_6 1.393(8) . ?
O3_6 C30_6 1.262(8) . ?
C3_6 C4_6 1.395(7) . ?
O4_6 C30_6 1.264(8) . ?
C4_6 C5_6 1.390(7) . ?
O5_6 C12_6 1.383(8) . ?
O5_6 C22_6 1.403(9) . ?
C5_6 C6_6 1.388(7) . ?
C5_6 C8_6 1.492(7) . ?
O6_6 C13_6 1.361(7) . ?
O6_6 C23_6 1.413(8) . ?
C6_6 C7_6 1.383(7) . ?
C8_6 C21_6 1.376(7) . ?
C8_6 C9_6 1.381(7) . ?
C9_6 C10_6 1.357(7) . ?
C10_6 C11_6 1.420(7) . ?
C11_6 C20_6 1.425(6) . ?
C11_6 C12_6 1.430(7) . ?
C12_6 C13_6 1.373(7) . ?
C13_6 C14_6 1.428(7) . ?
C14_6 C15_6 1.402(7) . ?
C14_6 C19_6 1.425(6) . ?
C15_6 C16_6 1.344(7) . ?
C16_6 C17_6 1.412(7) . ?
C17_6 C18_6 1.377(7) . ?
C17_6 C24_6 1.487(6) . ?
C18_6 C19_6 1.410(7) . ?
C19_6 C20_6 1.442(8) . ?
C20_6 C21_6 1.404(7) . ?
C24_6 C25_6 1.383(7) . ?
C24_6 C29_6 1.393(7) . ?
C25_6 C26_6 1.403(6) . ?
C26_6 C27_6 1.372(7) . ?
C27_6 C28_6 1.396(7) . ?
C27_6 C30_6 1.510(8) . ?
C28_6 C29_6 1.381(6) . ?
O1_7 C1_7 1.280(7) . ?
C1_7 O2_7 1.242(7) . ?
C1_7 C2_7 1.485(7) . ?
C2_7 C3_7 1.368(7) . ?
C2_7 C7_7 1.407(7) . ?
O3_7 C30_7 1.245(7) . ?
C3_7 C4_7 1.391(6) . ?
O4_7 C30_7 1.275(7) . ?
C4_7 C5_7 1.396(6) . ?
O5_7 C12_7 1.372(6) . ?
O5_7 C22_7 1.414(7) . ?
C5_7 C6_7 1.392(6) . ?
C5_7 C8_7 1.480(6) . ?
O6_7 C13_7 1.383(6) . ?
O6_7 C23_7 1.445(7) . ?
C6_7 C7_7 1.389(6) . ?
C8_7 C21_7 1.376(7) . ?
C8_7 C9_7 1.403(6) . ?
C9_7 C10_7 1.374(6) . ?
C10_7 C11_7 1.404(6) . ?
C11_7 C12_7 1.404(6) . ?
C11_7 C20_7 1.413(6) . ?
C12_7 C13_7 1.357(7) . ?
C13_7 C14_7 1.431(6) . ?
C14_7 C15_7 1.408(7) . ?
C14_7 C19_7 1.411(5) . ?
C15_7 C16_7 1.364(7) . ?
C16_7 C17_7 1.407(6) . ?
C17_7 C18_7 1.375(6) . ?
C17_7 C24_7 1.475(6) . ?
C18_7 C19_7 1.399(6) . ?
C19_7 C20_7 1.467(7) . ?
C20_7 C21_7 1.424(6) . ?
C24_7 C25_7 1.394(6) . ?
C24_7 C29_7 1.398(6) . ?
C25_7 C26_7 1.387(6) . ?
C26_7 C27_7 1.386(7) . ?
C27_7 C28_7 1.385(7) . ?
C27_7 C30_7 1.498(7) . ?
C28_7 C29_7 1.368(6) . ?
O1_8 C1_8 1.250(7) . ?
C1_8 O2_8 1.247(7) . ?
C1_8 C2_8 1.506(7) . ?
C2_8 C7_8 1.381(7) . ?
C2_8 C3_8 1.385(7) . ?
O3_8 C30_8 1.248(7) . ?
C3_8 C4_8 1.382(6) . ?
O4_8 C30_8 1.274(7) . ?
C4_8 C5_8 1.381(6) . ?
O5_8 C12_8 1.381(7) . ?
O5_8 C22_8 1.441(9) . ?
C5_8 C6_8 1.383(6) . ?
C5_8 C8_8 1.486(6) . ?
O6_8 C13_8 1.386(7) . ?
O6_8 C23_8 1.407(8) . ?
C6_8 C7_8 1.393(6) . ?
C8_8 C21_8 1.388(7) . ?
C8_8 C9_8 1.405(6) . ?
C9_8 C10_8 1.355(7) . ?
C10_8 C11_8 1.413(7) . ?
C11_8 C20_8 1.410(6) . ?
C11_8 C12_8 1.424(7) . ?
C12_8 C13_8 1.376(7) . ?
C13_8 C14_8 1.424(7) . ?
C14_8 C15_8 1.407(7) . ?
C14_8 C19_8 1.413(6) . ?
C15_8 C16_8 1.352(7) . ?
C16_8 C17_8 1.394(7) . ?
C17_8 C18_8 1.378(7) . ?
C17_8 C24_8 1.481(6) . ?
C18_8 C19_8 1.406(7) . ?
C19_8 C20_8 1.458(8) . ?
C20_8 C21_8 1.395(7) . ?
C24_8 C25_8 1.392(7) . ?
C24_8 C29_8 1.395(7) . ?
C25_8 C26_8 1.389(6) . ?
C26_8 C27_8 1.381(7) . ?
C27_8 C28_8 1.396(7) . ?
C27_8 C30_8 1.475(7) . ?
C28_8 C29_8 1.384(6) . ?
O1_9 C2_9 1.223(8) . ?
N1_9 C2_9 1.344(8) . ?
N1_9 C4_9 1.474(9) . ?
N1_9 C6_9 1.490(10) . ?
C2_9 C3_9 1.516(8) . ?
C4_9 C5_9 1.496(13) . ?
C6_9 C7_9 1.458(15) . ?
O1_10 C2_10 1.226(8) . ?
N1_10 C2_10 1.326(8) . ?
N1_10 C4_10 1.433(7) . ?
N1_10 C6_10 1.496(9) . ?
C2_10 C3_10 1.519(8) . ?
C4_10 C5_10 1.536(10) . ?
C6_10 C7_10 1.587(14) . ?
O1_11 C2_11 1.158(8) . ?
N1_11 C2_11 1.331(9) . ?
N1_11 C4_11 1.468(9) . ?
N1_11 C6_11 1.482(10) . ?
C2_11 C3_11 1.499(10) . ?
C4_11 C5_11 1.583(15) . ?
C6_11 C7_11 1.437(14) . ?
O1_12 C2_12 1.204(7) . ?
N1_12 C2_12 1.337(7) . ?
N1_12 C6_12 1.471(8) . ?
N1_12 C4_12 1.506(9) . ?
C2_12 C3_12 1.502(8) . ?
C4_12 C5_12 1.424(11) . ?
C6_12 C7_12 1.554(12) . ?

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_5 Cu1 O1_6 90.3(2) . . ?
O1_5 Cu1 O1_2 167.4(2) . . ?
O1_6 Cu1 O1_2 88.1(2) . . ?
O1_5 Cu1 O1_1 89.3(2) . . ?
O1_6 Cu1 O1_1 168.3(2) . . ?
O1_2 Cu1 O1_1 89.7(2) . . ?
O1_5 Cu1 O1_10 95.8(2) . . ?
O1_6 Cu1 O1_10 90.0(2) . . ?
O1_2 Cu1 O1_10 96.7(2) . . ?
O1_1 Cu1 O1_10 101.7(2) . . ?
O1_5 Cu1 Cu2 84.63(18) . . ?
O1_6 Cu1 Cu2 84.01(18) . . ?
O1_2 Cu1 Cu2 82.75(17) . . ?
O1_1 Cu1 Cu2 84.28(17) . . ?
O1_10 Cu1 Cu2 174.01(14) . . ?
O2_1 Cu2 O2_2 89.3(3) . . ?
O2_1 Cu2 O2_5 90.3(2) . . ?
O2_2 Cu2 O2_5 167.3(3) . . ?
O2_1 Cu2 O2_6 167.0(3) . . ?
O2_2 Cu2 O2_6 88.8(3) . . ?
O2_5 Cu2 O2_6 88.7(2) . . ?
O2_1 Cu2 O2 95.3(3) . . ?
O2_2 Cu2 O2 97.1(3) . . ?
O2_5 Cu2 O2 95.6(3) . . ?
O2_6 Cu2 O2 97.8(3) . . ?
O2_1 Cu2 Cu1 83.42(19) . . ?
O2_2 Cu2 Cu1 84.49(19) . . ?
O2_5 Cu2 Cu1 82.81(19) . . ?
O2_6 Cu2 Cu1 83.5(2) . . ?
O2 Cu2 Cu1 177.89(19) . . ?
O1_4 Cu3 O4_6 87.8(2) . . ?
O1_4 Cu3 O1_3 89.1(2) . . ?
O4_6 Cu3 O1_3 169.1(2) . . ?
O1_4 Cu3 O4_5 168.4(2) . . ?
O4_6 Cu3 O4_5 91.9(2) . . ?
O1_3 Cu3 O4_5 89.1(2) . . ?
O1_4 Cu3 O1_11 100.5(2) . . ?
O4_6 Cu3 O1_11 95.9(2) . . ?
O1_3 Cu3 O1_11 94.9(2) . . ?
O4_5 Cu3 O1_11 91.1(2) . . ?
O1_4 Cu3 Cu4 84.32(15) . . ?
O4_6 Cu3 Cu4 84.40(17) . . ?
O1_3 Cu3 Cu4 84.92(17) . . ?
O4_5 Cu3 Cu4 84.07(15) . . ?
O1_11 Cu3 Cu4 175.20(16) . . ?
O3_6 Cu4 O2_3 167.8(2) . . ?
O3_6 Cu4 O2_4 88.1(2) . . ?
O2_3 Cu4 O2_4 88.8(2) . . ?
O3_6 Cu4 O3_5 90.6(2) . . ?
O2_3 Cu4 O3_5 90.0(2) . . ?
O2_4 Cu4 O3_5 168.3(2) . . ?
O3_6 Cu4 O01O 96.7(2) . . ?
O2_3 Cu4 O01O 95.4(3) . . ?
O2_4 Cu4 O01O 95.6(2) . . ?
O3_5 Cu4 O01O 96.0(2) . . ?
O3_6 Cu4 Cu3 83.98(17) . . ?
O2_3 Cu4 Cu3 83.92(18) . . ?
O2_4 Cu4 Cu3 83.46(17) . . ?
O3_5 Cu4 Cu3 84.87(16) . . ?
O01O Cu4 Cu3 178.85(19) . . ?
O4_4 Cu5 O4_3 89.43(18) . . ?
O4_4 Cu5 O4_7 168.8(2) . . ?
O4_3 Cu5 O4_7 90.78(18) . . ?
O4_4 Cu5 O4_8 90.00(19) . . ?
O4_3 Cu5 O4_8 168.9(2) . . ?
O4_7 Cu5 O4_8 87.64(19) . . ?
O4_4 Cu5 O1_12 92.42(19) . . ?
O4_3 Cu5 O1_12 99.3(2) . . ?
O4_7 Cu5 O1_12 98.54(19) . . ?
O4_8 Cu5 O1_12 91.82(19) . . ?
O4_4 Cu5 Cu6 84.51(15) . . ?
O4_3 Cu5 Cu6 84.41(15) . . ?
O4_7 Cu5 Cu6 84.41(15) . . ?
O4_8 Cu5 Cu6 84.46(15) . . ?
O1_12 Cu5 Cu6 175.17(12) . . ?
O3_4 Cu6 O3_3 90.1(2) . . ?
O3_4 Cu6 O3_8 88.7(2) . . ?
O3_3 Cu6 O3_8 167.3(2) . . ?
O3_4 Cu6 O3_7 167.8(2) . . ?
O3_3 Cu6 O3_7 89.4(2) . . ?
O3_8 Cu6 O3_7 89.1(2) . . ?
O3_4 Cu6 O01E 96.0(2) . . ?
O3_3 Cu6 O01E 94.9(2) . . ?
O3_8 Cu6 O01E 97.8(2) . . ?
O3_7 Cu6 O01E 96.1(2) . . ?
O3_4 Cu6 Cu5 84.11(16) . . ?
O3_3 Cu6 Cu5 83.69(16) . . ?
O3_8 Cu6 Cu5 83.61(15) . . ?
O3_7 Cu6 Cu5 83.75(15) . . ?
O01E Cu6 Cu5 178.58(16) . . ?
O4_2 Cu7 O1_8 89.35(18) . . ?
O4_2 Cu7 O1_7 166.8(2) . . ?
O1_8 Cu7 O1_7 89.85(18) . . ?
O4_2 Cu7 O4_1 90.18(19) . . ?
O1_8 Cu7 O4_1 167.9(2) . . ?
O1_7 Cu7 O4_1 87.86(18) . . ?
O4_2 Cu7 O1_9 95.36(19) . . ?
O1_8 Cu7 O1_9 93.48(19) . . ?
O1_7 Cu7 O1_9 97.8(2) . . ?
O4_1 Cu7 O1_9 98.6(2) . . ?
O4_2 Cu7 Cu8 83.43(14) . . ?
O1_8 Cu7 Cu8 82.49(15) . . ?
O1_7 Cu7 Cu8 83.39(15) . . ?
O4_1 Cu7 Cu8 85.48(15) . . ?
O1_9 Cu7 Cu8 175.80(14) . . ?
O2_7 Cu8 O3_2 168.9(2) . . ?
O2_7 Cu8 O2_8 88.5(2) . . ?
O3_2 Cu8 O2_8 90.3(2) . . ?
O2_7 Cu8 O3_1 88.7(2) . . ?
O3_2 Cu8 O3_1 90.0(2) . . ?
O2_8 Cu8 O3_1 167.1(2) . . ?
O2_7 Cu8 O01J 96.3(2) . . ?
O3_2 Cu8 O01J 94.8(2) . . ?
O2_8 Cu8 O01J 97.0(2) . . ?
O3_1 Cu8 O01J 95.8(2) . . ?
O2_7 Cu8 Cu7 84.21(16) . . ?
O3_2 Cu8 Cu7 84.69(15) . . ?
O2_8 Cu8 Cu7 84.81(15) . . ?
O3_1 Cu8 Cu7 82.37(16) . . ?
O01J Cu8 Cu7 178.10(17) . . ?
C1_1 O1_1 Cu1 121.5(5) . . ?
O2_1 C1_1 O1_1 124.9(7) . . ?
O2_1 C1_1 C2_1 118.8(7) . . ?
O1_1 C1_1 C2_1 116.2(7) . . ?
C1_1 O2_1 Cu2 125.1(5) . . ?
C7_1 C2_1 C3_1 117.4(5) . . ?
C7_1 C2_1 C1_1 119.3(6) . . ?
C3_1 C2_1 C1_1 123.3(6) . . ?
C30_1 O3_1 Cu8 125.6(4) . . ?
C4_1 C3_1 C2_1 119.9(6) . . ?
C30_1 O4_1 Cu7 120.9(4) . . ?
C5_1 C4_1 C3_1 123.0(6) . . ?
C12_1 O5_1 C22_1 114.5(6) . . ?
C4_1 C5_1 C6_1 116.8(5) . . ?
C4_1 C5_1 C8_1 121.9(6) . . ?
C6_1 C5_1 C8_1 121.3(6) . . ?
C13_1 O6_1 C23_1 116.4(8) . . ?
C7_1 C6_1 C5_1 120.6(6) . . ?
C6_1 C7_1 C2_1 122.3(6) . . ?
C9_1 C8_1 C21_1 117.8(5) . . ?
C9_1 C8_1 C5_1 121.6(6) . . ?
C21_1 C8_1 C5_1 120.6(6) . . ?
C10_1 C9_1 C8_1 120.5(6) . . ?
C9_1 C10_1 C11_1 123.5(6) . . ?
C10_1 C11_1 C12_1 122.9(5) . . ?
C10_1 C11_1 C20_1 117.6(5) . . ?
C12_1 C11_1 C20_1 119.5(5) . . ?
C13_1 C12_1 O5_1 121.9(6) . . ?
C13_1 C12_1 C11_1 121.5(5) . . ?
O5_1 C12_1 C11_1 116.6(5) . . ?
C12_1 C13_1 O6_1 123.1(6) . . ?
C12_1 C13_1 C14_1 120.8(6) . . ?
O6_1 C13_1 C14_1 116.1(6) . . ?
C15_1 C14_1 C13_1 122.5(5) . . ?
C15_1 C14_1 C19_1 117.7(5) . . ?
C13_1 C14_1 C19_1 119.7(6) . . ?
C16_1 C15_1 C14_1 122.0(6) . . ?
C15_1 C16_1 C17_1 120.8(6) . . ?
C18_1 C17_1 C16_1 118.3(5) . . ?
C18_1 C17_1 C24_1 120.9(5) . . ?
C16_1 C17_1 C24_1 120.6(5) . . ?
C17_1 C18_1 C19_1 124.1(5) . . ?
C18_1 C19_1 C14_1 117.1(5) . . ?
C18_1 C19_1 C20_1 124.2(5) . . ?
C14_1 C19_1 C20_1 118.7(5) . . ?
C21_1 C20_1 C11_1 117.2(5) . . ?
C21_1 C20_1 C19_1 123.1(5) . . ?
C11_1 C20_1 C19_1 119.6(5) . . ?
C8_1 C21_1 C20_1 123.4(6) . . ?
C29_1 C24_1 C25_1 117.6(5) . . ?
C29_1 C24_1 C17_1 121.3(5) . . ?
C25_1 C24_1 C17_1 121.1(6) . . ?
C26_1 C25_1 C24_1 121.1(6) . . ?
C25_1 C26_1 C27_1 121.2(6) . . ?
C28_1 C27_1 C26_1 117.7(5) . . ?
C28_1 C27_1 C30_1 119.7(6) . . ?
C26_1 C27_1 C30_1 122.5(6) . . ?
C29_1 C28_1 C27_1 120.6(6) . . ?
C24_1 C29_1 C28_1 121.8(6) . . ?
O3_1 C30_1 O4_1 125.5(6) . . ?
O3_1 C30_1 C27_1 117.6(6) . . ?
O4_1 C30_1 C27_1 116.9(7) . . ?
C1_2 O1_2 Cu1 124.1(5) . . ?
O1_2 C1_2 O2_2 125.0(6) . . ?
O1_2 C1_2 C2_2 116.8(7) . . ?
O2_2 C1_2 C2_2 118.1(7) . . ?
C1_2 O2_2 Cu2 122.9(5) . . ?
C3_2 C2_2 C7_2 119.4(5) . . ?
C3_2 C2_2 C1_2 121.3(6) . . ?
C7_2 C2_2 C1_2 119.2(6) . . ?
C30_2 O3_2 Cu8 123.3(4) . . ?
C2_2 C3_2 C4_2 120.0(6) . . ?
C30_2 O4_2 Cu7 123.0(4) . . ?
C3_2 C4_2 C5_2 121.6(6) . . ?
C12_2 O5_2 C22_2 112.2(5) . . ?
C4_2 C5_2 C6_2 118.5(5) . . ?
C4_2 C5_2 C8_2 121.5(6) . . ?
C6_2 C5_2 C8_2 120.0(5) . . ?
C23_2 O6_2 C13_2 122.5(5) . . ?
C7_2 C6_2 C5_2 120.3(6) . . ?
C6_2 C7_2 C2_2 120.1(6) . . ?
C21_2 C8_2 C9_2 117.6(5) . . ?
C21_2 C8_2 C5_2 120.3(5) . . ?
C9_2 C8_2 C5_2 122.1(5) . . ?
C10_2 C9_2 C8_2 120.9(5) . . ?
C9_2 C10_2 C11_2 122.3(5) . . ?
C10_2 C11_2 C20_2 117.7(5) . . ?
C10_2 C11_2 C12_2 123.2(5) . . ?
C20_2 C11_2 C12_2 119.1(5) . . ?
C13_2 C12_2 O5_2 122.6(5) . . ?
C13_2 C12_2 C11_2 121.5(5) . . ?
O5_2 C12_2 C11_2 115.9(5) . . ?
C12_2 C13_2 O6_2 123.2(5) . . ?
C12_2 C13_2 C14_2 121.0(5) . . ?
O6_2 C13_2 C14_2 115.8(5) . . ?
C15_2 C14_2 C19_2 118.1(5) . . ?
C15_2 C14_2 C13_2 121.7(5) . . ?
C19_2 C14_2 C13_2 120.2(5) . . ?
C16_2 C15_2 C14_2 122.6(5) . . ?
C15_2 C16_2 C17_2 120.4(6) . . ?
C18_2 C17_2 C16_2 118.2(5) . . ?
C18_2 C17_2 C24_2 121.3(5) . . ?
C16_2 C17_2 C24_2 120.6(5) . . ?
C17_2 C18_2 C19_2 122.4(5) . . ?
C18_2 C19_2 C14_2 118.2(5) . . ?
C18_2 C19_2 C20_2 122.8(5) . . ?
C14_2 C19_2 C20_2 119.0(5) . . ?
C21_2 C20_2 C11_2 118.4(5) . . ?
C21_2 C20_2 C19_2 122.5(5) . . ?
C11_2 C20_2 C19_2 119.2(5) . . ?
C8_2 C21_2 C20_2 123.0(5) . . ?
C29_2 C24_2 C25_2 117.5(5) . . ?
C29_2 C24_2 C17_2 121.4(5) . . ?
C25_2 C24_2 C17_2 121.1(5) . . ?
C26_2 C25_2 C24_2 121.8(5) . . ?
C27_2 C26_2 C25_2 120.3(5) . . ?
C26_2 C27_2 C28_2 119.3(5) . . ?
C26_2 C27_2 C30_2 122.0(6) . . ?
C28_2 C27_2 C30_2 118.7(6) . . ?
C27_2 C28_2 C29_2 119.8(5) . . ?
C24_2 C29_2 C28_2 121.3(5) . . ?
O3_2 C30_2 O4_2 125.4(6) . . ?
O3_2 C30_2 C27_2 117.6(6) . . ?
O4_2 C30_2 C27_2 116.9(6) . . ?
C1_3 O1_3 Cu3 120.7(5) . . ?
O1_3 C1_3 O2_3 126.8(7) . . ?
O1_3 C1_3 C2_3 117.9(7) . . ?
O2_3 C1_3 C2_3 115.3(7) . . ?
C1_3 O2_3 Cu4 123.6(5) . . ?
C3_3 C2_3 C7_3 117.6(6) . . ?
C3_3 C2_3 C1_3 122.3(6) . . ?
C7_3 C2_3 C1_3 120.1(6) . . ?
C30_3 O3_3 Cu6 123.9(4) . . ?
C2_3 C3_3 C4_3 120.7(6) . . ?
C30_3 O4_3 Cu5 122.2(4) . . ?
C5_3 C4_3 C3_3 121.7(6) . . ?
C4_3 C5_3 C6_3 117.7(6) . . ?
C4_3 C5_3 C8_3 122.7(6) . . ?
C6_3 C5_3 C8_3 119.5(6) . . ?
C13_3 O6_3 C23_3 105.7(12) . . ?
C7_3 C6_3 C5_3 120.8(6) . . ?
C6_3 C7_3 C2_3 121.4(6) . . ?
C21_3 C8_3 C9_3 118.7(5) . . ?
C21_3 C8_3 C5_3 120.6(6) . . ?
C9_3 C8_3 C5_3 120.5(6) . . ?
C10_3 C9_3 C8_3 120.9(6) . . ?
C9_3 C10_3 C11_3 120.7(6) . . ?
C10_3 C11_3 C12_3 121.4(6) . . ?
C10_3 C11_3 C20_3 119.5(6) . . ?
C12_3 C11_3 C20_3 119.0(6) . . ?
C13_3 C12_3 O5_3^b 124.0(12) . . ?
C13_3 C12_3 O5_3^a 120.4(10) . . ?
C13_3 C12_3 C11_3 121.1(7) . . ?
O5_3^b C12_3 C11_3 114.2(12) . . ?
O5_3^a C12_3 C11_3 116.7(10) . . ?
C12_3 C13_3 O6_3 121.1(7) . . ?
C12_3 C13_3 C14_3 121.9(7) . . ?
O6_3 C13_3 C14_3 117.0(7) . . ?
C15_3 C14_3 C13_3 122.8(6) . . ?
C15_3 C14_3 C19_3 118.3(6) . . ?
C13_3 C14_3 C19_3 118.9(6) . . ?
C16_3 C15_3 C14_3 122.5(7) . . ?
C15_3 C16_3 C17_3 119.6(7) . . ?
C18_3 C17_3 C16_3 118.7(6) . . ?
C18_3 C17_3 C24_3 121.4(6) . . ?
C16_3 C17_3 C24_3 119.9(6) . . ?
C17_3 C18_3 C19_3 123.0(6) . . ?
C18_3 C19_3 C14_3 117.7(6) . . ?
C18_3 C19_3 C20_3 123.2(6) . . ?
C14_3 C19_3 C20_3 119.1(6) . . ?
C21_3 C20_3 C11_3 117.3(6) . . ?
C21_3 C20_3 C19_3 122.9(6) . . ?
C11_3 C20_3 C19_3 119.8(6) . . ?
C8_3 C21_3 C20_3 122.8(6) . . ?
C25_3 C24_3 C29_3 117.1(5) . . ?
C25_3 C24_3 C17_3 121.6(6) . . ?
C29_3 C24_3 C17_3 121.2(6) . . ?
C24_3 C25_3 C26_3 122.5(6) . . ?
C25_3 C26_3 C27_3 119.7(6) . . ?
C28_3 C27_3 C26_3 118.0(5) . . ?
C28_3 C27_3 C30_3 120.6(6) . . ?
C26_3 C27_3 C30_3 121.3(6) . . ?
C29_3 C28_3 C27_3 121.7(6) . . ?
C28_3 C29_3 C24_3 120.8(6) . . ?
O3_3 C30_3 O4_3 125.6(6) . . ?
O3_3 C30_3 C27_3 117.8(7) . . ?
O4_3 C30_3 C27_3 116.6(7) . . ?
C12_3 O5_3^a C22_3^a 113(2) . . ?
C12_3 O5_3^b C22_3^b 113.9(18) . . ?
C1_4 O1_4 Cu3 123.2(5) . . ?
O1_4 C1_4 O2_4 124.4(7) . . ?
O1_4 C1_4 C2_4 118.4(7) . . ?
O2_4 C1_4 C2_4 117.1(7) . . ?
C1_4 O2_4 Cu4 124.4(5) . . ?
C3_4 C2_4 C7_4 119.0(5) . . ?
C3_4 C2_4 C1_4 120.8(6) . . ?
C7_4 C2_4 C1_4 120.3(6) . . ?
C30_4 O3_4 Cu6 123.4(4) . . ?
C4_4 C3_4 C2_4 119.3(6) . . ?
C30_4 O4_4 Cu5 122.5(4) . . ?
C3_4 C4_4 C5_4 122.4(6) . . ?
C12_4 O5_4 C22_4 113.4(5) . . ?
C4_4 C5_4 C6_4 117.4(5) . . ?
C4_4 C5_4 C8_4 121.6(6) . . ?
C6_4 C5_4 C8_4 121.0(5) . . ?
C13_4 O6_4 C23_4 115.1(6) . . ?
C7_4 C6_4 C5_4 121.5(6) . . ?
C6_4 C7_4 C2_4 120.2(6) . . ?
C21_4 C8_4 C9_4 117.9(5) . . ?
C21_4 C8_4 C5_4 121.8(5) . . ?
C9_4 C8_4 C5_4 120.2(6) . . ?
C10_4 C9_4 C8_4 121.5(6) . . ?
C9_4 C10_4 C11_4 121.2(5) . . ?
C10_4 C11_4 C20_4 119.0(5) . . ?
C10_4 C11_4 C12_4 121.3(5) . . ?
C20_4 C11_4 C12_4 119.7(5) . . ?
C13_4 C12_4 O5_4 122.2(6) . . ?
C13_4 C12_4 C11_4 121.2(5) . . ?
O5_4 C12_4 C11_4 116.5(5) . . ?
C12_4 C13_4 O6_4 121.7(5) . . ?
C12_4 C13_4 C14_4 121.7(6) . . ?
O6_4 C13_4 C14_4 116.5(5) . . ?
C15_4 C14_4 C19_4 119.3(5) . . ?
C15_4 C14_4 C13_4 121.9(5) . . ?
C19_4 C14_4 C13_4 118.8(5) . . ?
C16_4 C15_4 C14_4 119.9(6) . . ?
C15_4 C16_4 C17_4 121.8(6) . . ?
C18_4 C17_4 C16_4 118.6(5) . . ?
C18_4 C17_4 C24_4 120.3(5) . . ?
C16_4 C17_4 C24_4 121.0(5) . . ?
C17_4 C18_4 C19_4 122.7(5) . . ?
C18_4 C19_4 C14_4 117.6(5) . . ?
C18_4 C19_4 C20_4 122.9(5) . . ?
C14_4 C19_4 C20_4 119.5(5) . . ?
C11_4 C20_4 C21_4 117.6(5) . . ?
C11_4 C20_4 C19_4 119.1(5) . . ?
C21_4 C20_4 C19_4 123.3(5) . . ?
C8_4 C21_4 C20_4 122.7(5) . . ?
C29_4 C24_4 C25_4 117.6(5) . . ?
C29_4 C24_4 C17_4 121.0(5) . . ?
C25_4 C24_4 C17_4 121.5(5) . . ?
C26_4 C25_4 C24_4 120.8(6) . . ?
C25_4 C26_4 C27_4 121.5(6) . . ?
C28_4 C27_4 C26_4 117.7(5) . . ?
C28_4 C27_4 C30_4 120.8(6) . . ?
C26_4 C27_4 C30_4 121.6(6) . . ?
C29_4 C28_4 C27_4 121.2(6) . . ?
C28_4 C29_4 C24_4 121.2(6) . . ?
O3_4 C30_4 O4_4 125.2(6) . . ?
O3_4 C30_4 C27_4 116.9(6) . . ?
O4_4 C30_4 C27_4 117.9(6) . . ?
C1_5 O1_5 Cu1 123.2(5) . . ?
O1_5 C1_5 O2_5 123.7(6) . . ?
O1_5 C1_5 C2_5 119.3(7) . . ?
O2_5 C1_5 C2_5 117.1(7) . . ?
C1_5 O2_5 Cu2 125.0(5) . . ?
C7_5 C2_5 C3_5 117.4(5) . . ?
C7_5 C2_5 C1_5 121.6(6) . . ?
C3_5 C2_5 C1_5 121.0(7) . . ?
C30_5 O3_5 Cu4 122.0(5) . . ?
C2_5 C3_5 C4_5 121.6(6) . . ?
C30_5 O4_5 Cu3 122.2(4) . . ?
C5_5 C4_5 C3_5 120.1(6) . . ?
C12_5 O5_5 C22_5 115.3(6) . . ?
C4_5 C5_5 C6_5 118.0(5) . . ?
C4_5 C5_5 C8_5 120.0(6) . . ?
C6_5 C5_5 C8_5 122.0(6) . . ?
C13_5 O6_5 C23_5 115.1(6) . . ?
C7_5 C6_5 C5_5 121.2(6) . . ?
C6_5 C7_5 C2_5 121.7(6) . . ?
C9_5 C8_5 C21_5 118.4(5) . . ?
C9_5 C8_5 C5_5 121.8(6) . . ?
C21_5 C8_5 C5_5 119.8(5) . . ?
C10_5 C9_5 C8_5 120.9(6) . . ?
C9_5 C10_5 C11_5 122.0(6) . . ?
C10_5 C11_5 C12_5 121.3(5) . . ?
C10_5 C11_5 C20_5 118.1(5) . . ?
C12_5 C11_5 C20_5 120.7(5) . . ?
C13_5 C12_5 O5_5 122.5(5) . . ?
C13_5 C12_5 C11_5 119.8(5) . . ?
O5_5 C12_5 C11_5 117.6(6) . . ?
C12_5 C13_5 O6_5 121.1(6) . . ?
C12_5 C13_5 C14_5 122.0(5) . . ?
O6_5 C13_5 C14_5 116.9(6) . . ?
C13_5 C14_5 C19_5 119.7(6) . . ?
C13_5 C14_5 C15_5 122.6(5) . . ?
C19_5 C14_5 C15_5 117.7(5) . . ?
C16_5 C15_5 C14_5 121.8(5) . . ?
C15_5 C16_5 C17_5 121.9(6) . . ?
C18_5 C17_5 C16_5 117.0(5) . . ?
C18_5 C17_5 C24_5 121.2(5) . . ?
C16_5 C17_5 C24_5 121.7(5) . . ?
C17_5 C18_5 C19_5 123.6(5) . . ?
C18_5 C19_5 C14_5 118.0(5) . . ?
C18_5 C19_5 C20_5 122.5(5) . . ?
C14_5 C19_5 C20_5 119.5(5) . . ?
C21_5 C20_5 C11_5 117.5(5) . . ?
C21_5 C20_5 C19_5 124.3(5) . . ?
C11_5 C20_5 C19_5 118.3(5) . . ?
C8_5 C21_5 C20_5 123.1(5) . . ?
C25_5 C24_5 C29_5 116.7(5) . . ?
C25_5 C24_5 C17_5 122.2(5) . . ?
C29_5 C24_5 C17_5 121.1(5) . . ?
C26_5 C25_5 C24_5 122.0(5) . . ?
C25_5 C26_5 C27_5 121.4(6) . . ?
C26_5 C27_5 C28_5 117.6(5) . . ?
C26_5 C27_5 C30_5 122.0(6) . . ?
C28_5 C27_5 C30_5 120.5(6) . . ?
C29_5 C28_5 C27_5 121.1(6) . . ?
C28_5 C29_5 C24_5 121.2(6) . . ?
O4_5 C30_5 O3_5 126.8(6) . . ?
O4_5 C30_5 C27_5 117.2(7) . . ?
O3_5 C30_5 C27_5 116.0(7) . . ?
C1_6 O1_6 Cu1 122.4(5) . . ?
O1_6 C1_6 O2_6 125.7(7) . . ?
O1_6 C1_6 C2_6 119.5(8) . . ?
O2_6 C1_6 C2_6 114.7(8) . . ?
C1_6 O2_6 Cu2 123.5(5) . . ?
C3_6 C2_6 C7_6 118.3(6) . . ?
C3_6 C2_6 C1_6 121.0(7) . . ?
C7_6 C2_6 C1_6 120.7(7) . . ?
C30_6 O3_6 Cu4 124.3(5) . . ?
C2_6 C3_6 C4_6 121.6(7) . . ?
C30_6 O4_6 Cu3 121.4(5) . . ?
C5_6 C4_6 C3_6 120.0(7) . . ?
C12_6 O5_6 C22_6 117.0(8) . . ?
C6_6 C5_6 C4_6 118.1(6) . . ?
C6_6 C5_6 C8_6 120.6(6) . . ?
C4_6 C5_6 C8_6 121.2(7) . . ?
C13_6 O6_6 C23_6 112.1(7) . . ?
C7_6 C6_6 C5_6 121.9(7) . . ?
C6_6 C7_6 C2_6 120.0(7) . . ?
C21_6 C8_6 C9_6 116.8(6) . . ?
C21_6 C8_6 C5_6 120.2(6) . . ?
C9_6 C8_6 C5_6 122.3(7) . . ?
C10_6 C9_6 C8_6 122.7(7) . . ?
C9_6 C10_6 C11_6 121.0(7) . . ?
C10_6 C11_6 C20_6 117.7(6) . . ?
C10_6 C11_6 C12_6 123.1(6) . . ?
C20_6 C11_6 C12_6 119.1(6) . . ?
C13_6 C12_6 O5_6 121.0(6) . . ?
C13_6 C12_6 C11_6 121.8(6) . . ?
O5_6 C12_6 C11_6 117.1(7) . . ?
O6_6 C13_6 C12_6 121.7(6) . . ?
O6_6 C13_6 C14_6 117.8(6) . . ?
C12_6 C13_6 C14_6 120.4(6) . . ?
C15_6 C14_6 C19_6 118.5(5) . . ?
C15_6 C14_6 C13_6 122.4(5) . . ?
C19_6 C14_6 C13_6 119.2(6) . . ?
C16_6 C15_6 C14_6 122.2(6) . . ?
C15_6 C16_6 C17_6 121.0(6) . . ?
C18_6 C17_6 C16_6 117.8(5) . . ?
C18_6 C17_6 C24_6 120.4(6) . . ?
C16_6 C17_6 C24_6 121.8(6) . . ?
C17_6 C18_6 C19_6 122.8(6) . . ?
C18_6 C19_6 C14_6 117.6(5) . . ?
C18_6 C19_6 C20_6 122.1(5) . . ?
C14_6 C19_6 C20_6 120.3(5) . . ?
C21_6 C20_6 C11_6 117.6(6) . . ?
C21_6 C20_6 C19_6 123.6(6) . . ?
C11_6 C20_6 C19_6 118.8(5) . . ?
C8_6 C21_6 C20_6 124.0(6) . . ?
C25_6 C24_6 C29_6 118.6(5) . . ?
C25_6 C24_6 C17_6 120.9(6) . . ?
C29_6 C24_6 C17_6 120.3(6) . . ?
C24_6 C25_6 C26_6 121.3(6) . . ?
C27_6 C26_6 C25_6 119.4(6) . . ?
C26_6 C27_6 C28_6 119.5(6) . . ?
C26_6 C27_6 C30_6 121.0(7) . . ?
C28_6 C27_6 C30_6 119.5(6) . . ?
C29_6 C28_6 C27_6 120.9(6) . . ?
C28_6 C29_6 C24_6 120.2(6) . . ?
O3_6 C30_6 O4_6 125.9(7) . . ?
O3_6 C30_6 C27_6 115.9(7) . . ?
O4_6 C30_6 C27_6 118.2(7) . . ?
C1_7 O1_7 Cu7 122.7(4) . . ?
O2_7 C1_7 O1_7 124.6(6) . . ?
O2_7 C1_7 C2_7 119.0(6) . . ?
O1_7 C1_7 C2_7 116.4(6) . . ?
C1_7 O2_7 Cu8 125.1(4) . . ?
C3_7 C2_7 C7_7 119.2(5) . . ?
C3_7 C2_7 C1_7 122.9(6) . . ?
C7_7 C2_7 C1_7 117.9(6) . . ?
C30_7 O3_7 Cu6 123.3(4) . . ?
C2_7 C3_7 C4_7 120.3(5) . . ?
C30_7 O4_7 Cu5 122.6(4) . . ?
C3_7 C4_7 C5_7 121.6(5) . . ?
C12_7 O5_7 C22_7 115.6(5) . . ?
C6_7 C5_7 C4_7 117.7(5) . . ?
C6_7 C5_7 C8_7 120.2(5) . . ?
C4_7 C5_7 C8_7 122.0(5) . . ?
C13_7 O6_7 C23_7 111.0(5) . . ?
C7_7 C6_7 C5_7 120.9(5) . . ?
C6_7 C7_7 C2_7 120.2(5) . . ?
C21_7 C8_7 C9_7 118.5(5) . . ?
C21_7 C8_7 C5_7 120.9(5) . . ?
C9_7 C8_7 C5_7 120.5(5) . . ?
C10_7 C9_7 C8_7 120.7(5) . . ?
C9_7 C10_7 C11_7 121.5(5) . . ?
C10_7 C11_7 C12_7 121.2(5) . . ?
C10_7 C11_7 C20_7 118.9(4) . . ?
C12_7 C11_7 C20_7 119.9(5) . . ?
C13_7 C12_7 O5_7 121.6(5) . . ?
C13_7 C12_7 C11_7 121.0(5) . . ?
O5_7 C12_7 C11_7 117.4(5) . . ?
C12_7 C13_7 O6_7 121.1(5) . . ?
C12_7 C13_7 C14_7 121.5(5) . . ?
O6_7 C13_7 C14_7 117.4(5) . . ?
C15_7 C14_7 C19_7 117.5(5) . . ?
C15_7 C14_7 C13_7 122.5(5) . . ?
C19_7 C14_7 C13_7 120.0(5) . . ?
C16_7 C15_7 C14_7 122.3(5) . . ?
C15_7 C16_7 C17_7 120.3(6) . . ?
C18_7 C17_7 C16_7 117.9(5) . . ?
C18_7 C17_7 C24_7 121.0(5) . . ?
C16_7 C17_7 C24_7 121.0(5) . . ?
C17_7 C18_7 C19_7 122.6(5) . . ?
C18_7 C19_7 C14_7 119.1(5) . . ?
C18_7 C19_7 C20_7 123.2(4) . . ?
C14_7 C19_7 C20_7 117.7(5) . . ?
C11_7 C20_7 C21_7 118.0(5) . . ?
C11_7 C20_7 C19_7 120.0(4) . . ?
C21_7 C20_7 C19_7 122.0(5) . . ?
C8_7 C21_7 C20_7 122.3(5) . . ?
C25_7 C24_7 C29_7 117.3(5) . . ?
C25_7 C24_7 C17_7 121.5(5) . . ?
C29_7 C24_7 C17_7 121.1(5) . . ?
C26_7 C25_7 C24_7 120.5(5) . . ?
C27_7 C26_7 C25_7 121.4(6) . . ?
C28_7 C27_7 C26_7 118.0(5) . . ?
C28_7 C27_7 C30_7 120.5(6) . . ?
C26_7 C27_7 C30_7 121.5(6) . . ?
C29_7 C28_7 C27_7 121.0(6) . . ?
C28_7 C29_7 C24_7 121.8(6) . . ?
O3_7 C30_7 O4_7 125.1(6) . . ?
O3_7 C30_7 C27_7 117.7(6) . . ?
O4_7 C30_7 C27_7 117.1(6) . . ?
C1_8 O1_8 Cu7 124.6(4) . . ?
O2_8 C1_8 O1_8 125.5(6) . . ?
O2_8 C1_8 C2_8 116.5(6) . . ?
O1_8 C1_8 C2_8 118.0(6) . . ?
C1_8 O2_8 Cu8 122.1(4) . . ?
C7_8 C2_8 C3_8 118.8(5) . . ?
C7_8 C2_8 C1_8 121.6(6) . . ?
C3_8 C2_8 C1_8 119.6(6) . . ?
C30_8 O3_8 Cu6 124.8(4) . . ?
C4_8 C3_8 C2_8 120.7(5) . . ?
C30_8 O4_8 Cu5 122.4(4) . . ?
C5_8 C4_8 C3_8 121.5(5) . . ?
C12_8 O5_8 C22_8 111.6(8) . . ?
C4_8 C5_8 C6_8 117.1(5) . . ?
C4_8 C5_8 C8_8 120.4(5) . . ?
C6_8 C5_8 C8_8 122.5(5) . . ?
C13_8 O6_8 C23_8 111.5(8) . . ?
C5_8 C6_8 C7_8 122.4(6) . . ?
C2_8 C7_8 C6_8 119.4(6) . . ?
C21_8 C8_8 C9_8 117.5(5) . . ?
C21_8 C8_8 C5_8 122.1(5) . . ?
C9_8 C8_8 C5_8 120.3(5) . . ?
C10_8 C9_8 C8_8 121.4(6) . . ?
C9_8 C10_8 C11_8 121.1(6) . . ?
C20_8 C11_8 C10_8 118.8(5) . . ?
C20_8 C11_8 C12_8 120.8(6) . . ?
C10_8 C11_8 C12_8 120.5(6) . . ?
C13_8 C12_8 O5_8 120.2(6) . . ?
C13_8 C12_8 C11_8 120.8(6) . . ?
O5_8 C12_8 C11_8 119.0(6) . . ?
C12_8 C13_8 O6_8 122.1(6) . . ?
C12_8 C13_8 C14_8 120.2(6) . . ?
O6_8 C13_8 C14_8 117.7(6) . . ?
C15_8 C14_8 C19_8 118.4(5) . . ?
C15_8 C14_8 C13_8 121.3(6) . . ?
C19_8 C14_8 C13_8 120.4(6) . . ?
C16_8 C15_8 C14_8 121.5(6) . . ?
C15_8 C16_8 C17_8 121.7(6) . . ?
C18_8 C17_8 C16_8 117.5(5) . . ?
C18_8 C17_8 C24_8 121.1(5) . . ?
C16_8 C17_8 C24_8 121.5(6) . . ?
C17_8 C18_8 C19_8 123.0(5) . . ?
C18_8 C19_8 C14_8 118.0(5) . . ?
C18_8 C19_8 C20_8 122.5(5) . . ?
C14_8 C19_8 C20_8 119.5(5) . . ?
C21_8 C20_8 C11_8 118.4(5) . . ?
C21_8 C20_8 C19_8 123.3(5) . . ?
C11_8 C20_8 C19_8 118.3(5) . . ?
C8_8 C21_8 C20_8 122.7(5) . . ?
C25_8 C24_8 C29_8 118.0(5) . . ?
C25_8 C24_8 C17_8 121.7(6) . . ?
C29_8 C24_8 C17_8 120.3(6) . . ?
C26_8 C25_8 C24_8 120.4(6) . . ?
C27_8 C26_8 C25_8 122.0(6) . . ?
C26_8 C27_8 C28_8 117.2(5) . . ?
C26_8 C27_8 C30_8 122.6(6) . . ?
C28_8 C27_8 C30_8 120.1(6) . . ?
C29_8 C28_8 C27_8 121.5(6) . . ?
C28_8 C29_8 C24_8 120.8(6) . . ?
O3_8 C30_8 O4_8 124.4(6) . . ?
O3_8 C30_8 C27_8 118.4(6) . . ?
O4_8 C30_8 C27_8 117.2(6) . . ?
C2_9 O1_9 Cu7 136.2(5) . . ?
C2_9 N1_9 C4_9 121.9(7) . . ?
C2_9 N1_9 C6_9 122.8(8) . . ?
C4_9 N1_9 C6_9 115.2(8) . . ?
O1_9 C2_9 N1_9 121.1(7) . . ?
O1_9 C2_9 C3_9 119.6(7) . . ?
N1_9 C2_9 C3_9 119.2(8) . . ?
N1_9 C4_9 C5_9 113.8(10) . . ?
C7_9 C6_9 N1_9 107.4(11) . . ?
C2_10 O1_10 Cu1 127.8(5) . . ?
C2_10 N1_10 C4_10 119.6(6) . . ?
C2_10 N1_10 C6_10 124.7(7) . . ?
C4_10 N1_10 C6_10 115.7(7) . . ?
O1_10 C2_10 N1_10 119.9(6) . . ?
O1_10 C2_10 C3_10 123.0(7) . . ?
N1_10 C2_10 C3_10 117.1(7) . . ?
N1_10 C4_10 C5_10 113.7(7) . . ?
N1_10 C6_10 C7_10 108.9(9) . . ?
C2_11 O1_11 Cu3 129.3(6) . . ?
C2_11 N1_11 C4_11 127.3(11) . . ?
C2_11 N1_11 C6_11 114.3(10) . . ?
C4_11 N1_11 C6_11 118.0(11) . . ?
O1_11 C2_11 N1_11 121.0(10) . . ?
O1_11 C2_11 C3_11 120.4(10) . . ?
N1_11 C2_11 C3_11 118.4(10) . . ?
N1_11 C4_11 C5_11 108.6(12) . . ?
C7_11 C6_11 N1_11 114.9(13) . . ?
C2_12 O1_12 Cu5 126.1(5) . . ?
C2_12 N1_12 C6_12 127.0(7) . . ?
C2_12 N1_12 C4_12 116.9(7) . . ?
C6_12 N1_12 C4_12 116.1(7) . . ?
O1_12 C2_12 N1_12 122.1(7) . . ?
O1_12 C2_12 C3_12 119.8(6) . . ?
N1_12 C2_12 C3_12 118.0(7) . . ?
C5_12 C4_12 N1_12 107.7(9) . . ?
N1_12 C6_12 C7_12 112.6(8) . . ?

_refine_diff_density_max         0.861
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.084




loop_
_shelx_include_file_name
_shelx_include_file
_shelx_include_file_checksum
GRAde-PHM.dfix
;
REM Produced by Grade Web Server http://grade.globalphasing.org
REM --------- service provided by Global Phasing Ltd. ---------
REM
REM GEN: Generated by GRADE 1.2.20 (Dec 01 2020)
REM GEN: from mol2 file
REM GEN: using MOGUL 2020.3.0(298154), CSD as542be, with quantum mechanics RM1
REM Compound InChI JKOGNKMJYQPMMD-UHFFFAOYSA-N
REM Compound full name phen
REM
REM Number of restraints found:
REM Bond lengths
REM     lengths/sigmas set by mogul                40
REM     bonds to hydrogen set to neutron values    22
REM     bonds lengths set by partial QM             0
REM Bond Angles
REM     angles/sigmas set by mogul                 58
REM     non-H angles set by partial QM              0
REM     H bond angles set by partial QM            42
REM Trigonal planes (atoms bonded to 3 others that are held flat)
REM     trigonal atoms from 3 mogul bond angles    14
REM     atoms NOT trigonal from 3 mogul angles      0
REM     trigonal atoms from partial QM             14
REM     atoms not trigonal from partial QM          0
REM Torsions and 1-4 planes
REM     bonds where mogul states cis/trans          0
REM     bonds mogul indicates flat                  0
REM     bonds mogul indicates 3-fold staggered      0
REM     bonds mogul indicates not flat              0
REM     in flat 5/6 membered rings after PQM       30
REM     other flat bonds after partial QM           2
REM     sp3-sp3 set 3-fold staggered by QM          0
REM     All other torsions (unrestrained)           8
REM Total charge set to 0
REM Bonds defined by QM have a sigma set to 0.030 Angs
REM Angles defined by QM have a sigma set to 3.0 degrees

REM grade-cif2shelx output
REM Version: 0.0.5 <Dec 20 2013>
REM grade-cif2shelx extracts restraints from a grade CIF file
REM and translates them into SHELX syntax.
REM authors Oliver Smart and Julian Holstein.

REM bonds:
DFIX_PHM 1.411 0.011 C18 C19
DFIX_PHM 1.380 0.012 C17 C18
DFIX_PHM 1.394 0.010 C16 C17
DFIX_PHM 1.362 0.011 C15 C16
DFIX_PHM 1.420 0.011 C14 C15
DFIX_PHM 1.419 0.008 C14 C19
DFIX_PHM 1.419 0.008 C11 C20
DFIX_PHM 1.420 0.011 C10 C11
DFIX_PHM 1.362 0.011 C10 C9
DFIX_PHM 1.394 0.010 C8 C9
DFIX_PHM 1.380 0.012 C21 C8
DFIX_PHM 1.411 0.011 C20 C21
DFIX_PHM 1.446 0.023 C19 C20
DFIX_PHM 1.422 0.012 C11 C12
DFIX_PHM 1.422 0.012 C13 C14
DFIX_PHM 1.361 0.012 C12 C13
DFIX_PHM 1.377 0.014 C12 O5
DFIX_PHM 1.377 0.014 C13 O6
DFIX_PHM 1.425 0.012 C23 O6
DFIX_PHM 1.425 0.012 C22 O5
DFIX_PHM 1.394 0.010 C4 C5
DFIX_PHM 1.384 0.009 C3 C4
DFIX_PHM 1.392 0.011 C2 C3
DFIX_PHM 1.392 0.011 C2 C7
DFIX_PHM 1.384 0.009 C6 C7
DFIX_PHM 1.394 0.010 C5 C6
DFIX_PHM 1.485 0.010 C5 C8
DFIX_PHM 1.394 0.010 C24 C29
DFIX_PHM 1.384 0.009 C28 C29
DFIX_PHM 1.392 0.011 C27 C28
DFIX_PHM 1.392 0.011 C26 C27
DFIX_PHM 1.384 0.009 C25 C26
DFIX_PHM 1.394 0.010 C24 C25
DFIX_PHM 1.485 0.010 C17 C24
DFIX_PHM 1.488 0.013 C1 C2
DFIX_PHM 1.488 0.013 C27 C30
DFIX_PHM 1.224 0.020 C1 O2
DFIX_PHM 1.224 0.020 C30 O3
DFIX_PHM 1.305 0.021 C30 O4
DFIX_PHM 1.305 0.021 C1 O1

REM angles SHELX uses 1,3 distance restraints for angles,
REM these are derived by trig from the grade angle and two bond lengths:
REM C14 C19 C18 ang=118.3,0.7 b12=1.419,0.008 b23=1.411,0.011
DANG_PHM 2.430 0.015 C14 C18
REM C18 C19 C20 ang=121.7,1.2 b12=1.411,0.011 b23=1.446,0.023
DANG_PHM 2.495 0.027 C18 C20
REM C14 C19 C20 ang=119.9,0.8 b12=1.419,0.008 b23=1.446,0.023
DANG_PHM 2.480 0.023 C14 C20
REM C15 C16 C17 ang=121.0,0.7 b12=1.362,0.011 b23=1.394,0.010
DANG_PHM 2.399 0.015 C15 C17
REM C15 C14 C19 ang=119.3,1.0 b12=1.420,0.011 b23=1.419,0.008
DANG_PHM 2.450 0.017 C15 C19
REM C13 C14 C15 ang=122.6,1.6 b12=1.422,0.012 b23=1.420,0.011
DANG_PHM 2.493 0.024 C13 C15
REM C13 C14 C19 ang=117.8,1.8 b12=1.422,0.012 b23=1.419,0.008
DANG_PHM 2.433 0.026 C13 C19
REM C17 C18 C19 ang=122.7,0.6 b12=1.380,0.012 b23=1.411,0.011
DANG_PHM 2.449 0.016 C17 C19
REM C16 C17 C18 ang=118.3,0.9 b12=1.394,0.010 b23=1.380,0.012
DANG_PHM 2.382 0.017 C16 C18
REM C18 C17 C24 ang=120.8,1.3 b12=1.380,0.012 b23=1.485,0.010
DANG_PHM 2.492 0.021 C18 C24
REM C16 C17 C24 ang=121.2,1.0 b12=1.394,0.010 b23=1.485,0.010
DANG_PHM 2.509 0.017 C16 C24
REM C14 C15 C16 ang=121.2,0.9 b12=1.420,0.011 b23=1.362,0.011
DANG_PHM 2.424 0.017 C14 C16
REM C11 C20 C21 ang=118.3,0.7 b12=1.419,0.008 b23=1.411,0.011
DANG_PHM 2.430 0.015 C11 C21
REM C11 C20 C19 ang=119.9,0.8 b12=1.419,0.008 b23=1.446,0.023
DANG_PHM 2.480 0.023 C11 C19
REM C19 C20 C21 ang=121.7,1.2 b12=1.446,0.023 b23=1.411,0.011
DANG_PHM 2.495 0.027 C19 C21
REM C10 C9 C8 ang=121.0,0.7 b12=1.362,0.011 b23=1.394,0.010
DANG_PHM 2.399 0.015 C10 C8
REM C20 C21 C8 ang=122.7,0.6 b12=1.411,0.011 b23=1.380,0.012
DANG_PHM 2.449 0.016 C20 C8
REM C10 C11 C20 ang=119.3,1.0 b12=1.420,0.011 b23=1.419,0.008
DANG_PHM 2.450 0.017 C10 C20
REM C12 C11 C20 ang=117.8,1.8 b12=1.422,0.012 b23=1.419,0.008
DANG_PHM 2.433 0.026 C12 C20
REM C10 C11 C12 ang=122.6,1.6 b12=1.420,0.011 b23=1.422,0.012
DANG_PHM 2.493 0.024 C10 C12
REM C11 C10 C9 ang=121.2,0.9 b12=1.420,0.011 b23=1.362,0.011
DANG_PHM 2.424 0.017 C11 C9
REM C21 C8 C9 ang=118.3,0.9 b12=1.380,0.012 b23=1.394,0.010
DANG_PHM 2.382 0.017 C21 C9
REM C5 C8 C9 ang=121.2,1.0 b12=1.485,0.010 b23=1.394,0.010
DANG_PHM 2.509 0.017 C5 C9
REM C21 C8 C5 ang=120.8,1.3 b12=1.380,0.012 b23=1.485,0.010
DANG_PHM 2.492 0.021 C21 C5
REM C11 C12 C13 ang=121.1,0.9 b12=1.422,0.012 b23=1.361,0.012
DANG_PHM 2.424 0.018 C11 C13
REM C11 C12 O5 ang=117.7,1.7 b12=1.422,0.012 b23=1.377,0.014
DANG_PHM 2.396 0.027 C11 O5
REM C13 C12 O5 ang=121.5,1.5 b12=1.361,0.012 b23=1.377,0.014
DANG_PHM 2.389 0.024 C13 O5
REM C12 C13 C14 ang=121.1,0.9 b12=1.361,0.012 b23=1.422,0.012
DANG_PHM 2.424 0.018 C12 C14
REM C14 C13 O6 ang=117.7,1.7 b12=1.422,0.012 b23=1.377,0.014
DANG_PHM 2.396 0.027 C14 O6
REM C12 C13 O6 ang=121.5,1.5 b12=1.361,0.012 b23=1.377,0.014
DANG_PHM 2.389 0.024 C12 O6
REM C12 O5 C22 ang=114.8,2.5 b12=1.377,0.014 b23=1.425,0.012
DANG_PHM 2.361 0.036 C12 C22
REM C13 O6 C23 ang=114.8,2.5 b12=1.377,0.014 b23=1.425,0.012
DANG_PHM 2.361 0.036 C13 C23
REM C4 C5 C6 ang=117.9,1.1 b12=1.394,0.010 b23=1.394,0.010
DANG_PHM 2.389 0.018 C4 C6
REM C4 C5 C8 ang=121.2,1.0 b12=1.394,0.010 b23=1.485,0.010
DANG_PHM 2.509 0.017 C4 C8
REM C6 C5 C8 ang=121.2,1.0 b12=1.394,0.010 b23=1.485,0.010
DANG_PHM 2.509 0.017 C6 C8
REM C3 C2 C7 ang=118.7,0.9 b12=1.392,0.011 b23=1.392,0.011
DANG_PHM 2.395 0.017 C3 C7
REM C1 C2 C3 ang=120.4,1.5 b12=1.488,0.013 b23=1.392,0.011
DANG_PHM 2.500 0.024 C1 C3
REM C1 C2 C7 ang=120.4,1.5 b12=1.488,0.013 b23=1.392,0.011
DANG_PHM 2.500 0.024 C1 C7
REM C5 C6 C7 ang=121.3,0.7 b12=1.394,0.010 b23=1.384,0.009
DANG_PHM 2.421 0.014 C5 C7
REM C3 C4 C5 ang=121.3,0.7 b12=1.384,0.009 b23=1.394,0.010
DANG_PHM 2.421 0.014 C3 C5
REM C2 C3 C4 ang=120.8,0.6 b12=1.392,0.011 b23=1.384,0.009
DANG_PHM 2.414 0.014 C2 C4
REM C2 C7 C6 ang=120.8,0.6 b12=1.392,0.011 b23=1.384,0.009
DANG_PHM 2.414 0.014 C2 C6
REM C25 C24 C29 ang=117.9,1.1 b12=1.394,0.010 b23=1.394,0.010
DANG_PHM 2.389 0.018 C25 C29
REM C17 C24 C29 ang=121.2,1.0 b12=1.485,0.010 b23=1.394,0.010
DANG_PHM 2.509 0.017 C17 C29
REM C17 C24 C25 ang=121.2,1.0 b12=1.485,0.010 b23=1.394,0.010
DANG_PHM 2.509 0.017 C17 C25
REM C26 C27 C28 ang=118.7,0.9 b12=1.392,0.011 b23=1.392,0.011
DANG_PHM 2.395 0.017 C26 C28
REM C28 C27 C30 ang=120.4,1.5 b12=1.392,0.011 b23=1.488,0.013
DANG_PHM 2.500 0.024 C28 C30
REM C26 C27 C30 ang=120.4,1.5 b12=1.392,0.011 b23=1.488,0.013
DANG_PHM 2.500 0.024 C26 C30
REM C24 C25 C26 ang=121.3,0.7 b12=1.394,0.010 b23=1.384,0.009
DANG_PHM 2.421 0.014 C24 C26
REM C24 C29 C28 ang=121.3,0.7 b12=1.394,0.010 b23=1.384,0.009
DANG_PHM 2.421 0.014 C24 C28
REM C27 C28 C29 ang=120.8,0.6 b12=1.392,0.011 b23=1.384,0.009
DANG_PHM 2.414 0.014 C27 C29
REM C25 C26 C27 ang=120.8,0.6 b12=1.384,0.009 b23=1.392,0.011
DANG_PHM 2.414 0.014 C25 C27
REM C2 C1 O2 ang=121.7,1.9 b12=1.488,0.013 b23=1.224,0.020
DANG_PHM 2.372 0.030 C2 O2
REM C2 C1 O1 ang=114.7,1.9 b12=1.488,0.013 b23=1.305,0.021
DANG_PHM 2.354 0.032 C2 O1
REM O1 C1 O2 ang=123.4,1.6 b12=1.305,0.021 b23=1.224,0.020
DANG_PHM 2.227 0.031 O1 O2
REM C27 C30 O3 ang=121.7,1.9 b12=1.488,0.013 b23=1.224,0.020
DANG_PHM 2.372 0.030 C27 O3
REM C27 C30 O4 ang=114.7,1.9 b12=1.488,0.013 b23=1.305,0.021
DANG_PHM 2.354 0.032 C27 O4
REM O3 C30 O4 ang=123.4,1.6 b12=1.224,0.020 b23=1.305,0.021
DANG_PHM 2.227 0.031 O3 O4

REM planes:
REM plane csd-C1
FLAT_PHM C1 C2 O2 O1
REM plane csd-C11
FLAT_PHM C11 C20 C10 C12
REM plane csd-C12
FLAT_PHM C12 C11 C13 O5
REM plane csd-C13
FLAT_PHM C13 C14 C12 O6
REM plane csd-C14
FLAT_PHM C14 C19 C15 C13
REM plane csd-C17
FLAT_PHM C17 C16 C18 C24
REM plane csd-C19
FLAT_PHM C19 C14 C18 C20
REM plane csd-C2
FLAT_PHM C2 C3 C7 C1
REM plane csd-C20
FLAT_PHM C20 C19 C21 C11
REM plane csd-C24
FLAT_PHM C24 C17 C25 C29
REM plane csd-C27
FLAT_PHM C27 C28 C26 C30
REM plane csd-C30
FLAT_PHM C30 C27 O3 O4
REM plane csd-C5
FLAT_PHM C5 C8 C6 C4
REM plane csd-C8
FLAT_PHM C8 C9 C21 C5
REM plane ring6A-1
FLAT_PHM C19 C14 C15 C16
REM plane ring6A-2
FLAT_PHM C14 C15 C16 C17
REM plane ring6A-3
FLAT_PHM C15 C16 C17 C18
REM plane ring6A-4
FLAT_PHM C16 C17 C18 C19
REM plane ring6A-5
FLAT_PHM C17 C18 C19 C14
REM plane ring6A-6
FLAT_PHM C18 C19 C14 C15
REM plane ring6B-1
FLAT_PHM C19 C14 C13 C12
REM plane ring6B-2
FLAT_PHM C14 C13 C12 C11
REM plane ring6B-3
FLAT_PHM C13 C12 C11 C20
REM plane ring6B-4
FLAT_PHM C12 C11 C20 C19
REM plane ring6B-5
FLAT_PHM C11 C20 C19 C14
REM plane ring6B-6
FLAT_PHM C20 C19 C14 C13
REM plane ring6C-1
FLAT_PHM C20 C21 C8 C9
REM plane ring6C-2
FLAT_PHM C21 C8 C9 C10
REM plane ring6C-3
FLAT_PHM C8 C9 C10 C11
REM plane ring6C-4
FLAT_PHM C9 C10 C11 C20
REM plane ring6C-5
FLAT_PHM C10 C11 C20 C21
REM plane ring6C-6
FLAT_PHM C11 C20 C21 C8
REM plane ring6D-1
FLAT_PHM C5 C6 C7 C2
REM plane ring6D-2
FLAT_PHM C6 C7 C2 C3
REM plane ring6D-3
FLAT_PHM C7 C2 C3 C4
REM plane ring6D-4
FLAT_PHM C2 C3 C4 C5
REM plane ring6D-5
FLAT_PHM C3 C4 C5 C6
REM plane ring6D-6
FLAT_PHM C4 C5 C6 C7
REM plane ring6E-1
FLAT_PHM C24 C25 C26 C27
REM plane ring6E-2
FLAT_PHM C25 C26 C27 C28
REM plane ring6E-3
FLAT_PHM C26 C27 C28 C29
REM plane ring6E-4
FLAT_PHM C27 C28 C29 C24
REM plane ring6E-5
FLAT_PHM C28 C29 C24 C25
REM plane ring6E-6
FLAT_PHM C29 C24 C25 C26
;
30238
DEA.restraints.dfix
;
REM Generated by grade2 version 1.6.0rc0
REM from mol2_file (with ccdc) upload.mol2
REM using RDKit 2021.03.4

REM bonds:
REM bond O1-C2 source: Mogul_mean_1630_hits
DFIX_DEA 1.222 0.020 O1 C2
REM bond N1-C2 source: Mogul_mean_71_hits
DFIX_DEA 1.353 0.013 N1 C2
REM bond N1-C4 source: Mogul_mean_1550_hits
DFIX_DEA 1.472 0.014 N1 C4
REM bond N1-C6 source: Mogul_mean_1550_hits
DFIX_DEA 1.472 0.014 N1 C6
REM bond C2-C3 source: Mogul_mean_1630_hits
DFIX_DEA 1.498 0.014 C2 C3
REM bond C4-C5 source: Mogul_mean_1978_hits
DFIX_DEA 1.509 0.022 C4 C5
REM bond C6-C7 source: Mogul_mean_1978_hits
DFIX_DEA 1.509 0.022 C6 C7

REM angles SHELX uses 1,3 distance restraints for angles,
REM these are derived by trig from the grade angle and two bond lengths:
REM angle C2-N1-C4 ang=121.6,3.2 b12=1.353,0.013 b23=1.472,0.014
REM angle C2-N1-C4 sources: Mogul_mean_1550_hits Mogul_mean_53_hits
REM  Mogul_mean_71_hits
DANG_DEA 2.467 0.042 C2 C4
REM angle C2-N1-C6 ang=121.6,3.2 b12=1.353,0.013 b23=1.472,0.014
REM angle C2-N1-C6 sources: Mogul_mean_1550_hits Mogul_mean_53_hits
REM  Mogul_mean_71_hits
DANG_DEA 2.467 0.042 C2 C6
REM angle C4-N1-C6 ang=116.4,1.5 b12=1.472,0.014 b23=1.472,0.014
REM angle C4-N1-C6 sources: Mogul_mean_1550_hits Mogul_mean_753_hits
DANG_DEA 2.502 0.027 C4 C6
REM angle O1-C2-N1 ang=121.0,0.8 b12=1.222,0.020 b23=1.353,0.013
REM angle O1-C2-N1 sources: Mogul_mean_1630_hits Mogul_mean_71_hits
DANG_DEA 2.242 0.022 O1 N1
REM angle O1-C2-C3 ang=122.2,1.8 b12=1.222,0.020 b23=1.498,0.014
REM angle O1-C2-C3 sources: Mogul_mean_1630_hits
DANG_DEA 2.385 0.030 O1 C3
REM angle N1-C2-C3 ang=118.1,0.8 b12=1.353,0.013 b23=1.498,0.014
REM angle N1-C2-C3 sources: Mogul_mean_1630_hits Mogul_mean_71_hits
DANG_DEA 2.446 0.020 N1 C3
REM angle N1-C4-C5 ang=112.5,1.6 b12=1.472,0.014 b23=1.509,0.022
REM angle N1-C4-C5 sources: Mogul_mean_1550_hits Mogul_mean_1978_hits
DANG_DEA 2.478 0.032 N1 C5
REM angle N1-C6-C7 ang=112.5,1.6 b12=1.472,0.014 b23=1.509,0.022
REM angle N1-C6-C7 sources: Mogul_mean_1550_hits Mogul_mean_1978_hits
DANG_DEA 2.478 0.032 N1 C7

REM planes:
REM plane atom-N1, source: Mogul_sum_angles_360
FLAT_DEA C2 N1 C4 C6
REM plane atom-C2, source: Mogul_sum_angles_361
FLAT_DEA O1 C2 N1 C3
REM plane 2fold-01, source:
REM  Mogul_plane_rms_out_of_plane_torsion6.9_degs_29_hits
FLAT_DEA C4 N1 C2 C3
;
79045

# start Validation Reply Form
_vrf_THETM01_2                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The large solvent-filled voides result poor scattering power of the crystals which does not allow for higher order data to be collected.
;
_vrf_PLAT084_2                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: Large mosaicity and solvent content of the crystals as well as flexibility of the modelled structure do not allow for better agreement in between model and observations and at the same time create a physically and chemically meaningful model
;
_vrf_PLAT220_2                   
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.3 Ratio 
RESPONSE: the specified element has been checked and is assigned correctly.
;
_vrf_PLAT242_2                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of      C2_11 Check 
RESPONSE: this alert corresponds to the carbon atom of a coordinated DEA molecule and has been assigned correctly.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_1Rh
_database_code_depnum_ccdc_archive 'CCDC 2372769'
loop_
_audit_author_name
_audit_author_address
'Witold Bloch'
;Flinders University
Australia
;
_audit_update_record             
;
2024-09-23 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C153 H117 N3 O56 Rh8, (C3 N1 H7 O1)14, (H2 O1)4'
_chemical_formula_sum            'C195 H223 N17 O74 Rh8'
_chemical_formula_weight         4812.17

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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

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

_cell_length_a                   19.541(4)
_cell_length_b                   30.103(6)
_cell_length_c                   19.898(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.14(3)
_cell_angle_gamma                90
_cell_volume                     10681(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13378
_cell_measurement_theta_min      0.90
_cell_measurement_theta_max      30.12

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             4928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.694
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78784
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.121
_diffrn_reflns_theta_max         23.357
_diffrn_reflns_theta_full        23.357
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measured_fraction_theta_full 0.839
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_Laue_measured_fraction_full 0.839
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_point_group_measured_fraction_full 0.839
_reflns_number_total             13321
_reflns_number_gt                7171
_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       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'CIFTAB (Sheldrick, 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)+(0.1779P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13321
_refine_ls_number_parameters     983
_refine_ls_number_restraints     2010
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0829
_refine_ls_wR_factor_ref         0.2987
_refine_ls_wR_factor_gt          0.2757
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh01 Rh 0.83707(7) 0.750000 0.55233(7) 0.1103(4) Uani 1 2 d DS T P . .
Rh02 Rh 0.94004(7) 0.750000 0.51707(7) 0.1181(5) Uani 1 2 d S T P . .
O2 O 0.6415(5) 0.6852(3) 0.7377(5) 0.167(3) Uani 1 1 d D . . . .
Rh03 Rh 0.41497(7) 0.750000 0.41356(7) 0.1210(5) Uani 1 2 d DS T P . .
O3 O 0.5159(6) 0.750000 0.5154(6) 0.153(4) Uani 1 2 d DS T P . .
Rh04 Rh 0.30372(7) 0.750000 0.30165(7) 0.1310(5) Uani 1 2 d DS T P . .
O4 O 0.7403(6) 0.750000 0.5828(7) 0.149(4) Uani 1 2 d DS T P . .
Rh05 Rh 0.64496(6) 0.62381(3) 0.80282(6) 0.1343(4) Uani 1 1 d D U . . .
O5 O 0.2026(6) 0.750000 0.1974(7) 0.275(11) Uani 1 2 d DS T P . .
Rh06 Rh 0.65034(6) 0.56047(3) 0.87732(6) 0.1414(4) Uani 1 1 d . U . . .
O1_1 O 0.7318(5) 0.9635(3) 0.8525(5) 0.159(3) Uani 1 1 d D U . . .
O2_1 O 0.7270(4) 0.9038(3) 0.7791(4) 0.144(3) Uani 1 1 d D U . . .
C3_1 C 0.7576(5) 0.9381(4) 0.8145(6) 0.152(4) Uani 1 1 d D U . . .
C4_1 C 0.8300(5) 0.9534(3) 0.8138(6) 0.146(4) Uani 1 1 d D U . . .
C5_1 C 0.8631(6) 0.9923(4) 0.8512(7) 0.177(5) Uani 1 1 d D U . . .
H5_1 H 0.837196 1.010462 0.870668 0.212 Uiso 1 1 calc R U . . .
C6_1 C 0.9339(6) 1.0035(4) 0.8590(7) 0.174(5) Uani 1 1 d D U . . .
H6_1 H 0.955638 1.029290 0.884384 0.208 Uiso 1 1 calc R U . . .
C7_1 C 0.9745(5) 0.9772(3) 0.8300(6) 0.151(4) Uani 1 1 d D U . . .
C8_1 C 1.0483(5) 0.9876(3) 0.8419(6) 0.163(4) Uani 1 1 d D U . . .
C9_1 C 1.0868(5) 0.9627(3) 0.8115(6) 0.162(4) Uani 1 1 d D U . . .
C10_1 C 1.0540(5) 0.9248(3) 0.7674(5) 0.140(3) Uani 1 1 d D U . . .
C11_1 C 1.0944(5) 0.8996(3) 0.7361(6) 0.147(4) Uani 1 1 d D U . . .
H11_1 H 1.143475 0.907236 0.745058 0.177 Uiso 1 1 calc R U . . .
C12_1 C 1.0609(5) 0.8641(3) 0.6926(5) 0.141(4) Uani 1 1 d D U . . .
H12_1 H 1.087434 0.847908 0.671375 0.169 Uiso 1 1 calc R U . . .
C13_1 C 0.9881(5) 0.8514(3) 0.6793(5) 0.117(3) Uani 1 1 d D U . . .
C14_1 C 0.9491(5) 0.8751(3) 0.7109(5) 0.120(3) Uani 1 1 d D U . . .
H14_1 H 0.901000 0.865923 0.703253 0.144 Uiso 1 1 calc R U . . .
C15_1 C 0.9795(5) 0.9127(3) 0.7546(5) 0.131(3) Uani 1 1 d D U . . .
C16_1 C 0.9395(5) 0.9392(3) 0.7871(5) 0.143(4) Uani 1 1 d D U . . .
C17_1 C 0.8670(5) 0.9286(3) 0.7811(6) 0.145(4) Uani 1 1 d D U . . .
H17_1 H 0.843125 0.903702 0.753812 0.174 Uiso 1 1 calc R U . . .
O18_1 O 1.0820(5) 1.0243(3) 0.8844(6) 0.181(3) Uani 1 1 d D U . . .
O19_1 O 1.1571(5) 0.9750(3) 0.8207(6) 0.186(3) Uani 1 1 d D U . . .
C20_1 C 1.1319(11) 1.0138(6) 0.9587(9) 0.287(12) Uani 1 1 d D U . . .
H20A_1 H 1.153131 1.040681 0.984856 0.430 Uiso 1 1 calc R U . . .
H20B_1 H 1.104558 0.998800 0.982601 0.430 Uiso 1 1 calc R U . . .
H20C_1 H 1.171284 0.994850 0.958454 0.430 Uiso 1 1 calc R U . . .
C21_1 C 1.1666(10) 1.0121(5) 0.7808(11) 0.259(10) Uani 1 1 d D U . . .
H21A_1 H 1.219035 1.016515 0.793240 0.389 Uiso 1 1 calc R U . . .
H21B_1 H 1.140984 1.006525 0.728935 0.389 Uiso 1 1 calc R U . . .
H21C_1 H 1.146154 1.038205 0.793371 0.389 Uiso 1 1 calc R U . . .
C22_1 C 0.9533(5) 0.8125(3) 0.6296(5) 0.118(3) Uani 1 1 d D U . . .
O23_1 O 0.8907(4) 0.7986(2) 0.6263(4) 0.120(2) Uani 1 1 d D U . . .
O24_1 O 0.9885(4) 0.7977(2) 0.5928(4) 0.120(2) Uani 1 1 d D U . . .
O1_2 O 0.5697(5) 0.5334(3) 0.7902(5) 0.160(3) Uani 1 1 d D U . . .
O2_2 O 0.5637(5) 0.5937(3) 0.7195(4) 0.146(2) Uani 1 1 d D U . . .
C3_2 C 0.5398(5) 0.5567(4) 0.7314(6) 0.144(4) Uani 1 1 d D U . . .
C4_2 C 0.4692(5) 0.5376(3) 0.6728(5) 0.143(3) Uani 1 1 d D U . . .
C5_2 C 0.4438(6) 0.4956(3) 0.6810(6) 0.164(4) Uani 1 1 d D U . . .
H5_2 H 0.474053 0.477544 0.719601 0.197 Uiso 1 1 calc R U . . .
C6_2 C 0.3755(7) 0.4806(4) 0.6333(7) 0.180(5) Uani 1 1 d D U . . .
H6_2 H 0.360786 0.451846 0.638327 0.216 Uiso 1 1 calc R U . . .
C7_2 C 0.3268(6) 0.5080(3) 0.5767(6) 0.172(5) Uani 1 1 d D U . . .
C8_2 C 0.2525(6) 0.4936(4) 0.5306(6) 0.202(6) Uani 1 1 d D U . . .
C9_2 C 0.2065(6) 0.5203(4) 0.4767(6) 0.218(7) Uani 1 1 d D U . . .
C10_2 C 0.2303(6) 0.5617(3) 0.4602(6) 0.182(5) Uani 1 1 d D U . . .
C11_2 C 0.1838(6) 0.5870(4) 0.3979(7) 0.220(7) Uani 1 1 d D U . . .
H11_2 H 0.136595 0.576485 0.367205 0.264 Uiso 1 1 calc R U . . .
C12_2 C 0.2082(6) 0.6267(4) 0.3831(6) 0.189(6) Uani 1 1 d D U . . .
H12_2 H 0.176486 0.643505 0.343312 0.226 Uiso 1 1 calc R U . . .
C13_2 C 0.2794(5) 0.6426(3) 0.4262(5) 0.143(4) Uani 1 1 d D U . . .
C14_2 C 0.3263(5) 0.6182(3) 0.4858(5) 0.137(3) Uani 1 1 d D U . . .
H14_2 H 0.374016 0.628936 0.514383 0.164 Uiso 1 1 calc R U . . .
C15_2 C 0.3035(5) 0.5770(3) 0.5048(5) 0.148(4) Uani 1 1 d D U . . .
C16_2 C 0.3532(5) 0.5496(3) 0.5645(5) 0.150(4) Uani 1 1 d D U . . .
C17_2 C 0.4251(5) 0.5633(3) 0.6140(5) 0.138(3) Uani 1 1 d D U . . .
H17_2 H 0.443213 0.590618 0.606729 0.165 Uiso 1 1 calc R U . . .
O18_2 O 0.2318(7) 0.4510(4) 0.5412(7) 0.251(6) Uani 1 1 d D U . . .
O19_2 O 0.1304(6) 0.5114(4) 0.4391(7) 0.231(5) Uani 1 1 d D U . . .
C20_2 C 0.1859(16) 0.4503(11) 0.5824(16) 0.45(2) Uani 1 1 d D U . . .
H20A_2 H 0.173167 0.420168 0.588233 0.681 Uiso 1 1 calc R U . . .
H20B_2 H 0.213101 0.463326 0.630028 0.681 Uiso 1 1 calc R U . . .
H20C_2 H 0.140849 0.466979 0.556465 0.681 Uiso 1 1 calc R U . . .
C21_2 C 0.1223(14) 0.4815(8) 0.3816(12) 0.313(13) Uani 1 1 d D U . . .
H21A_2 H 0.070106 0.474742 0.354479 0.469 Uiso 1 1 calc R U . . .
H21B_2 H 0.141847 0.494751 0.349273 0.469 Uiso 1 1 calc R U . . .
H21C_2 H 0.149275 0.454658 0.402094 0.469 Uiso 1 1 calc R U . . .
C22_2 C 0.3069(6) 0.6857(3) 0.4068(6) 0.130(3) Uani 1 1 d D U . . .
O23_2 O 0.3687(4) 0.7003(2) 0.4506(4) 0.129(2) Uani 1 1 d D U . . .
O24_2 O 0.2626(4) 0.7017(3) 0.3452(4) 0.136(2) Uani 1 1 d D U . . .
O1_3 O 0.3532(4) 0.7017(3) 0.2644(4) 0.157(3) Uani 1 1 d D U . . .
O2_3 O 0.4569(4) 0.7035(3) 0.3682(4) 0.134(2) Uani 1 1 d D U . . .
C3_3 C 0.4188(6) 0.6914(3) 0.3026(6) 0.143(4) Uani 1 1 d D U . . .
C4_3 C 0.4546(5) 0.6593(3) 0.2690(5) 0.135(3) Uani 1 1 d D U . . .
C5_3 C 0.4129(5) 0.6338(4) 0.2091(6) 0.159(4) Uani 1 1 d D U . . .
H5_3 H 0.360835 0.634247 0.190828 0.191 Uiso 1 1 calc R U . . .
C6_3 C 0.4477(5) 0.6075(4) 0.1758(6) 0.152(4) Uani 1 1 d D U . . .
H6_3 H 0.418701 0.589334 0.136758 0.183 Uiso 1 1 calc R U . . .
C7_3 C 0.5262(4) 0.6076(3) 0.1996(5) 0.126(3) Uani 1 1 d D U . . .
C8_3 C 0.5629(5) 0.5826(3) 0.1637(5) 0.121(3) Uani 1 1 d D U . . .
C9_3 C 0.6394(5) 0.5847(3) 0.1859(5) 0.129(3) Uani 1 1 d D U . . .
C10_3 C 0.6851(5) 0.6113(3) 0.2465(5) 0.127(3) Uani 1 1 d D U . . .
C11_3 C 0.7629(5) 0.6169(4) 0.2672(5) 0.151(4) Uani 1 1 d D U . . .
H11_3 H 0.785536 0.602928 0.239877 0.181 Uiso 1 1 calc R U . . .
C12_3 C 0.8055(5) 0.6423(3) 0.3261(5) 0.143(4) Uani 1 1 d D U . . .
H12_3 H 0.856703 0.644956 0.338789 0.171 Uiso 1 1 calc R U . . .
C13_3 C 0.7734(4) 0.6644(3) 0.3677(5) 0.128(3) Uani 1 1 d D U . . .
C14_3 C 0.6979(4) 0.6606(3) 0.3474(5) 0.122(3) Uani 1 1 d D U . . .
H14_3 H 0.676416 0.675274 0.375167 0.147 Uiso 1 1 calc R U . . .
C15_3 C 0.6509(4) 0.6353(3) 0.2857(5) 0.124(3) Uani 1 1 d D U . . .
C16_3 C 0.5695(4) 0.6342(3) 0.2614(5) 0.123(3) Uani 1 1 d D U . . .
C17_3 C 0.5323(5) 0.6598(3) 0.2951(5) 0.128(3) Uani 1 1 d D U . . .
H17_3 H 0.560054 0.677260 0.335643 0.154 Uiso 1 1 calc R U . . .
O18_3 O 0.5180(4) 0.5582(2) 0.1039(4) 0.136(2) Uani 1 1 d D U . . .
O19_3 O 0.6744(4) 0.5612(2) 0.1497(4) 0.136(2) Uani 1 1 d D U . . .
C20_3 C 0.5295(8) 0.5102(3) 0.1099(7) 0.162(5) Uani 1 1 d D U . . .
H20A_3 H 0.495570 0.496167 0.065349 0.243 Uiso 1 1 calc R U . . .
H20B_3 H 0.580221 0.503531 0.117462 0.243 Uiso 1 1 calc R U . . .
H20C_3 H 0.520368 0.499205 0.150756 0.243 Uiso 1 1 calc R U . . .
C21_3 C 0.6646(7) 0.5788(4) 0.0806(6) 0.157(4) Uani 1 1 d D U . . .
H21A_3 H 0.690652 0.560607 0.059083 0.236 Uiso 1 1 calc R U . . .
H21B_3 H 0.612165 0.579454 0.048695 0.236 Uiso 1 1 calc R U . . .
H21C_3 H 0.684400 0.608489 0.087040 0.236 Uiso 1 1 calc R U . . .
C22_3 C 0.8186(5) 0.6922(3) 0.4336(5) 0.123(3) Uani 1 1 d D U . . .
O23_3 O 0.7882(4) 0.7034(2) 0.4751(4) 0.1155(19) Uani 1 1 d D U . . .
O24_3 O 0.8839(4) 0.7036(3) 0.4388(4) 0.137(2) Uani 1 1 d D U . . .
C20_4^a C 0.2641(10) 0.7035(10) 1.0145(19) 0.444(19) Uani 1 1 d D U . A -1
H20A_4^a H 0.248958 0.684758 1.045026 0.667 Uiso 0.5 1 calc R U P A -1
H20B_4^a H 0.246834 0.733272 1.015595 0.667 Uiso 0.5 1 calc R U P A -1
H20C_4^a H 0.242669 0.692619 0.964822 0.667 Uiso 0.5 1 calc R U P A -1
H20D_4^a H 0.243349 0.722341 0.971936 0.667 Uiso 0.5 1 calc R U P A -1
H20E_4^a H 0.245473 0.673828 1.001367 0.667 Uiso 0.5 1 calc R U P A -1
H20F_4^a H 0.249638 0.714480 1.052140 0.667 Uiso 0.5 1 calc R U P A -1
O1_4 O 0.5715(4) 0.5910(3) 0.9048(5) 0.145(3) Uani 1 1 d D U . . .
O2_4 O 0.5681(4) 0.6507(3) 0.8349(4) 0.140(2) Uani 1 1 d D U . . .
C3_4 C 0.5536(5) 0.6301(3) 0.8824(6) 0.141(4) Uani 1 1 d D U . . .
C4_4 C 0.5077(5) 0.6550(3) 0.9156(5) 0.144(4) Uani 1 1 d D U . . .
C5_4 C 0.4751(7) 0.6332(4) 0.9566(7) 0.169(5) Uani 1 1 d D U . . .
H5_4 H 0.484100 0.603036 0.966449 0.203 Uiso 1 1 calc R U . . .
C6_4 C 0.4300(7) 0.6555(4) 0.9826(7) 0.185(5) Uani 1 1 d D U . . .
H6_4 H 0.402767 0.639871 1.003641 0.223 Uiso 1 1 calc R U . . .
C7_4 C 0.4246(6) 0.7021(4) 0.9776(6) 0.166(4) Uani 1 1 d D U . . .
C8_4 C 0.3827(7) 0.7279(4) 1.0079(7) 0.191(6) Uani 1 1 d D U . . .
C16_4 C 0.4630(6) 0.7254(3) 0.9411(6) 0.154(4) Uani 1 1 d D U . . .
C17_4 C 0.5029(6) 0.7004(3) 0.9094(5) 0.145(4) Uani 1 1 d D U . . .
H17_4 H 0.526625 0.714985 0.883606 0.174 Uiso 1 1 calc R U . . .
O18_4 O 0.3456(7) 0.7034(4) 1.0419(8) 0.256(6) Uani 1 1 d D U . . .
C20_5^a C 0.9521(13) 0.7069(9) 1.3312(9) 0.373(16) Uani 1 1 d D U . B -1
H20A_5^a H 0.983054 0.689565 1.373109 0.560 Uiso 0.5 1 calc R U P B -1
H20B_5^a H 0.953457 0.737462 1.345317 0.560 Uiso 0.5 1 calc R U P B -1
H20C_5^a H 0.901382 0.696195 1.312929 0.560 Uiso 0.5 1 calc R U P B -1
H20D_5^a H 0.908875 0.725916 1.314461 0.560 Uiso 0.5 1 calc R U P B -1
H20E_5^a H 0.938472 0.678019 1.342253 0.560 Uiso 0.5 1 calc R U P B -1
H20F_5^a H 0.990546 0.719286 1.374641 0.560 Uiso 0.5 1 calc R U P B -1
O1_5 O 0.7329(4) 0.5923(3) 0.9643(5) 0.152(3) Uani 1 1 d D U . . .
O2_5 O 0.7259(4) 0.6520(2) 0.8931(4) 0.142(2) Uani 1 1 d D U . . .
C3_5 C 0.7486(5) 0.6312(3) 0.9547(6) 0.143(4) Uani 1 1 d D U . . .
C4_5 C 0.8000(5) 0.6559(3) 1.0216(5) 0.151(4) Uani 1 1 d D U . . .
C5_5 C 0.8408(7) 0.6338(4) 1.0873(6) 0.168(5) Uani 1 1 d D U . . .
H5_5 H 0.837035 0.603073 1.089498 0.201 Uiso 1 1 calc R U . . .
C6_5 C 0.8863(7) 0.6567(4) 1.1484(6) 0.176(5) Uani 1 1 d D U . . .
H6_5 H 0.915362 0.641278 1.191087 0.211 Uiso 1 1 calc R U . . .
C7_5 C 0.8898(6) 0.7038(4) 1.1477(5) 0.160(4) Uani 1 1 d D U . . .
C8_5 C 0.9351(7) 0.7279(4) 1.2127(6) 0.189(6) Uani 1 1 d D U . . .
C16_5 C 0.8477(6) 0.7270(3) 1.0814(5) 0.147(4) Uani 1 1 d D U . . .
C17_5 C 0.8036(5) 0.7017(3) 1.0192(6) 0.150(4) Uani 1 1 d D U . . .
H17_5 H 0.776145 0.716275 0.975098 0.180 Uiso 1 1 calc R U . . .
O18_5 O 0.9796(7) 0.7030(5) 1.2741(5) 0.236(5) Uani 1 1 d D U . . .
O1_6 O 0.6542(6) 0.5025(3) 0.9492(6) 0.185(2) Uani 1 1 d D U . . .
N1_6 N 0.7075(6) 0.4393(4) 1.0043(7) 0.185(2) Uani 1 1 d D U . . .
C1_6 C 0.6924(7) 0.4704(5) 0.9503(7) 0.161(4) Uani 1 1 d D U . . .
H1_6 H 0.711166 0.467072 0.914519 0.193 Uiso 1 1 calc R U . . .
C2_6 C 0.6750(8) 0.4439(5) 1.0576(8) 0.185(2) Uani 1 1 d D U . . .
H2A_6 H 0.690793 0.419608 1.091718 0.278 Uiso 1 1 calc R U . . .
H2B_6 H 0.691398 0.471406 1.083832 0.278 Uiso 1 1 calc R U . . .
H2C_6 H 0.621300 0.443931 1.032587 0.278 Uiso 1 1 calc R U . . .
C3_6 C 0.7513(8) 0.4024(4) 1.0110(9) 0.185(2) Uani 1 1 d D U . . .
H3A_6 H 0.754234 0.385234 1.052715 0.278 Uiso 1 1 calc R U . . .
H3B_6 H 0.729563 0.384694 0.967191 0.278 Uiso 1 1 calc R U . . .
H3C_6 H 0.800750 0.411588 1.017735 0.278 Uiso 1 1 calc R U . . .
O1_7 O 1.0415(7) 0.750000 0.4878(6) 0.149(4) Uani 1 2 d DS TU P . .
N1_7 N 1.1640(10) 0.750000 0.5085(12) 0.298(8) Uani 1 2 d DS TU P . .
C1_7 C 1.1020(10) 0.750000 0.5234(12) 0.214(9) Uani 1 2 d DS TU P . .
H1_7 H 1.112820 0.750000 0.573489 0.256 Uiso 1 2 calc R U P . .
C2_7 C 1.1548(12) 0.750000 0.4347(12) 0.298(8) Uani 1 2 d DS TU P . .
H2A_7 H 1.203040 0.750000 0.432743 0.447 Uiso 1 2 calc R U P . .
H2B_7 H 1.127435 0.723962 0.410421 0.447 Uiso 0.5 1 calc R U P . .
H2C_7 H 1.127435 0.776038 0.410421 0.447 Uiso 0.5 1 calc R U P . .
C3_7 C 1.2419(11) 0.750000 0.5601(13) 0.298(8) Uani 1 2 d DS TU P . .
H3A_7 H 1.273321 0.750000 0.533621 0.447 Uiso 1 2 calc R U P . .
H3B_7 H 1.251951 0.776038 0.590526 0.447 Uiso 0.5 1 calc R U P . .
H3C_7 H 1.251951 0.723962 0.590526 0.447 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh01 O23_3_$1 2.011(7) 4_575 ?
Rh01 O23_3 2.011(7) . ?
Rh01 O23_1_$1 2.037(7) 4_575 ?
Rh01 O23_1 2.037(7) . ?
Rh01 O4 2.210(9) . ?
Rh01 Rh02 2.3865(16) . ?
Rh02 O24_1 2.015(7) . ?
Rh02 O24_1_$1 2.015(7) 4_575 ?
Rh02 O24_3 2.044(7) . ?
Rh02 O24_3_$1 2.044(7) 4_575 ?
Rh02 O1_7 2.282(10) . ?
O2 Rh05 2.241(7) . ?
Rh03 O2_3_$1 2.014(7) 4_575 ?
Rh03 O2_3 2.014(7) . ?
Rh03 O23_2_$1 2.037(7) 4_575 ?
Rh03 O23_2 2.037(7) . ?
Rh03 O3 2.174(10) . ?
Rh03 Rh04 2.393(2) . ?
Rh04 O24_2 2.020(7) . ?
Rh04 O24_2_$1 2.020(7) 4_575 ?
Rh04 O1_3_$1 2.046(8) 4_575 ?
Rh04 O1_3 2.047(8) . ?
Rh04 O5 2.203(11) . ?
Rh05 O2_2 1.985(9) . ?
Rh05 O2_4 2.025(7) . ?
Rh05 O2_1_$1 2.026(7) 4_575 ?
Rh05 O2_5 2.031(8) . ?
Rh05 Rh06 2.3909(13) . ?
Rh06 O1_2 1.979(9) . ?
Rh06 O1_1_$1 1.986(8) 4_575 ?
Rh06 O1_4 2.052(7) . ?
Rh06 O1_5 2.057(9) . ?
Rh06 O1_6 2.239(10) . ?
O1_1 C3_1 1.312(10) . ?
O2_1 C3_1 1.257(10) . ?
C3_1 C4_1 1.493(8) . ?
C4_1 C17_1 1.374(8) . ?
C4_1 C5_1 1.397(8) . ?
C5_1 C6_1 1.369(8) . ?
C5_1 H5_1 0.9300 . ?
C6_1 C7_1 1.401(8) . ?
C6_1 H6_1 0.9300 . ?
C7_1 C8_1 1.398(8) . ?
C7_1 C16_1 1.425(7) . ?
C8_1 C9_1 1.366(9) . ?
C8_1 O18_1 1.383(9) . ?
C9_1 O19_1 1.362(9) . ?
C9_1 C10_1 1.422(9) . ?
C10_1 C11_1 1.408(8) . ?
C10_1 C15_1 1.419(7) . ?
C11_1 C12_1 1.364(8) . ?
C11_1 H11_1 0.9300 . ?
C12_1 C13_1 1.389(8) . ?
C12_1 H12_1 0.9300 . ?
C13_1 C14_1 1.371(7) . ?
C13_1 C22_1 1.503(8) . ?
C14_1 C15_1 1.404(8) . ?
C14_1 H14_1 0.9300 . ?
C15_1 C16_1 1.441(9) . ?
C16_1 C17_1 1.409(8) . ?
C17_1 H17_1 0.9300 . ?
O18_1 C20_1 1.435(12) . ?
O19_1 C21_1 1.425(12) . ?
C20_1 H20A_1 0.9600 . ?
C20_1 H20B_1 0.9600 . ?
C20_1 H20C_1 0.9600 . ?
C21_1 H21A_1 0.9600 . ?
C21_1 H21B_1 0.9600 . ?
C21_1 H21C_1 0.9600 . ?
C22_1 O23_1 1.268(9) . ?
C22_1 O24_1 1.273(9) . ?
O1_2 C3_2 1.283(10) . ?
O2_2 C3_2 1.268(10) . ?
C3_2 C4_2 1.509(8) . ?
C4_2 C17_2 1.374(8) . ?
C4_2 C5_2 1.391(8) . ?
C5_2 C6_2 1.360(9) . ?
C5_2 H5_2 0.9300 . ?
C6_2 C7_2 1.407(9) . ?
C6_2 H6_2 0.9300 . ?
C7_2 C16_2 1.412(7) . ?
C7_2 C8_2 1.432(9) . ?
C8_2 C9_2 1.346(9) . ?
C8_2 O18_2 1.388(10) . ?
C9_2 O19_2 1.389(10) . ?
C9_2 C10_2 1.417(9) . ?
C10_2 C15_2 1.417(7) . ?
C10_2 C11_2 1.421(9) . ?
C11_2 C12_2 1.363(9) . ?
C11_2 H11_2 0.9300 . ?
C12_2 C13_2 1.386(8) . ?
C12_2 H12_2 0.9300 . ?
C13_2 C14_2 1.379(8) . ?
C13_2 C22_2 1.512(8) . ?
C14_2 C15_2 1.419(8) . ?
C14_2 H14_2 0.9300 . ?
C15_2 C16_2 1.446(10) . ?
C16_2 C17_2 1.408(8) . ?
C17_2 H17_2 0.9300 . ?
O18_2 C20_2 1.443(13) . ?
O19_2 C21_2 1.412(13) . ?
C20_2 H20A_2 0.9600 . ?
C20_2 H20B_2 0.9600 . ?
C20_2 H20C_2 0.9600 . ?
C21_2 H21A_2 0.9600 . ?
C21_2 H21B_2 0.9600 . ?
C21_2 H21C_2 0.9600 . ?
C22_2 O23_2 1.245(10) . ?
C22_2 O24_2 1.272(10) . ?
O1_3 C3_3 1.233(10) . ?
O2_3 C3_3 1.263(10) . ?
C3_3 C4_3 1.500(8) . ?
C4_3 C5_3 1.371(8) . ?
C4_3 C17_3 1.389(8) . ?
C5_3 C6_3 1.376(8) . ?
C5_3 H5_3 0.9300 . ?
C6_3 C7_3 1.409(8) . ?
C6_3 H6_3 0.9300 . ?
C7_3 C8_3 1.416(8) . ?
C7_3 C16_3 1.421(7) . ?
C8_3 O18_3 1.370(8) . ?
C8_3 C9_3 1.376(8) . ?
C9_3 O19_3 1.375(8) . ?
C9_3 C10_3 1.419(8) . ?
C10_3 C11_3 1.414(8) . ?
C10_3 C15_3 1.416(7) . ?
C11_3 C12_3 1.361(8) . ?
C11_3 H11_3 0.9300 . ?
C12_3 C13_3 1.396(8) . ?
C12_3 H12_3 0.9300 . ?
C13_3 C14_3 1.366(7) . ?
C13_3 C22_3 1.501(8) . ?
C14_3 C15_3 1.417(8) . ?
C14_3 H14_3 0.9300 . ?
C15_3 C16_3 1.460(9) . ?
C16_3 C17_3 1.404(8) . ?
C17_3 H17_3 0.9300 . ?
O18_3 C20_3 1.460(10) . ?
O19_3 C21_3 1.413(10) . ?
C20_3 H20A_3 0.9600 . ?
C20_3 H20B_3 0.9600 . ?
C20_3 H20C_3 0.9600 . ?
C21_3 H21A_3 0.9600 . ?
C21_3 H21B_3 0.9600 . ?
C21_3 H21C_3 0.9600 . ?
C22_3 O23_3 1.245(9) . ?
C22_3 O24_3 1.284(9) . ?
C20_4^a O18_4 1.459(13) . ?
C20_4^a H20A_4^a 0.9600 . ?
C20_4^a H20B_4^a 0.9600 . ?
C20_4^a H20C_4^a 0.9600 . ?
C20_4^a H20D_4^a 0.9600 . ?
C20_4^a H20E_4^a 0.9600 . ?
C20_4^a H20F_4^a 0.9600 . ?
O1_4 C3_4 1.257(9) . ?
O2_4 C3_4 1.258(10) . ?
C3_4 C4_4 1.512(8) . ?
C4_4 C17_4 1.373(8) . ?
C4_4 C5_4 1.386(8) . ?
C5_4 C6_4 1.368(9) . ?
C5_4 H5_4 0.9300 . ?
C6_4 C7_4 1.407(9) . ?
C6_4 H6_4 0.9300 . ?
C7_4 C16_4 1.422(7) . ?
C7_4 C8_4 1.430(9) . ?
C8_4 C8_4_$1 1.33(2) 4_575 ?
C8_4 O18_4 1.386(10) . ?
C16_4 C17_4 1.405(8) . ?
C16_4 C16_4_$1 1.484(19) 4_575 ?
C17_4 H17_4 0.9300 . ?
C20_5^a O18_5 1.447(12) . ?
C20_5^a H20A_5^a 0.9600 . ?
C20_5^a H20B_5^a 0.9600 . ?
C20_5^a H20C_5^a 0.9600 . ?
C20_5^a H20D_5^a 0.9600 . ?
C20_5^a H20E_5^a 0.9600 . ?
C20_5^a H20F_5^a 0.9600 . ?
O1_5 C3_5 1.245(10) . ?
O2_5 C3_5 1.283(10) . ?
C3_5 C4_5 1.497(8) . ?
C4_5 C17_5 1.383(8) . ?
C4_5 C5_5 1.390(8) . ?
C5_5 C6_5 1.364(9) . ?
C5_5 H5_5 0.9300 . ?
C6_5 C7_5 1.420(9) . ?
C6_5 H6_5 0.9300 . ?
C7_5 C16_5 1.420(7) . ?
C7_5 C8_5 1.432(9) . ?
C8_5 C8_5_$1 1.33(3) 4_575 ?
C8_5 O18_5 1.394(11) . ?
C16_5 C16_5_$1 1.382(19) 4_575 ?
C16_5 C17_5 1.408(9) . ?
C17_5 H17_5 0.9300 . ?
O1_6 C1_6 1.216(13) . ?
N1_6 C1_6 1.363(15) . ?
N1_6 C3_6 1.374(13) . ?
N1_6 C2_6 1.449(14) . ?
C1_6 H1_6 0.9300 . ?
C2_6 H2A_6 0.9600 . ?
C2_6 H2B_6 0.9600 . ?
C2_6 H2C_6 0.9600 . ?
C3_6 H3A_6 0.9600 . ?
C3_6 H3B_6 0.9600 . ?
C3_6 H3C_6 0.9600 . ?
O1_7 C1_7 1.103(16) . ?
N1_7 C1_7 1.361(19) . ?
N1_7 C2_7 1.404(18) . ?
N1_7 C3_7 1.446(19) . ?
C1_7 H1_7 0.9300 . ?
C2_7 H2A_7 0.9600 . ?
C2_7 H2B_7 0.9600 . ?
C2_7 H2C_7 0.9600 . ?
C3_7 H3A_7 0.9600 . ?
C3_7 H3B_7 0.9600 . ?
C3_7 H3C_7 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O23_3 Rh01 O23_3 88.5(4) 4_575 . ?
O23_3 Rh01 O23_1_$1 175.9(3) 4_575 4_575 ?
O23_3 Rh01 O23_1_$1 89.7(3) . 4_575 ?
O23_3 Rh01 O23_1 89.7(3) 4_575 . ?
O23_3 Rh01 O23_1 175.9(3) . . ?
O23_1 Rh01 O23_1 91.9(4) 4_575 . ?
O23_3 Rh01 O4 91.0(3) 4_575 . ?
O23_3 Rh01 O4 91.0(3) . . ?
O23_1 Rh01 O4 92.7(3) 4_575 . ?
O23_1 Rh01 O4 92.7(3) . . ?
O23_3 Rh01 Rh02 88.26(18) 4_575 . ?
O23_3 Rh01 Rh02 88.26(18) . . ?
O23_1 Rh01 Rh02 88.06(18) 4_575 . ?
O23_1 Rh01 Rh02 88.06(18) . . ?
O4 Rh01 Rh02 178.9(3) . . ?
O24_1 Rh02 O24_1_$1 90.9(4) . 4_575 ?
O24_1 Rh02 O24_3 176.0(3) . . ?
O24_1 Rh02 O24_3 91.4(3) 4_575 . ?
O24_1 Rh02 O24_3_$1 91.4(3) . 4_575 ?
O24_1 Rh02 O24_3_$1 176.0(3) 4_575 4_575 ?
O24_3 Rh02 O24_3_$1 86.1(4) . 4_575 ?
O24_1 Rh02 O1_7 90.0(3) . . ?
O24_1 Rh02 O1_7 90.0(3) 4_575 . ?
O24_3 Rh02 O1_7 93.3(3) . . ?
O24_3 Rh02 O1_7 93.3(3) 4_575 . ?
O24_1 Rh02 Rh01 88.55(18) . . ?
O24_1 Rh02 Rh01 88.55(18) 4_575 . ?
O24_3 Rh02 Rh01 88.26(19) . . ?
O24_3 Rh02 Rh01 88.26(19) 4_575 . ?
O1_7 Rh02 Rh01 177.9(3) . . ?
O2_3 Rh03 O2_3 88.2(4) 4_575 . ?
O2_3 Rh03 O23_2_$1 88.5(3) 4_575 4_575 ?
O2_3 Rh03 O23_2_$1 175.0(3) . 4_575 ?
O2_3 Rh03 O23_2 175.0(3) 4_575 . ?
O2_3 Rh03 O23_2 88.5(3) . . ?
O23_2 Rh03 O23_2 94.6(4) 4_575 . ?
O2_3 Rh03 O3 92.2(3) 4_575 . ?
O2_3 Rh03 O3 92.2(3) . . ?
O23_2 Rh03 O3 91.7(3) 4_575 . ?
O23_2 Rh03 O3 91.7(3) . . ?
O2_3 Rh03 Rh04 87.9(2) 4_575 . ?
O2_3 Rh03 Rh04 87.9(2) . . ?
O23_2 Rh03 Rh04 88.2(2) 4_575 . ?
O23_2 Rh03 Rh04 88.2(2) . . ?
O3 Rh03 Rh04 179.9(3) . . ?
O24_2 Rh04 O24_2_$1 92.0(4) . 4_575 ?
O24_2 Rh04 O1_3_$1 175.5(3) . 4_575 ?
O24_2 Rh04 O1_3_$1 88.5(3) 4_575 4_575 ?
O24_2 Rh04 O1_3 88.5(3) . . ?
O24_2 Rh04 O1_3 175.5(3) 4_575 . ?
O1_3 Rh04 O1_3 90.6(5) 4_575 . ?
O24_2 Rh04 O5 92.5(3) . . ?
O24_2 Rh04 O5 92.5(3) 4_575 . ?
O1_3 Rh04 O5 91.9(3) 4_575 . ?
O1_3 Rh04 O5 91.9(3) . . ?
O24_2 Rh04 Rh03 88.3(2) . . ?
O24_2 Rh04 Rh03 88.3(2) 4_575 . ?
O1_3 Rh04 Rh03 87.3(2) 4_575 . ?
O1_3 Rh04 Rh03 87.3(2) . . ?
O5 Rh04 Rh03 178.9(3) . . ?
O2_2 Rh05 O2_4 90.2(3) . . ?
O2_2 Rh05 O2_1_$1 93.3(3) . 4_575 ?
O2_4 Rh05 O2_1_$1 175.6(3) . 4_575 ?
O2_2 Rh05 O2_5 175.9(3) . . ?
O2_4 Rh05 O2_5 87.9(3) . . ?
O2_1 Rh05 O2_5 88.5(3) 4_575 . ?
O2_2 Rh05 O2 93.9(3) . . ?
O2_4 Rh05 O2 90.1(3) . . ?
O2_1 Rh05 O2 92.4(3) 4_575 . ?
O2_5 Rh05 O2 89.7(3) . . ?
O2_2 Rh05 Rh06 88.4(2) . . ?
O2_4 Rh05 Rh06 88.5(2) . . ?
O2_1 Rh05 Rh06 88.8(2) 4_575 . ?
O2_5 Rh05 Rh06 87.9(2) . . ?
O2 Rh05 Rh06 177.3(2) . . ?
O1_2 Rh06 O1_1_$1 93.7(4) . 4_575 ?
O1_2 Rh06 O1_4 90.1(3) . . ?
O1_1 Rh06 O1_4 174.4(3) 4_575 . ?
O1_2 Rh06 O1_5 176.4(3) . . ?
O1_1 Rh06 O1_5 86.9(3) 4_575 . ?
O1_4 Rh06 O1_5 89.0(3) . . ?
O1_2 Rh06 O1_6 92.5(4) . . ?
O1_1 Rh06 O1_6 93.1(3) 4_575 . ?
O1_4 Rh06 O1_6 90.7(3) . . ?
O1_5 Rh06 O1_6 91.0(4) . . ?
O1_2 Rh06 Rh05 88.2(2) . . ?
O1_1 Rh06 Rh05 88.4(2) 4_575 . ?
O1_4 Rh06 Rh05 87.7(2) . . ?
O1_5 Rh06 Rh05 88.3(2) . . ?
O1_6 Rh06 Rh05 178.2(3) . . ?
C3_1 O1_1 Rh06_$1 117.8(6) . 4_575 ?
C3_1 O2_1 Rh05_$1 116.5(6) . 4_575 ?
O2_1 C3_1 O1_1 126.6(9) . . ?
O2_1 C3_1 C4_1 118.8(8) . . ?
O1_1 C3_1 C4_1 114.5(8) . . ?
C17_1 C4_1 C5_1 119.4(7) . . ?
C17_1 C4_1 C3_1 121.4(7) . . ?
C5_1 C4_1 C3_1 119.1(8) . . ?
C6_1 C5_1 C4_1 119.5(8) . . ?
C6_1 C5_1 H5_1 120.3 . . ?
C4_1 C5_1 H5_1 120.3 . . ?
C5_1 C6_1 C7_1 122.1(8) . . ?
C5_1 C6_1 H6_1 118.9 . . ?
C7_1 C6_1 H6_1 118.9 . . ?
C8_1 C7_1 C6_1 121.6(8) . . ?
C8_1 C7_1 C16_1 119.4(7) . . ?
C6_1 C7_1 C16_1 119.0(7) . . ?
C9_1 C8_1 O18_1 119.9(8) . . ?
C9_1 C8_1 C7_1 121.2(8) . . ?
O18_1 C8_1 C7_1 118.9(8) . . ?
O19_1 C9_1 C8_1 119.9(8) . . ?
O19_1 C9_1 C10_1 118.5(8) . . ?
C8_1 C9_1 C10_1 121.6(8) . . ?
C11_1 C10_1 C15_1 120.1(7) . . ?
C11_1 C10_1 C9_1 120.8(7) . . ?
C15_1 C10_1 C9_1 119.1(7) . . ?
C12_1 C11_1 C10_1 119.5(8) . . ?
C12_1 C11_1 H11_1 120.3 . . ?
C10_1 C11_1 H11_1 120.3 . . ?
C11_1 C12_1 C13_1 121.7(8) . . ?
C11_1 C12_1 H12_1 119.2 . . ?
C13_1 C12_1 H12_1 119.2 . . ?
C14_1 C13_1 C12_1 119.1(7) . . ?
C14_1 C13_1 C22_1 121.3(7) . . ?
C12_1 C13_1 C22_1 119.5(7) . . ?
C13_1 C14_1 C15_1 122.0(7) . . ?
C13_1 C14_1 H14_1 119.0 . . ?
C15_1 C14_1 H14_1 119.0 . . ?
C14_1 C15_1 C10_1 117.5(7) . . ?
C14_1 C15_1 C16_1 123.6(7) . . ?
C10_1 C15_1 C16_1 118.9(7) . . ?
C17_1 C16_1 C7_1 116.9(7) . . ?
C17_1 C16_1 C15_1 123.2(7) . . ?
C7_1 C16_1 C15_1 119.8(7) . . ?
C4_1 C17_1 C16_1 122.8(7) . . ?
C4_1 C17_1 H17_1 118.6 . . ?
C16_1 C17_1 H17_1 118.6 . . ?
C8_1 O18_1 C20_1 114.1(11) . . ?
C9_1 O19_1 C21_1 119.5(11) . . ?
O18_1 C20_1 H20A_1 109.5 . . ?
O18_1 C20_1 H20B_1 109.5 . . ?
H20A_1 C20_1 H20B_1 109.5 . . ?
O18_1 C20_1 H20C_1 109.5 . . ?
H20A_1 C20_1 H20C_1 109.5 . . ?
H20B_1 C20_1 H20C_1 109.5 . . ?
O19_1 C21_1 H21A_1 109.5 . . ?
O19_1 C21_1 H21B_1 109.5 . . ?
H21A_1 C21_1 H21B_1 109.5 . . ?
O19_1 C21_1 H21C_1 109.5 . . ?
H21A_1 C21_1 H21C_1 109.5 . . ?
H21B_1 C21_1 H21C_1 109.5 . . ?
O23_1 C22_1 O24_1 126.3(8) . . ?
O23_1 C22_1 C13_1 117.3(7) . . ?
O24_1 C22_1 C13_1 116.4(8) . . ?
C22_1 O23_1 Rh01 118.3(5) . . ?
C22_1 O24_1 Rh02 118.7(6) . . ?
C3_2 O1_2 Rh06 118.4(7) . . ?
C3_2 O2_2 Rh05 118.3(7) . . ?
O2_2 C3_2 O1_2 126.0(9) . . ?
O2_2 C3_2 C4_2 118.7(9) . . ?
O1_2 C3_2 C4_2 115.3(9) . . ?
C17_2 C4_2 C5_2 118.8(7) . . ?
C17_2 C4_2 C3_2 120.0(8) . . ?
C5_2 C4_2 C3_2 120.9(8) . . ?
C6_2 C5_2 C4_2 121.1(8) . . ?
C6_2 C5_2 H5_2 119.5 . . ?
C4_2 C5_2 H5_2 119.5 . . ?
C5_2 C6_2 C7_2 120.8(8) . . ?
C5_2 C6_2 H6_2 119.6 . . ?
C7_2 C6_2 H6_2 119.6 . . ?
C6_2 C7_2 C16_2 118.9(7) . . ?
C6_2 C7_2 C8_2 120.8(8) . . ?
C16_2 C7_2 C8_2 120.2(8) . . ?
C9_2 C8_2 O18_2 122.1(10) . . ?
C9_2 C8_2 C7_2 120.1(9) . . ?
O18_2 C8_2 C7_2 117.7(9) . . ?
C8_2 C9_2 O19_2 122.3(9) . . ?
C8_2 C9_2 C10_2 122.3(9) . . ?
O19_2 C9_2 C10_2 115.0(9) . . ?
C9_2 C10_2 C15_2 118.9(8) . . ?
C9_2 C10_2 C11_2 121.5(8) . . ?
C15_2 C10_2 C11_2 119.6(7) . . ?
C12_2 C11_2 C10_2 120.3(8) . . ?
C12_2 C11_2 H11_2 119.9 . . ?
C10_2 C11_2 H11_2 119.9 . . ?
C11_2 C12_2 C13_2 121.3(9) . . ?
C11_2 C12_2 H12_2 119.3 . . ?
C13_2 C12_2 H12_2 119.3 . . ?
C14_2 C13_2 C12_2 119.5(7) . . ?
C14_2 C13_2 C22_2 119.8(8) . . ?
C12_2 C13_2 C22_2 120.7(8) . . ?
C13_2 C14_2 C15_2 121.7(7) . . ?
C13_2 C14_2 H14_2 119.2 . . ?
C15_2 C14_2 H14_2 119.2 . . ?
C10_2 C15_2 C14_2 117.6(7) . . ?
C10_2 C15_2 C16_2 119.8(8) . . ?
C14_2 C15_2 C16_2 122.6(8) . . ?
C17_2 C16_2 C7_2 118.0(7) . . ?
C17_2 C16_2 C15_2 123.4(8) . . ?
C7_2 C16_2 C15_2 118.5(8) . . ?
C4_2 C17_2 C16_2 122.0(7) . . ?
C4_2 C17_2 H17_2 119.0 . . ?
C16_2 C17_2 H17_2 119.0 . . ?
C8_2 O18_2 C20_2 112.7(16) . . ?
C9_2 O19_2 C21_2 107.5(14) . . ?
O18_2 C20_2 H20A_2 109.5 . . ?
O18_2 C20_2 H20B_2 109.5 . . ?
H20A_2 C20_2 H20B_2 109.5 . . ?
O18_2 C20_2 H20C_2 109.5 . . ?
H20A_2 C20_2 H20C_2 109.5 . . ?
H20B_2 C20_2 H20C_2 109.5 . . ?
O19_2 C21_2 H21A_2 109.5 . . ?
O19_2 C21_2 H21B_2 109.5 . . ?
H21A_2 C21_2 H21B_2 109.5 . . ?
O19_2 C21_2 H21C_2 109.5 . . ?
H21A_2 C21_2 H21C_2 109.5 . . ?
H21B_2 C21_2 H21C_2 109.5 . . ?
O23_2 C22_2 O24_2 128.6(9) . . ?
O23_2 C22_2 C13_2 117.9(9) . . ?
O24_2 C22_2 C13_2 113.5(9) . . ?
C22_2 O23_2 Rh03 116.9(6) . . ?
C22_2 O24_2 Rh04 116.9(6) . . ?
C3_3 O1_3 Rh04 118.8(7) . . ?
C3_3 O2_3 Rh03 119.2(6) . . ?
O1_3 C3_3 O2_3 126.1(9) . . ?
O1_3 C3_3 C4_3 116.3(9) . . ?
O2_3 C3_3 C4_3 117.4(9) . . ?
C5_3 C4_3 C17_3 120.0(7) . . ?
C5_3 C4_3 C3_3 122.0(7) . . ?
C17_3 C4_3 C3_3 117.7(7) . . ?
C4_3 C5_3 C6_3 120.4(8) . . ?
C4_3 C5_3 H5_3 119.8 . . ?
C6_3 C5_3 H5_3 119.8 . . ?
C5_3 C6_3 C7_3 121.4(8) . . ?
C5_3 C6_3 H6_3 119.3 . . ?
C7_3 C6_3 H6_3 119.3 . . ?
C6_3 C7_3 C8_3 122.4(7) . . ?
C6_3 C7_3 C16_3 118.3(6) . . ?
C8_3 C7_3 C16_3 119.4(7) . . ?
O18_3 C8_3 C9_3 121.8(7) . . ?
O18_3 C8_3 C7_3 116.6(7) . . ?
C9_3 C8_3 C7_3 121.4(7) . . ?
O19_3 C9_3 C8_3 121.1(7) . . ?
O19_3 C9_3 C10_3 117.4(7) . . ?
C8_3 C9_3 C10_3 121.4(7) . . ?
C11_3 C10_3 C15_3 118.2(6) . . ?
C11_3 C10_3 C9_3 122.9(7) . . ?
C15_3 C10_3 C9_3 118.8(7) . . ?
C12_3 C11_3 C10_3 121.6(8) . . ?
C12_3 C11_3 H11_3 119.2 . . ?
C10_3 C11_3 H11_3 119.2 . . ?
C11_3 C12_3 C13_3 120.9(7) . . ?
C11_3 C12_3 H12_3 119.5 . . ?
C13_3 C12_3 H12_3 119.5 . . ?
C14_3 C13_3 C12_3 118.6(7) . . ?
C14_3 C13_3 C22_3 119.0(7) . . ?
C12_3 C13_3 C22_3 122.5(7) . . ?
C13_3 C14_3 C15_3 122.7(7) . . ?
C13_3 C14_3 H14_3 118.6 . . ?
C15_3 C14_3 H14_3 118.6 . . ?
C10_3 C15_3 C14_3 117.8(6) . . ?
C10_3 C15_3 C16_3 120.1(7) . . ?
C14_3 C15_3 C16_3 122.1(7) . . ?
C17_3 C16_3 C7_3 118.7(6) . . ?
C17_3 C16_3 C15_3 122.4(7) . . ?
C7_3 C16_3 C15_3 118.8(7) . . ?
C4_3 C17_3 C16_3 121.2(7) . . ?
C4_3 C17_3 H17_3 119.4 . . ?
C16_3 C17_3 H17_3 119.4 . . ?
C8_3 O18_3 C20_3 116.0(8) . . ?
C9_3 O19_3 C21_3 114.7(8) . . ?
O18_3 C20_3 H20A_3 109.5 . . ?
O18_3 C20_3 H20B_3 109.5 . . ?
H20A_3 C20_3 H20B_3 109.5 . . ?
O18_3 C20_3 H20C_3 109.5 . . ?
H20A_3 C20_3 H20C_3 109.5 . . ?
H20B_3 C20_3 H20C_3 109.5 . . ?
O19_3 C21_3 H21A_3 109.5 . . ?
O19_3 C21_3 H21B_3 109.5 . . ?
H21A_3 C21_3 H21B_3 109.5 . . ?
O19_3 C21_3 H21C_3 109.5 . . ?
H21A_3 C21_3 H21C_3 109.5 . . ?
H21B_3 C21_3 H21C_3 109.5 . . ?
O23_3 C22_3 O24_3 127.0(8) . . ?
O23_3 C22_3 C13_3 117.3(8) . . ?
O24_3 C22_3 C13_3 115.5(7) . . ?
C22_3 O23_3 Rh01 119.3(6) . . ?
C22_3 O24_3 Rh02 116.8(5) . . ?
O18_4 C20_4^a H20A_4^a 109.5 . . ?
O18_4 C20_4^a H20B_4^a 109.5 . . ?
H20A_4^a C20_4^a H20B_4^a 109.5 . . ?
O18_4 C20_4^a H20C_4^a 109.5 . . ?
H20A_4^a C20_4^a H20C_4^a 109.5 . . ?
H20B_4^a C20_4^a H20C_4^a 109.5 . . ?
O18_4 C20_4^a H20D_4^a 109.5 . . ?
O18_4 C20_4^a H20E_4^a 109.5 . . ?
H20D_4^a C20_4^a H20E_4^a 109.5 . . ?
O18_4 C20_4^a H20F_4^a 109.5 . . ?
H20D_4^a C20_4^a H20F_4^a 109.5 . . ?
H20E_4^a C20_4^a H20F_4^a 109.5 . . ?
C3_4 O1_4 Rh06 117.1(6) . . ?
C3_4 O2_4 Rh05 117.7(6) . . ?
O1_4 C3_4 O2_4 127.8(9) . . ?
O1_4 C3_4 C4_4 116.0(9) . . ?
O2_4 C3_4 C4_4 116.2(8) . . ?
C17_4 C4_4 C5_4 119.6(7) . . ?
C17_4 C4_4 C3_4 118.9(8) . . ?
C5_4 C4_4 C3_4 121.3(8) . . ?
C6_4 C5_4 C4_4 120.7(8) . . ?
C6_4 C5_4 H5_4 119.6 . . ?
C4_4 C5_4 H5_4 119.6 . . ?
C5_4 C6_4 C7_4 120.3(8) . . ?
C5_4 C6_4 H6_4 119.8 . . ?
C7_4 C6_4 H6_4 119.8 . . ?
C6_4 C7_4 C16_4 119.1(8) . . ?
C6_4 C7_4 C8_4 123.3(9) . . ?
C16_4 C7_4 C8_4 117.6(9) . . ?
C8_4 C8_4 O18_4 122.1(7) 4_575 . ?
C8_4 C8_4 C7_4 122.8(6) 4_575 . ?
O18_4 C8_4 C7_4 115.0(10) . . ?
C17_4 C16_4 C7_4 118.2(7) . . ?
C17_4 C16_4 C16_4_$1 122.3(5) . 4_575 ?
C7_4 C16_4 C16_4_$1 119.5(5) . 4_575 ?
C4_4 C17_4 C16_4 121.4(7) . . ?
C4_4 C17_4 H17_4 119.3 . . ?
C16_4 C17_4 H17_4 119.3 . . ?
C8_4 O18_4 C20_4^a 121.6(16) . . ?
O18_5 C20_5^a H20A_5^a 109.5 . . ?
O18_5 C20_5^a H20B_5^a 109.5 . . ?
H20A_5^a C20_5^a H20B_5^a 109.5 . . ?
O18_5 C20_5^a H20C_5^a 109.5 . . ?
H20A_5^a C20_5^a H20C_5^a 109.5 . . ?
H20B_5^a C20_5^a H20C_5^a 109.5 . . ?
O18_5 C20_5^a H20D_5^a 109.5 . . ?
O18_5 C20_5^a H20E_5^a 109.5 . . ?
H20D_5^a C20_5^a H20E_5^a 109.5 . . ?
O18_5 C20_5^a H20F_5^a 109.5 . . ?
H20D_5^a C20_5^a H20F_5^a 109.5 . . ?
H20E_5^a C20_5^a H20F_5^a 109.5 . . ?
C3_5 O1_5 Rh06 117.9(7) . . ?
C3_5 O2_5 Rh05 118.8(6) . . ?
O1_5 C3_5 O2_5 126.4(9) . . ?
O1_5 C3_5 C4_5 116.7(9) . . ?
O2_5 C3_5 C4_5 116.9(9) . . ?
C17_5 C4_5 C5_5 119.5(8) . . ?
C17_5 C4_5 C3_5 119.3(8) . . ?
C5_5 C4_5 C3_5 121.1(8) . . ?
C6_5 C5_5 C4_5 120.6(9) . . ?
C6_5 C5_5 H5_5 119.7 . . ?
C4_5 C5_5 H5_5 119.7 . . ?
C5_5 C6_5 C7_5 120.8(9) . . ?
C5_5 C6_5 H6_5 119.6 . . ?
C7_5 C6_5 H6_5 119.6 . . ?
C6_5 C7_5 C16_5 119.3(8) . . ?
C6_5 C7_5 C8_5 120.8(9) . . ?
C16_5 C7_5 C8_5 119.9(10) . . ?
C8_5 C8_5 O18_5 122.6(7) 4_575 . ?
C8_5 C8_5 C7_5 120.5(6) 4_575 . ?
O18_5 C8_5 C7_5 116.9(11) . . ?
C16_5 C16_5 C17_5 122.8(5) 4_575 . ?
C16_5 C16_5 C7_5 119.5(5) 4_575 . ?
C17_5 C16_5 C7_5 117.6(8) . . ?
C4_5 C17_5 C16_5 122.1(8) . . ?
C4_5 C17_5 H17_5 119.0 . . ?
C16_5 C17_5 H17_5 119.0 . . ?
C8_5 O18_5 C20_5^a 110.2(14) . . ?
C1_6 O1_6 Rh06 119.4(10) . . ?
C1_6 N1_6 C3_6 123.8(14) . . ?
C1_6 N1_6 C2_6 119.5(13) . . ?
C3_6 N1_6 C2_6 116.7(12) . . ?
O1_6 C1_6 N1_6 119.5(15) . . ?
O1_6 C1_6 H1_6 120.2 . . ?
N1_6 C1_6 H1_6 120.2 . . ?
N1_6 C2_6 H2A_6 109.5 . . ?
N1_6 C2_6 H2B_6 109.5 . . ?
H2A_6 C2_6 H2B_6 109.5 . . ?
N1_6 C2_6 H2C_6 109.5 . . ?
H2A_6 C2_6 H2C_6 109.5 . . ?
H2B_6 C2_6 H2C_6 109.5 . . ?
N1_6 C3_6 H3A_6 109.5 . . ?
N1_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
N1_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C1_7 O1_7 Rh02 130.7(14) . . ?
C1_7 N1_7 C2_7 118.9(19) . . ?
C1_7 N1_7 C3_7 128(2) . . ?
C2_7 N1_7 C3_7 113.1(17) . . ?
O1_7 C1_7 N1_7 133(2) . . ?
O1_7 C1_7 H1_7 113.7 . . ?
N1_7 C1_7 H1_7 113.7 . . ?
N1_7 C2_7 H2A_7 109.5 . . ?
N1_7 C2_7 H2B_7 109.5 . . ?
H2A_7 C2_7 H2B_7 109.5 . . ?
N1_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 . . ?

_refine_diff_density_max         0.853
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.084




loop_
_shelx_include_file_name
_shelx_include_file
_shelx_include_file_checksum
PHE.restraints.dfix
;
REM Generated by grade2 version 1.6.0rc0
REM from mol2_file (with ccdc) upload.mol2
REM using RDKit 2021.03.4

REM bonds:
REM bond O1-C3 source: Mogul_mean_2709_hits
DFIX_PHE 1.259 0.016 O1 C3
REM bond O2-C3 source: Mogul_mean_2667_hits
DFIX_PHE 1.250 0.018 O2 C3
REM bond C3-C4 source: Mogul_mean_1425_hits
DFIX_PHE 1.509 0.011 C3 C4
REM bond C4-C5 source: Mogul_mean_7157_hits
DFIX_PHE 1.392 0.011 C4 C5
REM bond C4-C17 source: Mogul_mean_527_hits
DFIX_PHE 1.373 0.010 C4 C17
REM bond C5-C6 source: Mogul_mean_2613_hits
DFIX_PHE 1.362 0.011 C5 C6
REM bond C6-C7 source: Mogul_mean_3063_hits
DFIX_PHE 1.419 0.011 C6 C7
REM bond C7-C8 source: Mogul_mean_677_hits
DFIX_PHE 1.422 0.012 C7 C8
REM bond C7-C16 source: Mogul_mean_1382_hits
DFIX_PHE 1.419 0.008 C7 C16
REM bond C8-C9 source: Mogul_mean_51_hits
DFIX_PHE 1.361 0.012 C8 C9
REM bond C8-O18 source: Mogul_mean_328_hits
DFIX_PHE 1.377 0.014 C8 O18
REM bond C9-C10 source: Mogul_mean_677_hits
DFIX_PHE 1.422 0.012 C9 C10
REM bond C9-O19 source: Mogul_mean_328_hits
DFIX_PHE 1.377 0.014 C9 O19
REM bond C10-C11 source: Mogul_mean_3063_hits
DFIX_PHE 1.419 0.011 C10 C11
REM bond C10-C15 source: Mogul_mean_1382_hits
DFIX_PHE 1.419 0.008 C10 C15
REM bond C11-C12 source: Mogul_mean_2613_hits
DFIX_PHE 1.362 0.011 C11 C12
REM bond C12-C13 source: Mogul_mean_7157_hits
DFIX_PHE 1.392 0.011 C12 C13
REM bond C13-C14 source: Mogul_mean_527_hits
DFIX_PHE 1.373 0.010 C13 C14
REM bond C13-C22 source: Mogul_mean_1425_hits
DFIX_PHE 1.509 0.011 C13 C22
REM bond C14-C15 source: Mogul_mean_981_hits
DFIX_PHE 1.410 0.012 C14 C15
REM bond C15-C16 source: Mogul_mean_2156_hits
DFIX_PHE 1.446 0.023 C15 C16
REM bond C16-C17 source: Mogul_mean_981_hits
DFIX_PHE 1.410 0.012 C16 C17
REM bond O18-C20 source: Mogul_mean_4698_hits
DFIX_PHE 1.425 0.015 O18 C20
REM bond O19-C21 source: Mogul_mean_4698_hits
DFIX_PHE 1.425 0.015 O19 C21
REM bond C22-O23 source: Mogul_mean_2667_hits
DFIX_PHE 1.250 0.018 C22 O23
REM bond C22-O24 source: Mogul_mean_2709_hits
DFIX_PHE 1.259 0.016 C22 O24

REM angles SHELX uses 1,3 distance restraints for angles,
REM these are derived by trig from the grade angle and two bond lengths:
REM angle O1-C3-O2 ang=124.6,1.8 b12=1.259,0.016 b23=1.250,0.018
REM angle O1-C3-O2 sources: Mogul_mean_2648_hits Mogul_mean_2667_hits
REM  Mogul_mean_2709_hits
DANG_PHE 2.222 0.028 O1 O2
REM angle O1-C3-C4 ang=117.6,1.4 b12=1.259,0.016 b23=1.509,0.011
REM angle O1-C3-C4 sources: Mogul_mean_1410_hits Mogul_mean_1425_hits
REM  Mogul_mean_2709_hits
DANG_PHE 2.370 0.024 O1 C4
REM angle O2-C3-C4 ang=117.9,1.3 b12=1.250,0.018 b23=1.509,0.011
REM angle O2-C3-C4 sources: Mogul_mean_1425_hits Mogul_mean_2667_hits
DANG_PHE 2.368 0.024 O2 C4
REM angle C3-C4-C5 ang=120.7,1.1 b12=1.509,0.011 b23=1.392,0.011
REM angle C3-C4-C5 sources: Mogul_mean_1425_hits Mogul_mean_1827_hits
REM  Mogul_mean_7157_hits
DANG_PHE 2.521 0.019 C3 C5
REM angle C3-C4-C17 ang=120.2,0.9 b12=1.509,0.011 b23=1.373,0.010
REM angle C3-C4-C17 sources: Mogul_mean_1425_hits Mogul_mean_31_hits
REM  Mogul_mean_527_hits
DANG_PHE 2.498 0.017 C3 C17
REM angle C5-C4-C17 ang=119.2,0.8 b12=1.392,0.011 b23=1.373,0.010
REM angle C5-C4-C17 sources: Mogul_mean_464_hits Mogul_mean_527_hits
REM  Mogul_mean_7157_hits
DANG_PHE 2.385 0.016 C5 C17
REM angle C4-C5-C6 ang=120.6,0.6 b12=1.392,0.011 b23=1.362,0.011
REM angle C4-C5-C6 sources: Mogul_mean_2613_hits Mogul_mean_464_hits
REM  Mogul_mean_7157_hits
DANG_PHE 2.393 0.015 C4 C6
REM angle C5-C6-C7 ang=121.2,0.9 b12=1.362,0.011 b23=1.419,0.011
REM angle C5-C6-C7 sources: Mogul_mean_1213_hits Mogul_mean_2613_hits
REM  Mogul_mean_3063_hits
DANG_PHE 2.424 0.017 C5 C7
REM angle C6-C7-C8 ang=122.6,1.6 b12=1.419,0.011 b23=1.422,0.012
REM angle C6-C7-C8 sources: Mogul_mean_3063_hits Mogul_mean_544_hits
REM  Mogul_mean_677_hits
DANG_PHE 2.491 0.024 C6 C8
REM angle C6-C7-C16 ang=119.3,1.0 b12=1.419,0.011 b23=1.419,0.008
REM angle C6-C7-C16 sources: Mogul_mean_1263_hits Mogul_mean_1382_hits
REM  Mogul_mean_3063_hits
DANG_PHE 2.450 0.017 C6 C16
REM angle C8-C7-C16 ang=117.8,1.7 b12=1.422,0.012 b23=1.419,0.008
REM angle C8-C7-C16 sources: Mogul_mean_129_hits Mogul_mean_1382_hits
REM  Mogul_mean_677_hits
DANG_PHE 2.433 0.026 C8 C16
REM angle C7-C8-C9 ang=121.0,0.9 b12=1.422,0.012 b23=1.361,0.012
REM angle C7-C8-C9 sources: Mogul_mean_51_hits Mogul_mean_677_hits
REM  Mogul_mean_86_hits
DANG_PHE 2.423 0.018 C7 C9
REM angle C7-C8-O18 ang=117.6,1.7 b12=1.422,0.012 b23=1.377,0.014
REM angle C7-C8-O18 sources: Mogul_mean_227_hits Mogul_mean_328_hits
REM  Mogul_mean_677_hits
DANG_PHE 2.394 0.027 C7 O18
REM angle C9-C8-O18 ang=121.6,1.5 b12=1.361,0.012 b23=1.377,0.014
REM angle C9-C8-O18 sources: Mogul_mean_328_hits Mogul_mean_47_hits
REM  Mogul_mean_51_hits
DANG_PHE 2.390 0.023 C9 O18
REM angle C8-C9-C10 ang=121.0,0.9 b12=1.361,0.012 b23=1.422,0.012
REM angle C8-C9-C10 sources: Mogul_mean_51_hits Mogul_mean_677_hits
REM  Mogul_mean_86_hits
DANG_PHE 2.423 0.018 C8 C10
REM angle C8-C9-O19 ang=121.6,1.5 b12=1.361,0.012 b23=1.377,0.014
REM angle C8-C9-O19 sources: Mogul_mean_328_hits Mogul_mean_47_hits
REM  Mogul_mean_51_hits
DANG_PHE 2.390 0.023 C8 O19
REM angle C10-C9-O19 ang=117.6,1.7 b12=1.422,0.012 b23=1.377,0.014
REM angle C10-C9-O19 sources: Mogul_mean_227_hits Mogul_mean_328_hits
REM  Mogul_mean_677_hits
DANG_PHE 2.394 0.027 C10 O19
REM angle C9-C10-C11 ang=122.6,1.6 b12=1.422,0.012 b23=1.419,0.011
REM angle C9-C10-C11 sources: Mogul_mean_3063_hits Mogul_mean_544_hits
REM  Mogul_mean_677_hits
DANG_PHE 2.491 0.024 C9 C11
REM angle C9-C10-C15 ang=117.8,1.7 b12=1.422,0.012 b23=1.419,0.008
REM angle C9-C10-C15 sources: Mogul_mean_129_hits Mogul_mean_1382_hits
REM  Mogul_mean_677_hits
DANG_PHE 2.433 0.026 C9 C15
REM angle C11-C10-C15 ang=119.3,1.0 b12=1.419,0.011 b23=1.419,0.008
REM angle C11-C10-C15 sources: Mogul_mean_1263_hits Mogul_mean_1382_hits
REM  Mogul_mean_3063_hits
DANG_PHE 2.450 0.017 C11 C15
REM angle C10-C11-C12 ang=121.2,0.9 b12=1.419,0.011 b23=1.362,0.011
REM angle C10-C11-C12 sources: Mogul_mean_1213_hits Mogul_mean_2613_hits
REM  Mogul_mean_3063_hits
DANG_PHE 2.424 0.017 C10 C12
REM angle C11-C12-C13 ang=120.6,0.6 b12=1.362,0.011 b23=1.392,0.011
REM angle C11-C12-C13 sources: Mogul_mean_2613_hits Mogul_mean_464_hits
REM  Mogul_mean_7157_hits
DANG_PHE 2.393 0.015 C11 C13
REM angle C12-C13-C14 ang=119.2,0.8 b12=1.392,0.011 b23=1.373,0.010
REM angle C12-C13-C14 sources: Mogul_mean_464_hits Mogul_mean_527_hits
REM  Mogul_mean_7157_hits
DANG_PHE 2.385 0.016 C12 C14
REM angle C12-C13-C22 ang=120.7,1.1 b12=1.392,0.011 b23=1.509,0.011
REM angle C12-C13-C22 sources: Mogul_mean_1425_hits Mogul_mean_1827_hits
REM  Mogul_mean_7157_hits
DANG_PHE 2.521 0.019 C12 C22
REM angle C14-C13-C22 ang=120.2,0.9 b12=1.373,0.010 b23=1.509,0.011
REM angle C14-C13-C22 sources: Mogul_mean_1425_hits Mogul_mean_31_hits
REM  Mogul_mean_527_hits
DANG_PHE 2.498 0.017 C14 C22
REM angle C13-C14-C15 ang=122.1,0.5 b12=1.373,0.010 b23=1.410,0.012
REM angle C13-C14-C15 sources: Mogul_mean_18_hits Mogul_mean_527_hits
REM  Mogul_mean_981_hits
DANG_PHE 2.435 0.014 C13 C15
REM angle C10-C15-C14 ang=118.3,0.7 b12=1.419,0.008 b23=1.410,0.012
REM angle C10-C15-C14 sources: Mogul_mean_1382_hits Mogul_mean_180_hits
REM  Mogul_mean_981_hits
DANG_PHE 2.428 0.015 C10 C14
REM angle C10-C15-C16 ang=119.9,0.8 b12=1.419,0.008 b23=1.446,0.023
REM angle C10-C15-C16 sources: Mogul_mean_1153_hits Mogul_mean_1382_hits
REM  Mogul_mean_2156_hits
DANG_PHE 2.480 0.024 C10 C16
REM angle C14-C15-C16 ang=121.7,1.2 b12=1.410,0.012 b23=1.446,0.023
REM angle C14-C15-C16 sources: Mogul_mean_2156_hits Mogul_mean_605_hits
REM  Mogul_mean_981_hits
DANG_PHE 2.495 0.027 C14 C16
REM angle C7-C16-C15 ang=119.9,0.8 b12=1.419,0.008 b23=1.446,0.023
REM angle C7-C16-C15 sources: Mogul_mean_1153_hits Mogul_mean_1382_hits
REM  Mogul_mean_2156_hits
DANG_PHE 2.480 0.024 C7 C15
REM angle C7-C16-C17 ang=118.3,0.7 b12=1.419,0.008 b23=1.410,0.012
REM angle C7-C16-C17 sources: Mogul_mean_1382_hits Mogul_mean_180_hits
REM  Mogul_mean_981_hits
DANG_PHE 2.428 0.015 C7 C17
REM angle C15-C16-C17 ang=121.7,1.2 b12=1.446,0.023 b23=1.410,0.012
REM angle C15-C16-C17 sources: Mogul_mean_2156_hits Mogul_mean_605_hits
REM  Mogul_mean_981_hits
DANG_PHE 2.495 0.027 C15 C17
REM angle C4-C17-C16 ang=122.1,0.5 b12=1.373,0.010 b23=1.410,0.012
REM angle C4-C17-C16 sources: Mogul_mean_18_hits Mogul_mean_527_hits
REM  Mogul_mean_981_hits
DANG_PHE 2.435 0.014 C4 C16
REM angle C8-O18-C20 ang=114.8,2.5 b12=1.377,0.014 b23=1.425,0.015
REM angle C8-O18-C20 sources: Mogul_mean_328_hits Mogul_mean_4698_hits
DANG_PHE 2.361 0.037 C8 C20
REM angle C9-O19-C21 ang=114.8,2.5 b12=1.377,0.014 b23=1.425,0.015
REM angle C9-O19-C21 sources: Mogul_mean_328_hits Mogul_mean_4698_hits
DANG_PHE 2.361 0.037 C9 C21
REM angle C13-C22-O23 ang=117.9,1.3 b12=1.509,0.011 b23=1.250,0.018
REM angle C13-C22-O23 sources: Mogul_mean_1425_hits Mogul_mean_2667_hits
DANG_PHE 2.368 0.024 C13 O23
REM angle C13-C22-O24 ang=117.6,1.4 b12=1.509,0.011 b23=1.259,0.016
REM angle C13-C22-O24 sources: Mogul_mean_1410_hits Mogul_mean_1425_hits
REM  Mogul_mean_2709_hits
DANG_PHE 2.370 0.024 C13 O24
REM angle O23-C22-O24 ang=124.6,1.8 b12=1.250,0.018 b23=1.259,0.016
REM angle O23-C22-O24 sources: Mogul_mean_2648_hits Mogul_mean_2667_hits
REM  Mogul_mean_2709_hits
DANG_PHE 2.222 0.028 O23 O24

REM planes:
REM plane atom-C3, source: Mogul_sum_angles_360
FLAT_PHE O1 C3 O2 C4
REM plane atom-C4, source: Mogul_sum_angles_360
FLAT_PHE C3 C4 C5 C17
REM plane atom-C7, source: Mogul_sum_angles_360
FLAT_PHE C6 C7 C8 C16
REM plane atom-C8, source: Mogul_sum_angles_360
FLAT_PHE C7 C8 C9 O18
REM plane atom-C9, source: Mogul_sum_angles_360
FLAT_PHE C8 C9 C10 O19
REM plane atom-C10, source: Mogul_sum_angles_360
FLAT_PHE C9 C10 C11 C15
REM plane atom-C13, source: Mogul_sum_angles_360
FLAT_PHE C12 C13 C14 C22
REM plane atom-C15, source: Mogul_sum_angles_360
FLAT_PHE C10 C15 C14 C16
REM plane atom-C16, source: Mogul_sum_angles_360
FLAT_PHE C7 C16 C15 C17
REM plane atom-C22, source: Mogul_sum_angles_360
FLAT_PHE C13 C22 O23 O24
REM plane ring6A, source: Mogul+_ring_tors_rmsd_1.3_148_hits
FLAT_PHE C4 C17 C16 C7 C6 C5
REM plane ring6B, source: Mogul+_ring_tors_rmsd_1.2_318_hits
FLAT_PHE C8 C9 C10 C15 C16 C7
REM plane ring6C, source: Mogul+_ring_tors_rmsd_1.3_148_hits
FLAT_PHE C11 C12 C13 C14 C15 C10
REM plane 2fold-17, source:
REM  Mogul_plane_rms_out_of_plane_torsion13.6_degs_2173_hits
FLAT_PHE O1 C3 C4 C5
REM plane 2fold-20, source:
REM  Mogul_plane_rms_out_of_plane_torsion13.8_degs_2205_hits
FLAT_PHE C12 C13 C22 O23
;
86871
GRAde-DMF.dfix
;
REM Produced by Grade Web Server http://grade.globalphasing.org
REM --------- service provided by Global Phasing Ltd. ---------
REM
REM GEN: Generated by GRADE 1.2.13 (August 12 2017)
REM GEN: from mol2 file
REM GEN: using MOGUL 1.7.4(168223), CSD as539be, with quantum mechanics RM1
REM Compound InChI ZMXDDKWLCZADIW-UHFFFAOYSA-N
REM Compound full name qwew
REM
REM Number of restraints found:
REM Bond lengths
REM     lengths/sigmas set by mogul                 3
REM     bonds to hydrogen set to neutron values     7
REM     bonds lengths set by partial QM             1
REM Bond Angles
REM     angles/sigmas set by mogul                  1
REM     non-H angles set by partial QM              3
REM     H bond angles set by partial QM            14
REM Trigonal planes (atoms bonded to 3 others that are held flat)
REM     trigonal atoms from 3 mogul bond angles     0
REM     atoms NOT trigonal from 3 mogul angles      0
REM     trigonal atoms from partial QM              2
REM     atoms not trigonal from partial QM          0
REM Torsions and 1-4 planes
REM     bonds where mogul states cis/trans          0
REM     bonds mogul indicates flat                  0
REM     bonds mogul indicates 3-fold staggered      0
REM     bonds mogul indicates not flat              0
REM     in flat 5/6 membered rings after PQM        0
REM     other flat bonds after partial QM           1
REM     sp3-sp3 set 3-fold staggered by QM          0
REM     All other torsions (unrestrained)           2
REM Total charge set to 0
REM Bonds defined by QM have a sigma set to 0.030 Angs
REM Angles defined by QM have a sigma set to 3.0 degrees

REM grade-cif2shelx output
REM Version: 0.0.5 <Dec 20 2013>
REM grade-cif2shelx extracts restraints from a grade CIF file
REM and translates them into SHELX syntax.
REM authors Oliver Smart and Julian Holstein.

REM bonds:
DFIX_DMF 1.454 0.025 C2 N1
DFIX_DMF 1.454 0.025 C3 N1
DFIX_DMF 1.400 0.030 C1 N1
DFIX_DMF 1.211 0.027 C1 O1

REM angles SHELX uses 1,3 distance restraints for angles,
REM these are derived by trig from the grade angle and two bond lengths:
REM C2 N1 C3 ang=116.3,2.2 b12=1.454,0.025 b23=1.454,0.025
DANG_DMF 2.470 0.042 C2 C3
REM C1 N1 C2 ang=120.5,3.0 b12=1.400,0.030 b23=1.454,0.025
DANG_DMF 2.478 0.050 C1 C2
REM C1 N1 C3 ang=121.0,3.0 b12=1.400,0.030 b23=1.454,0.025
DANG_DMF 2.484 0.050 C1 C3
REM N1 C1 O1 ang=120.9,3.0 b12=1.400,0.030 b23=1.211,0.027
DANG_DMF 2.273 0.049 N1 O1

REM planes:
REM plane qm-N1
FLAT_DMF N1 C2 C3 C1
REM plane qmf-01
FLAT_DMF C2 N1 C1 O1
;
10875

# start Validation Reply Form
_vrf_THETM01_1Rh                 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The poor scattering power of the crystals does not allow for higher order data to be collected, despite using a highly brilliant synchrotron source.
;
_vrf_PLAT029_1Rh                 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.839 Why?  
RESPONSE: The crystals were measured at the MX2 beamline of the Australian synchrotron. Collection of data is possbile by rotation of the crystals around one axis only.
;
_vrf_PLAT242_1Rh                 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of      O18_2 Check 
RESPONSE: The element type has been checked and assigned correctly. The large solvent content of the crystals as well as flexibility of the modelled structure do not allow fo better agreement between the model and observations.
;
# end Validation Reply Form


####################################################################### 
# 
# 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_1Cu
_database_code_depnum_ccdc_archive 'CCDC 2372768'
loop_
_audit_author_name
_audit_author_address
'Witold Bloch'
;Flinders University
Australia
;
_audit_update_record             
;
2024-09-23 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C165 H145 Cu8 N7 O55, (C3 H7 N O)10, (O1 H2)4'
_chemical_formula_sum            'C195 H223 Cu8 N17 O69'
_chemical_formula_weight         4417.21

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

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

_cell_length_a                   19.340(4)
_cell_length_b                   29.811(6)
_cell_length_c                   19.575(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.53(3)
_cell_angle_gamma                90
_cell_volume                     10348(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    31322
_cell_measurement_theta_min      0.67
_cell_measurement_theta_max      29.82

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             4592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.897
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            174128
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.135
_diffrn_reflns_theta_max         27.129
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23197
_reflns_number_gt                18976
_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       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'CIFTAB (Sheldrick, 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)+(0.1760P)²+7.0336P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         23197
_refine_ls_number_parameters     1239
_refine_ls_number_restraints     1045
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0871
_refine_ls_wR_factor_ref         0.2854
_refine_ls_wR_factor_gt          0.2733
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.51320(4) 0.250000 0.94386(3) 0.0660(2) Uani 1 2 d S TU P . .
Cu2 Cu 0.55849(4) 0.250000 0.83343(3) 0.05622(18) Uani 1 2 d DS TU P E .
Cu3 Cu 0.41977(4) 0.250000 0.41643(4) 0.06041(19) Uani 1 2 d S TU P . .
Cu4 Cu 0.29135(4) 0.250000 0.29794(4) 0.0657(2) Uani 1 2 d DS TU P D .
Cu5 Cu 0.78312(3) 0.37651(2) 0.64209(4) 0.07448(19) Uani 1 1 d . U . . .
Cu6 Cu 0.87017(3) 0.44511(2) 0.64605(4) 0.07329(19) Uani 1 1 d . U . . .
O1_1 O 0.7809(2) 0.47095(11) 0.5689(3) 0.1015(12) Uani 1 1 d . U . . .
C1_1 C 0.7216(3) 0.44825(16) 0.5374(4) 0.0856(14) Uani 1 1 d . U . . .
O2_1 O 0.70843(19) 0.41067(11) 0.5599(2) 0.0838(9) Uani 1 1 d . U . . .
C2_1 C 0.6651(3) 0.46576(16) 0.4673(4) 0.0912(15) Uani 1 1 d . U . . .
O3_1 O 0.3369(2) 0.29635(13) 0.26001(19) 0.0897(10) Uani 1 1 d . U . . .
C3_1 C 0.6727(3) 0.50933(18) 0.4448(5) 0.1030(19) Uani 1 1 d . U . . .
H3_1 H 0.710383 0.528065 0.476334 0.124 Uiso 1 1 calc R U . . .
O4_1 O 0.44506(18) 0.29849(10) 0.36226(17) 0.0707(7) Uani 1 1 d . U . . .
C4_1 C 0.6241(4) 0.5244(2) 0.3759(5) 0.116(2) Uani 1 1 d . U . . .
H4_1 H 0.629207 0.553482 0.361316 0.139 Uiso 1 1 calc R U . . .
C5_1 C 0.5666(4) 0.4965(2) 0.3268(4) 0.1027(18) Uani 1 1 d . U . . .
C6_1 C 0.5564(3) 0.45306(18) 0.3507(4) 0.0900(15) Uani 1 1 d . U . . .
C7_1 C 0.6059(3) 0.43918(16) 0.4212(3) 0.0820(13) Uani 1 1 d . U . . .
H7_1 H 0.599006 0.411061 0.438131 0.098 Uiso 1 1 calc R U . . .
C8_1 C 0.5190(6) 0.5104(3) 0.2524(6) 0.146(3) Uani 1 1 d D U . . .
C9_1 C 0.4640(6) 0.4835(3) 0.2055(4) 0.155(4) Uani 1 1 d D U . . .
C10_1 C 0.4511(6) 0.4398(3) 0.2285(4) 0.130(3) Uani 1 1 d . U . . .
C11_1 C 0.4945(4) 0.4253(2) 0.3002(3) 0.0949(16) Uani 1 1 d . U . . .
C12_1 C 0.4785(3) 0.38298(17) 0.3213(3) 0.0817(12) Uani 1 1 d . U . . .
H12_1 H 0.509063 0.371662 0.367958 0.098 Uiso 1 1 calc R U . . .
C13_1 C 0.4186(4) 0.3577(2) 0.2747(3) 0.0947(16) Uani 1 1 d . U . . .
C14_1 C 0.3728(6) 0.3739(3) 0.2049(4) 0.145(4) Uani 1 1 d . U . . .
H14_1 H 0.331090 0.357511 0.174134 0.174 Uiso 1 1 calc R U . . .
C15_1 C 0.3889(7) 0.4137(3) 0.1816(4) 0.171(5) Uani 1 1 d . U . . .
H15_1 H 0.358803 0.424190 0.134231 0.206 Uiso 1 1 calc R U . . .
C16_1 C 0.3988(3) 0.31445(17) 0.3012(3) 0.0756(11) Uani 1 1 d . U . . .
O5_1^a O 0.5361(12) 0.5511(4) 0.2258(12) 0.140(5) Uani 0.541(10) 1 d D U P A 1
O6_1^a O 0.4412(5) 0.4893(3) 0.1340(4) 0.095(3) Uani 0.541(10) 1 d D U P A 1
C17_1^a C 0.3755(10) 0.5164(7) 0.1188(9) 0.120(6) Uani 0.541(10) 1 d D U P A 1
H17A_1^a H 0.341074 0.512266 0.067863 0.180 Uiso 0.541(10) 1 calc R U P A 1
H17B_1^a H 0.390008 0.547395 0.126997 0.180 Uiso 0.541(10) 1 calc R U P A 1
H17C_1^a H 0.351529 0.507740 0.151212 0.180 Uiso 0.541(10) 1 calc R U P A 1
C18_1^a C 0.5990(12) 0.5466(6) 0.2007(12) 0.175(9) Uani 0.541(10) 1 d D U P A 1
H18A_1^a H 0.582985 0.528332 0.156688 0.262 Uiso 0.541(10) 1 calc R U P A 1
H18B_1^a H 0.641491 0.532747 0.239428 0.262 Uiso 0.541(10) 1 calc R U P A 1
H18C_1^a H 0.613212 0.575731 0.189902 0.262 Uiso 0.541(10) 1 calc R U P A 1
O5_1^b O 0.5184(12) 0.5577(5) 0.2446(13) 0.147(7) Uani 0.459(10) 1 d D U P A 2
O6_1^b O 0.3940(8) 0.5075(5) 0.1424(8) 0.125(5) Uani 0.459(10) 1 d D U P A 2
C17_1^b C 0.4098(16) 0.5144(9) 0.0774(12) 0.178(10) Uani 0.459(10) 1 d D U P A
2
H17D_1^b H 0.413025 0.485847 0.056100 0.266 Uiso 0.459(10) 1 calc R U P A 2
H17E_1^b H 0.456804 0.530016 0.091150 0.266 Uiso 0.459(10) 1 calc R U P A 2
H17F_1^b H 0.370090 0.531789 0.041573 0.266 Uiso 0.459(10) 1 calc R U P A 2
C18_1^b C 0.4606(10) 0.5923(6) 0.2241(16) 0.201(14) Uani 0.459(10) 1 d D U P A
2
H18D_1^b H 0.432127 0.591861 0.171205 0.301 Uiso 0.459(10) 1 calc R U P A 2
H18E_1^b H 0.484030 0.621150 0.238725 0.301 Uiso 0.459(10) 1 calc R U P A 2
H18F_1^b H 0.427536 0.586812 0.249001 0.301 Uiso 0.459(10) 1 calc R U P A 2
O1_2 O 0.3714(2) 0.20482(11) 0.45584(19) 0.0809(9) Uani 1 1 d . U . . .
C1_2 C 0.3038(5) 0.1928(3) 0.4186(3) 0.1227(13) Uani 1 1 d . U . . .
O2_2 O 0.2640(3) 0.20438(18) 0.3536(2) 0.1227(13) Uani 1 1 d . U . . .
C2_2 C 0.2705(4) 0.1617(3) 0.4569(3) 0.1227(13) Uani 1 1 d . U . . .
O3_2 O 0.47905(17) 0.20521(11) 0.79066(18) 0.0715(7) Uani 1 1 d . U . . .
C3_2 C 0.2963(3) 0.16207(14) 0.5332(2) 0.0703(11) Uani 1 1 d . U . . .
H3_2 H 0.337629 0.179802 0.560742 0.084 Uiso 1 1 calc R U . . .
O4_2 O 0.4417(2) 0.20432(18) 0.88408(17) 0.1149(17) Uani 1 1 d . U . . .
C4_2 C 0.2614(2) 0.13611(12) 0.5705(2) 0.0603(8) Uani 1 1 d . U . . .
O5_2 O 0.1472(2) 0.06035(14) 0.67319(18) 0.0903(11) Uani 1 1 d . U . . .
C5_2 C 0.1990(3) 0.10880(13) 0.5272(2) 0.0660(10) Uani 1 1 d . U . . .
O6_2 O 0.09986(17) 0.05786(9) 0.51833(17) 0.0671(7) Uani 1 1 d . U . . .
C6_2 C 0.1748(4) 0.1081(2) 0.4498(3) 0.104(2) Uani 1 1 d . U . . .
H6_2 H 0.134882 0.089566 0.421670 0.124 Uiso 1 1 calc R U . . .
C7_2 C 0.2088(5) 0.1342(3) 0.4145(3) 0.139(3) Uani 1 1 d . U . . .
H7_2 H 0.191304 0.133747 0.362800 0.166 Uiso 1 1 calc R U . . .
C8_2 C 0.1610(2) 0.08287(12) 0.5633(2) 0.0603(8) Uani 1 1 d . U . . .
C9_2 C 0.1828(3) 0.08517(15) 0.6382(2) 0.0694(10) Uani 1 1 d . U . . .
C10_2 C 0.2450(3) 0.11241(18) 0.6831(2) 0.0776(12) Uani 1 1 d . U . . .
C11_2 C 0.2865(2) 0.13749(13) 0.6510(2) 0.0589(8) Uani 1 1 d . U . . .
C12_2 C 0.3491(2) 0.16221(13) 0.6974(2) 0.0613(8) Uani 1 1 d . U . . .
H12_2 H 0.378042 0.177267 0.676482 0.074 Uiso 1 1 calc R U . . .
C13_2 C 0.3692(3) 0.16495(19) 0.7731(3) 0.0852(15) Uani 1 1 d . U . . .
C14_2 C 0.3266(5) 0.1423(3) 0.8050(3) 0.157(4) Uani 1 1 d . U . . .
H14_2 H 0.338515 0.144882 0.855769 0.188 Uiso 1 1 calc R U . . .
C15_2 C 0.2671(5) 0.1162(3) 0.7615(3) 0.146(4) Uani 1 1 d . U . . .
H15_2 H 0.240197 0.100419 0.783898 0.175 Uiso 1 1 calc R U . . .
C16_2 C 0.4355(3) 0.19334(17) 0.8198(2) 0.0760(12) Uani 1 1 d . U . . .
C17_2 C 0.0748(4) 0.0772(2) 0.6632(4) 0.1010(19) Uani 1 1 d . U . . .
H17A_2 H 0.040343 0.072970 0.612279 0.152 Uiso 1 1 calc R U . . .
H17B_2 H 0.078578 0.108550 0.675090 0.152 Uiso 1 1 calc R U . . .
H17C_2 H 0.056602 0.061295 0.695378 0.152 Uiso 1 1 calc R U . . .
C18_2 C 0.1102(3) 0.01041(14) 0.5271(3) 0.0820(13) Uani 1 1 d . U . . .
H18A_2 H 0.064713 -0.004526 0.495328 0.123 Uiso 1 1 calc R U . . .
H18B_2 H 0.121905 0.002439 0.578029 0.123 Uiso 1 1 calc R U . . .
H18C_2 H 0.150867 0.001442 0.513801 0.123 Uiso 1 1 calc R U . . .
O1_3 O 0.8420(3) 0.46667(13) 0.7249(3) 0.1135(16) Uani 1 1 d . U . . .
C1_3 C 0.8031(3) 0.44375(16) 0.7519(4) 0.0881(15) Uani 1 1 d . U . . .
O2_3 O 0.7642(2) 0.40991(11) 0.7198(2) 0.0789(8) Uani 1 1 d . U . . .
C2_3 C 0.8068(3) 0.45775(17) 0.8256(4) 0.0881(15) Uani 1 1 d . U . . .
O3_3 O 0.62831(18) 0.29704(11) 0.89101(17) 0.0743(8) Uani 1 1 d . U . . .
C3_3 C 0.8486(4) 0.4959(2) 0.8609(4) 0.107(2) Uani 1 1 d . U . . .
H3_3 H 0.869364 0.514178 0.835549 0.128 Uiso 1 1 calc R U . . .
O4_3 O 0.59054(19) 0.29596(11) 0.98511(16) 0.0744(8) Uani 1 1 d . U . . .
C4_3 C 0.8587(4) 0.5062(2) 0.9326(4) 0.108(2) Uani 1 1 d . U . . .
H4_3 H 0.885512 0.531848 0.954909 0.130 Uiso 1 1 calc R U . . .
O5_3 O 0.8240(2) 0.47388(15) 1.1575(2) 0.1033(12) Uani 1 1 d . U . . .
C5_3 C 0.8298(3) 0.47898(19) 0.9725(4) 0.0912(15) Uani 1 1 d . U . . .
O6_3 O 0.8870(3) 0.52596(14) 1.0792(3) 0.1124(14) Uani 1 1 d . U . . .
C6_3 C 0.7851(3) 0.44129(17) 0.9363(3) 0.0826(13) Uani 1 1 d . U . . .
C7_3 C 0.7753(3) 0.43117(16) 0.8629(3) 0.0800(12) Uani 1 1 d . U . . .
H7_3 H 0.747218 0.406154 0.839260 0.096 Uiso 1 1 calc R U . . .
C8_3 C 0.8432(3) 0.48928(19) 1.0473(4) 0.0956(16) Uani 1 1 d . U . . .
C9_3 C 0.8118(3) 0.4641(2) 1.0860(4) 0.0917(15) Uani 1 1 d . U . . .
C10_3 C 0.7655(3) 0.42506(19) 1.0521(3) 0.0862(14) Uani 1 1 d . U . . .
C11_3 C 0.7536(3) 0.41365(18) 0.9777(3) 0.0809(12) Uani 1 1 d . U . . .
C12_3 C 0.7099(3) 0.37499(16) 0.9474(3) 0.0734(11) Uani 1 1 d . U . . .
H12_3 H 0.702279 0.365853 0.899475 0.088 Uiso 1 1 calc R U . . .
C13_3 C 0.6784(3) 0.35073(18) 0.9869(3) 0.0763(11) Uani 1 1 d . U . . .
C14_3 C 0.6923(3) 0.3633(2) 1.0608(3) 0.0906(15) Uani 1 1 d . U . . .
H14_3 H 0.672097 0.346400 1.088271 0.109 Uiso 1 1 calc R U . . .
C15_3 C 0.7347(3) 0.3995(2) 1.0916(3) 0.0946(16) Uani 1 1 d . U . . .
H15_3 H 0.743380 0.407471 1.140277 0.114 Uiso 1 1 calc R U . . .
C16_3 C 0.6290(3) 0.31147(16) 0.9523(2) 0.0695(10) Uani 1 1 d . U . . .
C17_3 C 0.7819(6) 0.5120(3) 1.1637(5) 0.138(3) Uani 1 1 d . U . . .
H17A_3 H 0.788721 0.536294 1.134784 0.207 Uiso 1 1 calc R U . . .
H17B_3 H 0.799451 0.520920 1.214983 0.207 Uiso 1 1 calc R U . . .
H17C_3 H 0.729411 0.504366 1.145492 0.207 Uiso 1 1 calc R U . . .
C18_3 C 0.9638(5) 0.5141(3) 1.1249(6) 0.154(4) Uani 1 1 d . U . . .
H18A_3 H 0.968032 0.482089 1.129923 0.231 Uiso 1 1 calc R U . . .
H18B_3 H 0.978172 0.527501 1.173246 0.231 Uiso 1 1 calc R U . . .
H18C_3 H 0.996282 0.524851 1.102105 0.231 Uiso 1 1 calc R U . . .
C18_4^b C 1.3163(6) 0.2868(4) 0.9237(7) 0.094(4) Uani 0.511(13) 1 d . U P B -2
H18D_4^b H 1.362585 0.303152 0.947000 0.142 Uiso 0.511(13) 1 calc R U P B -2
H18E_4^b H 1.326750 0.255246 0.926756 0.142 Uiso 0.511(13) 1 calc R U P B -2
H18F_4^b H 1.292091 0.295526 0.872280 0.142 Uiso 0.511(13) 1 calc R U P B -2
C18_4^a C 1.3067(15) 0.2996(6) 1.0348(9) 0.189(12) Uani 0.489(13) 1 d . U P B
-1
H18A_4^a H 1.347601 0.320080 1.043347 0.283 Uiso 0.489(13) 1 calc R U P B -1
H18B_4^a H 1.276550 0.310014 1.060449 0.283 Uiso 0.489(13) 1 calc R U P B -1
H18C_4^a H 1.326499 0.270417 1.053133 0.283 Uiso 0.489(13) 1 calc R U P B -1
O1_4 O 0.9472(2) 0.40924(10) 0.72193(18) 0.0823(9) Uani 1 1 d . U . . .
C1_4 C 0.9375(3) 0.37039(13) 0.7422(3) 0.0714(11) Uani 1 1 d . U . . .
O2_4 O 0.8740(2) 0.35130(10) 0.7217(2) 0.0883(10) Uani 1 1 d . U . . .
C2_4 C 1.0050(3) 0.34520(15) 0.7924(2) 0.0725(11) Uani 1 1 d . U . . .
C3_4 C 1.0025(3) 0.29949(14) 0.7966(2) 0.0668(9) Uani 1 1 d . U . . .
H3_4 H 0.957077 0.284746 0.770858 0.080 Uiso 1 1 calc R U . . .
C4_4 C 1.0665(3) 0.27431(16) 0.8388(2) 0.0710(10) Uani 1 1 d . U . . .
C5_4 C 1.1343(3) 0.2975(2) 0.8810(3) 0.0866(15) Uani 1 1 d . U . . .
C6_4 C 1.1366(4) 0.3437(3) 0.8782(3) 0.0988(19) Uani 1 1 d . U . . .
H6_4 H 1.180933 0.358771 0.906735 0.119 Uiso 1 1 calc R U . . .
C7_4 C 1.0748(4) 0.3676(2) 0.8342(3) 0.0912(16) Uani 1 1 d . U . . .
H7_4 H 1.077871 0.398643 0.831331 0.109 Uiso 1 1 calc R U . . .
C8_4 C 1.2004(3) 0.2721(3) 0.9250(3) 0.108(2) Uani 1 1 d . U . . .
O9_4 O 1.2648(3) 0.2972(3) 0.9629(2) 0.144(2) Uani 1 1 d . U . . .
C17_5^b C 1.0004(19) 0.2898(6) 0.2652(8) 0.261(15) Uani 0.556(15) 1 d D U P C
-2
H17D_5^b H 0.969997 0.315291 0.241207 0.391 Uiso 0.556(15) 1 calc R U P C -2
H17E_5^b H 0.969489 0.263410 0.254073 0.391 Uiso 0.556(15) 1 calc R U P C -2
H17F_5^b H 1.039668 0.286088 0.247409 0.391 Uiso 0.556(15) 1 calc R U P C -2
C17_5^a C 1.1182(9) 0.2805(6) 0.3800(15) 0.186(11) Uani 0.444(15) 1 d D U P C
-1
H17A_5^a H 1.120416 0.250923 0.361706 0.280 Uiso 0.444(15) 1 calc R U P C -1
H17B_5^a H 1.137190 0.279886 0.433417 0.280 Uiso 0.444(15) 1 calc R U P C -1
H17C_5^a H 1.148350 0.300549 0.364872 0.280 Uiso 0.444(15) 1 calc R U P C -1
O1_5 O 0.8220(2) 0.35121(10) 0.5710(2) 0.0851(10) Uani 1 1 d . U . . .
C1_5 C 0.8686(3) 0.37099(13) 0.5529(2) 0.0668(9) Uani 1 1 d . U . . .
O2_5 O 0.88963(19) 0.41105(9) 0.56919(17) 0.0698(7) Uani 1 1 d . U . . .
C2_5 C 0.9027(3) 0.34574(14) 0.5082(2) 0.0663(9) Uani 1 1 d . U . . .
O3_5 O 1.0347(3) 0.29719(16) 0.3475(3) 0.1199(16) Uani 1 1 d D U . . .
C3_5 C 0.8974(2) 0.29969(13) 0.5040(2) 0.0625(9) Uani 1 1 d . U . . .
H3_5 H 0.870357 0.285078 0.527365 0.075 Uiso 1 1 calc R U . . .
C4_5 C 0.9310(2) 0.27418(13) 0.4659(2) 0.0614(8) Uani 1 1 d . U . . .
C5_5 C 0.9695(3) 0.29736(16) 0.4279(2) 0.0713(10) Uani 1 1 d . U . . .
C6_5 C 0.9754(4) 0.34447(18) 0.4338(3) 0.0876(15) Uani 1 1 d . U . . .
H6_5 H 1.001309 0.359827 0.410016 0.105 Uiso 1 1 calc R U . . .
C7_5 C 0.9437(3) 0.36786(16) 0.4738(3) 0.0801(13) Uani 1 1 d . U . . .
H7_5 H 0.949458 0.398842 0.478106 0.096 Uiso 1 1 calc R U . . .
C8_5 C 1.0028(3) 0.27272(17) 0.3865(3) 0.0789(12) Uani 1 1 d . U . . .
O1_6 O 0.94324(18) 0.50079(10) 0.65717(19) 0.0731(8) Uani 1 1 d D U . . .
N1_6 N 1.0044(4) 0.56271(17) 0.7091(3) 0.124(2) Uani 1 1 d D U . . .
C1_6 C 0.9456(4) 0.53310(15) 0.6930(3) 0.0874(15) Uani 1 1 d D U . . .
H1_6 H 0.907890 0.538433 0.710123 0.105 Uiso 1 1 calc R U . . .
C2_6 C 1.0630(5) 0.5536(3) 0.6772(5) 0.147(3) Uani 1 1 d D U . . .
H2A_6 H 1.052658 0.525205 0.651891 0.220 Uiso 1 1 calc R U . . .
H2B_6 H 1.112304 0.552881 0.716865 0.220 Uiso 1 1 calc R U . . .
H2C_6 H 1.061022 0.576902 0.642624 0.220 Uiso 1 1 calc R U . . .
C3_6 C 1.0156(9) 0.5986(3) 0.7562(5) 0.209(7) Uani 1 1 d D U . . .
H3A_6 H 1.059753 0.614703 0.759486 0.313 Uiso 1 1 calc R U . . .
H3B_6 H 0.972571 0.618059 0.737375 0.313 Uiso 1 1 calc R U . . .
H3C_6 H 1.022333 0.588005 0.804823 0.313 Uiso 1 1 calc R U . . .
O1_8^a O 0.1881(4) 0.2284(3) 0.2063(4) 0.097(2) Uani 0.5 1 d D U P D -1
N1_8^a N 0.1478(6) 0.1651(4) 0.1244(6) 0.126(4) Uani 0.5 1 d D U P D -1
C1_8^a C 0.1901(8) 0.1866(5) 0.1911(6) 0.110(4) Uani 0.5 1 d D U P D -1
H1_8^a H 0.223492 0.168769 0.228824 0.132 Uiso 0.5 1 calc R U P D -1
C2_8^a C 0.0949(12) 0.1981(7) 0.0675(9) 0.210(12) Uani 0.5 1 d D U P D -1
H2A_8^a H 0.104088 0.227911 0.087831 0.315 Uiso 0.5 1 calc R U P D -1
H2B_8^a H 0.104016 0.197220 0.022771 0.315 Uiso 0.5 1 calc R U P D -1
H2C_8^a H 0.043513 0.189943 0.056240 0.315 Uiso 0.5 1 calc R U P D -1
C3_8^a C 0.1481(13) 0.1205(5) 0.1117(15) 0.28(2) Uani 0.5 1 d D U P D -1
H3A_8^a H 0.114169 0.114122 0.061396 0.418 Uiso 0.5 1 calc R U P D -1
H3B_8^a H 0.198157 0.111278 0.119154 0.418 Uiso 0.5 1 calc R U P D -1
H3C_8^a H 0.132256 0.104598 0.145568 0.418 Uiso 0.5 1 calc R U P D -1
O1_9^a O 0.4850(3) 0.2435(13) 1.0392(3) 0.084(6) Uani 0.5 1 d D U P E -1
N1_9^a N 0.5072(5) 0.2487(9) 1.1602(4) 0.124(4) Uani 0.5 1 d D U P E -1
C1_9^a C 0.5222(6) 0.2567(10) 1.1002(5) 0.100(6) Uani 0.5 1 d D U P E -1
H1_9^a H 0.564681 0.273751 1.106751 0.120 Uiso 0.5 1 calc R U P E -1
C2_9^a C 0.4429(11) 0.2251(8) 1.1559(10) 0.200(12) Uani 0.5 1 d D U P E -1
H2A_9^a H 0.442436 0.222958 1.204596 0.300 Uiso 0.5 1 calc R U P E -1
H2B_9^a H 0.398547 0.240602 1.123167 0.300 Uiso 0.5 1 calc R U P E -1
H2C_9^a H 0.443787 0.195505 1.136833 0.300 Uiso 0.5 1 calc R U P E -1
C3_9^a C 0.5595(13) 0.2643(12) 1.2330(7) 0.230(18) Uani 0.5 1 d D U P E -1
H3A_9^a H 0.540938 0.256045 1.269995 0.346 Uiso 0.5 1 calc R U P E -1
H3B_9^a H 0.607996 0.250756 1.244879 0.346 Uiso 0.5 1 calc R U P E -1
H3C_9^a H 0.564161 0.296325 1.232164 0.346 Uiso 0.5 1 calc R U P E -1
O1_12^a O 0.5876(4) 0.2656(2) 0.7391(3) 0.0811(19) Uani 0.5 1 d D U P E -1
N1_12^a N 0.5522(6) 0.3330(3) 0.6742(5) 0.091(3) Uani 0.5 1 d D U P E -1
C1_12^a C 0.5565(7) 0.2883(3) 0.6791(6) 0.090(3) Uani 0.5 1 d D U P E -1
H1_12^a H 0.534896 0.272223 0.634867 0.108 Uiso 0.5 1 calc R U P E -1
C2_12^a C 0.5816(9) 0.3619(4) 0.7372(6) 0.109(4) Uani 0.5 1 d D U P E -1
H2A_12^a H 0.572433 0.392554 0.721068 0.164 Uiso 0.5 1 calc R U P E -1
H2B_12^a H 0.557419 0.355566 0.770425 0.164 Uiso 0.5 1 calc R U P E -1
H2C_12^a H 0.634937 0.357044 0.762556 0.164 Uiso 0.5 1 calc R U P E -1
C3_12^a C 0.5197(11) 0.3540(6) 0.5997(7) 0.125(5) Uani 0.5 1 d D U P E -1
H3A_12^a H 0.506258 0.331097 0.562184 0.187 Uiso 0.5 1 calc R U P E -1
H3B_12^a H 0.556250 0.373743 0.593946 0.187 Uiso 0.5 1 calc R U P E -1
H3C_12^a H 0.475589 0.370819 0.594614 0.187 Uiso 0.5 1 calc R U P E -1
O1_13^b O 0.7122(4) 0.3213(2) 0.6432(4) 0.085(2) Uani 0.5 1 d D U P F -2
N1_13^b N 0.5739(8) 0.3414(4) 0.6167(8) 0.129(4) Uani 0.5 1 d D U P F -2
C1_13^b C 0.6515(10) 0.3254(5) 0.6427(11) 0.221(12) Uani 0.5 1 d D U P F -2
H1_13^b H 0.655325 0.308142 0.683638 0.265 Uiso 0.5 1 calc R U P F -2
C2_13^b C 0.5542(14) 0.3721(7) 0.5540(14) 0.193(10) Uani 0.5 1 d D U P F -2
H2A_13^b H 0.520882 0.357296 0.509421 0.290 Uiso 0.5 1 calc R U P F -2
H2B_13^b H 0.599115 0.381231 0.548205 0.290 Uiso 0.5 1 calc R U P F -2
H2C_13^b H 0.529472 0.397967 0.562977 0.290 Uiso 0.5 1 calc R U P F -2
C3_13^b C 0.5078(10) 0.3285(6) 0.6298(12) 0.128(5) Uani 0.5 1 d D U P F -2
H3A_13^b H 0.500888 0.296611 0.624128 0.192 Uiso 0.5 1 calc R U P F -2
H3B_13^b H 0.464155 0.343389 0.594422 0.192 Uiso 0.5 1 calc R U P F -2
H3C_13^b H 0.514582 0.336965 0.679360 0.192 Uiso 0.5 1 calc R U P F -2
O1_14^c O 0.5313(3) 0.2484(6) 0.5048(4) 0.104(3) Uani 0.5 1 d D U P G -3
N1_14^c N 0.6378(6) 0.2598(7) 0.4777(6) 0.133(7) Uani 0.5 1 d D U P G -3
C1_14^c C 0.5899(6) 0.2364(5) 0.5040(7) 0.114(6) Uani 0.5 1 d D U P G -3
H1_14^c H 0.605986 0.207892 0.523046 0.137 Uiso 0.5 1 calc R U P G -3
C2_14^c C 0.6300(11) 0.3031(6) 0.4441(9) 0.145(6) Uani 0.5 1 d D U P G -3
H2A_14^c H 0.672930 0.309117 0.432620 0.218 Uiso 0.5 1 calc R U P G -3
H2B_14^c H 0.584981 0.303810 0.399031 0.218 Uiso 0.5 1 calc R U P G -3
H2C_14^c H 0.626671 0.325490 0.477904 0.218 Uiso 0.5 1 calc R U P G -3
C3_14^c C 0.7045(9) 0.2334(9) 0.4909(11) 0.203(16) Uani 0.5 1 d D U P G -3
H3A_14^c H 0.737129 0.249341 0.473089 0.304 Uiso 0.5 1 calc R U P G -3
H3B_14^c H 0.730572 0.227937 0.543414 0.304 Uiso 0.5 1 calc R U P G -3
H3C_14^c H 0.690288 0.205280 0.465143 0.304 Uiso 0.5 1 calc R U P G -3


_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 O4_3 1.950(3) . ?
Cu1 O4_3_$1 1.950(3) 4_565 ?
Cu1 O4_2 1.961(4) . ?
Cu1 O4_2_$1 1.961(4) 4_565 ?
Cu1 O1_9^a 2.151(6) . ?
Cu1 Cu2 2.6367(10) . ?
Cu2 O3_2_$1 1.954(3) 4_565 ?
Cu2 O3_2 1.954(3) . ?
Cu2 O3_3 1.961(3) . ?
Cu2 O3_3_$1 1.961(3) 4_565 ?
Cu2 O1_12^a 2.185(5) . ?
Cu3 O1_2_$1 1.964(3) 4_565 ?
Cu3 O1_2 1.964(3) . ?
Cu3 O4_1_$1 1.966(3) 4_565 ?
Cu3 O4_1 1.967(3) . ?
Cu3 O1_14^c 2.161(5) . ?
Cu3 Cu4 2.6360(15) . ?
Cu4 O3_1_$1 1.939(3) 4_565 ?
Cu4 O3_1 1.939(3) . ?
Cu4 O2_2 1.944(4) . ?
Cu4 O2_2_$1 1.944(4) 4_565 ?
Cu4 O1_8^a 2.182(7) . ?
Cu5 O2_1 1.964(4) . ?
Cu5 O2_3 1.971(3) . ?
Cu5 O2_4 1.974(4) . ?
Cu5 O1_5 1.975(3) . ?
Cu5 O1_13^b 2.149(4) . ?
Cu5 Cu6 2.6305(8) . ?
Cu6 O1_3 1.939(4) . ?
Cu6 O1_1 1.943(4) . ?
Cu6 O1_4 1.950(4) . ?
Cu6 O2_5 1.972(3) . ?
Cu6 O1_6 2.134(3) . ?
O1_1 C1_1 1.260(6) . ?
C1_1 O2_1 1.266(6) . ?
C1_1 C2_1 1.467(9) . ?
C2_1 C7_1 1.389(8) . ?
C2_1 C3_1 1.398(8) . ?
O3_1 C16_1 1.266(6) . ?
C3_1 C4_1 1.376(10) . ?
O4_1 C16_1 1.265(6) . ?
C4_1 C5_1 1.414(10) . ?
C5_1 C6_1 1.418(8) . ?
C5_1 C8_1 1.440(11) . ?
C6_1 C7_1 1.392(9) . ?
C6_1 C11_1 1.467(8) . ?
C8_1 C9_1 1.357(12) . ?
C8_1 O5_1^a 1.409(12) . ?
C8_1 O5_1^b 1.416(15) . ?
C9_1 O6_1^a 1.301(10) . ?
C9_1 C10_1 1.432(10) . ?
C9_1 O6_1^b 1.593(11) . ?
C10_1 C11_1 1.386(10) . ?
C10_1 C15_1 1.419(11) . ?
C11_1 C12_1 1.400(7) . ?
C12_1 C13_1 1.378(8) . ?
C13_1 C14_1 1.386(9) . ?
C13_1 C16_1 1.496(7) . ?
C14_1 C15_1 1.351(10) . ?
O5_1^a C18_1^a 1.490(13) . ?
O6_1^a C17_1^a 1.434(13) . ?
O5_1^b C18_1^b 1.456(13) . ?
O6_1^b C17_1^b 1.437(16) . ?
O1_2 C1_2 1.269(7) . ?
C1_2 O2_2 1.245(8) . ?
C1_2 C2_2 1.490(7) . ?
C2_2 C3_2 1.372(7) . ?
C2_2 C7_2 1.413(8) . ?
O3_2 C16_2 1.241(5) . ?
C3_2 C4_2 1.408(5) . ?
O4_2 C16_2 1.260(6) . ?
C4_2 C5_2 1.421(6) . ?
C4_2 C11_2 1.452(5) . ?
O5_2 C9_2 1.368(5) . ?
O5_2 C17_2 1.425(7) . ?
C5_2 C6_2 1.397(7) . ?
C5_2 C8_2 1.433(5) . ?
O6_2 C8_2 1.377(5) . ?
O6_2 C18_2 1.429(5) . ?
C6_2 C7_2 1.369(7) . ?
C8_2 C9_2 1.355(6) . ?
C9_2 C10_2 1.426(6) . ?
C10_2 C11_2 1.415(5) . ?
C10_2 C15_2 1.424(7) . ?
C11_2 C12_2 1.398(6) . ?
C12_2 C13_2 1.377(6) . ?
C13_2 C14_2 1.391(7) . ?
C13_2 C16_2 1.504(7) . ?
C14_2 C15_2 1.368(9) . ?
O1_3 C1_3 1.277(6) . ?
C1_3 O2_3 1.265(6) . ?
C1_3 C2_3 1.477(8) . ?
C2_3 C7_3 1.372(7) . ?
C2_3 C3_3 1.406(7) . ?
O3_3 C16_3 1.270(5) . ?
C3_3 C4_3 1.372(9) . ?
O4_3 C16_3 1.249(5) . ?
C4_3 C5_3 1.388(9) . ?
O5_3 C9_3 1.355(7) . ?
O5_3 C17_3 1.430(9) . ?
C5_3 C8_3 1.415(9) . ?
C5_3 C6_3 1.422(7) . ?
O6_3 C8_3 1.372(6) . ?
O6_3 C18_3 1.438(9) . ?
C6_3 C7_3 1.406(7) . ?
C6_3 C11_3 1.449(8) . ?
C8_3 C9_3 1.370(9) . ?
C9_3 C10_3 1.457(8) . ?
C10_3 C15_3 1.378(9) . ?
C10_3 C11_3 1.423(7) . ?
C11_3 C12_3 1.413(7) . ?
C12_3 C13_3 1.366(7) . ?
C13_3 C14_3 1.412(7) . ?
C13_3 C16_3 1.492(7) . ?
C14_3 C15_3 1.345(8) . ?
C18_4^b O9_4 1.512(12) . ?
C18_4^a O9_4 1.316(16) . ?
O1_4 C1_4 1.262(5) . ?
C1_4 O2_4 1.265(6) . ?
C1_4 C2_4 1.486(7) . ?
C2_4 C3_4 1.367(6) . ?
C2_4 C7_4 1.434(7) . ?
C3_4 C4_4 1.401(7) . ?
C4_4 C5_4 1.421(7) . ?
C4_4 C4_4_$1 1.449(10) 4_565 ?
C5_4 C6_4 1.380(9) . ?
C5_4 C8_4 1.438(9) . ?
C6_4 C7_4 1.362(9) . ?
C8_4 C8_4_$1 1.319(16) 4_565 ?
C8_4 O9_4 1.386(8) . ?
C17_5^b O3_5 1.494(14) . ?
C17_5^a O3_5 1.561(15) . ?
O1_5 C1_5 1.243(5) . ?
C1_5 O2_5 1.261(5) . ?
C1_5 C2_5 1.494(6) . ?
C2_5 C3_5 1.376(6) . ?
C2_5 C7_5 1.393(6) . ?
O3_5 C8_5 1.367(6) . ?
C3_5 C4_5 1.393(6) . ?
C4_5 C5_5 1.424(5) . ?
C4_5 C4_5_$1 1.441(8) 4_565 ?
C5_5 C6_5 1.410(7) . ?
C5_5 C8_5 1.426(6) . ?
C6_5 C7_5 1.362(7) . ?
C8_5 C8_5_$1 1.354(10) 4_565 ?
O1_6 C1_6 1.181(6) . ?
N1_6 C3_6 1.371(10) . ?
N1_6 C1_6 1.373(8) . ?
N1_6 C2_6 1.522(11) . ?
O1_8^a C1_8^a 1.287(14) . ?
N1_8^a C3_8^a 1.353(16) . ?
N1_8^a C1_8^a 1.388(13) . ?
N1_8^a C2_8^a 1.531(17) . ?
O1_9^a C1_9^a 1.190(16) . ?
N1_9^a C1_9^a 1.339(11) . ?
N1_9^a C2_9^a 1.401(18) . ?
N1_9^a C3_9^a 1.456(16) . ?
O1_12^a C1_12^a 1.279(11) . ?
N1_12^a C1_12^a 1.338(13) . ?
N1_12^a C2_12^a 1.422(13) . ?
N1_12^a C3_12^a 1.476(13) . ?
O1_13^b C1_13^b 1.176(19) . ?
N1_13^b C3_13^b 1.453(15) . ?
N1_13^b C2_13^b 1.455(17) . ?
N1_13^b C1_13^b 1.458(18) . ?
O1_14^c C1_14^c 1.195(11) . ?
N1_14^c C1_14^c 1.412(16) . ?
N1_14^c C2_14^c 1.429(18) . ?
N1_14^c C3_14^c 1.445(17) . ?

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
O4_3 Cu1 O4_3_$1 89.3(2) . 4_565 ?
O4_3 Cu1 O4_2 167.66(14) . . ?
O4_3 Cu1 O4_2 90.0(2) 4_565 . ?
O4_3 Cu1 O4_2_$1 90.0(2) . 4_565 ?
O4_3 Cu1 O4_2_$1 167.65(14) 4_565 4_565 ?
O4_2 Cu1 O4_2_$1 88.0(3) . 4_565 ?
O4_3 Cu1 O1_9^a 97.0(7) . . ?
O4_3 Cu1 O1_9^a 89.7(7) 4_565 . ?
O4_2 Cu1 O1_9^a 95.3(7) . . ?
O4_2 Cu1 O1_9^a 102.6(7) 4_565 . ?
O4_3 Cu1 Cu2 83.60(9) . . ?
O4_3 Cu1 Cu2 83.60(9) 4_565 . ?
O4_2 Cu1 Cu2 84.07(11) . . ?
O4_2 Cu1 Cu2 84.07(11) 4_565 . ?
O1_9^a Cu1 Cu2 173.3(8) . . ?
O3_2 Cu2 O3_2 86.2(2) 4_565 . ?
O3_2 Cu2 O3_3 90.05(15) 4_565 . ?
O3_2 Cu2 O3_3 168.04(13) . . ?
O3_2 Cu2 O3_3_$1 168.05(13) 4_565 4_565 ?
O3_2 Cu2 O3_3_$1 90.05(15) . 4_565 ?
O3_3 Cu2 O3_3_$1 91.3(2) . 4_565 ?
O3_2 Cu2 O1_12^a 85.2(2) 4_565 . ?
O3_2 Cu2 O1_12^a 102.0(2) . . ?
O3_3 Cu2 O1_12^a 89.00(19) . . ?
O3_3 Cu2 O1_12^a 106.7(2) 4_565 . ?
O3_2 Cu2 Cu1 83.66(10) 4_565 . ?
O3_2 Cu2 Cu1 83.66(10) . . ?
O3_3 Cu2 Cu1 84.65(9) . . ?
O3_3 Cu2 Cu1 84.65(9) 4_565 . ?
O1_12^a Cu2 Cu1 167.15(17) . . ?
O1_2 Cu3 O1_2 86.6(2) 4_565 . ?
O1_2 Cu3 O4_1_$1 167.29(16) 4_565 4_565 ?
O1_2 Cu3 O4_1_$1 88.14(13) . 4_565 ?
O1_2 Cu3 O4_1 88.14(13) 4_565 . ?
O1_2 Cu3 O4_1 167.30(16) . . ?
O4_1 Cu3 O4_1 94.63(18) 4_565 . ?
O1_2 Cu3 O1_14^c 100.4(3) 4_565 . ?
O1_2 Cu3 O1_14^c 98.6(5) . . ?
O4_1 Cu3 O1_14^c 91.8(3) 4_565 . ?
O4_1 Cu3 O1_14^c 93.7(5) . . ?
O1_2 Cu3 Cu4 85.22(12) 4_565 . ?
O1_2 Cu3 Cu4 85.22(12) . . ?
O4_1 Cu3 Cu4 82.84(10) 4_565 . ?
O4_1 Cu3 Cu4 82.84(10) . . ?
O1_14^c Cu3 Cu4 173.37(15) . . ?
O3_1 Cu4 O3_1 90.9(3) 4_565 . ?
O3_1 Cu4 O2_2 89.0(2) 4_565 . ?
O3_1 Cu4 O2_2 168.64(18) . . ?
O3_1 Cu4 O2_2_$1 168.63(18) 4_565 4_565 ?
O3_1 Cu4 O2_2_$1 89.0(2) . 4_565 ?
O2_2 Cu4 O2_2_$1 88.8(3) . 4_565 ?
O3_1 Cu4 O1_8^a 83.2(3) 4_565 . ?
O3_1 Cu4 O1_8^a 107.6(2) . . ?
O2_2 Cu4 O1_8^a 83.7(2) . . ?
O2_2 Cu4 O1_8^a 107.6(3) 4_565 . ?
O3_1 Cu4 Cu3 85.67(12) 4_565 . ?
O3_1 Cu4 Cu3 85.67(12) . . ?
O2_2 Cu4 Cu3 83.00(14) . . ?
O2_2 Cu4 Cu3 83.00(14) 4_565 . ?
O1_8^a Cu4 Cu3 162.8(2) . . ?
O2_1 Cu5 O2_3 93.91(15) . . ?
O2_1 Cu5 O2_4 167.48(14) . . ?
O2_3 Cu5 O2_4 87.91(16) . . ?
O2_1 Cu5 O1_5 89.04(16) . . ?
O2_3 Cu5 O1_5 167.51(14) . . ?
O2_4 Cu5 O1_5 86.66(17) . . ?
O2_1 Cu5 O1_13^b 98.1(3) . . ?
O2_3 Cu5 O1_13^b 93.64(17) . . ?
O2_4 Cu5 O1_13^b 94.1(3) . . ?
O1_5 Cu5 O1_13^b 97.95(18) . . ?
O2_1 Cu5 Cu6 82.74(10) . . ?
O2_3 Cu5 Cu6 84.15(9) . . ?
O2_4 Cu5 Cu6 85.12(10) . . ?
O1_5 Cu5 Cu6 84.19(9) . . ?
O1_13^b Cu5 Cu6 177.68(16) . . ?
O1_3 Cu6 O1_1 92.4(2) . . ?
O1_3 Cu6 O1_4 87.0(2) . . ?
O1_1 Cu6 O1_4 168.90(14) . . ?
O1_3 Cu6 O2_5 167.80(13) . . ?
O1_1 Cu6 O2_5 89.55(17) . . ?
O1_4 Cu6 O2_5 88.76(13) . . ?
O1_3 Cu6 O1_6 92.63(14) . . ?
O1_1 Cu6 O1_6 96.76(14) . . ?
O1_4 Cu6 O1_6 94.33(13) . . ?
O2_5 Cu6 O1_6 99.09(13) . . ?
O1_3 Cu6 Cu5 84.34(10) . . ?
O1_1 Cu6 Cu5 85.73(11) . . ?
O1_4 Cu6 Cu5 83.18(10) . . ?
O2_5 Cu6 Cu5 83.80(9) . . ?
O1_6 Cu6 Cu5 176.17(10) . . ?
C1_1 O1_1 Cu6 121.3(4) . . ?
O1_1 C1_1 O2_1 125.1(6) . . ?
O1_1 C1_1 C2_1 117.3(5) . . ?
O2_1 C1_1 C2_1 117.5(4) . . ?
C1_1 O2_1 Cu5 124.0(3) . . ?
C7_1 C2_1 C3_1 119.2(6) . . ?
C7_1 C2_1 C1_1 121.2(5) . . ?
C3_1 C2_1 C1_1 119.5(5) . . ?
C16_1 O3_1 Cu4 121.2(3) . . ?
C4_1 C3_1 C2_1 119.7(6) . . ?
C16_1 O4_1 Cu3 123.4(3) . . ?
C3_1 C4_1 C5_1 121.2(6) . . ?
C4_1 C5_1 C6_1 119.3(7) . . ?
C4_1 C5_1 C8_1 122.0(6) . . ?
C6_1 C5_1 C8_1 118.8(6) . . ?
C7_1 C6_1 C5_1 117.9(6) . . ?
C7_1 C6_1 C11_1 123.6(5) . . ?
C5_1 C6_1 C11_1 118.5(6) . . ?
C2_1 C7_1 C6_1 122.5(5) . . ?
C9_1 C8_1 O5_1^a 119.7(12) . . ?
C9_1 C8_1 O5_1^b 123.1(13) . . ?
C9_1 C8_1 C5_1 121.7(6) . . ?
O5_1^a C8_1 C5_1 118.2(12) . . ?
O5_1^b C8_1 C5_1 111.7(12) . . ?
O6_1^a C9_1 C8_1 119.1(8) . . ?
O6_1^a C9_1 C10_1 115.7(8) . . ?
C8_1 C9_1 C10_1 120.9(7) . . ?
C8_1 C9_1 O6_1^b 116.9(10) . . ?
C10_1 C9_1 O6_1^b 116.9(9) . . ?
C11_1 C10_1 C15_1 119.9(6) . . ?
C11_1 C10_1 C9_1 119.5(7) . . ?
C15_1 C10_1 C9_1 120.2(7) . . ?
C10_1 C11_1 C12_1 117.7(6) . . ?
C10_1 C11_1 C6_1 120.5(5) . . ?
C12_1 C11_1 C6_1 121.7(6) . . ?
C13_1 C12_1 C11_1 121.6(6) . . ?
C12_1 C13_1 C14_1 120.0(5) . . ?
C12_1 C13_1 C16_1 120.4(5) . . ?
C14_1 C13_1 C16_1 119.5(5) . . ?
C15_1 C14_1 C13_1 119.8(7) . . ?
C14_1 C15_1 C10_1 120.9(7) . . ?
O4_1 C16_1 O3_1 125.0(4) . . ?
O4_1 C16_1 C13_1 117.9(5) . . ?
O3_1 C16_1 C13_1 117.0(5) . . ?
C8_1 O5_1^a C18_1^a 112.7(12) . . ?
C9_1 O6_1^a C17_1^a 100.9(9) . . ?
C8_1 O5_1^b C18_1^b 135.0(17) . . ?
C17_1^b O6_1^b C9_1 109.6(14) . . ?
C1_2 O1_2 Cu3 120.8(4) . . ?
O2_2 C1_2 O1_2 125.6(5) . . ?
O2_2 C1_2 C2_2 118.2(6) . . ?
O1_2 C1_2 C2_2 116.2(6) . . ?
C1_2 O2_2 Cu4 125.0(4) . . ?
C3_2 C2_2 C7_2 120.0(5) . . ?
C3_2 C2_2 C1_2 120.0(5) . . ?
C7_2 C2_2 C1_2 119.9(5) . . ?
C16_2 O3_2 Cu2 124.0(3) . . ?
C2_2 C3_2 C4_2 121.2(4) . . ?
C16_2 O4_2 Cu1 122.7(3) . . ?
C3_2 C4_2 C5_2 118.3(4) . . ?
C3_2 C4_2 C11_2 121.7(4) . . ?
C5_2 C4_2 C11_2 120.0(3) . . ?
C9_2 O5_2 C17_2 113.9(4) . . ?
C6_2 C5_2 C4_2 119.5(4) . . ?
C6_2 C5_2 C8_2 120.7(4) . . ?
C4_2 C5_2 C8_2 119.8(4) . . ?
C8_2 O6_2 C18_2 114.6(4) . . ?
C7_2 C6_2 C5_2 121.2(5) . . ?
C6_2 C7_2 C2_2 119.7(5) . . ?
C9_2 C8_2 O6_2 122.4(4) . . ?
C9_2 C8_2 C5_2 120.4(4) . . ?
O6_2 C8_2 C5_2 117.1(4) . . ?
C8_2 C9_2 O5_2 120.8(4) . . ?
C8_2 C9_2 C10_2 121.2(4) . . ?
O5_2 C9_2 C10_2 117.9(4) . . ?
C11_2 C10_2 C15_2 117.2(4) . . ?
C11_2 C10_2 C9_2 121.0(4) . . ?
C15_2 C10_2 C9_2 121.7(4) . . ?
C12_2 C11_2 C10_2 119.2(4) . . ?
C12_2 C11_2 C4_2 123.2(3) . . ?
C10_2 C11_2 C4_2 117.6(4) . . ?
C13_2 C12_2 C11_2 122.0(4) . . ?
C12_2 C13_2 C14_2 119.4(4) . . ?
C12_2 C13_2 C16_2 119.5(4) . . ?
C14_2 C13_2 C16_2 121.1(4) . . ?
C15_2 C14_2 C13_2 120.0(5) . . ?
C14_2 C15_2 C10_2 122.1(5) . . ?
O3_2 C16_2 O4_2 125.0(4) . . ?
O3_2 C16_2 C13_2 116.9(4) . . ?
O4_2 C16_2 C13_2 118.0(4) . . ?
C1_3 O1_3 Cu6 123.5(3) . . ?
O2_3 C1_3 O1_3 123.6(5) . . ?
O2_3 C1_3 C2_3 119.8(4) . . ?
O1_3 C1_3 C2_3 116.6(5) . . ?
C1_3 O2_3 Cu5 122.0(3) . . ?
C7_3 C2_3 C3_3 119.7(5) . . ?
C7_3 C2_3 C1_3 119.8(4) . . ?
C3_3 C2_3 C1_3 120.2(5) . . ?
C16_3 O3_3 Cu2 122.0(3) . . ?
C4_3 C3_3 C2_3 120.2(6) . . ?
C16_3 O4_3 Cu1 124.3(3) . . ?
C3_3 C4_3 C5_3 121.3(5) . . ?
C9_3 O5_3 C17_3 112.8(5) . . ?
C4_3 C5_3 C8_3 120.5(5) . . ?
C4_3 C5_3 C6_3 118.9(6) . . ?
C8_3 C5_3 C6_3 120.7(5) . . ?
C8_3 O6_3 C18_3 112.6(5) . . ?
C7_3 C6_3 C5_3 119.0(5) . . ?
C7_3 C6_3 C11_3 122.3(4) . . ?
C5_3 C6_3 C11_3 118.6(5) . . ?
C2_3 C7_3 C6_3 120.8(5) . . ?
C9_3 C8_3 O6_3 121.0(6) . . ?
C9_3 C8_3 C5_3 121.1(5) . . ?
O6_3 C8_3 C5_3 117.9(6) . . ?
O5_3 C9_3 C8_3 121.4(5) . . ?
O5_3 C9_3 C10_3 117.6(6) . . ?
C8_3 C9_3 C10_3 120.9(5) . . ?
C15_3 C10_3 C11_3 120.9(5) . . ?
C15_3 C10_3 C9_3 120.7(5) . . ?
C11_3 C10_3 C9_3 118.4(6) . . ?
C12_3 C11_3 C10_3 116.7(5) . . ?
C12_3 C11_3 C6_3 123.0(5) . . ?
C10_3 C11_3 C6_3 120.3(5) . . ?
C13_3 C12_3 C11_3 121.4(5) . . ?
C12_3 C13_3 C14_3 119.6(5) . . ?
C12_3 C13_3 C16_3 120.5(4) . . ?
C14_3 C13_3 C16_3 119.9(5) . . ?
C15_3 C14_3 C13_3 120.4(6) . . ?
C14_3 C15_3 C10_3 121.0(5) . . ?
O4_3 C16_3 O3_3 125.2(4) . . ?
O4_3 C16_3 C13_3 117.6(4) . . ?
O3_3 C16_3 C13_3 117.2(4) . . ?
C1_4 O1_4 Cu6 125.4(4) . . ?
O1_4 C1_4 O2_4 124.0(5) . . ?
O1_4 C1_4 C2_4 118.1(4) . . ?
O2_4 C1_4 C2_4 117.9(4) . . ?
C1_4 O2_4 Cu5 121.7(3) . . ?
C3_4 C2_4 C7_4 118.6(5) . . ?
C3_4 C2_4 C1_4 120.0(4) . . ?
C7_4 C2_4 C1_4 121.3(5) . . ?
C2_4 C3_4 C4_4 121.7(4) . . ?
C3_4 C4_4 C5_4 118.4(5) . . ?
C3_4 C4_4 C4_4_$1 122.4(3) . 4_565 ?
C5_4 C4_4 C4_4_$1 119.2(3) . 4_565 ?
C6_4 C5_4 C4_4 120.0(6) . . ?
C6_4 C5_4 C8_4 121.0(5) . . ?
C4_4 C5_4 C8_4 119.0(6) . . ?
C7_4 C6_4 C5_4 120.9(5) . . ?
C6_4 C7_4 C2_4 120.4(5) . . ?
C8_4 C8_4 O9_4 122.6(4) 4_565 . ?
C8_4 C8_4 C5_4 121.8(4) 4_565 . ?
O9_4 C8_4 C5_4 115.5(7) . . ?
C18_4^a O9_4 C8_4 129.8(12) . . ?
C8_4 O9_4 C18_4^b 104.5(7) . . ?
C1_5 O1_5 Cu5 122.9(3) . . ?
O1_5 C1_5 O2_5 125.1(4) . . ?
O1_5 C1_5 C2_5 118.0(4) . . ?
O2_5 C1_5 C2_5 116.9(4) . . ?
C1_5 O2_5 Cu6 122.7(3) . . ?
C3_5 C2_5 C7_5 119.1(4) . . ?
C3_5 C2_5 C1_5 119.8(4) . . ?
C7_5 C2_5 C1_5 120.9(4) . . ?
C8_5 O3_5 C17_5^b 114.7(10) . . ?
C8_5 O3_5 C17_5^a 103.1(8) . . ?
C2_5 C3_5 C4_5 122.4(4) . . ?
C3_5 C4_5 C5_5 117.8(4) . . ?
C3_5 C4_5 C4_5_$1 123.1(2) . 4_565 ?
C5_5 C4_5 C4_5_$1 119.0(3) . 4_565 ?
C6_5 C5_5 C4_5 118.9(4) . . ?
C6_5 C5_5 C8_5 121.3(4) . . ?
C4_5 C5_5 C8_5 119.8(4) . . ?
C7_5 C6_5 C5_5 121.1(4) . . ?
C6_5 C7_5 C2_5 120.5(4) . . ?
C8_5 C8_5 O3_5 122.3(3) 4_565 . ?
C8_5 C8_5 C5_5 121.0(3) 4_565 . ?
O3_5 C8_5 C5_5 116.7(4) . . ?
C1_6 O1_6 Cu6 124.2(4) . . ?
C3_6 N1_6 C1_6 123.4(8) . . ?
C3_6 N1_6 C2_6 118.2(8) . . ?
C1_6 N1_6 C2_6 118.3(6) . . ?
O1_6 C1_6 N1_6 119.6(6) . . ?
C1_8^a O1_8^a Cu4 112.0(8) . . ?
C3_8^a N1_8^a C1_8^a 125.5(13) . . ?
C3_8^a N1_8^a C2_8^a 123.2(13) . . ?
C1_8^a N1_8^a C2_8^a 111.1(11) . . ?
O1_8^a C1_8^a N1_8^a 127.1(13) . . ?
C1_9^a O1_9^a Cu1 125.5(13) . . ?
C1_9^a N1_9^a C2_9^a 122.3(12) . . ?
C1_9^a N1_9^a C3_9^a 119.5(13) . . ?
C2_9^a N1_9^a C3_9^a 118.2(12) . . ?
O1_9^a C1_9^a N1_9^a 124.5(15) . . ?
C1_12^a O1_12^a Cu2 134.7(7) . . ?
C1_12^a N1_12^a C2_12^a 123.3(10) . . ?
C1_12^a N1_12^a C3_12^a 118.8(11) . . ?
C2_12^a N1_12^a C3_12^a 117.7(11) . . ?
O1_12^a C1_12^a N1_12^a 125.9(10) . . ?
C1_13^b O1_13^b Cu5 123.9(11) . . ?
C3_13^b N1_13^b C2_13^b 111.2(15) . . ?
C3_13^b N1_13^b C1_13^b 135.1(15) . . ?
C2_13^b N1_13^b C1_13^b 112.8(15) . . ?
O1_13^b C1_13^b N1_13^b 157(2) . . ?
C1_14^c O1_14^c Cu3 130.1(7) . . ?
C1_14^c N1_14^c C2_14^c 130.6(14) . . ?
C1_14^c N1_14^c C3_14^c 109.5(16) . . ?
C2_14^c N1_14^c C3_14^c 119.9(14) . . ?
O1_14^c C1_14^c N1_14^c 128.4(16) . . ?

_refine_diff_density_max         1.495
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.102


