# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1058404'
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2015-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C164 H261 Cu31 N64 O35 P'
_chemical_formula_weight         5690.06

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'
Cu Cu 0.3201 1.2651 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   20.4153(9)
_cell_length_b                   22.9100(11)
_cell_length_c                   25.8662(12)
_cell_angle_alpha                103.685(3)
_cell_angle_beta                 94.975(3)
_cell_angle_gamma                110.593(3)
_cell_volume                     10809.7(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9302
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      24.84

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_F_000             5774
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    3.061
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4784
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            206783
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.154
_diffrn_reflns_theta_max         25.079
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             38159
_reflns_number_gt                27784
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0103P)²+1082.9100P] 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         38159
_refine_ls_number_parameters     2465
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.1616
_refine_ls_R_factor_gt           0.1289
_refine_ls_wR_factor_ref         0.3555
_refine_ls_wR_factor_gt          0.3390
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.006
_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 0.14351(13) 0.44196(12) 0.37810(10) 0.0263(5) Uani 1 1 d . . . . .
Cu2 Cu 0.27530(12) 0.55861(12) 0.34509(10) 0.0263(5) Uani 1 1 d . . . . .
Cu3 Cu 0.42892(12) 0.55053(12) 0.32811(10) 0.0273(5) Uani 1 1 d . . . . .
Cu4 Cu 0.51289(13) 0.44768(12) 0.30913(10) 0.0287(6) Uani 1 1 d . . . . .
Cu5 Cu 0.48426(13) 0.28901(12) 0.26533(10) 0.0267(5) Uani 1 1 d . . . . .
Cu6 Cu 0.35669(12) 0.17413(11) 0.29454(10) 0.0243(5) Uani 1 1 d . . . . .
Cu7 Cu 0.24177(13) 0.20619(12) 0.37115(10) 0.0279(5) Uani 1 1 d . . . . .
Cu8 Cu 0.15737(13) 0.30968(12) 0.39688(10) 0.0286(6) Uani 1 1 d . . . . .
Cu9 Cu -0.04783(15) 0.21201(14) 0.32940(13) 0.0392(7) Uani 1 1 d . . . . .
Cu10 Cu -0.05275(13) 0.34822(14) 0.32536(11) 0.0330(6) Uani 1 1 d . . . . .
Cu11 Cu 0.01835(13) 0.49632(13) 0.31836(10) 0.0283(6) Uani 1 1 d . . . . .
Cu12 Cu 0.14303(13) 0.60538(13) 0.28205(12) 0.0323(6) Uani 1 1 d . . . . .
Cu13 Cu 0.29142(13) 0.64700(12) 0.23670(11) 0.0310(6) Uani 1 1 d . . . . .
Cu14 Cu 0.43336(14) 0.63078(13) 0.21104(12) 0.0341(6) Uani 1 1 d . . . . .
Cu15 Cu 0.56761(13) 0.59175(12) 0.25255(12) 0.0325(6) Uani 1 1 d . . . . .
Cu16 Cu 0.62314(12) 0.47579(12) 0.21428(11) 0.0272(5) Uani 1 1 d . . . . .
Cu17 Cu 0.58533(13) 0.32034(12) 0.16057(11) 0.0274(5) Uani 1 1 d . . . . .
Cu18 Cu 0.46807(13) 0.16925(12) 0.13040(11) 0.0280(6) Uani 1 1 d . . . . .
Cu19 Cu 0.34579(13) 0.05945(12) 0.15978(11) 0.0311(6) Uani 1 1 d . . . . .
Cu20 Cu 0.23448(13) 0.00824(12) 0.23969(11) 0.0300(6) Uani 1 1 d . . . . .
Cu21 Cu 0.12957(14) 0.04065(13) 0.32163(11) 0.0321(6) Uani 1 1 d . . . . .
Cu22 Cu 0.04484(16) 0.12995(14) 0.36917(13) 0.0413(7) Uani 1 1 d . . . . .
Cu23 Cu 0.01921(13) 0.15334(12) 0.21115(11) 0.0299(6) Uani 1 1 d . . . . .
Cu24 Cu 0.00250(12) 0.28923(12) 0.20077(11) 0.0295(6) Uani 1 1 d . . . . .
Cu25 Cu 0.08534(12) 0.44067(12) 0.19585(10) 0.0260(5) Uani 1 1 d . . . . .
Cu26 Cu 0.23221(13) 0.49257(12) 0.14249(10) 0.0269(5) Uani 1 1 d . . . . .
Cu27 Cu 0.38079(13) 0.47395(12) 0.12182(10) 0.0248(5) Uani 1 1 d . . . . .
Cu28 Cu 0.45758(12) 0.37813(12) 0.11676(10) 0.0263(5) Uani 1 1 d . . . . .
Cu29 Cu 0.35156(13) 0.21999(12) 0.07469(10) 0.0284(6) Uani 1 1 d . . . . .
Cu30 Cu 0.22701(14) 0.10804(12) 0.10111(11) 0.0310(6) Uani 1 1 d . . . . .
Cu31 Cu 0.11916(13) 0.07646(12) 0.19076(10) 0.0270(5) Uani 1 1 d . . . . .
P1 P 0.2506(3) 0.3243(2) 0.2248(2) 0.0246(11) Uani 1 1 d . . . . .
O1 O 0.1981(7) 0.4739(7) 0.3279(5) 0.030(3) Uani 1 1 d . . . . .
O2 O 0.3302(7) 0.5206(6) 0.2991(6) 0.032(4) Uani 1 1 d . . . . .
O3 O 0.4272(7) 0.4656(6) 0.3034(6) 0.028(3) Uani 1 1 d . . . . .
O4 O 0.4633(7) 0.3616(7) 0.2570(6) 0.028(3) Uani 1 1 d . . . . .
O5 O 0.3838(7) 0.2337(6) 0.2504(5) 0.025(3) Uani 1 1 d . . . . .
O6 O 0.2711(7) 0.1903(7) 0.3017(5) 0.027(3) Uani 1 1 d . . . . .
O7 O 0.2087(8) 0.2689(7) 0.3542(6) 0.034(3) Uani 1 1 d . . . . .
O8 O 0.1450(7) 0.3548(6) 0.3460(5) 0.025(3) Uani 1 1 d . . . . .
O9 O -0.0073(7) 0.2873(7) 0.3061(6) 0.032(3) Uani 1 1 d . . . . .
O10 O 0.0295(7) 0.4180(7) 0.3201(5) 0.026(3) Uani 1 1 d . . . . .
O11 O 0.0988(6) 0.5185(6) 0.2839(5) 0.018(3) Uani 1 1 d . . . . .
O12 O 0.2288(7) 0.5895(6) 0.2687(6) 0.033(4) Uani 1 1 d . . . . .
O13 O 0.3364(7) 0.5857(6) 0.2168(6) 0.030(3) Uani 1 1 d . . . . .
O14 O 0.4682(7) 0.5753(6) 0.2392(6) 0.026(3) Uani 1 1 d . . . . .
O15 O 0.5491(7) 0.5015(6) 0.2396(5) 0.024(3) Uani 1 1 d . . . . .
O16 O 0.5519(7) 0.3893(6) 0.1826(5) 0.025(3) Uani 1 1 d . . . . .
O17 O 0.4965(7) 0.2599(7) 0.1695(6) 0.031(3) Uani 1 1 d . . . . .
O18 O 0.3735(7) 0.1446(7) 0.1490(6) 0.032(3) Uani 1 1 d . . . . .
O19 O 0.2936(7) 0.0794(7) 0.2154(6) 0.029(3) Uani 1 1 d . . . . .
O20 O 0.1805(7) 0.0588(7) 0.2634(6) 0.029(3) Uani 1 1 d . . . . .
O21 O 0.1217(8) 0.1233(7) 0.3336(6) 0.032(3) Uani 1 1 d . . . . .
O22 O 0.0373(8) 0.1960(7) 0.3366(7) 0.038(4) Uani 1 1 d . . . . .
O23 O 0.0624(8) 0.2408(7) 0.2074(7) 0.035(4) Uani 1 1 d . . . . .
O24 O 0.0812(7) 0.3703(7) 0.2268(6) 0.026(3) Uani 1 1 d . . . . .
O25 O 0.1870(7) 0.4636(7) 0.1988(5) 0.027(3) Uani 1 1 d . . . . .
O26 O 0.2904(8) 0.4414(7) 0.1421(7) 0.043(4) Uani 1 1 d . . . . .
O27 O 0.4194(7) 0.4325(6) 0.1660(6) 0.028(3) Uani 1 1 d . . . . .
O28 O 0.3916(7) 0.3001(6) 0.1297(6) 0.027(3) Uani 1 1 d . . . . .
O29 O 0.2638(7) 0.1964(6) 0.1004(5) 0.026(3) Uani 1 1 d . . . . .
O30 O 0.2044(7) 0.1313(7) 0.1704(6) 0.032(3) Uani 1 1 d . . . . .
O31 O 0.1116(7) 0.1541(6) 0.2365(5) 0.026(3) Uani 1 1 d . . . . .
O32 O 0.3240(8) 0.3500(7) 0.2127(7) 0.042(4) Uani 1 1 d . . . . .
O33 O 0.2269(7) 0.3765(7) 0.2560(6) 0.030(3) Uani 1 1 d . . . . .
O34 O 0.1997(12) 0.2947(10) 0.1652(8) 0.068(6) Uani 1 1 d . . . . .
O35 O 0.2346(9) 0.2659(7) 0.2449(8) 0.050(5) Uani 1 1 d . . . . .
N1 N 0.1662(9) 0.5369(9) 0.4132(7) 0.029(4) Uani 1 1 d . . . . .
N2 N 0.2210(9) 0.5848(9) 0.4006(7) 0.033(4) Uani 1 1 d . . . . .
N3 N 0.3601(9) 0.6411(8) 0.3625(7) 0.033(4) Uani 1 1 d . . . . .
N4 N 0.4247(9) 0.6383(9) 0.3528(8) 0.038(5) Uani 1 1 d . . . . .
N5 N 0.5259(9) 0.5757(9) 0.3687(7) 0.033(4) Uani 1 1 d . . . . .
N6 N 0.5535(9) 0.5306(9) 0.3681(7) 0.032(4) Uani 1 1 d . . . . .
N7 N 0.5955(9) 0.4196(8) 0.3157(8) 0.033(4) Uani 1 1 d . . . . .
N8 N 0.5831(9) 0.3539(9) 0.2997(7) 0.034(4) Uani 1 1 d . . . . .
N9 N 0.4997(8) 0.2111(8) 0.2723(7) 0.028(4) Uani 1 1 d . . . . .
N10 N 0.4477(9) 0.1637(8) 0.2853(7) 0.028(4) Uani 1 1 d . . . . .
N11 N 0.3332(10) 0.1308(10) 0.3520(8) 0.039(5) Uani 1 1 d . . . . .
N12 N 0.2858(9) 0.1443(9) 0.3838(7) 0.033(4) Uani 1 1 d . . . . .
N13 N 0.2218(10) 0.2345(10) 0.4453(8) 0.039(5) Uani 1 1 d . . . . .
N14 N 0.1834(10) 0.2740(9) 0.4528(7) 0.036(4) Uani 1 1 d . . . . .
N15 N 0.0915(9) 0.3442(9) 0.4349(7) 0.032(4) Uani 1 1 d . . . . .
N16 N 0.0905(10) 0.4017(9) 0.4292(7) 0.034(4) Uani 1 1 d . . . . .
N17 N -0.1426(10) 0.2140(10) 0.3054(10) 0.051(6) Uani 1 1 d . . . . .
N18 N -0.1439(10) 0.2758(10) 0.3126(8) 0.043(5) Uani 1 1 d . . . . .
N19 N -0.0899(9) 0.4123(9) 0.3613(8) 0.032(4) Uani 1 1 d . . . . .
N20 N -0.0540(9) 0.4764(9) 0.3632(7) 0.031(4) Uani 1 1 d . . . . .
N21 N 0.0012(10) 0.5701(9) 0.3051(8) 0.037(4) Uani 1 1 d . . . . .
N22 N 0.0500(10) 0.6133(9) 0.2853(9) 0.039(5) Uani 1 1 d . . . . .
N23 N 0.1978(10) 0.6978(9) 0.2915(8) 0.038(5) Uani 1 1 d . . . . .
N24 N 0.2563(10) 0.7141(9) 0.2696(9) 0.040(5) Uani 1 1 d . . . . .
N25 N 0.3423(9) 0.6945(9) 0.1888(8) 0.037(5) Uani 1 1 d . . . . .
N26 N 0.3955(10) 0.6768(10) 0.1689(9) 0.042(5) Uani 1 1 d . . . . .
N27 N 0.5297(11) 0.6914(10) 0.2231(10) 0.053(6) Uani 1 1 d . . . . .
N28 N 0.5853(11) 0.6765(10) 0.2435(12) 0.061(7) Uani 1 1 d . . . . .
N29 N 0.6651(9) 0.6059(9) 0.2798(8) 0.037(4) Uani 1 1 d . . . . .
N30 N 0.6913(9) 0.5615(9) 0.2578(8) 0.035(4) Uani 1 1 d . . . . .
N31 N 0.6902(9) 0.4488(9) 0.1773(7) 0.030(4) Uani 1 1 d . . . . .
N32 N 0.6711(10) 0.3858(9) 0.1480(8) 0.038(5) Uani 1 1 d . . . . .
N33 N 0.6183(9) 0.2491(8) 0.1457(7) 0.029(4) Uani 1 1 d . . . . .
N34 N 0.5689(9) 0.1877(9) 0.1276(7) 0.032(4) Uani 1 1 d . . . . .
N35 N 0.4336(10) 0.0813(8) 0.0814(7) 0.031(4) Uani 1 1 d . . . . .
N36 N 0.3822(10) 0.0344(9) 0.0940(8) 0.038(5) Uani 1 1 d . . . . .
N37 N 0.3385(10) -0.0186(9) 0.1818(8) 0.039(5) Uani 1 1 d . . . . .
N38 N 0.2987(10) -0.0357(9) 0.2190(9) 0.039(5) Uani 1 1 d . . . . .
N39 N 0.1656(10) -0.0639(9) 0.2616(8) 0.036(4) Uani 1 1 d . . . . .
N40 N 0.1267(10) -0.0487(9) 0.2969(8) 0.037(5) Uani 1 1 d . . . . .
N41 N 0.0928(10) 0.0322(10) 0.3882(9) 0.043(5) Uani 1 1 d . . . . .
N42 N 0.0668(11) 0.0775(11) 0.4123(8) 0.047(5) Uani 1 1 d . . . . .
N43 N -0.0478(14) 0.1176(12) 0.3868(12) 0.073(8) Uani 1 1 d . . . . .
N44 N -0.0869(12) 0.1482(12) 0.3700(11) 0.062(7) Uani 1 1 d . . . . .
N45 N -0.0713(9) 0.1514(8) 0.1790(8) 0.036(5) Uani 1 1 d . . . . .
N46 N -0.0755(10) 0.2042(9) 0.1656(8) 0.039(5) Uani 1 1 d . . . . .
N47 N -0.0537(9) 0.3422(8) 0.1929(6) 0.025(4) Uani 1 1 d . . . . .
N48 N -0.0202(8) 0.4045(8) 0.1898(6) 0.025(4) Uani 1 1 d . . . . .
N49 N 0.0972(10) 0.5074(9) 0.1561(8) 0.037(5) Uani 1 1 d . . . . .
N50 N 0.1623(9) 0.5327(9) 0.1392(7) 0.033(4) Uani 1 1 d . . . . .
N51 N 0.2743(10) 0.5159(9) 0.0816(7) 0.035(4) Uani 1 1 d . . . . .
N52 N 0.3402(9) 0.5131(9) 0.0763(7) 0.031(4) Uani 1 1 d . . . . .
N53 N 0.4763(10) 0.5019(8) 0.1017(7) 0.031(4) Uani 1 1 d . . . . .
N54 N 0.5094(9) 0.4598(8) 0.1009(7) 0.029(4) Uani 1 1 d . . . . .
N55 N 0.4779(9) 0.3149(9) 0.0596(7) 0.030(4) Uani 1 1 d . . . . .
N56 N 0.4423(9) 0.2522(9) 0.0479(7) 0.029(4) Uani 1 1 d . . . . .
N57 N 0.3070(10) 0.1380(9) 0.0196(8) 0.037(4) Uani 1 1 d . . . . .
N58 N 0.2533(9) 0.0891(8) 0.0288(7) 0.031(4) Uani 1 1 d . . . . .
N59 N 0.1757(10) 0.0164(8) 0.1017(7) 0.034(4) Uani 1 1 d . . . . .
N60 N 0.1258(10) 0.0049(9) 0.1345(7) 0.034(4) Uani 1 1 d . . . . .
N61 N 0.0237(10) 0.0295(9) 0.2059(8) 0.037(4) Uani 1 1 d . . . . .
N62 N -0.0168(9) 0.0652(9) 0.2177(8) 0.034(4) Uani 1 1 d . . . . .
N63 N 0.1330(16) 0.2309(12) 1.0048(10) 0.072(8) Uani 1 1 d . . . . .
C1 C 0.2224(14) 0.6418(13) 0.4282(10) 0.050(7) Uani 1 1 d . . . . .
H1 H 0.2551 0.6818 0.4275 0.059 Uiso 1 1 calc R U . . .
C2 C 0.1697(17) 0.6340(12) 0.4574(14) 0.073(11) Uani 1 1 d . . . . .
H2 H 0.1595 0.6669 0.4794 0.088 Uiso 1 1 calc R U . . .
C3 C 0.1337(14) 0.5673(13) 0.4485(11) 0.051(7) Uani 1 1 d . . . . .
H3 H 0.0952 0.5473 0.4636 0.061 Uiso 1 1 calc R U . . .
C4 C 0.4670(11) 0.6952(10) 0.3486(10) 0.040(6) Uani 1 1 d . . . . .
H4 H 0.5128 0.7046 0.3414 0.048 Uiso 1 1 calc R U . . .
C5 C 0.4337(12) 0.7382(12) 0.3564(11) 0.048(7) Uani 1 1 d . . . . .
H5 H 0.4519 0.7817 0.3566 0.058 Uiso 1 1 calc R U . . .
C6 C 0.3661(12) 0.7017(11) 0.3640(10) 0.041(6) Uani 1 1 d . . . . .
H6 H 0.3301 0.7174 0.3693 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6110(12) 0.5550(12) 0.4083(9) 0.042(6) Uani 1 1 d . . . . .
H7 H 0.6400 0.5333 0.4156 0.050 Uiso 1 1 calc R U . . .
C8 C 0.6202(14) 0.6180(13) 0.4369(11) 0.053(7) Uani 1 1 d . . . . .
H8 H 0.6538 0.6455 0.4677 0.063 Uiso 1 1 calc R U . . .
C9 C 0.5662(12) 0.6302(10) 0.4082(11) 0.042(6) Uani 1 1 d . . . . .
H9 H 0.5599 0.6694 0.4155 0.051 Uiso 1 1 calc R U . . .
C10 C 0.6463(13) 0.3485(12) 0.3031(13) 0.056(8) Uani 1 1 d . . . . .
H10 H 0.6536 0.3097 0.2945 0.067 Uiso 1 1 calc R U . . .
C11 C 0.6994(14) 0.4108(13) 0.3218(13) 0.059(8) Uani 1 1 d . . . . .
H11 H 0.7484 0.4222 0.3278 0.070 Uiso 1 1 calc R U . . .
C12 C 0.6655(14) 0.4492(11) 0.3289(11) 0.050(7) Uani 1 1 d . . . . .
H12 H 0.6885 0.4942 0.3423 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4616(11) 0.1091(11) 0.2742(11) 0.038(6) Uani 1 1 d . . . . .
H13 H 0.4341 0.0701 0.2802 0.046 Uiso 1 1 calc R U . . .
C14 C 0.5242(11) 0.1201(11) 0.2522(10) 0.038(6) Uani 1 1 d . . . . .
H14 H 0.5457 0.0910 0.2402 0.046 Uiso 1 1 calc R U . . .
C15 C 0.5462(11) 0.1858(11) 0.2525(9) 0.035(5) Uani 1 1 d . . . . .
H15 H 0.5869 0.2085 0.2408 0.042 Uiso 1 1 calc R U . . .
C16 C 0.2668(14) 0.1000(12) 0.4118(10) 0.045(6) Uani 1 1 d . . . . .
H16 H 0.2353 0.0976 0.4359 0.054 Uiso 1 1 calc R U . . .
C17 C 0.3024(16) 0.0591(14) 0.3984(11) 0.055(7) Uani 1 1 d . . . . .
H17 H 0.2992 0.0239 0.4115 0.066 Uiso 1 1 calc R U . . .
C18 C 0.3425(14) 0.0796(13) 0.3630(10) 0.048(7) Uani 1 1 d . U . . .
H18 H 0.3727 0.0608 0.3480 0.058 Uiso 1 1 calc R U . . .
C19 C 0.1762(13) 0.2833(13) 0.5055(9) 0.042(6) Uani 1 1 d . . . . .
H19 H 0.1532 0.3088 0.5225 0.051 Uiso 1 1 calc R U . . .
C20 C 0.2069(13) 0.2505(12) 0.5304(9) 0.043(6) Uani 1 1 d . . . . .
H20 H 0.2079 0.2484 0.5658 0.052 Uiso 1 1 calc R U . . .
C21 C 0.2357(13) 0.2217(11) 0.4913(9) 0.037(5) Uani 1 1 d . . . . .
H21 H 0.2615 0.1965 0.4964 0.044 Uiso 1 1 calc R U . . .
C22 C 0.0312(12) 0.4079(11) 0.4480(8) 0.033(5) Uani 1 1 d . . . . .
H22 H 0.0165 0.4422 0.4493 0.039 Uiso 1 1 calc R U . . .
C23 C -0.0029(12) 0.3522(11) 0.4651(9) 0.036(5) Uani 1 1 d . . . . .
H23 H -0.0445 0.3424 0.4792 0.043 Uiso 1 1 calc R U . . .
C24 C 0.0383(12) 0.3152(13) 0.4565(8) 0.041(6) Uani 1 1 d . . . . .
H24 H 0.0294 0.2760 0.4647 0.049 Uiso 1 1 calc R U . . .
C25 C -0.2118(12) 0.2649(15) 0.2945(11) 0.053(7) Uani 1 1 d . . . . .
H25 H -0.2290 0.2978 0.2965 0.063 Uiso 1 1 calc R U . . .
C26 C -0.2528(14) 0.2009(14) 0.2729(11) 0.056(7) Uani 1 1 d . . . . .
H26 H -0.3003 0.1813 0.2557 0.067 Uiso 1 1 calc R U . . .
C27 C -0.2045(15) 0.1714(13) 0.2832(15) 0.071(10) Uani 1 1 d . . . . .
H27 H -0.2165 0.1267 0.2748 0.085 Uiso 1 1 calc R U . . .
C28 C -0.0757(12) 0.5131(12) 0.4009(9) 0.040(6) Uani 1 1 d . . . . .
H28 H -0.0593 0.5583 0.4106 0.048 Uiso 1 1 calc R U . . .
C29 C -0.1271(13) 0.4727(15) 0.4235(10) 0.053(7) Uani 1 1 d . . . . .
H29 H -0.1523 0.4839 0.4498 0.064 Uiso 1 1 calc R U . . .
C30 C -0.1301(12) 0.4131(13) 0.3967(10) 0.045(6) Uani 1 1 d . . . . .
H30 H -0.1593 0.3753 0.4036 0.054 Uiso 1 1 calc R U . . .
C31 C 0.0190(12) 0.6474(12) 0.2645(10) 0.041(6) Uani 1 1 d . . . . .
H31 H 0.0412 0.6792 0.2481 0.049 Uiso 1 1 calc R U . . .
C32 C -0.0506(13) 0.6282(12) 0.2712(11) 0.047(6) Uani 1 1 d . . . . .
H32 H -0.0845 0.6440 0.2612 0.056 Uiso 1 1 calc R U . . .
C33 C -0.0585(10) 0.5802(11) 0.2961(10) 0.039(6) Uani 1 1 d . U . . .
H33 H -0.1009 0.5572 0.3057 0.047 Uiso 1 1 calc R U . . .
C34 C 0.2901(13) 0.7797(11) 0.2864(12) 0.048(7) Uani 1 1 d . . . . .
H34 H 0.3334 0.8034 0.2785 0.058 Uiso 1 1 calc R U . . .
C35 C 0.2496(16) 0.8058(13) 0.3173(14) 0.065(9) Uani 1 1 d . . . . .
H35 H 0.2578 0.8494 0.3322 0.078 Uiso 1 1 calc R U . . .
C36 C 0.1927(12) 0.7505(11) 0.3209(11) 0.044(6) Uani 1 1 d . . . . .
H36 H 0.1573 0.7515 0.3411 0.053 Uiso 1 1 calc R U . . .
C37 C 0.4096(18) 0.6999(15) 0.1277(14) 0.072(10) Uani 1 1 d . . . . .
H37 H 0.4445 0.6958 0.1079 0.087 Uiso 1 1 calc R U . . .
C38 C 0.3651(17) 0.7312(17) 0.1180(14) 0.073(10) Uani 1 1 d . . . . .
H38 H 0.3629 0.7505 0.0904 0.087 Uiso 1 1 calc R U . . .
C39 C 0.3246(14) 0.7277(14) 0.1583(12) 0.054(7) Uani 1 1 d . . . . .
H39 H 0.2904 0.7457 0.1631 0.065 Uiso 1 1 calc R U . . .
C40 C 0.6488(18) 0.726(2) 0.245(3) 0.17(3) Uani 1 1 d . . . . .
H40 H 0.6938 0.7268 0.2550 0.203 Uiso 1 1 calc R U . . .
C41 C 0.636(2) 0.777(3) 0.228(4) 0.23(5) Uani 1 1 d . . . . .
H41 H 0.6684 0.8156 0.2255 0.277 Uiso 1 1 calc R U . . .
C42 C 0.5593(17) 0.7516(18) 0.218(2) 0.14(2) Uani 1 1 d . . . . .
H42 H 0.5330 0.7746 0.2081 0.169 Uiso 1 1 calc R U . . .
C43 C 0.7604(11) 0.5816(12) 0.2839(9) 0.036(5) Uani 1 1 d . . . . .
H43 H 0.7910 0.5602 0.2757 0.043 Uiso 1 1 calc R U . . .
C44 C 0.7770(12) 0.6398(14) 0.3251(11) 0.053(7) Uani 1 1 d . . . . .
H44 H 0.8190 0.6637 0.3504 0.064 Uiso 1 1 calc R U . . .
C45 C 0.7180(13) 0.6528(13) 0.3195(11) 0.054(7) Uani 1 1 d . . . . .
H45 H 0.7138 0.6899 0.3405 0.064 Uiso 1 1 calc R U . . .
C46 C 0.7179(13) 0.3823(12) 0.1163(9) 0.038(6) Uani 1 1 d . . . . .
H46 H 0.7163 0.3439 0.0929 0.046 Uiso 1 1 calc R U . . .
C47 C 0.7683(11) 0.4416(12) 0.1223(10) 0.042(6) Uani 1 1 d . . . . .
H47 H 0.8061 0.4521 0.1039 0.050 Uiso 1 1 calc R U . . .
C48 C 0.7509(11) 0.4847(11) 0.1629(10) 0.038(5) Uani 1 1 d . . . . .
H48 H 0.7764 0.5293 0.1770 0.046 Uiso 1 1 calc R U . . .
C49 C 0.6034(13) 0.1458(11) 0.1228(10) 0.040(6) Uani 1 1 d . . . . .
H49 H 0.5822 0.1006 0.1108 0.048 Uiso 1 1 calc R U . . .
C50 C 0.6751(12) 0.1828(11) 0.1387(11) 0.047(6) Uani 1 1 d . . . . .
H50 H 0.7119 0.1679 0.1398 0.056 Uiso 1 1 calc R U . . .
C51 C 0.6810(12) 0.2451(11) 0.1524(10) 0.039(6) Uani 1 1 d . . . . .
H51 H 0.7239 0.2809 0.1650 0.047 Uiso 1 1 calc R U . . .
C52 C 0.3634(13) -0.0211(12) 0.0544(10) 0.047(6) Uani 1 1 d . . . . .
H52 H 0.3276 -0.0602 0.0538 0.056 Uiso 1 1 calc R U . . .
C53 C 0.4043(12) -0.0132(11) 0.0141(9) 0.038(5) Uani 1 1 d . . . . .
H53 H 0.4031 -0.0437 -0.0173 0.046 Uiso 1 1 calc R U . . .
C54 C 0.4489(13) 0.0553(11) 0.0343(10) 0.038(5) Uani 1 1 d . . . . .
H54 H 0.4833 0.0779 0.0172 0.046 Uiso 1 1 calc R U . . .
C55 C 0.3182(13) -0.0797(13) 0.2364(13) 0.054(7) Uani 1 1 d . . . . .
H55 H 0.2990 -0.0982 0.2627 0.065 Uiso 1 1 calc R U . . .
C56 C 0.3687(14) -0.0939(13) 0.2110(12) 0.052(7) Uani 1 1 d . . . . .
H56 H 0.3901 -0.1226 0.2156 0.062 Uiso 1 1 calc R U . . .
C57 C 0.3812(12) -0.0518(11) 0.1743(12) 0.047(6) Uani 1 1 d . . . . .
H57 H 0.4129 -0.0489 0.1503 0.056 Uiso 1 1 calc R U . . .
C58 C 0.0812(13) -0.1050(12) 0.3046(11) 0.046(6) Uani 1 1 d . . . . .
H58 H 0.0497 -0.1087 0.3287 0.055 Uiso 1 1 calc R U . . .
C59 C 0.0913(13) -0.1541(11) 0.2702(13) 0.053(7) Uani 1 1 d . . . . .
H59 H 0.0664 -0.1984 0.2646 0.063 Uiso 1 1 calc R U . . .
C60 C 0.1447(13) -0.1263(11) 0.2453(12) 0.048(7) Uani 1 1 d . . . . .
H60 H 0.1635 -0.1489 0.2201 0.057 Uiso 1 1 calc R U . . .
C61 C 0.0644(18) 0.0756(13) 0.4642(11) 0.061(9) Uani 1 1 d . . . . .
H61 H 0.0506 0.1026 0.4900 0.073 Uiso 1 1 calc R U . . .
C62 C 0.0854(19) 0.0273(18) 0.4727(13) 0.076(10) Uani 1 1 d . . . . .
H62 H 0.0861 0.0140 0.5039 0.092 Uiso 1 1 calc R U . . .
C63 C 0.1049(14) 0.0029(14) 0.4263(12) 0.055(7) Uani 1 1 d . . . . .
H63 H 0.1237 -0.0291 0.4211 0.066 Uiso 1 1 calc R U . . .
C64 C -0.149(2) 0.132(2) 0.3856(19) 0.111(16) Uani 1 1 d . . . . .
H64 H -0.1820 0.1500 0.3804 0.133 Uiso 1 1 calc R U . . .
C65 C -0.159(3) 0.082(3) 0.411(3) 0.19(4) Uani 1 1 d . . . . .
H65 H -0.1970 0.0601 0.4257 0.228 Uiso 1 1 calc R U . . .
C66 C -0.093(2) 0.076(2) 0.408(2) 0.13(2) Uani 1 1 d . . . . .
H66 H -0.0821 0.0447 0.4205 0.153 Uiso 1 1 calc R U . . .
C67 C -0.1361(13) 0.1855(13) 0.1312(12) 0.057(8) Uani 1 1 d . . . . .
H67 H -0.1515 0.2127 0.1162 0.068 Uiso 1 1 calc R U . . .
C68 C -0.1728(15) 0.1192(12) 0.1212(12) 0.057(8) Uani 1 1 d . . . . .
H68 H -0.2172 0.0937 0.0994 0.068 Uiso 1 1 calc R U . . .
C69 C -0.1311(13) 0.0996(12) 0.1492(15) 0.069(10) Uani 1 1 d . . . . .
H69 H -0.1412 0.0566 0.1487 0.082 Uiso 1 1 calc R U . . .
C70 C -0.0663(11) 0.4338(10) 0.1977(8) 0.030(5) Uani 1 1 d . . . . .
H70 H -0.0571 0.4768 0.1986 0.036 Uiso 1 1 calc R U . . .
C71 C -0.1319(11) 0.3886(11) 0.2047(9) 0.036(5) Uani 1 1 d . . . . .
H71 H -0.1734 0.3954 0.2100 0.043 Uiso 1 1 calc R U . . .
C72 C -0.1193(11) 0.3334(10) 0.2017(9) 0.029(5) Uani 1 1 d . . . . .
H72 H -0.1520 0.2949 0.2052 0.035 Uiso 1 1 calc R U . . .
C73 C 0.1633(14) 0.5862(13) 0.1243(12) 0.052(7) Uani 1 1 d . . . . .
H73 H 0.2001 0.6125 0.1111 0.063 Uiso 1 1 calc R U . . .
C74 C 0.1007(18) 0.5954(17) 0.1321(16) 0.081(12) Uani 1 1 d . . . . .
H74 H 0.0885 0.6293 0.1268 0.097 Uiso 1 1 calc R U . . .
C75 C 0.0605(16) 0.5438(14) 0.1492(14) 0.064(9) Uani 1 1 d . . . . .
H75 H 0.0142 0.5355 0.1551 0.077 Uiso 1 1 calc R U . . .
C76 C 0.3558(12) 0.5285(13) 0.0308(10) 0.044(6) Uani 1 1 d . . . . .
H76 H 0.3974 0.5301 0.0180 0.053 Uiso 1 1 calc R U . . .
C77 C 0.3038(13) 0.5416(14) 0.0057(9) 0.049(7) Uani 1 1 d . . . . .
H77 H 0.3029 0.5546 -0.0257 0.059 Uiso 1 1 calc R U . . .
C78 C 0.2519(13) 0.5309(12) 0.0378(9) 0.042(6) Uani 1 1 d . . . . .
H78 H 0.2079 0.5338 0.0300 0.050 Uiso 1 1 calc R U . . .
C79 C 0.5787(10) 0.4928(12) 0.0975(9) 0.034(5) Uani 1 1 d . U . . .
H79 H 0.6137 0.4756 0.0951 0.041 Uiso 1 1 calc R U . . .
C80 C 0.5880(13) 0.5552(12) 0.0983(10) 0.044(6) Uani 1 1 d . . . . .
H80 H 0.6300 0.5882 0.0973 0.053 Uiso 1 1 calc R U . . .
C81 C 0.5232(12) 0.5589(11) 0.1008(9) 0.034(5) Uani 1 1 d . . . . .
H81 H 0.5133 0.5957 0.1018 0.041 Uiso 1 1 calc R U . . .
C82 C 0.4741(12) 0.2206(10) 0.0152(9) 0.035(5) Uani 1 1 d . . . . .
H82 H 0.4583 0.1757 0.0009 0.042 Uiso 1 1 calc R U . . .
C83 C 0.5360(12) 0.2675(11) 0.0063(9) 0.040(6) Uani 1 1 d . . . . .
H83 H 0.5691 0.2606 -0.0144 0.048 Uiso 1 1 calc R U . . .
C84 C 0.5354(11) 0.3246(12) 0.0352(9) 0.040(6) Uani 1 1 d . . . . .
H84 H 0.5698 0.3653 0.0380 0.048 Uiso 1 1 calc R U . . .
C85 C 0.2247(12) 0.0388(10) -0.0164(10) 0.041(6) Uani 1 1 d . . . . .
H85 H 0.1856 0.0008 -0.0199 0.049 Uiso 1 1 calc R U . . .
C86 C 0.2626(12) 0.0524(11) -0.0568(9) 0.040(6) Uani 1 1 d . . . . .
H86 H 0.2573 0.0253 -0.0912 0.048 Uiso 1 1 calc R U . . .
C87 C 0.3111(14) 0.1171(12) -0.0334(10) 0.048(7) Uani 1 1 d . . . . .
H87 H 0.3416 0.1420 -0.0516 0.057 Uiso 1 1 calc R U . . .
C88 C 0.0980(13) -0.0593(10) 0.1251(9) 0.038(5) Uani 1 1 d . . . . .
H88 H 0.0626 -0.0807 0.1421 0.045 Uiso 1 1 calc R U . . .
C89 C 0.1266(12) -0.0901(10) 0.0882(10) 0.039(6) Uani 1 1 d . . . . .
H89 H 0.1149 -0.1346 0.0745 0.047 Uiso 1 1 calc R U . . .
C90 C 0.1781(12) -0.0392(11) 0.0753(10) 0.041(6) Uani 1 1 d . . . . .
H90 H 0.2091 -0.0439 0.0518 0.049 Uiso 1 1 calc R U . . .
C91 C -0.0679(12) 0.0328(12) 0.2443(11) 0.046(6) Uani 1 1 d . . . . .
H91 H -0.1053 0.0446 0.2541 0.055 Uiso 1 1 calc R U . . .
C92 C -0.0554(13) -0.0179(13) 0.2540(11) 0.048(6) Uani 1 1 d . . . . .
H92 H -0.0793 -0.0450 0.2737 0.058 Uiso 1 1 calc R U . . .
C93 C 0.0005(15) -0.0211(12) 0.2283(12) 0.056(8) Uani 1 1 d . . . . .
H93 H 0.0196 -0.0528 0.2265 0.067 Uiso 1 1 calc R U . . .
C94 C 0.1139(14) 0.1909(12) 1.0464(12) 0.060(9) Uani 1 1 d . U . . .
H94A H 0.1476 0.1702 1.0489 0.072 Uiso 1 1 calc R U . . .
H94B H 0.1209 0.2212 1.0816 0.072 Uiso 1 1 calc R U . . .
C95 C 0.0385(18) 0.1381(16) 1.0349(15) 0.080(10) Uani 1 1 d . . . . .
H95A H 0.0045 0.1580 1.0437 0.097 Uiso 1 1 calc R U . . .
H95B H 0.0251 0.1136 0.9969 0.097 Uiso 1 1 calc R U . . .
C96 C 0.0387(15) 0.0931(15) 1.0699(12) 0.061(8) Uani 1 1 d . . . . .
H96A H 0.0725 0.0731 1.0606 0.073 Uiso 1 1 calc R U . . .
H96B H 0.0537 0.1182 1.1078 0.073 Uiso 1 1 calc R U . . .
C97 C -0.0290(16) 0.045(2) 1.0620(15) 0.119(19) Uani 1 1 d . . . . .
H97A H -0.0533 0.0575 1.0901 0.178 Uiso 1 1 calc R U . . .
H97B H -0.0248 0.0046 1.0631 0.178 Uiso 1 1 calc R U . . .
H97C H -0.0556 0.0390 1.0274 0.178 Uiso 1 1 calc R U . . .
C98 C 0.1193(19) 0.1885(16) 0.9486(11) 0.069(9) Uani 1 1 d . . . . .
H98A H 0.0682 0.1654 0.9373 0.083 Uiso 1 1 calc R U . . .
H98B H 0.1347 0.2166 0.9255 0.083 Uiso 1 1 calc R U . . .
C99 C 0.1507(18) 0.1420(15) 0.9377(14) 0.071(9) Uani 1 1 d . . . . .
H99A H 0.1295 0.1089 0.9554 0.085 Uiso 1 1 calc R U . . .
H99B H 0.2011 0.1632 0.9533 0.085 Uiso 1 1 calc R U . . .
C100 C 0.1421(17) 0.1094(13) 0.8779(12) 0.063(8) Uani 1 1 d . . . . .
H10A H 0.1485 0.0687 0.8737 0.076 Uiso 1 1 calc R U . . .
H10B H 0.0939 0.0993 0.8602 0.076 Uiso 1 1 calc R U . . .
C101 C 0.1938(16) 0.1504(14) 0.8500(12) 0.062(8) Uani 1 1 d . . . . .
H10C H 0.1868 0.1903 0.8530 0.093 Uiso 1 1 calc R U . . .
H10D H 0.1858 0.1271 0.8124 0.093 Uiso 1 1 calc R U . . .
H10E H 0.2416 0.1600 0.8667 0.093 Uiso 1 1 calc R U . . .
C102 C 0.204(2) 0.2697(19) 1.0209(11) 0.078(11) Uani 1 1 d . . . . .
H10F H 0.2306 0.2416 1.0134 0.093 Uiso 1 1 calc R U . . .
H10G H 0.2133 0.2879 1.0599 0.093 Uiso 1 1 calc R U . . .
C103 C 0.238(2) 0.3284(15) 0.9956(14) 0.091(14) Uani 1 1 d . . . . .
H10H H 0.2160 0.3146 0.9576 0.109 Uiso 1 1 calc R U . . .
H10I H 0.2258 0.3645 1.0136 0.109 Uiso 1 1 calc R U . . .
C104 C 0.317(3) 0.3514(16) 1.0004(14) 0.15(3) Uani 1 1 d . . . . .
H10J H 0.3345 0.3933 0.9932 0.174 Uiso 1 1 calc R U . . .
H10K H 0.3381 0.3573 1.0372 0.174 Uiso 1 1 calc R U . . .
C105 C 0.339(3) 0.3062(17) 0.9632(13) 0.15(3) Uani 1 1 d . . . . .
H10L H 0.3375 0.3149 0.9286 0.218 Uiso 1 1 calc R U . . .
H10M H 0.3064 0.2624 0.9589 0.218 Uiso 1 1 calc R U . . .
H10N H 0.3859 0.3116 0.9774 0.218 Uiso 1 1 calc R U . . .
C106 C 0.0869(18) 0.2703(15) 1.0071(12) 0.067(9) Uani 1 1 d D . . . .
H10O H 0.0380 0.2404 0.9923 0.081 Uiso 1 1 calc R U . . .
H10P H 0.1009 0.2979 0.9835 0.081 Uiso 1 1 calc R U . . .
C107 C 0.089(2) 0.3147(19) 1.0646(12) 0.103(16) Uani 1 1 d D . . . .
C108 C 0.020(3) 0.329(4) 1.062(4) 0.09(3) Uiso 0.5 1 d D . P A 1
C109 C 0.035(5) 0.390(3) 1.041(3) 0.12(2) Uiso 0.5 1 d D . P A 1
C908 C 0.036(3) 0.348(3) 1.060(2) 0.047(14) Uiso 0.5 1 d D . P A 2
C909 C 0.054(5) 0.386(4) 1.018(4) 0.12(2) Uiso 0.5 1 d D . P A 2
N64 N 0.556(2) 0.322(2) 0.4536(16) 0.056(13) Uiso 0.5 1 d D . P B 3
C110 C 0.495(3) 0.306(4) 0.412(2) 0.07(2) Uiso 0.5 1 d D . P B 3
C111 C 0.457(4) 0.352(4) 0.435(3) 0.10(2) Uiso 0.5 1 d D . P B 3
C112 C 0.404(4) 0.354(4) 0.390(3) 0.08(2) Uiso 0.5 1 d D . P B 3
C113 C 0.367(6) 0.399(5) 0.414(4) 0.13(4) Uiso 0.5 1 d D . P B 3
C114 C 0.528(4) 0.287(3) 0.492(3) 0.10(2) Uiso 0.5 1 d D . P B 3
C115 C 0.532(5) 0.226(3) 0.506(4) 0.11(3) Uiso 0.5 1 d D . P B 3
C116 C 0.480(3) 0.163(4) 0.515(4) 0.11(3) Uiso 0.5 1 d D . P B 3
C117 C 0.524(4) 0.123(3) 0.527(3) 0.10(2) Uiso 0.5 1 d D . P B 3
C118 C 0.586(3) 0.283(4) 0.417(2) 0.08(2) Uiso 0.5 1 d D . P B 3
C119 C 0.640(3) 0.259(3) 0.4412(19) 0.070(17) Uiso 0.5 1 d D . P B 3
C120 C 0.681(4) 0.240(4) 0.398(3) 0.10(3) Uiso 0.5 1 d D . P B 3
C121 C 0.704(4) 0.187(3) 0.411(3) 0.09(2) Uiso 0.5 1 d D . P B 3
C122 C 0.615(3) 0.381(3) 0.487(2) 0.063(16) Uiso 0.5 1 d D . P B 3
C123 C 0.644(3) 0.406(3) 0.440(2) 0.077(19) Uiso 0.5 1 d D . P B 3
C124 C 0.720(4) 0.457(4) 0.463(4) 0.14(3) Uiso 0.5 1 d D . P B 3
C125 C 0.739(6) 0.527(5) 0.499(4) 0.14(3) Uiso 0.5 1 d D . P B 3
N964 N 0.547(2) 0.295(2) 0.4534(17) 0.057(13) Uiso 0.5 1 d D . P C 4
C910 C 0.512(4) 0.323(5) 0.421(4) 0.14(5) Uiso 0.5 1 d D . P C 4
C911 C 0.441(3) 0.310(3) 0.443(3) 0.073(18) Uiso 0.5 1 d D . P C 4
C912 C 0.454(7) 0.383(3) 0.455(4) 0.15(5) Uiso 0.5 1 d D . P C 4
C913 C 0.419(7) 0.394(5) 0.405(5) 0.16(5) Uiso 0.5 1 d D . P C 4
C914 C 0.501(3) 0.248(3) 0.478(2) 0.08(2) Uiso 0.5 1 d D . P C 4
C915 C 0.473(4) 0.174(3) 0.458(2) 0.09(2) Uiso 0.5 1 d D . P C 4
C916 C 0.455(4) 0.140(4) 0.503(3) 0.08(2) Uiso 0.5 1 d D . P C 4
C917 C 0.409(7) 0.170(7) 0.536(4) 0.20(6) Uiso 0.5 1 d D . P C 4
C918 C 0.584(4) 0.257(3) 0.423(3) 0.08(2) Uiso 0.5 1 d D . P C 4
C919 C 0.624(6) 0.218(8) 0.395(4) 0.28(10) Uiso 0.5 1 d D . P C 4
C920 C 0.677(7) 0.212(10) 0.438(7) 0.39(16) Uiso 0.5 1 d D . P C 4
C921 C 0.749(4) 0.228(5) 0.420(4) 0.12(3) Uiso 0.5 1 d D . P C 4
C922 C 0.595(3) 0.353(2) 0.4950(19) 0.050(13) Uiso 0.5 1 d D . P C 4
C923 C 0.642(4) 0.416(3) 0.483(4) 0.11(3) Uiso 0.5 1 d D . P C 4
C924 C 0.704(3) 0.483(3) 0.498(3) 0.09(2) Uiso 0.5 1 d D . P C 4
C925 C 0.682(6) 0.531(5) 0.537(4) 0.13(3) Uiso 0.5 1 d D . P C 4
C126 C 0.279(3) 0.015(2) 0.7938(19) 0.110(14) Uiso 1 1 d . . . . .
C127 C 0.352(3) 0.043(3) 0.821(2) 0.123(16) Uiso 1 1 d . . . . .
C128 C 0.392(3) 0.111(3) 0.840(2) 0.116(15) Uiso 1 1 d . . . . .
C129 C 0.456(2) 0.136(2) 0.8760(18) 0.098(12) Uiso 1 1 d . . . . .
C130 C 0.486(2) 0.1007(19) 0.8917(15) 0.082(10) Uiso 1 1 d . . . . .
C131 C 0.446(3) 0.035(3) 0.888(2) 0.129(17) Uiso 1 1 d . . . . .
C132 C 0.385(3) 0.002(2) 0.846(2) 0.112(15) Uiso 1 1 d . . . . .
C133 C 0.692(2) 0.085(3) 0.519(3) 0.22(3) Uiso 1 1 d D . . . .
C134 C 0.769(2) 0.099(2) 0.544(3) 0.17(2) Uiso 1 1 d D . . . .
C135 C 0.8180(19) 0.166(2) 0.539(2) 0.141(19) Uiso 1 1 d D . . . .
C136 C 0.8950(18) 0.1782(19) 0.561(2) 0.135(18) Uiso 1 1 d D . . . .
C137 C 0.944(2) 0.248(2) 0.565(3) 0.18(3) Uiso 1 1 d D . . . .
C138 C 1.0212(19) 0.257(2) 0.587(2) 0.15(2) Uiso 1 1 d D . . . .
C139 C 0.773(3) 0.685(3) 0.194(3) 0.19(3) Uiso 1 1 d D . . . .
C140 C 0.832(3) 0.681(2) 0.1635(19) 0.140(19) Uiso 1 1 d D . . . .
C141 C 0.822(2) 0.628(2) 0.1191(17) 0.111(14) Uiso 1 1 d D . . . .
C142 C 0.881(3) 0.621(3) 0.101(3) 0.16(2) Uiso 1 1 d D . . . .
C143 C 0.948(3) 0.671(3) 0.119(3) 0.20(3) Uiso 1 1 d D . . . .
C144 C 0.957(2) 0.728(3) 0.158(3) 0.19(3) Uiso 1 1 d D . . . .
C145 C 0.898(3) 0.734(3) 0.179(3) 0.19(3) Uiso 1 1 d D . . . .
C146 C 0.825(2) 0.233(2) 0.8810(17) 0.104(13) Uiso 1 1 d D . . . .
C147 C 0.814(3) 0.249(3) 0.9383(19) 0.14(2) Uiso 1 1 d D . . . .
C148 C 0.762(3) 0.194(3) 0.944(2) 0.139(19) Uiso 1 1 d D . . . .
C149 C 0.736(3) 0.204(3) 0.993(2) 0.18(3) Uiso 1 1 d D . . . .
C150 C 0.780(3) 0.259(3) 1.0330(16) 0.130(17) Uiso 1 1 d D . . . .
C151 C 0.833(3) 0.310(2) 1.023(2) 0.14(2) Uiso 1 1 d D . . . .
C152 C 0.844(5) 0.313(3) 0.971(2) 0.23(4) Uiso 1 1 d D . . . .
C153 C 0.345(4) 0.161(7) 0.627(7) 0.45(9) Uiso 1 1 d D . . . .
C154 C 0.280(5) 0.097(5) 0.601(5) 0.42(9) Uiso 1 1 d D . . . .
C155 C 0.212(4) 0.112(4) 0.599(2) 0.23(4) Uiso 1 1 d D . . . .
C156 C 0.193(4) 0.121(4) 0.656(3) 0.23(4) Uiso 1 1 d D . . . .
C157 C 0.141(4) 0.157(4) 0.660(3) 0.31(6) Uiso 1 1 d D . . . .
C158 C 0.074(4) 0.115(5) 0.616(4) 0.26(4) Uiso 1 1 d D . . . .
C159 C 0.455(4) 0.980(4) 0.377(4) 0.11(3) Uiso 0.5 1 d D . P D 5
C160 C 0.529(4) 0.977(4) 0.374(3) 0.64(18) Uiso 0.5 1 d D . P D 5
C161 C 0.577(5) 1.041(3) 0.364(4) 0.18(5) Uiso 0.5 1 d D . P D 5
C162 C 0.616(4) 1.022(4) 0.318(4) 0.11(3) Uiso 0.5 1 d D . P D 5
C163 C 0.579(8) 0.948(4) 0.292(6) 0.36(15) Uiso 0.5 1 d D . P D 5
C164 C 0.521(5) 0.921(3) 0.324(4) 0.14(3) Uiso 0.5 1 d D . P D 5
C165 C 0.456(6) 0.979(7) 0.413(5) 0.18(6) Uiso 0.5 1 d D . P E 6
C166 C 0.492(4) 0.943(4) 0.374(4) 0.64(18) Uiso 0.5 1 d D . P E 6
C167 C 0.490(6) 0.965(7) 0.322(3) 0.19(6) Uiso 0.5 1 d D . P E 6
C168 C 0.568(7) 0.996(7) 0.314(4) 0.20(6) Uiso 0.5 1 d D . P E 6
C169 C 0.617(5) 0.987(9) 0.359(6) 0.38(15) Uiso 0.5 1 d D . P E 6
C170 C 0.570(5) 0.965(5) 0.400(3) 0.14(3) Uiso 0.5 1 d D . P E 6


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.895(14) . ?
Cu1 N16 1.974(17) . ?
Cu1 O8 1.986(13) . ?
Cu1 N1 2.014(18) . ?
Cu2 O1 1.941(14) . ?
Cu2 O2 1.965(12) . ?
Cu2 N3 1.984(18) . ?
Cu2 N2 1.996(17) . ?
Cu3 O3 1.886(13) . ?
Cu3 O2 1.901(14) . ?
Cu3 N5 1.976(18) . ?
Cu3 N4 1.995(19) . ?
Cu4 O3 1.934(13) . ?
Cu4 O4 1.958(14) . ?
Cu4 N6 1.981(18) . ?
Cu4 N7 2.013(17) . ?
Cu4 O15 2.438(13) . ?
Cu5 O4 1.911(13) . ?
Cu5 O5 1.939(13) . ?
Cu5 N9 1.964(17) . ?
Cu5 N8 2.006(18) . ?
Cu6 O6 1.924(13) . ?
Cu6 O5 1.947(14) . ?
Cu6 N11 1.977(19) . ?
Cu6 N10 1.983(17) . ?
Cu7 O7 1.908(14) . ?
Cu7 O6 1.936(13) . ?
Cu7 N12 1.999(17) . ?
Cu7 N13 1.999(19) . ?
Cu8 O7 1.895(13) . ?
Cu8 O8 1.906(13) . ?
Cu8 N14 1.942(18) . ?
Cu8 N15 2.003(18) . ?
Cu9 O9 1.896(15) . ?
Cu9 O22 1.901(15) . ?
Cu9 N44 1.98(2) . ?
Cu9 N17 2.00(2) . ?
Cu10 O10 1.910(14) . ?
Cu10 O9 1.929(14) . ?
Cu10 N18 1.95(2) . ?
Cu10 N19 1.964(18) . ?
Cu11 O10 1.895(13) . ?
Cu11 O11 1.905(12) . ?
Cu11 N21 1.940(18) . ?
Cu11 N20 1.951(16) . ?
Cu12 O11 1.889(12) . ?
Cu12 O12 1.951(13) . ?
Cu12 N23 1.958(19) . ?
Cu12 N22 1.976(18) . ?
Cu13 O12 1.890(15) . ?
Cu13 O13 1.930(13) . ?
Cu13 N24 1.965(18) . ?
Cu13 N25 1.966(19) . ?
Cu14 O14 1.906(13) . ?
Cu14 N27 1.91(2) . ?
Cu14 O13 1.922(14) . ?
Cu14 N26 1.97(2) . ?
Cu15 O15 1.904(13) . ?
Cu15 O14 1.913(13) . ?
Cu15 N28 1.92(2) . ?
Cu15 N29 1.937(18) . ?
Cu16 O15 1.918(13) . ?
Cu16 N31 1.926(17) . ?
Cu16 O16 1.927(13) . ?
Cu16 N30 1.954(18) . ?
Cu17 O16 1.920(13) . ?
Cu17 O17 1.927(14) . ?
Cu17 N33 1.946(16) . ?
Cu17 N32 1.976(18) . ?
Cu18 O17 1.932(14) . ?
Cu18 O18 1.949(14) . ?
Cu18 N35 1.950(17) . ?
Cu18 N34 1.963(17) . ?
Cu19 O18 1.926(14) . ?
Cu19 O19 1.927(14) . ?
Cu19 N36 1.959(18) . ?
Cu19 N37 1.963(19) . ?
Cu20 O20 1.901(13) . ?
Cu20 O19 1.934(14) . ?
Cu20 N38 1.953(17) . ?
Cu20 N39 1.994(18) . ?
Cu21 O21 1.911(13) . ?
Cu21 O20 1.945(14) . ?
Cu21 N41 1.961(19) . ?
Cu21 N40 1.972(17) . ?
Cu22 O21 1.919(13) . ?
Cu22 N43 1.92(2) . ?
Cu22 O22 1.941(15) . ?
Cu22 N42 1.95(2) . ?
Cu23 O23 1.915(14) . ?
Cu23 O31 1.935(13) . ?
Cu23 N45 1.941(17) . ?
Cu23 N62 1.946(18) . ?
Cu24 O24 1.899(14) . ?
Cu24 O23 1.940(14) . ?
Cu24 N47 1.970(16) . ?
Cu24 N46 1.971(19) . ?
Cu25 O24 1.943(13) . ?
Cu25 O25 1.944(13) . ?
Cu25 N49 1.995(17) . ?
Cu25 N48 1.995(16) . ?
Cu26 O25 1.916(13) . ?
Cu26 O26 1.940(14) . ?
Cu26 N51 1.952(18) . ?
Cu26 N50 1.956(17) . ?
Cu27 O26 1.903(14) . ?
Cu27 O27 1.927(14) . ?
Cu27 N52 1.932(17) . ?
Cu27 N53 1.985(18) . ?
Cu28 O28 1.947(14) . ?
Cu28 N54 1.959(17) . ?
Cu28 O27 1.972(13) . ?
Cu28 N55 1.993(17) . ?
Cu28 O16 2.355(13) . ?
Cu29 O28 1.889(13) . ?
Cu29 O29 1.908(13) . ?
Cu29 N57 1.921(18) . ?
Cu29 N56 1.989(17) . ?
Cu30 O30 1.891(14) . ?
Cu30 O29 1.901(14) . ?
Cu30 N58 1.983(16) . ?
Cu30 N59 1.993(18) . ?
Cu31 O30 1.954(14) . ?
Cu31 O31 1.954(13) . ?
Cu31 N60 1.971(19) . ?
Cu31 N61 1.992(18) . ?
Cu31 O20 2.361(14) . ?
P1 O35 1.490(16) . ?
P1 O32 1.497(14) . ?
P1 O33 1.527(13) . ?
P1 O34 1.627(19) . ?
N1 C3 1.37(3) . ?
N1 N2 1.39(3) . ?
N2 C1 1.32(3) . ?
N3 C6 1.34(3) . ?
N3 N4 1.38(2) . ?
N4 C4 1.32(3) . ?
N5 N6 1.34(2) . ?
N5 C9 1.35(3) . ?
N6 C7 1.35(3) . ?
N7 C12 1.32(3) . ?
N7 N8 1.38(2) . ?
N8 C10 1.34(3) . ?
N9 C15 1.35(2) . ?
N9 N10 1.36(2) . ?
N10 C13 1.35(3) . ?
N11 C18 1.34(3) . ?
N11 N12 1.39(2) . ?
N12 C16 1.35(3) . ?
N13 C21 1.32(3) . ?
N13 N14 1.38(2) . ?
N14 C19 1.36(3) . ?
N15 C24 1.31(3) . ?
N15 N16 1.37(2) . ?
N16 C22 1.38(3) . ?
N17 C27 1.27(3) . ?
N17 N18 1.39(3) . ?
N18 C25 1.34(3) . ?
N19 C30 1.28(3) . ?
N19 N20 1.38(2) . ?
N20 C28 1.34(3) . ?
N21 C33 1.33(3) . ?
N21 N22 1.37(3) . ?
N22 C31 1.34(3) . ?
N23 C36 1.31(3) . ?
N23 N24 1.34(3) . ?
N24 C34 1.35(3) . ?
N25 C39 1.33(3) . ?
N25 N26 1.38(2) . ?
N26 C37 1.31(3) . ?
N27 C42 1.34(4) . ?
N27 N28 1.39(3) . ?
N28 C40 1.39(4) . ?
N29 N30 1.34(2) . ?
N29 C45 1.36(3) . ?
N30 C43 1.37(3) . ?
N31 N32 1.36(2) . ?
N31 C48 1.36(3) . ?
N32 C46 1.32(3) . ?
N33 C51 1.31(3) . ?
N33 N34 1.35(2) . ?
N34 C49 1.36(3) . ?
N35 C54 1.34(3) . ?
N35 N36 1.34(2) . ?
N36 C52 1.34(3) . ?
N37 C57 1.34(3) . ?
N37 N38 1.35(3) . ?
N38 C55 1.36(3) . ?
N39 C60 1.29(3) . ?
N39 N40 1.33(3) . ?
N40 C58 1.37(3) . ?
N41 C63 1.37(3) . ?
N41 N42 1.37(3) . ?
N42 C61 1.36(3) . ?
N43 N44 1.34(3) . ?
N43 C66 1.35(4) . ?
N44 C64 1.32(4) . ?
N45 N46 1.36(3) . ?
N45 C69 1.37(3) . ?
N46 C67 1.33(3) . ?
N47 C72 1.33(2) . ?
N47 N48 1.37(2) . ?
N48 C70 1.34(2) . ?
N49 C75 1.33(3) . ?
N49 N50 1.40(2) . ?
N50 C73 1.36(3) . ?
N51 C78 1.35(3) . ?
N51 N52 1.39(2) . ?
N52 C76 1.34(3) . ?
N53 C81 1.33(3) . ?
N53 N54 1.36(2) . ?
N54 C79 1.37(2) . ?
N55 N56 1.31(2) . ?
N55 C84 1.35(2) . ?
N56 C82 1.34(3) . ?
N57 N58 1.35(2) . ?
N57 C87 1.36(3) . ?
N58 C85 1.34(3) . ?
N59 C90 1.32(3) . ?
N59 N60 1.38(2) . ?
N60 C88 1.33(3) . ?
N61 N62 1.36(3) . ?
N61 C93 1.37(3) . ?
N62 C91 1.39(3) . ?
N63 C102 1.37(4) . ?
N63 C98 1.49(3) . ?
N63 C106 1.51(3) . ?
N63 C94 1.56(4) . ?
C1 C2 1.35(3) . ?
C2 C3 1.39(4) . ?
C4 C5 1.37(3) . ?
C5 C6 1.40(3) . ?
C7 C8 1.39(3) . ?
C8 C9 1.42(4) . ?
C10 C11 1.39(4) . ?
C11 C12 1.29(4) . ?
C13 C14 1.41(3) . ?
C14 C15 1.41(3) . ?
C16 C17 1.38(4) . ?
C17 C18 1.34(4) . ?
C19 C20 1.36(3) . ?
C20 C21 1.36(3) . ?
C22 C23 1.41(3) . ?
C23 C24 1.39(3) . ?
C25 C26 1.35(4) . ?
C26 C27 1.42(4) . ?
C28 C29 1.41(4) . ?
C29 C30 1.35(4) . ?
C31 C32 1.37(3) . ?
C32 C33 1.37(3) . ?
C34 C35 1.38(3) . ?
C35 C36 1.41(4) . ?
C37 C38 1.38(4) . ?
C38 C39 1.38(4) . ?
C40 C41 1.41(6) . ?
C41 C42 1.44(5) . ?
C43 C44 1.41(4) . ?
C44 C45 1.34(4) . ?
C46 C47 1.35(3) . ?
C47 C48 1.42(3) . ?
C49 C50 1.37(3) . ?
C50 C51 1.35(3) . ?
C52 C53 1.40(3) . ?
C53 C54 1.44(3) . ?
C55 C56 1.36(3) . ?
C56 C57 1.48(4) . ?
C58 C59 1.35(4) . ?
C59 C60 1.35(3) . ?
C61 C62 1.37(4) . ?
C62 C63 1.35(4) . ?
C64 C65 1.41(5) . ?
C65 C66 1.40(5) . ?
C67 C68 1.38(4) . ?
C68 C69 1.33(4) . ?
C70 C71 1.43(3) . ?
C71 C72 1.36(3) . ?
C73 C74 1.39(4) . ?
C74 C75 1.38(4) . ?
C76 C77 1.36(3) . ?
C77 C78 1.39(3) . ?
C79 C80 1.37(3) . ?
C80 C81 1.36(3) . ?
C82 C83 1.42(3) . ?
C83 C84 1.35(3) . ?
C85 C86 1.38(3) . ?
C86 C87 1.41(3) . ?
C88 C89 1.35(3) . ?
C89 C90 1.40(3) . ?
C91 C92 1.35(4) . ?
C92 C93 1.39(4) . ?
C94 C95 1.54(4) . ?
C95 C96 1.53(5) . ?
C96 C97 1.40(4) . ?
C98 C99 1.41(4) . ?
C99 C100 1.52(4) . ?
C100 C101 1.51(4) . ?
C102 C103 1.60(5) . ?
C103 C104 1.49(7) . ?
C104 C105 1.46(7) . ?
C106 C107 1.58(4) . ?
C107 C908 1.54(2) . ?
C107 C108 1.54(2) . ?
C108 C109 1.56(2) . ?
C908 C909 1.54(2) . ?
N64 C110 1.45(2) . ?
N64 C122 1.45(2) . ?
N64 C114 1.46(2) . ?
N64 C118 1.47(2) . ?
C110 C111 1.54(2) . ?
C111 C112 1.54(2) . ?
C112 C113 1.54(2) . ?
C114 C115 1.55(2) . ?
C115 C116 1.55(2) . ?
C116 C117 1.54(2) . ?
C118 C119 1.53(2) . ?
C119 C120 1.54(2) . ?
C120 C121 1.54(2) . ?
C122 C123 1.55(2) . ?
C123 C124 1.54(2) . ?
C124 C125 1.54(2) . ?
N964 C918 1.45(2) . ?
N964 C922 1.45(2) . ?
N964 C914 1.47(2) . ?
N964 C910 1.47(2) . ?
C910 C911 1.55(2) . ?
C911 C912 1.55(2) . ?
C912 C913 1.54(2) . ?
C914 C915 1.54(2) . ?
C915 C916 1.54(2) . ?
C916 C917 1.55(2) . ?
C918 C919 1.54(2) . ?
C919 C920 1.54(2) . ?
C920 C921 1.54(2) . ?
C922 C923 1.54(2) . ?
C923 C924 1.54(2) . ?
C924 C925 1.54(2) . ?
C126 C127 1.45(6) . ?
C127 C128 1.41(6) . ?
C127 C132 1.56(6) . ?
C128 C129 1.38(6) . ?
C129 C130 1.29(5) . ?
C130 C131 1.41(6) . ?
C131 C132 1.42(6) . ?
C133 C134 1.54(2) . ?
C134 C135 1.55(2) . ?
C135 C136 1.530(19) . ?
C136 C137 1.53(2) . ?
C137 C138 1.54(2) . ?
C139 C140 1.51(2) . ?
C140 C141 1.397(19) . ?
C140 C145 1.40(2) . ?
C141 C142 1.39(2) . ?
C142 C143 1.39(2) . ?
C143 C144 1.39(2) . ?
C144 C145 1.39(2) . ?
C146 C147 1.50(2) . ?
C147 C148 1.38(2) . ?
C147 C152 1.39(2) . ?
C148 C149 1.40(2) . ?
C149 C150 1.37(2) . ?
C150 C151 1.38(2) . ?
C151 C152 1.39(2) . ?
C153 C154 1.54(2) . ?
C154 C155 1.54(2) . ?
C155 C156 1.54(2) . ?
C156 C157 1.54(2) . ?
C157 C158 1.53(2) . ?
C159 C160 1.53(2) . ?
C160 C164 1.547(19) . ?
C160 C161 1.548(19) . ?
C161 C162 1.549(19) . ?
C162 C163 1.547(18) . ?
C163 C164 1.544(18) . ?
C165 C166 1.54(2) . ?
C166 C167 1.543(18) . ?
C166 C170 1.548(19) . ?
C167 C168 1.542(18) . ?
C168 C169 1.55(2) . ?
C169 C170 1.549(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N16 174.2(7) . . ?
O1 Cu1 O8 89.4(6) . . ?
N16 Cu1 O8 85.3(6) . . ?
O1 Cu1 N1 83.5(6) . . ?
N16 Cu1 N1 101.3(7) . . ?
O8 Cu1 N1 166.9(6) . . ?
O1 Cu2 O2 90.3(5) . . ?
O1 Cu2 N3 174.9(7) . . ?
O2 Cu2 N3 85.5(6) . . ?
O1 Cu2 N2 84.1(6) . . ?
O2 Cu2 N2 168.2(7) . . ?
N3 Cu2 N2 99.4(7) . . ?
O3 Cu3 O2 91.0(6) . . ?
O3 Cu3 N5 87.2(7) . . ?
O2 Cu3 N5 170.1(7) . . ?
O3 Cu3 N4 176.7(7) . . ?
O2 Cu3 N4 85.7(7) . . ?
N5 Cu3 N4 96.0(8) . . ?
O3 Cu4 O4 90.9(6) . . ?
O3 Cu4 N6 85.3(6) . . ?
O4 Cu4 N6 172.2(7) . . ?
O3 Cu4 N7 173.8(7) . . ?
O4 Cu4 N7 84.8(6) . . ?
N6 Cu4 N7 98.4(7) . . ?
O3 Cu4 O15 88.9(5) . . ?
O4 Cu4 O15 93.8(5) . . ?
N6 Cu4 O15 93.0(6) . . ?
N7 Cu4 O15 95.8(6) . . ?
O4 Cu5 O5 91.6(6) . . ?
O4 Cu5 N9 176.6(6) . . ?
O5 Cu5 N9 85.0(6) . . ?
O4 Cu5 N8 86.1(7) . . ?
O5 Cu5 N8 165.3(7) . . ?
N9 Cu5 N8 97.3(7) . . ?
O6 Cu6 O5 90.7(6) . . ?
O6 Cu6 N11 84.8(7) . . ?
O5 Cu6 N11 167.6(7) . . ?
O6 Cu6 N10 175.5(6) . . ?
O5 Cu6 N10 85.0(6) . . ?
N11 Cu6 N10 99.2(7) . . ?
O7 Cu7 O6 90.6(6) . . ?
O7 Cu7 N12 173.0(7) . . ?
O6 Cu7 N12 83.6(6) . . ?
O7 Cu7 N13 86.4(7) . . ?
O6 Cu7 N13 172.3(7) . . ?
N12 Cu7 N13 98.8(8) . . ?
O7 Cu8 O8 92.6(6) . . ?
O7 Cu8 N14 86.5(7) . . ?
O8 Cu8 N14 171.7(7) . . ?
O7 Cu8 N15 172.4(7) . . ?
O8 Cu8 N15 85.6(6) . . ?
N14 Cu8 N15 96.3(7) . . ?
O9 Cu9 O22 94.9(6) . . ?
O9 Cu9 N44 166.8(9) . . ?
O22 Cu9 N44 87.8(8) . . ?
O9 Cu9 N17 86.7(7) . . ?
O22 Cu9 N17 166.9(8) . . ?
N44 Cu9 N17 93.6(9) . . ?
O10 Cu10 O9 91.2(6) . . ?
O10 Cu10 N18 166.1(7) . . ?
O9 Cu10 N18 89.6(8) . . ?
O10 Cu10 N19 89.1(6) . . ?
O9 Cu10 N19 167.4(7) . . ?
N18 Cu10 N19 93.1(8) . . ?
O10 Cu11 O11 89.3(5) . . ?
O10 Cu11 N21 171.4(7) . . ?
O11 Cu11 N21 88.6(6) . . ?
O10 Cu11 N20 88.2(7) . . ?
O11 Cu11 N20 171.6(6) . . ?
N21 Cu11 N20 95.1(7) . . ?
O11 Cu12 O12 89.3(5) . . ?
O11 Cu12 N23 170.8(8) . . ?
O12 Cu12 N23 88.0(6) . . ?
O11 Cu12 N22 87.9(6) . . ?
O12 Cu12 N22 172.1(8) . . ?
N23 Cu12 N22 95.9(7) . . ?
O12 Cu13 O13 89.5(6) . . ?
O12 Cu13 N24 89.0(7) . . ?
O13 Cu13 N24 169.9(8) . . ?
O12 Cu13 N25 167.6(8) . . ?
O13 Cu13 N25 88.6(7) . . ?
N24 Cu13 N25 95.0(8) . . ?
O14 Cu14 N27 88.3(7) . . ?
O14 Cu14 O13 94.3(6) . . ?
N27 Cu14 O13 164.5(9) . . ?
O14 Cu14 N26 169.4(8) . . ?
N27 Cu14 N26 94.0(8) . . ?
O13 Cu14 N26 86.2(7) . . ?
O15 Cu15 O14 92.1(6) . . ?
O15 Cu15 N28 163.4(10) . . ?
O14 Cu15 N28 87.5(7) . . ?
O15 Cu15 N29 85.7(7) . . ?
O14 Cu15 N29 168.8(7) . . ?
N28 Cu15 N29 97.7(9) . . ?
O15 Cu16 N31 170.7(7) . . ?
O15 Cu16 O16 87.8(6) . . ?
N31 Cu16 O16 89.0(7) . . ?
O15 Cu16 N30 87.6(6) . . ?
N31 Cu16 N30 96.7(7) . . ?
O16 Cu16 N30 170.5(7) . . ?
O16 Cu17 O17 89.0(6) . . ?
O16 Cu17 N33 174.0(7) . . ?
O17 Cu17 N33 88.1(6) . . ?
O16 Cu17 N32 87.2(6) . . ?
O17 Cu17 N32 174.7(7) . . ?
N33 Cu17 N32 96.1(7) . . ?
O17 Cu18 O18 93.7(6) . . ?
O17 Cu18 N35 171.1(7) . . ?
O18 Cu18 N35 86.1(7) . . ?
O17 Cu18 N34 87.4(7) . . ?
O18 Cu18 N34 165.7(7) . . ?
N35 Cu18 N34 95.0(7) . . ?
O18 Cu19 O19 93.1(6) . . ?
O18 Cu19 N36 86.5(7) . . ?
O19 Cu19 N36 169.3(7) . . ?
O18 Cu19 N37 167.0(7) . . ?
O19 Cu19 N37 88.0(7) . . ?
N36 Cu19 N37 94.7(8) . . ?
O20 Cu20 O19 88.0(6) . . ?
O20 Cu20 N38 174.1(7) . . ?
O19 Cu20 N38 87.9(7) . . ?
O20 Cu20 N39 88.1(7) . . ?
O19 Cu20 N39 174.6(7) . . ?
N38 Cu20 N39 96.2(8) . . ?
O21 Cu21 O20 88.8(6) . . ?
O21 Cu21 N41 89.0(7) . . ?
O20 Cu21 N41 170.7(8) . . ?
O21 Cu21 N40 169.9(8) . . ?
O20 Cu21 N40 87.2(7) . . ?
N41 Cu21 N40 96.4(8) . . ?
O21 Cu22 N43 163.9(11) . . ?
O21 Cu22 O22 92.1(6) . . ?
N43 Cu22 O22 88.2(8) . . ?
O21 Cu22 N42 86.8(7) . . ?
N43 Cu22 N42 95.9(10) . . ?
O22 Cu22 N42 169.0(8) . . ?
O23 Cu23 O31 90.7(6) . . ?
O23 Cu23 N45 88.1(7) . . ?
O31 Cu23 N45 174.7(7) . . ?
O23 Cu23 N62 175.2(7) . . ?
O31 Cu23 N62 84.5(7) . . ?
N45 Cu23 N62 96.7(8) . . ?
O24 Cu24 O23 92.3(6) . . ?
O24 Cu24 N47 85.0(6) . . ?
O23 Cu24 N47 176.7(7) . . ?
O24 Cu24 N46 173.3(8) . . ?
O23 Cu24 N46 86.5(7) . . ?
N47 Cu24 N46 96.0(7) . . ?
O24 Cu25 O25 89.7(6) . . ?
O24 Cu25 N49 171.3(7) . . ?
O25 Cu25 N49 84.8(6) . . ?
O24 Cu25 N48 84.2(6) . . ?
O25 Cu25 N48 172.1(6) . . ?
N49 Cu25 N48 100.6(7) . . ?
O25 Cu26 O26 92.8(6) . . ?
O25 Cu26 N51 175.9(7) . . ?
O26 Cu26 N51 85.9(7) . . ?
O25 Cu26 N50 84.0(6) . . ?
O26 Cu26 N50 172.1(8) . . ?
N51 Cu26 N50 96.7(7) . . ?
O26 Cu27 O27 91.3(6) . . ?
O26 Cu27 N52 87.9(7) . . ?
O27 Cu27 N52 178.4(7) . . ?
O26 Cu27 N53 175.5(7) . . ?
O27 Cu27 N53 84.6(7) . . ?
N52 Cu27 N53 96.1(7) . . ?
O28 Cu28 N54 170.2(7) . . ?
O28 Cu28 O27 90.6(6) . . ?
N54 Cu28 O27 83.4(6) . . ?
O28 Cu28 N55 83.9(6) . . ?
N54 Cu28 N55 100.9(7) . . ?
O27 Cu28 N55 169.5(7) . . ?
O28 Cu28 O16 93.8(5) . . ?
N54 Cu28 O16 94.5(6) . . ?
O27 Cu28 O16 95.7(5) . . ?
N55 Cu28 O16 93.5(6) . . ?
O28 Cu29 O29 92.1(6) . . ?
O28 Cu29 N57 177.6(7) . . ?
O29 Cu29 N57 85.5(7) . . ?
O28 Cu29 N56 84.7(6) . . ?
O29 Cu29 N56 174.8(7) . . ?
N57 Cu29 N56 97.7(7) . . ?
O30 Cu30 O29 91.4(6) . . ?
O30 Cu30 N58 176.7(7) . . ?
O29 Cu30 N58 85.3(6) . . ?
O30 Cu30 N59 85.5(7) . . ?
O29 Cu30 N59 172.3(7) . . ?
N58 Cu30 N59 97.9(7) . . ?
O30 Cu31 O31 89.9(6) . . ?
O30 Cu31 N60 85.0(6) . . ?
O31 Cu31 N60 170.2(7) . . ?
O30 Cu31 N61 169.7(7) . . ?
O31 Cu31 N61 84.8(7) . . ?
N60 Cu31 N61 99.0(8) . . ?
O30 Cu31 O20 95.7(6) . . ?
O31 Cu31 O20 93.4(5) . . ?
N60 Cu31 O20 95.4(6) . . ?
N61 Cu31 O20 93.4(7) . . ?
O35 P1 O32 114.2(9) . . ?
O35 P1 O33 115.0(9) . . ?
O32 P1 O33 114.5(8) . . ?
O35 P1 O34 102.4(12) . . ?
O32 P1 O34 103.5(11) . . ?
O33 P1 O34 105.3(9) . . ?
Cu1 O1 Cu2 124.6(7) . . ?
Cu3 O2 Cu2 115.3(7) . . ?
Cu3 O3 Cu4 122.1(7) . . ?
Cu5 O4 Cu4 120.5(7) . . ?
Cu5 O5 Cu6 115.0(7) . . ?
Cu6 O6 Cu7 121.1(7) . . ?
Cu8 O7 Cu7 124.8(8) . . ?
Cu8 O8 Cu1 115.0(6) . . ?
Cu9 O9 Cu10 112.7(7) . . ?
Cu11 O10 Cu10 117.0(6) . . ?
Cu12 O11 Cu11 118.7(6) . . ?
Cu13 O12 Cu12 115.7(7) . . ?
Cu14 O13 Cu13 109.9(7) . . ?
Cu14 O14 Cu15 121.8(7) . . ?
Cu15 O15 Cu16 115.0(6) . . ?
Cu15 O15 Cu4 120.3(6) . . ?
Cu16 O15 Cu4 105.9(6) . . ?
Cu17 O16 Cu16 116.9(7) . . ?
Cu17 O16 Cu28 110.9(6) . . ?
Cu16 O16 Cu28 116.6(6) . . ?
Cu17 O17 Cu18 117.5(6) . . ?
Cu19 O18 Cu18 109.0(6) . . ?
Cu19 O19 Cu20 117.5(7) . . ?
Cu20 O20 Cu21 117.3(7) . . ?
Cu20 O20 Cu31 112.3(6) . . ?
Cu21 O20 Cu31 116.7(6) . . ?
Cu21 O21 Cu22 114.4(7) . . ?
Cu9 O22 Cu22 121.6(8) . . ?
Cu23 O23 Cu24 118.8(7) . . ?
Cu24 O24 Cu25 119.7(7) . . ?
Cu26 O25 Cu25 121.1(7) . . ?
Cu27 O26 Cu26 117.1(7) . . ?
Cu27 O27 Cu28 105.3(7) . . ?
Cu29 O28 Cu28 121.5(7) . . ?
Cu30 O29 Cu29 112.7(7) . . ?
Cu30 O30 Cu31 122.0(7) . . ?
Cu23 O31 Cu31 107.4(6) . . ?
C3 N1 N2 107.8(18) . . ?
C3 N1 Cu1 131.3(16) . . ?
N2 N1 Cu1 120.8(12) . . ?
C1 N2 N1 107.6(18) . . ?
C1 N2 Cu2 133.0(17) . . ?
N1 N2 Cu2 119.2(13) . . ?
C6 N3 N4 105.6(18) . . ?
C6 N3 Cu2 131.1(15) . . ?
N4 N3 Cu2 118.6(13) . . ?
C4 N4 N3 109.3(18) . . ?
C4 N4 Cu3 130.5(15) . . ?
N3 N4 Cu3 117.7(13) . . ?
N6 N5 C9 109.0(18) . . ?
N6 N5 Cu3 120.0(14) . . ?
C9 N5 Cu3 129.4(15) . . ?
N5 N6 C7 109.0(19) . . ?
N5 N6 Cu4 119.1(13) . . ?
C7 N6 Cu4 131.6(16) . . ?
C12 N7 N8 104.6(17) . . ?
C12 N7 Cu4 135.8(16) . . ?
N8 N7 Cu4 119.4(13) . . ?
C10 N8 N7 107.7(18) . . ?
C10 N8 Cu5 131.8(16) . . ?
N7 N8 Cu5 119.4(12) . . ?
C15 N9 N10 107.9(17) . . ?
C15 N9 Cu5 130.0(15) . . ?
N10 N9 Cu5 119.6(12) . . ?
C13 N10 N9 108.9(16) . . ?
C13 N10 Cu6 129.5(14) . . ?
N9 N10 Cu6 118.7(12) . . ?
C18 N11 N12 105.9(18) . . ?
C18 N11 Cu6 133.6(16) . . ?
N12 N11 Cu6 119.2(13) . . ?
C16 N12 N11 108.3(18) . . ?
C16 N12 Cu7 129.9(16) . . ?
N11 N12 Cu7 120.2(13) . . ?
C21 N13 N14 108.9(18) . . ?
C21 N13 Cu7 133.4(16) . . ?
N14 N13 Cu7 117.7(14) . . ?
C19 N14 N13 104.5(18) . . ?
C19 N14 Cu8 132.6(15) . . ?
N13 N14 Cu8 122.7(14) . . ?
C24 N15 N16 111.3(19) . . ?
C24 N15 Cu8 130.0(17) . . ?
N16 N15 Cu8 117.3(13) . . ?
N15 N16 C22 106.7(17) . . ?
N15 N16 Cu1 120.0(12) . . ?
C22 N16 Cu1 129.3(15) . . ?
C27 N17 N18 109(2) . . ?
C27 N17 Cu9 135(2) . . ?
N18 N17 Cu9 115.5(15) . . ?
C25 N18 N17 105(2) . . ?
C25 N18 Cu10 135(2) . . ?
N17 N18 Cu10 117.1(14) . . ?
C30 N19 N20 105.9(19) . . ?
C30 N19 Cu10 133.4(17) . . ?
N20 N19 Cu10 117.8(12) . . ?
C28 N20 N19 107.6(18) . . ?
C28 N20 Cu11 133.7(17) . . ?
N19 N20 Cu11 118.5(12) . . ?
C33 N21 N22 105.1(18) . . ?
C33 N21 Cu11 131.8(16) . . ?
N22 N21 Cu11 120.0(13) . . ?
C31 N22 N21 109.3(18) . . ?
C31 N22 Cu12 132.4(16) . . ?
N21 N22 Cu12 117.5(13) . . ?
C36 N23 N24 109.5(18) . . ?
C36 N23 Cu12 131.7(15) . . ?
N24 N23 Cu12 118.4(13) . . ?
N23 N24 C34 108.3(18) . . ?
N23 N24 Cu13 119.8(14) . . ?
C34 N24 Cu13 129.9(16) . . ?
C39 N25 N26 107.8(19) . . ?
C39 N25 Cu13 132.0(15) . . ?
N26 N25 Cu13 117.1(14) . . ?
C37 N26 N25 108(2) . . ?
C37 N26 Cu14 137.3(18) . . ?
N25 N26 Cu14 114.4(15) . . ?
C42 N27 N28 107(2) . . ?
C42 N27 Cu14 133(2) . . ?
N28 N27 Cu14 120.1(15) . . ?
C40 N28 N27 108(3) . . ?
C40 N28 Cu15 130(2) . . ?
N27 N28 Cu15 120.6(15) . . ?
N30 N29 C45 106.4(19) . . ?
N30 N29 Cu15 119.0(14) . . ?
C45 N29 Cu15 134.5(17) . . ?
N29 N30 C43 108.4(18) . . ?
N29 N30 Cu16 117.5(13) . . ?
C43 N30 Cu16 131.3(15) . . ?
N32 N31 C48 107.4(17) . . ?
N32 N31 Cu16 120.1(13) . . ?
C48 N31 Cu16 130.3(15) . . ?
C46 N32 N31 108.9(18) . . ?
C46 N32 Cu17 133.5(16) . . ?
N31 N32 Cu17 117.6(12) . . ?
C51 N33 N34 107.3(17) . . ?
C51 N33 Cu17 134.4(15) . . ?
N34 N33 Cu17 118.1(12) . . ?
N33 N34 C49 108.3(17) . . ?
N33 N34 Cu18 121.1(12) . . ?
C49 N34 Cu18 128.4(16) . . ?
C54 N35 N36 108.5(18) . . ?
C54 N35 Cu18 133.6(16) . . ?
N36 N35 Cu18 117.8(13) . . ?
C52 N36 N35 108.9(19) . . ?
C52 N36 Cu19 133.4(17) . . ?
N35 N36 Cu19 117.5(13) . . ?
C57 N37 N38 110(2) . . ?
C57 N37 Cu19 127.5(17) . . ?
N38 N37 Cu19 120.6(13) . . ?
N37 N38 C55 107.1(18) . . ?
N37 N38 Cu20 118.5(14) . . ?
C55 N38 Cu20 134.2(17) . . ?
C60 N39 N40 108.6(19) . . ?
C60 N39 Cu20 133.4(18) . . ?
N40 N39 Cu20 117.7(14) . . ?
N39 N40 C58 108.3(19) . . ?
N39 N40 Cu21 121.4(14) . . ?
C58 N40 Cu21 129.7(16) . . ?
C63 N41 N42 107(2) . . ?
C63 N41 Cu21 133.0(19) . . ?
N42 N41 Cu21 117.3(14) . . ?
C61 N42 N41 108(2) . . ?
C61 N42 Cu22 134.5(19) . . ?
N41 N42 Cu22 117.7(14) . . ?
N44 N43 C66 103(2) . . ?
N44 N43 Cu22 121.8(16) . . ?
C66 N43 Cu22 135(2) . . ?
C64 N44 N43 111(3) . . ?
C64 N44 Cu9 128(2) . . ?
N43 N44 Cu9 120.3(16) . . ?
N46 N45 C69 105.5(19) . . ?
N46 N45 Cu23 120.7(14) . . ?
C69 N45 Cu23 129.9(16) . . ?
C67 N46 N45 109(2) . . ?
C67 N46 Cu24 133.6(18) . . ?
N45 N46 Cu24 117.5(13) . . ?
C72 N47 N48 109.2(16) . . ?
C72 N47 Cu24 129.3(14) . . ?
N48 N47 Cu24 119.8(12) . . ?
C70 N48 N47 107.0(16) . . ?
C70 N48 Cu25 131.3(15) . . ?
N47 N48 Cu25 119.0(12) . . ?
C75 N49 N50 107.7(18) . . ?
C75 N49 Cu25 133.0(16) . . ?
N50 N49 Cu25 118.1(13) . . ?
C73 N50 N49 106.8(17) . . ?
C73 N50 Cu26 132.5(15) . . ?
N49 N50 Cu26 120.7(13) . . ?
C78 N51 N52 106.6(17) . . ?
C78 N51 Cu26 134.7(16) . . ?
N52 N51 Cu26 118.6(13) . . ?
C76 N52 N51 107.1(17) . . ?
C76 N52 Cu27 132.2(15) . . ?
N51 N52 Cu27 119.4(13) . . ?
C81 N53 N54 109.2(18) . . ?
C81 N53 Cu27 133.6(16) . . ?
N54 N53 Cu27 115.0(12) . . ?
N53 N54 C79 106.2(17) . . ?
N53 N54 Cu28 117.5(12) . . ?
C79 N54 Cu28 135.2(15) . . ?
N56 N55 C84 107.8(17) . . ?
N56 N55 Cu28 122.0(13) . . ?
C84 N55 Cu28 129.0(15) . . ?
N55 N56 C82 109.8(17) . . ?
N55 N56 Cu29 118.8(12) . . ?
C82 N56 Cu29 131.3(15) . . ?
N58 N57 C87 105.7(18) . . ?
N58 N57 Cu29 120.0(13) . . ?
C87 N57 Cu29 133.8(16) . . ?
C85 N58 N57 110.6(17) . . ?
C85 N58 Cu30 133.3(15) . . ?
N57 N58 Cu30 115.7(13) . . ?
C90 N59 N60 109.2(18) . . ?
C90 N59 Cu30 132.9(16) . . ?
N60 N59 Cu30 117.9(13) . . ?
C88 N60 N59 105.2(18) . . ?
C88 N60 Cu31 132.3(16) . . ?
N59 N60 Cu31 121.4(13) . . ?
N62 N61 C93 107.4(19) . . ?
N62 N61 Cu31 115.8(13) . . ?
C93 N61 Cu31 130.9(18) . . ?
N61 N62 C91 106.8(18) . . ?
N61 N62 Cu23 117.6(13) . . ?
C91 N62 Cu23 133.6(16) . . ?
C102 N63 C98 110(3) . . ?
C102 N63 C106 112(3) . . ?
C98 N63 C106 109(2) . . ?
C102 N63 C94 106(2) . . ?
C98 N63 C94 112(2) . . ?
C106 N63 C94 107(3) . . ?
N2 C1 C2 111(2) . . ?
C1 C2 C3 107(2) . . ?
N1 C3 C2 107(2) . . ?
N4 C4 C5 110(2) . . ?
C4 C5 C6 104(2) . . ?
N3 C6 C5 111(2) . . ?
N6 C7 C8 109(2) . . ?
C7 C8 C9 104(2) . . ?
N5 C9 C8 108.6(19) . . ?
N8 C10 C11 108(2) . . ?
C12 C11 C10 105(2) . . ?
C11 C12 N7 115(2) . . ?
N10 C13 C14 109.6(19) . . ?
C15 C14 C13 103.4(18) . . ?
N9 C15 C14 110.1(19) . . ?
N12 C16 C17 108(2) . . ?
C18 C17 C16 107(2) . . ?
C17 C18 N11 111(2) . . ?
N14 C19 C20 112(2) . . ?
C19 C20 C21 104(2) . . ?
N13 C21 C20 111(2) . . ?
N16 C22 C23 107.0(19) . . ?
C24 C23 C22 106.2(19) . . ?
N15 C24 C23 109(2) . . ?
N18 C25 C26 113(3) . . ?
C25 C26 C27 102(2) . . ?
N17 C27 C26 111(3) . . ?
N20 C28 C29 109(2) . . ?
C30 C29 C28 102(2) . . ?
N19 C30 C29 115(3) . . ?
N22 C31 C32 109(2) . . ?
C33 C32 C31 104(2) . . ?
N21 C33 C32 113(2) . . ?
N24 C34 C35 109(2) . . ?
C34 C35 C36 104(2) . . ?
N23 C36 C35 109(2) . . ?
N26 C37 C38 110(3) . . ?
C37 C38 C39 105(2) . . ?
N25 C39 C38 109(2) . . ?
N28 C40 C41 111(3) . . ?
C40 C41 C42 101(3) . . ?
N27 C42 C41 113(3) . . ?
N30 C43 C44 108.6(19) . . ?
C45 C44 C43 104(2) . . ?
C44 C45 N29 113(2) . . ?
N32 C46 C47 111(2) . . ?
C46 C47 C48 104.8(19) . . ?
N31 C48 C47 108(2) . . ?
N34 C49 C50 107(2) . . ?
C51 C50 C49 106(2) . . ?
N33 C51 C50 111(2) . . ?
N36 C52 C53 111(2) . . ?
C52 C53 C54 101.2(19) . . ?
N35 C54 C53 110(2) . . ?
N38 C55 C56 113(2) . . ?
C55 C56 C57 102(2) . . ?
N37 C57 C56 108(2) . . ?
C59 C58 N40 106(2) . . ?
C58 C59 C60 107(2) . . ?
N39 C60 C59 110(2) . . ?
N42 C61 C62 109(3) . . ?
C63 C62 C61 106(3) . . ?
C62 C63 N41 110(3) . . ?
N44 C64 C65 111(3) . . ?
C66 C65 C64 99(3) . . ?
N43 C66 C65 116(3) . . ?
N46 C67 C68 109(3) . . ?
C69 C68 C67 106(2) . . ?
C68 C69 N45 111(2) . . ?
N48 C70 C71 109.3(18) . . ?
C72 C71 C70 104.0(17) . . ?
N47 C72 C71 110.5(19) . . ?
N50 C73 C74 109(2) . . ?
C75 C74 C73 106(2) . . ?
N49 C75 C74 110(2) . . ?
N52 C76 C77 112(2) . . ?
C76 C77 C78 104(2) . . ?
N51 C78 C77 110(2) . . ?
C80 C79 N54 109.1(19) . . ?
C81 C80 C79 106(2) . . ?
N53 C81 C80 110(2) . . ?
N56 C82 C83 108.2(18) . . ?
C84 C83 C82 103.3(18) . . ?
C83 C84 N55 111(2) . . ?
N58 C85 C86 109.3(19) . . ?
C85 C86 C87 103.5(19) . . ?
N57 C87 C86 111(2) . . ?
N60 C88 C89 113(2) . . ?
C88 C89 C90 104(2) . . ?
N59 C90 C89 109(2) . . ?
C92 C91 N62 110(2) . . ?
C91 C92 C93 105(2) . . ?
N61 C93 C92 110(2) . . ?
C95 C94 N63 117(2) . . ?
C96 C95 C94 108(3) . . ?
C97 C96 C95 111(3) . . ?
C99 C98 N63 119(3) . . ?
C98 C99 C100 114(3) . . ?
C101 C100 C99 114(3) . . ?
N63 C102 C103 119(3) . . ?
C104 C103 C102 114(3) . . ?
C105 C104 C103 113(3) . . ?
N63 C106 C107 117(2) . . ?
C908 C107 C106 110(3) . . ?
C108 C107 C106 108(4) . . ?
C107 C108 C109 107.3(19) . . ?
C107 C908 C909 109.0(19) . . ?
C110 N64 C122 138(5) . . ?
C110 N64 C114 104(5) . . ?
C122 N64 C114 103(5) . . ?
C110 N64 C118 92(4) . . ?
C122 N64 C118 109(5) . . ?
C114 N64 C118 107(5) . . ?
N64 C110 C111 106(5) . . ?
C110 C111 C112 112(5) . . ?
C111 C112 C113 110(6) . . ?
N64 C114 C115 135(6) . . ?
C114 C115 C116 138(6) . . ?
C117 C116 C115 108.1(19) . . ?
N64 C118 C119 119(4) . . ?
C118 C119 C120 109.7(19) . . ?
C119 C120 C121 107.6(19) . . ?
N64 C122 C123 97(4) . . ?
C124 C123 C122 108.0(19) . . ?
C123 C124 C125 125(8) . . ?
C918 N964 C922 114(5) . . ?
C918 N964 C914 103(5) . . ?
C922 N964 C914 110(4) . . ?
C918 N964 C910 114(6) . . ?
C922 N964 C910 100(6) . . ?
C914 N964 C910 116(2) . . ?
N964 C910 C911 101(4) . . ?
C912 C911 C910 90(8) . . ?
C913 C912 C911 108(2) . . ?
N964 C914 C915 127(5) . . ?
C914 C915 C916 114(5) . . ?
C915 C916 C917 107.3(19) . . ?
N964 C918 C919 176(7) . . ?
C920 C919 C918 108(2) . . ?
C921 C920 C919 109(2) . . ?
N964 C922 C923 124(5) . . ?
C924 C923 C922 153(7) . . ?
C925 C924 C923 107(7) . . ?
C128 C127 C126 123(5) . . ?
C128 C127 C132 114(5) . . ?
C126 C127 C132 120(5) . . ?
C129 C128 C127 121(5) . . ?
C130 C129 C128 123(5) . . ?
C129 C130 C131 121(4) . . ?
C130 C131 C132 116(5) . . ?
C131 C132 C127 118(5) . . ?
C133 C134 C135 108.2(19) . . ?
C136 C135 C134 108.1(18) . . ?
C135 C136 C137 110.6(18) . . ?
C136 C137 C138 108.0(19) . . ?
C141 C140 C145 120(5) . . ?
C141 C140 C139 122(5) . . ?
C145 C140 C139 118(2) . . ?
C142 C141 C140 119(5) . . ?
C141 C142 C143 120(5) . . ?
C144 C143 C142 121(4) . . ?
C143 C144 C145 120(3) . . ?
C144 C145 C140 120(4) . . ?
C148 C147 C152 132(5) . . ?
C148 C147 C146 107(5) . . ?
C152 C147 C146 120(5) . . ?
C147 C148 C149 114(5) . . ?
C150 C149 C148 115(4) . . ?
C149 C150 C151 122(3) . . ?
C150 C151 C152 124(4) . . ?
C151 C152 C147 105(5) . . ?
C155 C154 C153 109(2) . . ?
C154 C155 C156 109(2) . . ?
C157 C156 C155 108.3(19) . . ?
C158 C157 C156 109(2) . . ?
C159 C160 C164 109(2) . . ?
C159 C160 C161 108(2) . . ?
C164 C160 C161 107.2(14) . . ?
C160 C161 C162 107.0(14) . . ?
C163 C162 C161 107.6(13) . . ?
C164 C163 C162 107.8(10) . . ?
C163 C164 C160 107.6(14) . . ?
C165 C166 C167 108.3(19) . . ?
C165 C166 C170 109(2) . . ?
C167 C166 C170 107.7(12) . . ?
C168 C167 C166 108.1(10) . . ?
C167 C168 C169 107.7(14) . . ?
C168 C169 C170 107.3(16) . . ?
C166 C170 C169 107.3(15) . . ?

_refine_diff_density_max         2.123
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.292

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene, hexanes'
_chemical_properties_physical    Efflorescent
####################################################################### 
# 
# 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 1058405'
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2015-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C145 H227 As Cu31 N64 O35'
_chemical_formula_weight         5471.55

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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   20.4878(3)
_cell_length_b                   22.9195(4)
_cell_length_c                   25.7171(4)
_cell_angle_alpha                103.6400(10)
_cell_angle_beta                 95.2200(10)
_cell_angle_gamma                110.6630(10)
_cell_volume                     10777.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9957
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      20.99

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_F_000             5514
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.211
_shelx_estimated_absorpt_T_min   0.375
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5593
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            354727
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_av_R_equivalents  0.1691
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.095
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             38290
_reflns_number_gt                21386
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²+270.2126P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         38290
_refine_ls_number_parameters     2348
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.1619
_refine_ls_R_factor_gt           0.0822
_refine_ls_wR_factor_ref         0.2196
_refine_ls_wR_factor_gt          0.1770
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.75176(7) 0.67787(6) 0.77875(6) 0.0354(3) Uani 1 1 d . . . . .
Cu1 Cu 0.64580(8) 0.82886(8) -0.29358(7) 0.0397(4) Uani 1 1 d . . . . .
Cu2 Cu 0.51558(8) 0.71340(7) -0.26491(7) 0.0355(4) Uani 1 1 d . . . . .
Cu3 Cu 0.48551(8) 0.55409(8) -0.30857(7) 0.0370(4) Uani 1 1 d . . . . .
Cu4 Cu 0.57059(8) 0.45178(7) -0.33060(6) 0.0341(4) Uani 1 1 d . . . . .
Cu5 Cu 0.72467(7) 0.44271(7) -0.34725(6) 0.0326(4) Uani 1 1 d . . . . .
Cu6 Cu 0.85742(8) 0.55903(8) -0.37884(6) 0.0346(4) Uani 1 1 d . . . . .
Cu7 Cu 0.84413(8) 0.69256(8) -0.39693(7) 0.0412(4) Uani 1 1 d . . . . .
Cu8 Cu 0.76197(9) 0.79760(8) -0.36999(7) 0.0422(4) Uani 1 1 d . . . . .
Cu9 Cu 0.87395(10) 0.96340(9) -0.31930(9) 0.0540(5) Uani 1 1 d . . . . .
Cu10 Cu 0.76750(9) 0.99384(8) -0.23813(8) 0.0500(5) Uani 1 1 d . . . . .
Cu11 Cu 0.65671(9) 0.94234(8) -0.15824(8) 0.0516(5) Uani 1 1 d . . . . .
Cu12 Cu 0.53361(9) 0.83306(8) -0.12964(7) 0.0442(4) Uani 1 1 d . . . . .
Cu13 Cu 0.41591(8) 0.68248(8) -0.15940(7) 0.0402(4) Uani 1 1 d . . . . .
Cu14 Cu 0.37719(8) 0.52658(8) -0.21177(7) 0.0382(4) Uani 1 1 d . . . . .
Cu15 Cu 0.43088(8) 0.41027(8) -0.25398(8) 0.0479(5) Uani 1 1 d . . . . .
Cu16 Cu 0.56417(8) 0.36798(8) -0.21511(8) 0.0448(4) Uani 1 1 d . . . . .
Cu17 Cu 0.70652(8) 0.35222(7) -0.23995(7) 0.0366(4) Uani 1 1 d . . . . .
Cu18 Cu 0.85590(8) 0.39521(8) -0.28334(7) 0.0403(4) Uani 1 1 d . . . . .
Cu19 Cu 0.98157(8) 0.50512(8) -0.31748(7) 0.0365(4) Uani 1 1 d . . . . .
Cu20 Cu 1.05254(8) 0.65253(8) -0.32618(7) 0.0417(4) Uani 1 1 d . . . . .
Cu21 Cu 1.04926(9) 0.78997(9) -0.32958(8) 0.0517(5) Uani 1 1 d . . . . .
Cu22 Cu 0.95742(10) 0.87381(9) -0.36771(9) 0.0578(5) Uani 1 1 d . . . . .
Cu23 Cu 0.98532(9) 0.85069(8) -0.21016(8) 0.0515(5) Uani 1 1 d . . . . .
Cu24 Cu 0.88557(9) 0.92847(8) -0.18758(8) 0.0452(4) Uani 1 1 d . . . . .
Cu25 Cu 0.77778(11) 0.89352(8) -0.09897(8) 0.0589(5) Uani 1 1 d . . . . .
Cu26 Cu 0.65092(10) 0.78168(8) -0.07318(7) 0.0512(5) Uani 1 1 d . . . . .
Cu27 Cu 0.54269(8) 0.62450(8) -0.11405(7) 0.0366(4) Uani 1 1 d . . . . .
Cu28 Cu 0.61677(8) 0.52544(7) -0.12237(6) 0.0333(4) Uani 1 1 d . . . . .
Cu29 Cu 0.76550(8) 0.50573(8) -0.14455(7) 0.0385(4) Uani 1 1 d . . . . .
Cu30 Cu 0.91511(8) 0.56134(8) -0.19503(7) 0.0372(4) Uani 1 1 d . . . . .
Cu31 Cu 0.99994(8) 0.71308(8) -0.20140(8) 0.0461(4) Uani 1 1 d . . . . .
O1 O 0.6161(4) 0.7673(4) -0.2509(3) 0.037(2) Uani 1 1 d . . . . .
O2 O 0.5332(4) 0.6390(4) -0.2569(4) 0.035(2) Uani 1 1 d D . . . .
H2O H 0.568(4) 0.638(6) -0.240(5) 0.042 Uiso 1 1 d D U . . .
O3 O 0.5698(4) 0.5361(4) -0.3035(4) 0.038(2) Uani 1 1 d D . . . .
H3O H 0.605(4) 0.559(5) -0.279(4) 0.045 Uiso 1 1 d D U . . .
O4 O 0.6701(4) 0.4808(4) -0.3013(3) 0.0311(19) Uani 1 1 d D . . . .
H4O H 0.693(6) 0.5201(15) -0.293(5) 0.037 Uiso 1 1 d D U . . .
O5 O 0.8021(4) 0.5247(4) -0.3288(3) 0.033(2) Uani 1 1 d D . . . .
H5O H 0.822(6) 0.545(6) -0.298(2) 0.040 Uiso 1 1 d D U . . .
O6 O 0.8566(4) 0.6457(4) -0.3473(4) 0.036(2) Uani 1 1 d D . . . .
H6O H 0.829(5) 0.639(6) -0.326(4) 0.043 Uiso 1 1 d D U . . .
O7 O 0.7954(5) 0.7343(5) -0.3536(4) 0.044(2) Uani 1 1 d D . . . .
H7O H 0.789(7) 0.732(7) -0.323(2) 0.052 Uiso 1 1 d D U . . .
O8 O 0.7315(5) 0.8137(5) -0.3012(4) 0.045(2) Uani 1 1 d D . . . .
H8O H 0.748(7) 0.799(7) -0.279(4) 0.055 Uiso 1 1 d D U . . .
O9 O 0.8231(4) 0.9434(4) -0.2620(4) 0.043(2) Uani 1 1 d . . . . .
O10 O 0.7090(5) 0.9225(4) -0.2133(4) 0.046(2) Uani 1 1 d . . . . .
O11 O 0.6265(5) 0.8568(4) -0.1479(4) 0.049(3) Uani 1 1 d D . . . .
H11O H 0.633(8) 0.832(6) -0.173(4) 0.059 Uiso 1 1 d D U . . .
O12 O 0.5049(4) 0.7425(4) -0.1685(4) 0.040(2) Uani 1 1 d . . . . .
O13 O 0.4484(4) 0.6133(4) -0.1805(4) 0.036(2) Uani 1 1 d D . . . .
H13O H 0.467(6) 0.624(6) -0.206(4) 0.043 Uiso 1 1 d D U . . .
O14 O 0.4495(4) 0.5000(4) -0.2383(4) 0.034(2) Uani 1 1 d D . . . .
H14O H 0.489(3) 0.524(5) -0.220(4) 0.041 Uiso 1 1 d D U . . .
O15 O 0.5298(4) 0.4253(4) -0.2407(4) 0.039(2) Uani 1 1 d D . . . .
H15O H 0.544(7) 0.4644(17) -0.237(5) 0.047 Uiso 1 1 d D U . . .
O16 O 0.6607(4) 0.4126(4) -0.2207(4) 0.034(2) Uani 1 1 d D . . . .
H16O H 0.665(7) 0.430(6) -0.245(4) 0.041 Uiso 1 1 d D U . . .
O17 O 0.7709(5) 0.4105(4) -0.2719(4) 0.038(2) Uani 1 1 d D . . . .
H17O H 0.781(7) 0.442(4) -0.245(3) 0.045 Uiso 1 1 d D U . . .
O18 O 0.9009(4) 0.4839(4) -0.2825(3) 0.035(2) Uani 1 1 d . . . . .
O19 O 0.9697(4) 0.5841(4) -0.3203(3) 0.036(2) Uani 1 1 d . . . . .
O20 O 1.0081(4) 0.7143(4) -0.3065(4) 0.043(2) Uani 1 1 d . . . . .
O21 O 0.9653(5) 0.8085(5) -0.3355(4) 0.053(3) Uani 1 1 d . . . . .
O22 O 0.8820(5) 0.8806(4) -0.3316(4) 0.047(2) Uani 1 1 d . . . . .
O23 O 0.8944(5) 0.8519(4) -0.2341(4) 0.043(2) Uani 1 1 d D . . . .
H23O H 0.862(5) 0.819(4) -0.233(6) 0.052 Uiso 1 1 d D U . . .
O24 O 0.8003(5) 0.8741(4) -0.1697(4) 0.044(2) Uani 1 1 d D . . . .
H24O H 0.786(7) 0.8344(12) -0.178(6) 0.053 Uiso 1 1 d D U . . .
O25 O 0.7354(4) 0.8031(4) -0.1028(4) 0.042(2) Uani 1 1 d . . . . .
O26 O 0.6066(4) 0.7020(4) -0.1286(3) 0.034(2) Uani 1 1 d D . . . .
H26O H 0.638(5) 0.702(6) -0.146(4) 0.041 Uiso 1 1 d D U . . .
O27 O 0.5788(4) 0.5695(4) -0.1643(4) 0.034(2) Uani 1 1 d D . . . .
H27O H 0.609(5) 0.594(5) -0.177(5) 0.041 Uiso 1 1 d D U . . .
O28 O 0.7054(5) 0.5535(5) -0.1459(4) 0.049(2) Uani 1 1 d D . . . .
H28O H 0.709(8) 0.569(7) -0.171(4) 0.058 Uiso 1 1 d D U . . .
O29 O 0.8132(4) 0.5372(4) -0.1990(4) 0.038(2) Uani 1 1 d . . . . .
O30 O 0.9204(4) 0.6321(4) -0.2257(3) 0.034(2) Uani 1 1 d . . . . .
O31 O 0.9416(5) 0.7628(5) -0.2080(5) 0.063(3) Uani 1 1 d . . . . .
O33 O 0.7756(5) 0.6217(4) 0.7440(4) 0.043(2) Uani 1 1 d . . . . .
O32A O 0.7651(12) 0.7406(11) 0.7500(10) 0.045(7) Uiso 0.5 1 d . . P A 1
O34A O 0.6753(9) 0.6490(8) 0.7948(7) 0.022(4) Uiso 0.5 1 d . . P A 1
O35A O 0.8166(11) 0.7169(10) 0.8397(8) 0.047(5) Uiso 0.5 1 d . . P A 1
O32B O 0.7825(11) 0.7454(10) 0.7673(9) 0.037(6) Uiso 0.5 1 d . . P A 2
O34B O 0.6623(10) 0.6526(9) 0.7775(8) 0.036(5) Uiso 0.5 1 d . . P A 2
O35B O 0.7852(11) 0.6908(10) 0.8492(8) 0.056(5) Uiso 0.5 1 d . . P A 2
N1 N 0.5546(6) 0.8398(5) -0.2854(5) 0.046(3) Uani 1 1 d . . . . .
N2 N 0.5018(6) 0.7912(5) -0.2721(4) 0.041(3) Uani 1 1 d . . . . .
N3 N 0.4166(5) 0.6489(5) -0.2983(4) 0.039(3) Uani 1 1 d . . . . .
N4 N 0.4046(6) 0.5838(5) -0.3151(5) 0.044(3) Uani 1 1 d . . . . .
N5 N 0.4441(6) 0.4721(5) -0.3679(5) 0.044(3) Uani 1 1 d . . . . .
N6 N 0.4727(6) 0.4261(5) -0.3702(5) 0.042(3) Uani 1 1 d . . . . .
N7 N 0.5758(5) 0.3660(5) -0.3562(4) 0.040(3) Uani 1 1 d . . . . .
N8 N 0.6388(5) 0.3604(5) -0.3657(4) 0.039(3) Uani 1 1 d . . . . .
N9 N 0.7790(5) 0.4169(5) -0.4030(5) 0.040(3) Uani 1 1 d . . . . .
N10 N 0.8349(6) 0.4648(6) -0.4141(5) 0.046(3) Uani 1 1 d . . . . .
N11 N 0.9100(5) 0.6007(6) -0.4299(4) 0.041(3) Uani 1 1 d . . . . .
N12 N 0.9068(6) 0.6565(6) -0.4357(5) 0.046(3) Uani 1 1 d . . . . .
N13 N 0.8176(6) 0.7295(6) -0.4534(5) 0.046(3) Uani 1 1 d . . . . .
N14 N 0.7799(6) 0.7690(5) -0.4441(5) 0.046(3) Uani 1 1 d . . . . .
N15 N 0.7191(6) 0.8606(6) -0.3820(5) 0.053(3) Uani 1 1 d D . . . .
N16 N 0.6710(6) 0.8745(6) -0.3496(5) 0.047(3) Uani 1 1 d D . . . .
N17 N 0.8758(7) 1.0509(6) -0.2961(6) 0.070(4) Uani 1 1 d . . . . .
N18 N 0.8346(6) 1.0656(6) -0.2600(6) 0.059(4) Uani 1 1 d . . . . .
N19 N 0.7039(7) 1.0377(5) -0.2178(6) 0.057(3) Uani 1 1 d . . . . .
N20 N 0.6642(7) 1.0204(6) -0.1800(6) 0.062(4) Uani 1 1 d . . . . .
N21 N 0.6205(7) 0.9679(6) -0.0929(6) 0.058(3) Uani 1 1 d . . . . .
N22 N 0.5681(7) 0.9205(6) -0.0804(5) 0.053(3) Uani 1 1 d . . . . .
N23 N 0.4333(6) 0.8158(6) -0.1269(5) 0.044(3) Uani 1 1 d . . . . .
N24 N 0.3838(6) 0.7536(5) -0.1454(5) 0.046(3) Uani 1 1 d . . . . .
N25 N 0.3309(6) 0.6183(6) -0.1464(5) 0.048(3) Uani 1 1 d . . . . .
N26 N 0.3104(5) 0.5554(6) -0.1724(5) 0.047(3) Uani 1 1 d . . . . .
N27 N 0.3072(5) 0.4410(6) -0.2559(5) 0.044(3) Uani 1 1 d . . . . .
N28 N 0.3327(6) 0.3972(6) -0.2816(5) 0.053(3) Uani 1 1 d . . . . .
N29A N 0.4089(14) 0.3206(12) -0.2642(12) 0.051(7) Uiso 0.5 1 d . . P B 3
N30A N 0.4613(12) 0.3022(11) -0.2455(10) 0.037(6) Uiso 0.5 1 d . . P B 3
C43A C 0.440(2) 0.240(2) -0.2508(18) 0.086(12) Uiso 0.5 1 d . . P B 3
C44A C 0.365(3) 0.213(3) -0.270(2) 0.123(17) Uiso 0.5 1 d . . P B 3
C45A C 0.352(3) 0.264(3) -0.287(2) 0.114(16) Uiso 0.5 1 d . . P B 3
N29B N 0.4124(12) 0.3258(10) -0.2353(10) 0.036(5) Uiso 0.5 1 d . . P B 4
N30B N 0.4698(10) 0.3097(9) -0.2179(9) 0.026(5) Uiso 0.5 1 d . . P B 4
C43B C 0.4375(16) 0.2493(15) -0.2083(13) 0.054(8) Uiso 0.5 1 d . . P B 4
C44B C 0.362(2) 0.2306(19) -0.2145(17) 0.084(11) Uiso 0.5 1 d . . P B 4
C45B C 0.3508(18) 0.2769(17) -0.2383(15) 0.065(9) Uiso 0.5 1 d . . P B 4
N31 N 0.6005(6) 0.3188(6) -0.1755(5) 0.055(4) Uani 1 1 d . . . . .
N32 N 0.6551(6) 0.3043(5) -0.1930(5) 0.043(3) Uani 1 1 d . . . . .
N33 N 0.7403(6) 0.2849(5) -0.2722(5) 0.041(3) Uani 1 1 d . . . . .
N34 N 0.8016(6) 0.3031(5) -0.2923(5) 0.046(3) Uani 1 1 d . . . . .
N35 N 0.9474(6) 0.3876(6) -0.2852(5) 0.049(3) Uani 1 1 d . . . . .
N36 N 0.9974(5) 0.4307(5) -0.3030(5) 0.042(3) Uani 1 1 d . . . . .
N37 N 1.0541(5) 0.5248(6) -0.3617(4) 0.041(3) Uani 1 1 d . . . . .
N38 N 1.0886(5) 0.5879(6) -0.3612(5) 0.046(3) Uani 1 1 d . . . . .
N39 N 1.1418(6) 0.7261(6) -0.3137(5) 0.052(3) Uani 1 1 d . . . . .
N40 N 1.1417(6) 0.7859(6) -0.3075(6) 0.061(4) Uani 1 1 d . . . . .
N41A N 1.0954(12) 0.8599(11) -0.3590(11) 0.036(6) Uiso 0.5 1 d . . P C 5
N42A N 1.0589(14) 0.8954(13) -0.3736(11) 0.048(7) Uiso 0.5 1 d . . P C 5
C61A C 1.0965(14) 0.9343(13) -0.4021(12) 0.039(6) Uiso 0.5 1 d . . P C 5
C62A C 1.1621(18) 0.9319(17) -0.4001(15) 0.060(8) Uiso 0.5 1 d . . P C 5
C63A C 1.1623(17) 0.8864(16) -0.3708(14) 0.054(8) Uiso 0.5 1 d . . P C 5
N41B N 1.0776(14) 0.8437(13) -0.3829(12) 0.050(7) Uiso 0.5 1 d . . P C 6
N42B N 1.0406(13) 0.8736(12) -0.3986(11) 0.043(6) Uiso 0.5 1 d . . P C 6
C61B C 1.071(3) 0.900(3) -0.440(2) 0.133(19) Uiso 0.5 1 d . . P C 6
C62B C 1.140(3) 0.896(2) -0.435(2) 0.102(14) Uiso 0.5 1 d . . P C 6
C63B C 1.1417(17) 0.8567(16) -0.3998(14) 0.054(8) Uiso 0.5 1 d . . P C 6
N43 N 0.9357(7) 0.9279(7) -0.4108(6) 0.066(4) Uani 1 1 d . . . . .
N44 N 0.9113(7) 0.9729(7) -0.3858(6) 0.067(4) Uani 1 1 d . . . . .
N45 N 1.0218(6) 0.9401(6) -0.2147(6) 0.066(4) Uani 1 1 d . . . . .
N46 N 0.9800(6) 0.9766(6) -0.2040(6) 0.057(4) Uani 1 1 d . . . . .
N47 N 0.8767(6) 0.9989(5) -0.1313(5) 0.048(3) Uani 1 1 d . . . . .
N48 N 0.8286(7) 0.9842(6) -0.0982(6) 0.065(4) Uani 1 1 d . . . . .
N49A N 0.7466(8) 0.9134(7) -0.0287(6) 0.034(4) Uiso 0.67 1 d . . P D 7
N50A N 0.6923(8) 0.8656(7) -0.0179(6) 0.031(3) Uiso 0.67 1 d . . P D 7
C73A C 0.6850(10) 0.8859(9) 0.0333(8) 0.040(5) Uiso 0.67 1 d . . P D 7
C74A C 0.7367(11) 0.9486(10) 0.0582(8) 0.043(5) Uiso 0.67 1 d . . P D 7
C75A C 0.7736(11) 0.9635(10) 0.0168(8) 0.044(5) Uiso 0.67 1 d . . P D 7
C99 C 0.8472(14) 0.8618(13) 0.0608(11) 0.122(8) Uiso 1 1 d . . . E 7
C100 C 0.8562(13) 0.8937(12) 0.1263(11) 0.124(9) Uiso 1 1 d D . . E 7
C101 C 0.8010(14) 0.8462(13) 0.1508(11) 0.130(9) Uiso 1 1 d D . . E 7
N49B N 0.787(2) 0.9014(17) -0.0182(15) 0.049(9) Uiso 0.33 1 d . . P D 8
N50B N 0.731(2) 0.854(2) -0.0070(17) 0.064(11) Uiso 0.33 1 d . . P D 8
C73B C 0.737(3) 0.859(3) 0.048(2) 0.081(17) Uiso 0.33 1 d . . P D 8
C74B C 0.802(3) 0.914(3) 0.074(2) 0.082(17) Uiso 0.33 1 d . . P D 8
C75B C 0.831(3) 0.935(3) 0.028(2) 0.075(15) Uiso 0.33 1 d . . P D 8
N51 N 0.5622(7) 0.7510(6) -0.0442(6) 0.067(4) Uani 1 1 d . . . . .
N52 N 0.5237(6) 0.6862(6) -0.0562(5) 0.053(3) Uani 1 1 d . . . . .
N53 N 0.4914(5) 0.5438(5) -0.0963(4) 0.035(2) Uani 1 1 d . . . . .
N54 N 0.5234(6) 0.5004(5) -0.1003(4) 0.041(3) Uani 1 1 d . . . . .
N55 N 0.6577(6) 0.4841(6) -0.0785(4) 0.045(3) Uani 1 1 d . . . . .
N56 N 0.7223(6) 0.4816(6) -0.0839(4) 0.045(3) Uani 1 1 d . . . . .
N57 N 0.8353(6) 0.4643(6) -0.1410(5) 0.051(3) Uani 1 1 d . . . . .
N58 N 0.9021(7) 0.4926(7) -0.1569(5) 0.059(4) Uani 1 1 d . . . . .
N59 N 1.0204(6) 0.5967(6) -0.1893(4) 0.043(3) Uani 1 1 d . . . . .
N60 N 1.0538(5) 0.6583(5) -0.1935(4) 0.040(3) Uani 1 1 d . . . . .
N61 N 1.0778(6) 0.7964(6) -0.1672(6) 0.060(4) Uani 1 1 d . . . . .
N62 N 1.0762(7) 0.8520(6) -0.1767(7) 0.070(4) Uani 1 1 d . . . . .
N63 N 0.8612(13) 0.7622(11) -0.0023(10) 0.138(8) Uiso 1 1 d . . . . .
C1 C 0.4564(7) 0.8184(7) -0.2530(6) 0.046(4) Uani 1 1 d . . . . .
H1 H 0.4157 0.7969 -0.2409 0.056 Uiso 1 1 calc R U . . .
C2 C 0.4790(7) 0.8821(7) -0.2541(7) 0.056(4) Uani 1 1 d . . . . .
H2 H 0.4569 0.9110 -0.2435 0.067 Uiso 1 1 calc R U . . .
C3 C 0.5412(8) 0.8942(7) -0.2741(7) 0.055(4) Uani 1 1 d . . . . .
H3 H 0.5692 0.9336 -0.2791 0.066 Uiso 1 1 calc R U . . .
C4 C 0.3342(8) 0.5516(8) -0.3273(6) 0.052(4) Uani 1 1 d . . . . .
H4 H 0.3117 0.5065 -0.3399 0.063 Uiso 1 1 calc R U . . .
C5 C 0.2990(7) 0.5926(7) -0.3191(6) 0.049(4) Uani 1 1 d . . . . .
H5 H 0.2503 0.5821 -0.3238 0.059 Uiso 1 1 calc R U . . .
C6 C 0.3531(7) 0.6534(7) -0.3021(6) 0.045(4) Uani 1 1 d . . . . .
H6 H 0.3464 0.6924 -0.2944 0.054 Uiso 1 1 calc R U . . .
C7 C 0.4319(8) 0.3721(9) -0.4115(6) 0.060(4) Uani 1 1 d . . . . .
H7 H 0.4394 0.3335 -0.4210 0.071 Uiso 1 1 calc R U . . .
C8 C 0.3768(8) 0.3839(8) -0.4375(7) 0.064(5) Uani 1 1 d . . . . .
H8 H 0.3422 0.3562 -0.4679 0.077 Uiso 1 1 calc R U . . .
C9 C 0.3853(8) 0.4447(8) -0.4085(6) 0.055(4) Uani 1 1 d . . . . .
H9 H 0.3549 0.4652 -0.4154 0.067 Uiso 1 1 calc R U . . .
C10 C 0.6330(7) 0.3016(7) -0.3664(6) 0.049(4) Uani 1 1 d . . . . .
H10 H 0.6690 0.2862 -0.3716 0.058 Uiso 1 1 calc R U . . .
C11 C 0.5669(7) 0.2653(6) -0.3585(6) 0.046(4) Uani 1 1 d . . . . .
H11 H 0.5497 0.2223 -0.3577 0.055 Uiso 1 1 calc R U . . .
C12 C 0.5320(7) 0.3076(7) -0.3522(6) 0.049(4) Uani 1 1 d . . . . .
H12 H 0.4857 0.2976 -0.3461 0.058 Uiso 1 1 calc R U . . .
C13 C 0.8669(8) 0.4330(8) -0.4469(6) 0.054(4) Uani 1 1 d . . . . .
H13 H 0.9062 0.4534 -0.4610 0.065 Uiso 1 1 calc R U . . .
C14 C 0.8342(9) 0.3674(8) -0.4567(7) 0.071(5) Uani 1 1 d . . . . .
H14 H 0.8459 0.3351 -0.4782 0.086 Uiso 1 1 calc R U . . .
C15 C 0.7800(9) 0.3595(7) -0.4278(7) 0.061(5) Uani 1 1 d . . . . .
H15 H 0.7485 0.3196 -0.4259 0.073 Uiso 1 1 calc R U . . .
C16 C 0.9608(8) 0.6861(8) -0.4578(6) 0.052(4) Uani 1 1 d . . . . .
H16 H 0.9702 0.7256 -0.4656 0.063 Uiso 1 1 calc R U . . .
C17 C 1.0013(7) 0.6475(7) -0.4675(6) 0.048(4) Uani 1 1 d . . . . .
H17 H 1.0419 0.6561 -0.4829 0.057 Uiso 1 1 calc R U . . .
C18 C 0.9685(7) 0.5950(7) -0.4497(5) 0.045(4) Uani 1 1 d . . . . .
H18 H 0.9831 0.5608 -0.4507 0.054 Uiso 1 1 calc R U . . .
C19 C 0.7647(8) 0.7809(7) -0.4914(6) 0.054(4) Uani 1 1 d . . . . .
H19 H 0.7381 0.8052 -0.4969 0.065 Uiso 1 1 calc R U . . .
C20 C 0.7941(8) 0.7523(8) -0.5306(6) 0.060(4) Uani 1 1 d . . . . .
H20 H 0.7936 0.7549 -0.5662 0.072 Uiso 1 1 calc R U . . .
C21 C 0.8237(9) 0.7195(8) -0.5057(6) 0.058(4) Uani 1 1 d . . . . .
H21 H 0.8457 0.6932 -0.5229 0.070 Uiso 1 1 calc R U . . .
C22 C 0.6629(10) 0.9246(9) -0.3609(7) 0.076(5) Uani 1 1 d . . . . .
H22 H 0.6335 0.9437 -0.3453 0.091 Uiso 1 1 calc R U . . .
C23 C 0.7024(9) 0.9464(8) -0.3987(7) 0.063(5) Uani 1 1 d . . . . .
H23 H 0.7056 0.9810 -0.4127 0.076 Uiso 1 1 calc R U . . .
C24 C 0.7362(9) 0.9023(8) -0.4102(7) 0.066(5) Uani 1 1 d . . . . .
H24 H 0.7670 0.9029 -0.4347 0.079 Uiso 1 1 calc R U . . .
C25 C 0.8570(9) 1.1305(8) -0.2421(10) 0.087(7) Uani 1 1 d . . . . .
H25 H 0.8394 1.1534 -0.2160 0.105 Uiso 1 1 calc R U . . .
C26 C 0.9096(9) 1.1579(8) -0.2682(10) 0.090(7) Uani 1 1 d . . . . .
H26 H 0.9334 1.2020 -0.2641 0.108 Uiso 1 1 calc R U . . .
C27 C 0.9204(9) 1.1080(8) -0.3012(9) 0.083(6) Uani 1 1 d . . . . .
H27 H 0.9535 1.1124 -0.3240 0.100 Uiso 1 1 calc R U . . .
C28 C 0.6219(8) 1.0544(7) -0.1740(8) 0.065(5) Uani 1 1 d . . . . .
H28 H 0.5909 1.0530 -0.1496 0.078 Uiso 1 1 calc R U . . .
C29 C 0.6323(9) 1.0916(7) -0.2101(9) 0.080(6) Uani 1 1 d . . . . .
H29 H 0.6079 1.1174 -0.2165 0.096 Uiso 1 1 calc R U . . .
C30 C 0.6859(8) 1.0825(7) -0.2344(8) 0.067(5) Uani 1 1 d . . . . .
H30 H 0.7068 1.1041 -0.2587 0.081 Uiso 1 1 calc R U . . .
C31 C 0.5548(9) 0.9486(8) -0.0336(7) 0.061(4) Uani 1 1 d . . . . .
H31 H 0.5203 0.9270 -0.0160 0.073 Uiso 1 1 calc R U . . .
C32 C 0.5971(9) 1.0120(9) -0.0146(7) 0.070(5) Uani 1 1 d . . . . .
H32 H 0.5977 1.0418 0.0172 0.084 Uiso 1 1 calc R U . . .
C33 C 0.6399(9) 1.0233(8) -0.0530(8) 0.074(5) Uani 1 1 d . . . . .
H33 H 0.6758 1.0627 -0.0512 0.089 Uiso 1 1 calc R U . . .
C34 C 0.3197(7) 0.7587(7) -0.1521(6) 0.050(4) Uani 1 1 d . . . . .
H34 H 0.2762 0.7235 -0.1637 0.060 Uiso 1 1 calc R U . . .
C35 C 0.3279(8) 0.8221(8) -0.1397(7) 0.061(4) Uani 1 1 d . . . . .
H35 H 0.2923 0.8384 -0.1410 0.073 Uiso 1 1 calc R U . . .
C36 C 0.3982(9) 0.8562(8) -0.1251(6) 0.059(4) Uani 1 1 d . . . . .
H36 H 0.4199 0.9014 -0.1151 0.071 Uiso 1 1 calc R U . . .
C37 C 0.2526(7) 0.5208(7) -0.1567(7) 0.052(4) Uani 1 1 d . . . . .
H37 H 0.2285 0.4759 -0.1694 0.063 Uiso 1 1 calc R U . . .
C38 C 0.2346(8) 0.5620(8) -0.1189(7) 0.059(4) Uani 1 1 d . . . . .
H38 H 0.1969 0.5509 -0.1007 0.071 Uiso 1 1 calc R U . . .
C39 C 0.2835(8) 0.6231(8) -0.1133(6) 0.054(4) Uani 1 1 d . . . . .
H39 H 0.2844 0.6616 -0.0906 0.065 Uiso 1 1 calc R U . . .
C40 C 0.2813(8) 0.3523(9) -0.3219(8) 0.081(6) Uani 1 1 d . . . . .
H40 H 0.2847 0.3160 -0.3449 0.097 Uiso 1 1 calc R U . . .
C41 C 0.2224(9) 0.3683(10) -0.3241(8) 0.081(6) Uani 1 1 d . . . . .
H41 H 0.1794 0.3461 -0.3487 0.098 Uiso 1 1 calc R U . . .
C42 C 0.2406(8) 0.4233(9) -0.2826(7) 0.059(4) Uani 1 1 d . . . . .
H42 H 0.2112 0.4457 -0.2737 0.071 Uiso 1 1 calc R U . . .
C46 C 0.6695(9) 0.2681(7) -0.1642(7) 0.060(5) Uani 1 1 d . . . . .
H46 H 0.7034 0.2501 -0.1694 0.071 Uiso 1 1 calc R U . . .
C47 C 0.6287(11) 0.2606(9) -0.1265(9) 0.092(7) Uani 1 1 d . . . . .
H47 H 0.6298 0.2384 -0.1007 0.110 Uiso 1 1 calc R U . . .
C48 C 0.5852(12) 0.2926(11) -0.1340(10) 0.111(9) Uani 1 1 d . . . . .
H48 H 0.5506 0.2958 -0.1138 0.133 Uiso 1 1 calc R U . . .
C49 C 0.8056(8) 0.2485(7) -0.3223(7) 0.058(4) Uani 1 1 d . . . . .
H49 H 0.8413 0.2472 -0.3418 0.070 Uiso 1 1 calc R U . . .
C50 C 0.7500(9) 0.1954(7) -0.3203(7) 0.065(5) Uani 1 1 d . . . . .
H50 H 0.7410 0.1518 -0.3364 0.077 Uiso 1 1 calc R U . . .
C51 C 0.7093(8) 0.2211(7) -0.2886(6) 0.052(4) Uani 1 1 d . . . . .
H51 H 0.6667 0.1966 -0.2804 0.062 Uiso 1 1 calc R U . . .
C52 C 1.0591(7) 0.4208(8) -0.2936(6) 0.053(4) Uani 1 1 d . . . . .
H52 H 1.1021 0.4444 -0.3018 0.064 Uiso 1 1 calc R U . . .
C53 C 1.0475(8) 0.3707(8) -0.2704(7) 0.063(5) Uani 1 1 d . . . . .
H53 H 1.0800 0.3535 -0.2603 0.076 Uiso 1 1 calc R U . . .
C54 C 0.9778(8) 0.3516(8) -0.2654(7) 0.065(5) Uani 1 1 d . . . . .
H54 H 0.9545 0.3186 -0.2504 0.078 Uiso 1 1 calc R U . . .
C55 C 1.1296(7) 0.5873(8) -0.3999(6) 0.055(4) Uani 1 1 d . . . . .
H55 H 1.1582 0.6239 -0.4086 0.066 Uiso 1 1 calc R U . . .
C56 C 1.1226(7) 0.5241(8) -0.4245(6) 0.053(4) Uani 1 1 d . . . . .
H56 H 1.1453 0.5101 -0.4517 0.063 Uiso 1 1 calc R U . . .
C57 C 1.0754(7) 0.4875(8) -0.4000(6) 0.049(4) Uani 1 1 d . . . . .
H57 H 1.0594 0.4425 -0.4084 0.059 Uiso 1 1 calc R U . . .
C58 C 1.2063(9) 0.8294(9) -0.2846(8) 0.085(6) Uani 1 1 d . . . . .
H58 H 1.2189 0.8743 -0.2750 0.102 Uiso 1 1 calc R U . . .
C59 C 1.2526(8) 0.7995(9) -0.2768(8) 0.081(6) Uani 1 1 d . . . . .
H59 H 1.3010 0.8192 -0.2621 0.097 Uiso 1 1 calc R U . . .
C60 C 1.2109(8) 0.7338(10) -0.2958(8) 0.071(5) Uani 1 1 d . . . . .
H60 H 1.2266 0.7003 -0.2964 0.085 Uiso 1 1 calc R U . . .
C207 C 0.8986(9) 1.0020(9) -0.4223(9) 0.078(6) Uani 1 1 d . . . . .
H64 H 0.8807 1.0346 -0.4154 0.093 Uiso 1 1 calc R U . . .
C65 C 0.9147(11) 0.9788(10) -0.4704(9) 0.093(7) Uani 1 1 d . . . . .
H65 H 0.9107 0.9915 -0.5020 0.112 Uiso 1 1 calc R U . . .
C66 C 0.9392(11) 0.9308(10) -0.4621(9) 0.092(7) Uani 1 1 d . . . . .
H66 H 0.9550 0.9056 -0.4876 0.110 Uiso 1 1 calc R U . . .
C67 C 1.0034(11) 1.0285(10) -0.2216(10) 0.109(8) Uani 1 1 d . . . . .
H67 H 0.9865 1.0617 -0.2161 0.131 Uiso 1 1 calc R U . . .
C68 C 1.0579(13) 1.0252(11) -0.2499(12) 0.137(11) Uani 1 1 d . . . . .
H68 H 1.0812 1.0525 -0.2698 0.165 Uiso 1 1 calc R U . . .
C69 C 1.0687(10) 0.9713(10) -0.2411(10) 0.103(8) Uani 1 1 d . . . . .
H69 H 1.1047 0.9586 -0.2525 0.124 Uiso 1 1 calc R U . . .
C70 C 0.8262(9) 1.0399(7) -0.0698(8) 0.074(5) Uani 1 1 d . . . . .
H70 H 0.7975 1.0439 -0.0443 0.089 Uiso 1 1 calc R U . . .
C71 C 0.8735(10) 1.0906(8) -0.0844(8) 0.078(5) Uani 1 1 d . . . . .
H71 H 0.8828 1.1347 -0.0708 0.093 Uiso 1 1 calc R U . . .
C72 C 0.9033(8) 1.0627(8) -0.1228(7) 0.063(5) Uani 1 1 d . . . . .
H72 H 0.9373 1.0850 -0.1403 0.076 Uiso 1 1 calc R U . . .
C76 C 0.4691(9) 0.6792(8) -0.0293(7) 0.068(5) Uani 1 1 d . . . . .
H76 H 0.4341 0.6397 -0.0302 0.081 Uiso 1 1 calc R U . . .
C77 C 0.4732(13) 0.7392(9) -0.0004(9) 0.116(9) Uani 1 1 d . . . . .
H77 H 0.4435 0.7482 0.0227 0.139 Uiso 1 1 calc R U . . .
C78 C 0.5292(11) 0.7823(8) -0.0126(8) 0.093(7) Uani 1 1 d . . . . .
H78 H 0.5431 0.8273 -0.0008 0.111 Uiso 1 1 calc R U . . .
C79 C 0.4756(7) 0.4425(7) -0.0997(6) 0.045(3) Uani 1 1 d . . . . .
H79 H 0.4852 0.4054 -0.1009 0.054 Uiso 1 1 calc R U . . .
C80 C 0.4094(8) 0.4466(7) -0.0971(6) 0.052(4) Uani 1 1 d . . . . .
H80 H 0.3666 0.4138 -0.0975 0.063 Uiso 1 1 calc R U . . .
C81 C 0.4227(7) 0.5108(7) -0.0938(6) 0.045(4) Uani 1 1 d . . . . .
H81 H 0.3889 0.5292 -0.0903 0.054 Uiso 1 1 calc R U . . .
C82 C 0.7428(9) 0.4647(10) -0.0424(7) 0.081(6) Uani 1 1 d . . . . .
H82 H 0.7853 0.4590 -0.0363 0.097 Uiso 1 1 calc R U . . .
C83 C 0.6941(9) 0.4562(11) -0.0086(8) 0.088(7) Uani 1 1 d . . . . .
H83 H 0.6965 0.4447 0.0237 0.106 Uiso 1 1 calc R U . . .
C84 C 0.6403(9) 0.4690(9) -0.0344(6) 0.065(5) Uani 1 1 d . . . . .
H84 H 0.5984 0.4670 -0.0223 0.078 Uiso 1 1 calc R U . . .
C85 C 0.9339(11) 0.4525(11) -0.1537(10) 0.104(8) Uani 1 1 d . . . . .
H85 H 0.9783 0.4583 -0.1625 0.124 Uiso 1 1 calc R U . . .
C86 C 0.8946(11) 0.4003(12) -0.1358(10) 0.112(9) Uani 1 1 d . . . . .
H86 H 0.9061 0.3661 -0.1304 0.134 Uiso 1 1 calc R U . . .
C87 C 0.8336(9) 0.4126(8) -0.1282(7) 0.067(5) Uani 1 1 d . . . . .
H87 H 0.7962 0.3867 -0.1154 0.080 Uiso 1 1 calc R U . . .
C88 C 1.1196(7) 0.6660(7) -0.2021(6) 0.046(4) Uani 1 1 d . . . . .
H88 H 1.1529 0.7038 -0.2062 0.056 Uiso 1 1 calc R U . . .
C89 C 1.1302(6) 0.6107(6) -0.2037(6) 0.041(3) Uani 1 1 d . . . . .
H89 H 1.1710 0.6031 -0.2092 0.049 Uiso 1 1 calc R U . . .
C90 C 1.0671(6) 0.5676(7) -0.1956(6) 0.043(3) Uani 1 1 d . . . . .
H90 H 1.0585 0.5252 -0.1947 0.052 Uiso 1 1 calc R U . . .
C91 C 1.1335(9) 0.9011(8) -0.1491(9) 0.085(7) Uani 1 1 d . . . . .
H91 H 1.1440 0.9439 -0.1496 0.102 Uiso 1 1 calc R U . . .
C92 C 1.1768(9) 0.8815(8) -0.1189(9) 0.086(7) Uani 1 1 d . . . . .
H92 H 1.2205 0.9069 -0.0960 0.103 Uiso 1 1 calc R U . . .
C93 C 1.1391(9) 0.8146(8) -0.1312(8) 0.070(5) Uani 1 1 d . . . . .
H93 H 1.1537 0.7866 -0.1169 0.084 Uiso 1 1 calc R U . . .
C94 C 0.8811(14) 0.8107(13) -0.0419(11) 0.123(9) Uiso 1 1 d . . . . .
C95 C 0.9612(13) 0.8597(12) -0.0305(10) 0.114(8) Uiso 1 1 d . . . . .
C96 C 0.9606(12) 0.9028(11) -0.0674(9) 0.094(6) Uiso 1 1 d . . . . .
C97 C 1.0307(18) 0.9514(16) -0.0636(13) 0.166(12) Uiso 1 1 d . . . . .
C98 C 0.8777(15) 0.8060(14) 0.0575(12) 0.138(10) Uiso 1 1 d . . . . .
C102 C 0.7812(15) 0.7199(13) -0.0200(11) 0.126(9) Uiso 1 1 d . . . . .
C103 C 0.7515(17) 0.6665(15) 0.0076(12) 0.148(10) Uiso 1 1 d . . . . .
C104 C 0.6786(15) 0.6514(13) 0.0026(11) 0.128(9) Uiso 1 1 d . . . . .
C105 C 0.6494(15) 0.6956(14) 0.0412(12) 0.138(10) Uiso 1 1 d . . . . .
C106 C 0.9169(14) 0.7290(13) -0.0032(11) 0.127(9) Uiso 1 1 d . . . . .
C107 C 0.9003(18) 0.6806(17) -0.0618(15) 0.184(14) Uiso 1 1 d D . . . .
C108 C 0.9704(15) 0.6669(16) -0.0571(14) 0.168(12) Uiso 1 1 d D . . . .
C109 C 0.950(3) 0.606(2) -0.036(3) 0.38(4) Uiso 1 1 d D . . . .
N64 N 0.5530(12) 0.2912(12) 0.4546(9) 0.055(7) Uiso 0.5 1 d D . P F 9
C110 C 0.606(3) 0.3622(19) 0.483(2) 0.11(3) Uiso 0.5 1 d D . P F 9
C111 C 0.640(3) 0.410(2) 0.4508(16) 0.11(3) Uiso 0.5 1 d D . P F 9
C112 C 0.7087(16) 0.4658(15) 0.4851(15) 0.080(11) Uiso 0.5 1 d D . P F 9
C113 C 0.690(3) 0.513(2) 0.5286(18) 0.115(17) Uiso 0.5 1 d D . P F 9
C114 C 0.4926(14) 0.2891(16) 0.4137(11) 0.056(8) Uiso 0.5 1 d D . P F 9
C115 C 0.443(2) 0.320(2) 0.4397(17) 0.100(14) Uiso 0.5 1 d D . P F 9
C116 C 0.465(3) 0.3890(17) 0.432(4) 0.40(10) Uiso 0.5 1 d D . P F 9
C117 C 0.389(3) 0.371(3) 0.401(2) 0.120(17) Uiso 0.5 1 d D . P F 9
C118 C 0.5193(17) 0.2487(14) 0.4900(13) 0.071(10) Uiso 0.5 1 d D . P F 9
C119 C 0.4710(17) 0.1772(14) 0.4602(13) 0.075(10) Uiso 0.5 1 d D . P F 9
C120 C 0.451(3) 0.143(2) 0.5048(17) 0.087(15) Uiso 0.5 1 d D . P F 9
C121 C 0.397(3) 0.165(3) 0.532(2) 0.16(2) Uiso 0.5 1 d D . P F 9
C122 C 0.589(3) 0.255(2) 0.4166(17) 0.097(9) Uiso 0.5 1 d D . P F 9
C123 C 0.644(3) 0.239(4) 0.449(3) 0.16(3) Uiso 0.5 1 d D . P F 9
C124 C 0.652(4) 0.192(5) 0.398(4) 0.26(5) Uiso 0.5 1 d D . P F 9
C125 C 0.732(3) 0.220(4) 0.422(3) 0.16(3) Uiso 0.5 1 d D . P F 9
N964 N 0.5468(15) 0.3136(13) 0.4519(13) 0.095(13) Uiso 0.5 1 d D . P G 10
C910 C 0.603(3) 0.372(3) 0.4931(17) 0.10(3) Uiso 0.5 1 d D . P G 10
C911 C 0.652(3) 0.414(2) 0.462(3) 0.11(3) Uiso 0.5 1 d D . P G 10
C912 C 0.680(3) 0.474(3) 0.512(2) 0.16(2) Uiso 0.5 1 d D . P G 10
C913 C 0.741(2) 0.5264(16) 0.4975(18) 0.103(14) Uiso 0.5 1 d D . P G 10
C914 C 0.4953(18) 0.3205(19) 0.4112(14) 0.076(11) Uiso 0.5 1 d D . P G 10
C915 C 0.462(2) 0.366(3) 0.4408(17) 0.110(16) Uiso 0.5 1 d D . P G 10
C916 C 0.403(2) 0.3463(19) 0.3914(16) 0.084(13) Uiso 0.5 1 d D . P G 10
C917 C 0.369(2) 0.3971(18) 0.4089(16) 0.081(12) Uiso 0.5 1 d D . P G 10
C918 C 0.5159(19) 0.2845(19) 0.4948(14) 0.090(13) Uiso 0.5 1 d D . P G 10
C919 C 0.445(2) 0.227(2) 0.470(2) 0.123(17) Uiso 0.5 1 d D . P G 10
C920 C 0.431(3) 0.186(3) 0.511(2) 0.15(2) Uiso 0.5 1 d D . P G 10
C921 C 0.481(3) 0.149(3) 0.512(2) 0.110(19) Uiso 0.5 1 d D . P G 10
C922 C 0.585(2) 0.278(2) 0.4186(16) 0.097(9) Uiso 0.5 1 d D . P G 10
C923 C 0.646(2) 0.261(2) 0.4412(17) 0.079(13) Uiso 0.5 1 d D . P G 10
C924 C 0.688(3) 0.236(2) 0.3997(19) 0.108(15) Uiso 0.5 1 d D . P G 10
C925 C 0.698(5) 0.183(4) 0.423(3) 0.18(3) Uiso 0.5 1 d D . P G 10
C200 C 0.7200(14) 0.9871(16) 0.2150(15) 0.100(13) Uiso 0.5 1 d D . P H 11
C201 C 0.6490(10) 0.9587(10) 0.1787(9) 0.091(12) Uiso 0.5 1 d DG . P H 11
C202 C 0.6221(11) 0.9981(8) 0.1580(10) 0.072(10) Uiso 0.5 1 d DG . P H 11
C203 C 0.5564(11) 0.9709(11) 0.1230(9) 0.074(10) Uiso 0.5 1 d G . P H 11
C204 C 0.5176(10) 0.9041(11) 0.1087(9) 0.064(9) Uiso 0.5 1 d G . P H 11
C205 C 0.5444(12) 0.8646(8) 0.1295(11) 0.125(17) Uiso 0.5 1 d G . P H 11
C206 C 0.6101(12) 0.8919(10) 0.1645(10) 0.075(10) Uiso 0.5 1 d DG . P H 11
C300 C 0.097(3) 0.416(2) 0.923(4) 0.32(6) Uiso 0.5 1 d D . P I 12
C301 C 0.1150(17) 0.3619(14) 0.8913(11) 0.126(17) Uiso 0.5 1 d DG . P I 12
C302 C 0.1812(14) 0.3756(12) 0.8766(12) 0.092(12) Uiso 0.5 1 d DG . P I 12
C303 C 0.1913(13) 0.3309(15) 0.8345(13) 0.111(15) Uiso 0.5 1 d G . P I 12
C304 C 0.1351(17) 0.2726(13) 0.8070(11) 0.105(14) Uiso 0.5 1 d G . P I 12
C305 C 0.0688(14) 0.2590(12) 0.8216(13) 0.094(13) Uiso 0.5 1 d G . P I 12
C306 C 0.0588(13) 0.3036(16) 0.8638(14) 0.16(2) Uiso 0.5 1 d DG . P I 12
C400 C 0.174(2) 0.771(2) 0.1202(14) 0.112(15) Uiso 0.5 1 d D . P J 13
C401 C 0.1919(18) 0.7547(15) 0.0653(13) 0.128(18) Uiso 0.5 1 d DG . P J 13
C402 C 0.2434(17) 0.8017(15) 0.0492(15) 0.15(2) Uiso 0.5 1 d DG . P J 13
C403 C 0.254(2) 0.789(2) -0.0043(16) 0.135(19) Uiso 0.5 1 d G . P J 13
C404 C 0.213(3) 0.729(2) -0.0416(13) 0.30(4) Uiso 0.5 1 d G . P J 13
C405 C 0.161(3) 0.6818(19) -0.0255(16) 0.24(3) Uiso 0.5 1 d G . P J 13
C406 C 0.151(2) 0.6948(15) 0.0280(17) 0.23(4) Uiso 0.5 1 d DG . P J 13
C700 C 0.423(4) 0.953(4) 0.404(3) 0.25(4) Uiso 0.5 1 d D . P K 14
C701 C 0.478(3) 0.963(2) 0.370(2) 0.20(3) Uiso 0.5 1 d DG . P K 14
C702 C 0.486(3) 0.9086(19) 0.337(2) 0.27(4) Uiso 0.5 1 d DG . P K 14
C703 C 0.543(4) 0.917(3) 0.311(2) 0.27(4) Uiso 0.5 1 d G . P K 14
C704 C 0.594(3) 0.978(4) 0.318(2) 0.30(4) Uiso 0.5 1 d G . P K 14
C705 C 0.587(3) 1.033(3) 0.351(3) 0.24(3) Uiso 0.5 1 d G . P K 14
C706 C 0.529(3) 1.0247(19) 0.377(2) 0.24(4) Uiso 0.5 1 d DG . P K 14
C500 C 0.7680(18) 0.100(2) 0.542(3) 0.16(2) Uiso 0.5 1 d D . P L 15
C501 C 0.8201(19) 0.166(2) 0.5397(19) 0.113(15) Uiso 0.5 1 d D . P L 15
C502 C 0.8959(15) 0.1787(16) 0.5625(18) 0.104(14) Uiso 0.5 1 d D . P L 15
C503 C 0.9422(16) 0.2506(15) 0.5705(15) 0.082(11) Uiso 0.5 1 d D . P L 15
C504 C 1.0193(14) 0.2617(15) 0.5892(16) 0.086(12) Uiso 0.5 1 d D . P L 15
C505 C 1.024(2) 0.202(2) 0.603(2) 0.135(19) Uiso 0.5 1 d D . P L 15
C600 C 1.302(4) 0.080(5) 0.570(4) 0.29(5) Uiso 0.5 1 d D . P M 16
C601 C 1.297(3) 0.132(4) 0.618(4) 0.33(6) Uiso 0.5 1 d D . P M 16
C602 C 1.217(3) 0.119(4) 0.618(3) 0.19(3) Uiso 0.5 1 d D . P M 16
C603 C 1.171(2) 0.128(2) 0.6609(16) 0.122(17) Uiso 0.5 1 d D . P M 16
C604 C 1.102(2) 0.125(2) 0.632(2) 0.124(17) Uiso 0.5 1 d D . P M 16
C605 C 1.084(4) 0.184(3) 0.628(3) 0.18(3) Uiso 0.5 1 d D . P M 16


_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
As1 O32B 1.56(2) . ?
As1 O34A 1.605(16) . ?
As1 O33 1.637(8) . ?
As1 O34B 1.710(19) . ?
As1 O32A 1.72(2) . ?
As1 O35A 1.77(2) . ?
As1 O35B 1.79(2) . ?
Cu1 O8 1.924(9) . ?
Cu1 O1 1.951(8) . ?
Cu1 N16 1.975(11) . ?
Cu1 N1 1.994(10) . ?
Cu2 O2 1.916(8) . ?
Cu2 O1 1.939(8) . ?
Cu2 N2 1.949(10) . ?
Cu2 N3 2.001(11) . ?
Cu3 O3 1.911(8) . ?
Cu3 O2 1.926(9) . ?
Cu3 N5 1.966(11) . ?
Cu3 N4 2.010(11) . ?
Cu4 O3 1.901(9) . ?
Cu4 O4 1.921(8) . ?
Cu4 N7 1.964(10) . ?
Cu4 N6 1.979(11) . ?
Cu5 O5 1.901(8) . ?
Cu5 O4 1.963(8) . ?
Cu5 N8 1.991(11) . ?
Cu5 N9 2.000(10) . ?
Cu6 O5 1.917(8) . ?
Cu6 O6 1.967(8) . ?
Cu6 N11 1.980(10) . ?
Cu6 N10 2.000(12) . ?
Cu6 O19 2.432(8) . ?
Cu7 O7 1.878(9) . ?
Cu7 O6 1.905(8) . ?
Cu7 N13 1.970(11) . ?
Cu7 N12 1.981(11) . ?
Cu8 O7 1.921(9) . ?
Cu8 O8 1.927(9) . ?
Cu8 N14 1.977(12) . ?
Cu8 N15 2.003(11) . ?
Cu9 O22 1.916(9) . ?
Cu9 O9 1.932(8) . ?
Cu9 N17 1.939(13) . ?
Cu9 N44 1.963(12) . ?
Cu10 O9 1.932(8) . ?
Cu10 O10 1.940(8) . ?
Cu10 N19 1.945(11) . ?
Cu10 N18 1.972(11) . ?
Cu11 O10 1.917(9) . ?
Cu11 O11 1.927(9) . ?
Cu11 N21 1.946(12) . ?
Cu11 N20 1.958(12) . ?
Cu12 O11 1.922(9) . ?
Cu12 O12 1.926(8) . ?
Cu12 N22 1.939(12) . ?
Cu12 N23 1.963(11) . ?
Cu13 O13 1.912(8) . ?
Cu13 O12 1.931(8) . ?
Cu13 N24 1.935(10) . ?
Cu13 N25 1.960(11) . ?
Cu14 O14 1.913(8) . ?
Cu14 O13 1.926(9) . ?
Cu14 N27 1.966(12) . ?
Cu14 N26 1.978(10) . ?
Cu15 N29A 1.89(3) . ?
Cu15 O14 1.888(8) . ?
Cu15 O15 1.914(9) . ?
Cu15 N28 1.963(12) . ?
Cu15 N29B 2.02(2) . ?
Cu16 O15 1.906(9) . ?
Cu16 N30B 1.905(19) . ?
Cu16 O16 1.915(8) . ?
Cu16 N31 1.965(12) . ?
Cu16 N30A 2.06(2) . ?
Cu17 O17 1.917(8) . ?
Cu17 O16 1.930(8) . ?
Cu17 N33 1.950(10) . ?
Cu17 N32 1.952(10) . ?
Cu18 O18 1.906(8) . ?
Cu18 O17 1.927(8) . ?
Cu18 N35 1.947(11) . ?
Cu18 N34 1.954(11) . ?
Cu19 O18 1.921(7) . ?
Cu19 O19 1.927(8) . ?
Cu19 N37 1.944(10) . ?
Cu19 N36 1.955(11) . ?
Cu20 O19 1.908(8) . ?
Cu20 O20 1.937(8) . ?
Cu20 N39 1.938(11) . ?
Cu20 N38 1.954(11) . ?
Cu21 O20 1.900(9) . ?
Cu21 O21 1.914(9) . ?
Cu21 N41A 1.92(2) . ?
Cu21 N40 1.967(13) . ?
Cu21 N41B 2.04(3) . ?
Cu22 O22 1.908(8) . ?
Cu22 O21 1.919(9) . ?
Cu22 N42B 1.95(2) . ?
Cu22 N43 1.978(13) . ?
Cu22 N42A 1.99(2) . ?
Cu23 O31 1.911(9) . ?
Cu23 O23 1.920(9) . ?
Cu23 N45 1.955(12) . ?
Cu23 N62 1.966(13) . ?
Cu24 O24 1.921(9) . ?
Cu24 O23 1.953(9) . ?
Cu24 N47 1.973(12) . ?
Cu24 N46 1.999(11) . ?
Cu24 O9 2.363(9) . ?
Cu25 O24 1.908(9) . ?
Cu25 O25 1.917(8) . ?
Cu25 N48 1.964(12) . ?
Cu25 N49A 1.977(15) . ?
Cu25 N49B 2.03(4) . ?
Cu26 O26 1.885(9) . ?
Cu26 O25 1.906(8) . ?
Cu26 N50A 1.945(15) . ?
Cu26 N51 1.988(12) . ?
Cu26 N50B 2.14(4) . ?
Cu27 O26 1.942(8) . ?
Cu27 N53 1.961(10) . ?
Cu27 N52 1.966(11) . ?
Cu27 O27 1.969(8) . ?
Cu27 O13 2.358(9) . ?
Cu28 O28 1.907(9) . ?
Cu28 O27 1.924(8) . ?
Cu28 N55 1.940(11) . ?
Cu28 N54 1.972(10) . ?
Cu29 O29 1.913(8) . ?
Cu29 O28 1.916(9) . ?
Cu29 N56 1.957(11) . ?
Cu29 N57 1.981(11) . ?
Cu30 O30 1.938(8) . ?
Cu30 O29 1.948(8) . ?
Cu30 N59 1.995(11) . ?
Cu30 N58 1.998(12) . ?
Cu30 O18 2.434(9) . ?
Cu31 O30 1.903(8) . ?
Cu31 O31 1.942(9) . ?
Cu31 N61 1.941(13) . ?
Cu31 N60 1.973(10) . ?
N1 C3 1.341(16) . ?
N1 N2 1.387(14) . ?
N2 C1 1.358(15) . ?
N3 C6 1.337(15) . ?
N3 N4 1.374(14) . ?
N4 C4 1.336(17) . ?
N5 C9 1.366(17) . ?
N5 N6 1.367(14) . ?
N6 C7 1.360(18) . ?
N7 C12 1.357(17) . ?
N7 N8 1.379(13) . ?
N8 C10 1.306(16) . ?
N9 C15 1.328(16) . ?
N9 N10 1.385(15) . ?
N10 C13 1.347(16) . ?
N11 N12 1.345(14) . ?
N11 C18 1.378(15) . ?
N12 C16 1.331(16) . ?
N13 C21 1.337(17) . ?
N13 N14 1.377(14) . ?
N14 C19 1.341(17) . ?
N15 C24 1.301(18) . ?
N15 N16 1.419(12) . ?
N16 C22 1.308(19) . ?
N17 C27 1.352(18) . ?
N17 N18 1.371(17) . ?
N18 C25 1.340(19) . ?
N19 C30 1.349(17) . ?
N19 N20 1.364(16) . ?
N20 C28 1.351(17) . ?
N21 C33 1.334(19) . ?
N21 N22 1.356(16) . ?
N22 C31 1.326(18) . ?
N23 C36 1.355(16) . ?
N23 N24 1.363(15) . ?
N24 C34 1.357(17) . ?
N25 N26 1.329(15) . ?
N25 C39 1.364(17) . ?
N26 C37 1.329(16) . ?
N27 C42 1.343(17) . ?
N27 N28 1.355(15) . ?
N28 C40 1.332(19) . ?
N29A C45A 1.36(5) . ?
N29A N30A 1.37(3) . ?
N30A C43A 1.30(4) . ?
C43A C44A 1.42(6) . ?
C44A C45A 1.44(6) . ?
N29B C45B 1.34(4) . ?
N29B N30B 1.42(3) . ?
N30B C43B 1.40(3) . ?
C43B C44B 1.43(5) . ?
C44B C45B 1.42(5) . ?
N31 C48 1.35(2) . ?
N31 N32 1.361(14) . ?
N32 C46 1.323(17) . ?
N33 C51 1.314(17) . ?
N33 N34 1.367(14) . ?
N34 C49 1.340(18) . ?
N35 N36 1.347(14) . ?
N35 C54 1.352(17) . ?
N36 C52 1.371(15) . ?
N37 C57 1.355(16) . ?
N37 N38 1.364(15) . ?
N38 C55 1.361(16) . ?
N39 N40 1.343(16) . ?
N39 C60 1.382(18) . ?
N40 C58 1.32(2) . ?
N41A N42A 1.37(3) . ?
N41A C63A 1.39(4) . ?
N42A C61A 1.36(3) . ?
C61A C62A 1.36(4) . ?
C62A C63A 1.42(4) . ?
N41B N42B 1.28(3) . ?
N41B C63B 1.37(4) . ?
N42B C61B 1.42(6) . ?
C61B C62B 1.45(6) . ?
C62B C63B 1.43(5) . ?
N43 C66 1.34(2) . ?
N43 N44 1.353(17) . ?
N44 C207 1.330(19) . ?
N45 C69 1.33(2) . ?
N45 N46 1.395(16) . ?
N46 C67 1.32(2) . ?
N47 C72 1.321(18) . ?
N47 N48 1.364(16) . ?
N48 C70 1.331(18) . ?
N49A C75A 1.34(2) . ?
N49A N50A 1.36(2) . ?
N50A C73A 1.33(2) . ?
C73A C74A 1.40(3) . ?
C74A C75A 1.40(3) . ?
C99 C98 1.60(3) . ?
C99 C100 1.63(3) . ?
C100 C101 1.563(18) . ?
N49B C75B 1.31(6) . ?
N49B N50B 1.38(5) . ?
N50B C73B 1.37(7) . ?
C73B C74B 1.43(8) . ?
C74B C75B 1.47(7) . ?
N51 C78 1.341(18) . ?
N51 N52 1.353(16) . ?
N52 C76 1.351(16) . ?
N53 C81 1.359(15) . ?
N53 N54 1.362(14) . ?
N54 C79 1.347(16) . ?
N55 C84 1.304(17) . ?
N55 N56 1.364(14) . ?
N56 C82 1.303(18) . ?
N57 C87 1.294(18) . ?
N57 N58 1.437(16) . ?
N58 C85 1.31(2) . ?
N59 C90 1.349(15) . ?
N59 N60 1.370(15) . ?
N60 C88 1.340(15) . ?
N61 C93 1.36(2) . ?
N61 N62 1.363(16) . ?
N62 C91 1.30(2) . ?
N63 C102 1.54(3) . ?
N63 C98 1.56(3) . ?
N63 C106 1.58(3) . ?
N63 C94 1.65(3) . ?
C1 C2 1.375(19) . ?
C2 C3 1.380(18) . ?
C4 C5 1.363(18) . ?
C5 C6 1.376(19) . ?
C7 C8 1.40(2) . ?
C8 C9 1.36(2) . ?
C10 C11 1.379(18) . ?
C11 C12 1.383(17) . ?
C13 C14 1.36(2) . ?
C14 C15 1.375(19) . ?
C16 C17 1.408(18) . ?
C17 C18 1.363(19) . ?
C19 C20 1.37(2) . ?
C20 C21 1.35(2) . ?
C22 C23 1.39(2) . ?
C23 C24 1.41(2) . ?
C25 C26 1.36(2) . ?
C26 C27 1.35(2) . ?
C28 C29 1.39(2) . ?
C29 C30 1.36(2) . ?
C31 C32 1.34(2) . ?
C32 C33 1.39(2) . ?
C34 C35 1.36(2) . ?
C35 C36 1.34(2) . ?
C37 C38 1.36(2) . ?
C38 C39 1.37(2) . ?
C40 C41 1.38(2) . ?
C41 C42 1.35(2) . ?
C46 C47 1.34(2) . ?
C47 C48 1.37(2) . ?
C49 C50 1.36(2) . ?
C50 C51 1.395(19) . ?
C52 C53 1.38(2) . ?
C53 C54 1.367(19) . ?
C55 C56 1.39(2) . ?
C56 C57 1.35(2) . ?
C58 C59 1.38(2) . ?
C59 C60 1.38(2) . ?
C207 C65 1.35(3) . ?
C65 C66 1.41(3) . ?
C67 C68 1.40(3) . ?
C68 C69 1.39(3) . ?
C70 C71 1.38(2) . ?
C71 C72 1.36(2) . ?
C76 C77 1.37(2) . ?
C77 C78 1.34(2) . ?
C79 C80 1.399(18) . ?
C80 C81 1.378(19) . ?
C82 C83 1.38(2) . ?
C83 C84 1.39(2) . ?
C85 C86 1.39(2) . ?
C86 C87 1.40(2) . ?
C88 C89 1.351(17) . ?
C89 C90 1.391(17) . ?
C91 C92 1.38(3) . ?
C92 C93 1.39(2) . ?
C94 C95 1.58(3) . ?
C95 C96 1.53(3) . ?
C96 C97 1.45(3) . ?
C102 C103 1.53(4) . ?
C103 C104 1.39(3) . ?
C104 C105 1.56(3) . ?
C106 C107 1.57(4) . ?
C107 C108 1.573(18) . ?
C108 C109 1.560(19) . ?
N64 C118 1.519(18) . ?
N64 C114 1.530(19) . ?
N64 C122 1.532(19) . ?
N64 C110 1.554(19) . ?
C110 C111 1.538(14) . ?
C111 C112 1.535(14) . ?
C112 C113 1.541(14) . ?
C114 C115 1.553(19) . ?
C115 C116 1.54(2) . ?
C116 C117 1.537(15) . ?
C118 C119 1.542(14) . ?
C119 C120 1.547(14) . ?
C120 C121 1.546(14) . ?
C122 C123 1.540(14) . ?
C123 C124 1.546(14) . ?
C124 C125 1.544(15) . ?
N964 C914 1.491(19) . ?
N964 C918 1.496(19) . ?
N964 C910 1.51(2) . ?
N964 C922 1.513(19) . ?
C910 C911 1.53(2) . ?
C911 C912 1.55(2) . ?
C912 C913 1.55(2) . ?
C914 C915 1.53(2) . ?
C915 C916 1.54(2) . ?
C916 C917 1.55(2) . ?
C918 C919 1.53(2) . ?
C919 C920 1.54(2) . ?
C920 C921 1.55(2) . ?
C922 C923 1.54(2) . ?
C923 C924 1.55(2) . ?
C924 C925 1.54(2) . ?
C200 C201 1.487(13) . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C202 C203 1.3900 . ?
C203 C204 1.3900 . ?
C204 C205 1.3900 . ?
C205 C206 1.3900 . ?
C300 C301 1.499(15) . ?
C301 C302 1.3900 . ?
C301 C306 1.3900 . ?
C302 C303 1.3900 . ?
C303 C304 1.3900 . ?
C304 C305 1.3900 . ?
C305 C306 1.3900 . ?
C400 C401 1.488(13) . ?
C401 C402 1.3900 . ?
C401 C406 1.3900 . ?
C402 C403 1.3900 . ?
C403 C404 1.3900 . ?
C404 C405 1.3900 . ?
C405 C406 1.3900 . ?
C700 C701 1.494(13) . ?
C701 C702 1.3900 . ?
C701 C706 1.3900 . ?
C702 C703 1.3900 . ?
C703 C704 1.3900 . ?
C704 C705 1.3900 . ?
C705 C706 1.3900 . ?
C500 C501 1.53(2) . ?
C501 C502 1.509(19) . ?
C502 C503 1.535(19) . ?
C503 C504 1.519(18) . ?
C504 C505 1.523(19) . ?
C600 C601 1.54(2) . ?
C601 C602 1.55(2) . ?
C602 C603 1.55(2) . ?
C603 C604 1.52(2) . ?
C604 C605 1.53(2) . ?

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
O32B As1 O33 115.5(8) . . ?
O34A As1 O33 113.4(7) . . ?
O32B As1 O34B 111.6(10) . . ?
O33 As1 O34B 113.9(7) . . ?
O34A As1 O32A 115.7(10) . . ?
O33 As1 O32A 111.9(8) . . ?
O34A As1 O35A 108.2(9) . . ?
O33 As1 O35A 105.0(7) . . ?
O32A As1 O35A 101.3(10) . . ?
O32B As1 O35B 106.8(11) . . ?
O33 As1 O35B 106.2(7) . . ?
O34B As1 O35B 101.3(10) . . ?
O8 Cu1 O1 92.4(4) . . ?
O8 Cu1 N16 83.8(4) . . ?
O1 Cu1 N16 167.9(4) . . ?
O8 Cu1 N1 177.0(4) . . ?
O1 Cu1 N1 85.0(4) . . ?
N16 Cu1 N1 98.5(4) . . ?
O2 Cu2 O1 92.7(3) . . ?
O2 Cu2 N2 177.7(4) . . ?
O1 Cu2 N2 85.0(4) . . ?
O2 Cu2 N3 84.4(4) . . ?
O1 Cu2 N3 165.2(4) . . ?
N2 Cu2 N3 97.9(4) . . ?
O3 Cu3 O2 92.1(3) . . ?
O3 Cu3 N5 85.5(4) . . ?
O2 Cu3 N5 172.7(4) . . ?
O3 Cu3 N4 172.7(4) . . ?
O2 Cu3 N4 83.1(4) . . ?
N5 Cu3 N4 98.6(5) . . ?
O3 Cu4 O4 93.0(3) . . ?
O3 Cu4 N7 177.3(4) . . ?
O4 Cu4 N7 84.4(4) . . ?
O3 Cu4 N6 86.4(4) . . ?
O4 Cu4 N6 171.5(4) . . ?
N7 Cu4 N6 96.3(5) . . ?
O5 Cu5 O4 91.0(3) . . ?
O5 Cu5 N8 175.7(4) . . ?
O4 Cu5 N8 85.3(4) . . ?
O5 Cu5 N9 83.5(4) . . ?
O4 Cu5 N9 167.9(4) . . ?
N8 Cu5 N9 99.8(4) . . ?
O5 Cu6 O6 91.2(3) . . ?
O5 Cu6 N11 174.4(4) . . ?
O6 Cu6 N11 83.9(4) . . ?
O5 Cu6 N10 82.4(4) . . ?
O6 Cu6 N10 167.3(4) . . ?
N11 Cu6 N10 102.0(5) . . ?
O5 Cu6 O19 93.2(3) . . ?
O6 Cu6 O19 93.2(3) . . ?
N11 Cu6 O19 89.7(4) . . ?
N10 Cu6 O19 98.0(4) . . ?
O7 Cu7 O6 93.9(4) . . ?
O7 Cu7 N13 86.2(4) . . ?
O6 Cu7 N13 171.2(5) . . ?
O7 Cu7 N12 172.6(5) . . ?
O6 Cu7 N12 84.3(4) . . ?
N13 Cu7 N12 96.7(5) . . ?
O7 Cu8 O8 92.3(4) . . ?
O7 Cu8 N14 86.0(4) . . ?
O8 Cu8 N14 171.3(5) . . ?
O7 Cu8 N15 173.7(4) . . ?
O8 Cu8 N15 82.3(4) . . ?
N14 Cu8 N15 98.9(5) . . ?
O22 Cu9 O9 87.9(4) . . ?
O22 Cu9 N17 171.0(6) . . ?
O9 Cu9 N17 88.7(5) . . ?
O22 Cu9 N44 89.2(5) . . ?
O9 Cu9 N44 170.5(5) . . ?
N17 Cu9 N44 95.4(6) . . ?
O9 Cu10 O10 88.3(3) . . ?
O9 Cu10 N19 174.8(5) . . ?
O10 Cu10 N19 88.4(4) . . ?
O9 Cu10 N18 88.1(4) . . ?
O10 Cu10 N18 174.8(5) . . ?
N19 Cu10 N18 95.5(5) . . ?
O10 Cu11 O11 93.7(4) . . ?
O10 Cu11 N21 169.2(5) . . ?
O11 Cu11 N21 86.6(5) . . ?
O10 Cu11 N20 88.4(5) . . ?
O11 Cu11 N20 165.9(5) . . ?
N21 Cu11 N20 94.0(5) . . ?
O11 Cu12 O12 93.5(4) . . ?
O11 Cu12 N22 86.5(4) . . ?
O12 Cu12 N22 170.7(5) . . ?
O11 Cu12 N23 165.7(5) . . ?
O12 Cu12 N23 88.0(4) . . ?
N22 Cu12 N23 94.3(5) . . ?
O13 Cu13 O12 89.2(3) . . ?
O13 Cu13 N24 174.2(4) . . ?
O12 Cu13 N24 88.1(4) . . ?
O13 Cu13 N25 87.0(4) . . ?
O12 Cu13 N25 174.6(4) . . ?
N24 Cu13 N25 96.0(4) . . ?
O14 Cu14 O13 88.5(3) . . ?
O14 Cu14 N27 87.7(4) . . ?
O13 Cu14 N27 170.0(4) . . ?
O14 Cu14 N26 170.6(4) . . ?
O13 Cu14 N26 88.2(4) . . ?
N27 Cu14 N26 96.8(5) . . ?
N29A Cu15 O14 175.1(9) . . ?
N29A Cu15 O15 89.0(8) . . ?
O14 Cu15 O15 92.9(3) . . ?
N29A Cu15 N28 93.7(9) . . ?
O14 Cu15 N28 85.3(4) . . ?
O15 Cu15 N28 168.8(5) . . ?
O14 Cu15 N29B 154.8(8) . . ?
O15 Cu15 N29B 87.0(7) . . ?
N28 Cu15 N29B 99.3(7) . . ?
O15 Cu16 N30B 91.3(6) . . ?
O15 Cu16 O16 94.8(4) . . ?
N30B Cu16 O16 169.4(7) . . ?
O15 Cu16 N31 169.5(5) . . ?
N30B Cu16 N31 89.1(7) . . ?
O16 Cu16 N31 86.5(4) . . ?
O15 Cu16 N30A 83.3(7) . . ?
O16 Cu16 N30A 153.8(7) . . ?
N31 Cu16 N30A 100.1(7) . . ?
O17 Cu17 O16 90.3(3) . . ?
O17 Cu17 N33 89.4(4) . . ?
O16 Cu17 N33 169.4(4) . . ?
O17 Cu17 N32 167.8(5) . . ?
O16 Cu17 N32 88.4(4) . . ?
N33 Cu17 N32 94.1(4) . . ?
O18 Cu18 O17 88.7(3) . . ?
O18 Cu18 N35 88.3(4) . . ?
O17 Cu18 N35 172.4(5) . . ?
O18 Cu18 N34 172.9(4) . . ?
O17 Cu18 N34 88.1(4) . . ?
N35 Cu18 N34 95.7(5) . . ?
O18 Cu19 O19 88.7(3) . . ?
O18 Cu19 N37 172.2(4) . . ?
O19 Cu19 N37 88.4(4) . . ?
O18 Cu19 N36 88.1(4) . . ?
O19 Cu19 N36 171.6(4) . . ?
N37 Cu19 N36 95.8(4) . . ?
O19 Cu20 O20 90.4(3) . . ?
O19 Cu20 N39 166.5(5) . . ?
O20 Cu20 N39 87.8(4) . . ?
O19 Cu20 N38 89.6(4) . . ?
O20 Cu20 N38 168.2(4) . . ?
N39 Cu20 N38 94.9(5) . . ?
O20 Cu21 O21 95.4(4) . . ?
O20 Cu21 N41A 172.9(8) . . ?
O21 Cu21 N41A 89.5(7) . . ?
O20 Cu21 N40 86.7(4) . . ?
O21 Cu21 N40 167.1(5) . . ?
N41A Cu21 N40 89.7(8) . . ?
O20 Cu21 N41B 157.5(9) . . ?
O21 Cu21 N41B 84.6(8) . . ?
N40 Cu21 N41B 98.3(8) . . ?
O22 Cu22 O21 92.2(4) . . ?
O22 Cu22 N42B 174.5(9) . . ?
O21 Cu22 N42B 88.1(8) . . ?
O22 Cu22 N43 86.9(5) . . ?
O21 Cu22 N43 169.7(5) . . ?
N42B Cu22 N43 93.9(8) . . ?
O22 Cu22 N42A 154.4(9) . . ?
O21 Cu22 N42A 86.5(8) . . ?
N43 Cu22 N42A 98.8(8) . . ?
O31 Cu23 O23 91.2(4) . . ?
O31 Cu23 N45 175.1(5) . . ?
O23 Cu23 N45 83.9(5) . . ?
O31 Cu23 N62 88.1(5) . . ?
O23 Cu23 N62 173.1(5) . . ?
N45 Cu23 N62 96.8(5) . . ?
O24 Cu24 O23 90.6(4) . . ?
O24 Cu24 N47 84.3(4) . . ?
O23 Cu24 N47 170.8(4) . . ?
O24 Cu24 N46 172.2(4) . . ?
O23 Cu24 N46 84.1(4) . . ?
N47 Cu24 N46 100.1(5) . . ?
O24 Cu24 O9 93.4(4) . . ?
O23 Cu24 O9 92.0(4) . . ?
N47 Cu24 O9 96.0(4) . . ?
N46 Cu24 O9 92.6(4) . . ?
O24 Cu25 O25 92.2(4) . . ?
O24 Cu25 N48 83.7(5) . . ?
O25 Cu25 N48 174.4(5) . . ?
O24 Cu25 N49A 175.1(6) . . ?
O25 Cu25 N49A 88.0(5) . . ?
N48 Cu25 N49A 96.5(6) . . ?
O24 Cu25 N49B 156.0(11) . . ?
O25 Cu25 N49B 80.6(11) . . ?
N48 Cu25 N49B 101.7(11) . . ?
O26 Cu26 O25 91.8(4) . . ?
O26 Cu26 N50A 176.4(5) . . ?
O25 Cu26 N50A 89.7(5) . . ?
O26 Cu26 N51 84.1(4) . . ?
O25 Cu26 N51 174.8(4) . . ?
N50A Cu26 N51 94.7(6) . . ?
O26 Cu26 N50B 156.6(12) . . ?
O25 Cu26 N50B 75.6(12) . . ?
N51 Cu26 N50B 107.2(12) . . ?
O26 Cu27 N53 171.2(4) . . ?
O26 Cu27 N52 84.7(4) . . ?
N53 Cu27 N52 99.0(4) . . ?
O26 Cu27 O27 90.9(3) . . ?
N53 Cu27 O27 84.1(4) . . ?
N52 Cu27 O27 169.9(5) . . ?
O26 Cu27 O13 92.3(3) . . ?
N53 Cu27 O13 95.4(4) . . ?
N52 Cu27 O13 94.5(4) . . ?
O27 Cu27 O13 94.8(3) . . ?
O28 Cu28 O27 92.2(4) . . ?
O28 Cu28 N55 86.9(4) . . ?
O27 Cu28 N55 177.9(5) . . ?
O28 Cu28 N54 176.2(4) . . ?
O27 Cu28 N54 84.1(4) . . ?
N55 Cu28 N54 96.8(4) . . ?
O29 Cu29 O28 93.4(4) . . ?
O29 Cu29 N56 174.5(5) . . ?
O28 Cu29 N56 85.4(4) . . ?
O29 Cu29 N57 84.0(4) . . ?
O28 Cu29 N57 174.6(5) . . ?
N56 Cu29 N57 96.7(5) . . ?
O30 Cu30 O29 90.7(3) . . ?
O30 Cu30 N59 83.8(4) . . ?
O29 Cu30 N59 173.4(4) . . ?
O30 Cu30 N58 172.5(4) . . ?
O29 Cu30 N58 84.2(4) . . ?
N59 Cu30 N58 100.9(5) . . ?
O30 Cu30 O18 94.5(3) . . ?
O29 Cu30 O18 93.8(3) . . ?
N59 Cu30 O18 90.3(4) . . ?
N58 Cu30 O18 91.3(4) . . ?
O30 Cu31 O31 93.0(4) . . ?
O30 Cu31 N61 172.4(5) . . ?
O31 Cu31 N61 86.2(5) . . ?
O30 Cu31 N60 83.8(4) . . ?
O31 Cu31 N60 176.2(4) . . ?
N61 Cu31 N60 96.7(5) . . ?
Cu2 O1 Cu1 116.6(4) . . ?
Cu2 O2 Cu3 122.3(4) . . ?
Cu4 O3 Cu3 123.7(4) . . ?
Cu4 O4 Cu5 116.1(4) . . ?
Cu5 O5 Cu6 125.0(5) . . ?
Cu7 O6 Cu6 117.0(4) . . ?
Cu7 O7 Cu8 125.4(5) . . ?
Cu1 O8 Cu8 122.8(5) . . ?
Cu10 O9 Cu9 116.7(4) . . ?
Cu10 O9 Cu24 111.7(4) . . ?
Cu9 O9 Cu24 116.9(4) . . ?
Cu11 O10 Cu10 117.4(4) . . ?
Cu12 O11 Cu11 109.9(4) . . ?
Cu12 O12 Cu13 117.3(4) . . ?
Cu13 O13 Cu14 117.3(4) . . ?
Cu13 O13 Cu27 111.3(4) . . ?
Cu14 O13 Cu27 116.1(4) . . ?
Cu15 O14 Cu14 116.2(4) . . ?
Cu16 O15 Cu15 122.6(4) . . ?
Cu16 O16 Cu17 110.8(4) . . ?
Cu17 O17 Cu18 115.7(4) . . ?
Cu18 O18 Cu19 116.8(4) . . ?
Cu18 O18 Cu30 113.7(4) . . ?
Cu19 O18 Cu30 114.8(4) . . ?
Cu20 O19 Cu19 115.6(4) . . ?
Cu20 O19 Cu6 118.7(4) . . ?
Cu19 O19 Cu6 110.4(4) . . ?
Cu21 O20 Cu20 112.8(4) . . ?
Cu21 O21 Cu22 122.6(5) . . ?
Cu22 O22 Cu9 114.5(4) . . ?
Cu23 O23 Cu24 109.4(5) . . ?
Cu25 O24 Cu24 122.2(5) . . ?
Cu26 O25 Cu25 113.1(4) . . ?
Cu26 O26 Cu27 121.5(4) . . ?
Cu28 O27 Cu27 106.8(4) . . ?
Cu28 O28 Cu29 120.2(5) . . ?
Cu29 O29 Cu30 122.5(4) . . ?
Cu31 O30 Cu30 121.2(4) . . ?
Cu23 O31 Cu31 119.5(5) . . ?
C3 N1 N2 109.1(10) . . ?
C3 N1 Cu1 129.8(10) . . ?
N2 N1 Cu1 117.8(7) . . ?
C1 N2 N1 105.7(10) . . ?
C1 N2 Cu2 131.4(9) . . ?
N1 N2 Cu2 120.6(8) . . ?
C6 N3 N4 107.3(11) . . ?
C6 N3 Cu2 133.2(10) . . ?
N4 N3 Cu2 118.8(8) . . ?
C4 N4 N3 106.4(11) . . ?
C4 N4 Cu3 132.4(10) . . ?
N3 N4 Cu3 120.7(8) . . ?
C9 N5 N6 106.2(11) . . ?
C9 N5 Cu3 134.1(10) . . ?
N6 N5 Cu3 119.4(8) . . ?
C7 N6 N5 108.6(11) . . ?
C7 N6 Cu4 129.8(9) . . ?
N5 N6 Cu4 119.5(8) . . ?
C12 N7 N8 107.0(10) . . ?
C12 N7 Cu4 129.1(8) . . ?
N8 N7 Cu4 121.1(8) . . ?
C10 N8 N7 108.0(10) . . ?
C10 N8 Cu5 130.1(9) . . ?
N7 N8 Cu5 116.8(8) . . ?
C15 N9 N10 108.1(10) . . ?
C15 N9 Cu5 131.8(10) . . ?
N10 N9 Cu5 119.3(8) . . ?
C13 N10 N9 105.8(11) . . ?
C13 N10 Cu6 133.3(10) . . ?
N9 N10 Cu6 120.7(7) . . ?
N12 N11 C18 107.2(11) . . ?
N12 N11 Cu6 119.7(8) . . ?
C18 N11 Cu6 129.8(9) . . ?
C16 N12 N11 109.7(11) . . ?
C16 N12 Cu7 129.0(10) . . ?
N11 N12 Cu7 119.3(8) . . ?
C21 N13 N14 106.5(11) . . ?
C21 N13 Cu7 131.7(10) . . ?
N14 N13 Cu7 121.5(9) . . ?
C19 N14 N13 106.9(12) . . ?
C19 N14 Cu8 134.0(10) . . ?
N13 N14 Cu8 119.1(9) . . ?
C24 N15 N16 108.3(12) . . ?
C24 N15 Cu8 130.1(11) . . ?
N16 N15 Cu8 120.6(8) . . ?
C22 N16 N15 105.1(12) . . ?
C22 N16 Cu1 135.4(11) . . ?
N15 N16 Cu1 118.5(8) . . ?
C27 N17 N18 106.9(13) . . ?
C27 N17 Cu9 131.7(11) . . ?
N18 N17 Cu9 120.5(9) . . ?
C25 N18 N17 107.8(13) . . ?
C25 N18 Cu10 133.5(12) . . ?
N17 N18 Cu10 118.1(9) . . ?
C30 N19 N20 107.5(12) . . ?
C30 N19 Cu10 134.4(11) . . ?
N20 N19 Cu10 118.1(9) . . ?
C28 N20 N19 108.1(13) . . ?
C28 N20 Cu11 129.2(11) . . ?
N19 N20 Cu11 120.6(8) . . ?
C33 N21 N22 108.9(13) . . ?
C33 N21 Cu11 133.5(11) . . ?
N22 N21 Cu11 117.3(9) . . ?
C31 N22 N21 106.4(12) . . ?
C31 N22 Cu12 135.9(11) . . ?
N21 N22 Cu12 117.7(9) . . ?
C36 N23 N24 107.3(12) . . ?
C36 N23 Cu12 129.4(11) . . ?
N24 N23 Cu12 120.0(8) . . ?
C34 N24 N23 106.1(10) . . ?
C34 N24 Cu13 135.2(10) . . ?
N23 N24 Cu13 118.6(8) . . ?
N26 N25 C39 106.6(12) . . ?
N26 N25 Cu13 120.3(8) . . ?
C39 N25 Cu13 133.1(11) . . ?
N25 N26 C37 110.1(11) . . ?
N25 N26 Cu14 118.3(8) . . ?
C37 N26 Cu14 129.9(10) . . ?
C42 N27 N28 107.2(12) . . ?
C42 N27 Cu14 130.8(11) . . ?
N28 N27 Cu14 117.2(8) . . ?
C40 N28 N27 108.2(12) . . ?
C40 N28 Cu15 134.0(11) . . ?
N27 N28 Cu15 117.8(9) . . ?
C45A N29A N30A 105(3) . . ?
C45A N29A Cu15 137(3) . . ?
N30A N29A Cu15 118.1(19) . . ?
C43A N30A N29A 114(3) . . ?
C43A N30A Cu16 125(2) . . ?
N29A N30A Cu16 121.7(17) . . ?
N30A C43A C44A 107(4) . . ?
C43A C44A C45A 103(4) . . ?
N29A C45A C44A 108(4) . . ?
C45B N29B N30B 109(2) . . ?
C45B N29B Cu15 130(2) . . ?
N30B N29B Cu15 120.3(15) . . ?
C43B N30B N29B 105(2) . . ?
C43B N30B Cu16 136.9(18) . . ?
N29B N30B Cu16 118.6(15) . . ?
N30B C43B C44B 111(3) . . ?
C45B C44B C43B 102(3) . . ?
N29B C45B C44B 111(3) . . ?
C48 N31 N32 106.9(12) . . ?
C48 N31 Cu16 137.3(11) . . ?
N32 N31 Cu16 115.8(8) . . ?
C46 N32 N31 107.4(11) . . ?
C46 N32 Cu17 133.3(9) . . ?
N31 N32 Cu17 117.8(8) . . ?
C51 N33 N34 108.3(11) . . ?
C51 N33 Cu17 132.2(9) . . ?
N34 N33 Cu17 118.2(8) . . ?
C49 N34 N33 107.1(11) . . ?
C49 N34 Cu18 132.5(10) . . ?
N33 N34 Cu18 119.6(8) . . ?
N36 N35 C54 107.8(11) . . ?
N36 N35 Cu18 118.5(8) . . ?
C54 N35 Cu18 133.0(10) . . ?
N35 N36 C52 107.4(11) . . ?
N35 N36 Cu19 119.9(7) . . ?
C52 N36 Cu19 130.4(10) . . ?
C57 N37 N38 107.1(11) . . ?
C57 N37 Cu19 133.6(10) . . ?
N38 N37 Cu19 118.8(8) . . ?
C55 N38 N37 106.9(12) . . ?
C55 N38 Cu20 131.7(11) . . ?
N37 N38 Cu20 118.4(7) . . ?
N40 N39 C60 107.2(13) . . ?
N40 N39 Cu20 119.5(9) . . ?
C60 N39 Cu20 131.2(11) . . ?
C58 N40 N39 108.7(14) . . ?
C58 N40 Cu21 135.0(12) . . ?
N39 N40 Cu21 116.2(9) . . ?
N42A N41A C63A 106(2) . . ?
N42A N41A Cu21 119.7(17) . . ?
C63A N41A Cu21 135(2) . . ?
C61A N42A N41A 110(2) . . ?
C61A N42A Cu22 127(2) . . ?
N41A N42A Cu22 121.5(18) . . ?
C62A C61A N42A 109(3) . . ?
C61A C62A C63A 106(3) . . ?
N41A C63A C62A 109(3) . . ?
N42B N41B C63B 115(3) . . ?
N42B N41B Cu21 123(2) . . ?
C63B N41B Cu21 122(2) . . ?
N41B N42B C61B 108(3) . . ?
N41B N42B Cu22 120(2) . . ?
C61B N42B Cu22 132(3) . . ?
N42B C61B C62B 104(4) . . ?
C63B C62B C61B 107(4) . . ?
N41B C63B C62B 104(3) . . ?
C66 N43 N44 108.7(14) . . ?
C66 N43 Cu22 134.1(13) . . ?
N44 N43 Cu22 117.2(10) . . ?
C207 N44 N43 107.0(14) . . ?
C207 N44 Cu9 131.5(12) . . ?
N43 N44 Cu9 117.8(9) . . ?
C69 N45 N46 104.7(13) . . ?
C69 N45 Cu23 133.5(13) . . ?
N46 N45 Cu23 118.5(8) . . ?
C67 N46 N45 110.4(13) . . ?
C67 N46 Cu24 132.0(12) . . ?
N45 N46 Cu24 114.6(8) . . ?
C72 N47 N48 108.4(13) . . ?
C72 N47 Cu24 131.0(12) . . ?
N48 N47 Cu24 119.9(8) . . ?
C70 N48 N47 107.5(12) . . ?
C70 N48 Cu25 132.0(12) . . ?
N47 N48 Cu25 120.5(9) . . ?
C75A N49A N50A 107.6(15) . . ?
C75A N49A Cu25 133.3(13) . . ?
N50A N49A Cu25 118.5(11) . . ?
C73A N50A N49A 109.2(15) . . ?
C73A N50A Cu26 133.1(13) . . ?
N49A N50A Cu26 117.1(11) . . ?
N50A C73A C74A 109.4(17) . . ?
C73A C74A C75A 103.8(18) . . ?
N49A C75A C74A 110.0(18) . . ?
C98 C99 C100 104(2) . . ?
C101 C100 C99 111(2) . . ?
C75B N49B N50B 106(4) . . ?
C75B N49B Cu25 141(4) . . ?
N50B N49B Cu25 112(3) . . ?
C73B N50B N49B 112(4) . . ?
C73B N50B Cu26 129(4) . . ?
N49B N50B Cu26 119(3) . . ?
N50B C73B C74B 106(5) . . ?
C73B C74B C75B 103(5) . . ?
N49B C75B C74B 111(5) . . ?
C78 N51 N52 108.1(12) . . ?
C78 N51 Cu26 132.8(12) . . ?
N52 N51 Cu26 119.1(8) . . ?
C76 N52 N51 106.6(11) . . ?
C76 N52 Cu27 132.0(11) . . ?
N51 N52 Cu27 120.4(8) . . ?
C81 N53 N54 106.2(10) . . ?
C81 N53 Cu27 134.9(9) . . ?
N54 N53 Cu27 116.4(7) . . ?
C79 N54 N53 109.2(10) . . ?
C79 N54 Cu28 132.1(9) . . ?
N53 N54 Cu28 116.8(8) . . ?
C84 N55 N56 109.4(11) . . ?
C84 N55 Cu28 128.9(9) . . ?
N56 N55 Cu28 120.0(8) . . ?
C82 N56 N55 106.2(11) . . ?
C82 N56 Cu29 134.2(10) . . ?
N55 N56 Cu29 119.5(8) . . ?
C87 N57 N58 108.1(12) . . ?
C87 N57 Cu29 133.0(11) . . ?
N58 N57 Cu29 118.9(9) . . ?
C85 N58 N57 104.4(13) . . ?
C85 N58 Cu30 133.9(11) . . ?
N57 N58 Cu30 119.1(9) . . ?
C90 N59 N60 106.6(10) . . ?
C90 N59 Cu30 132.2(10) . . ?
N60 N59 Cu30 118.9(7) . . ?
C88 N60 N59 108.7(10) . . ?
C88 N60 Cu31 129.2(10) . . ?
N59 N60 Cu31 120.8(8) . . ?
C93 N61 N62 106.3(13) . . ?
C93 N61 Cu31 132.9(11) . . ?
N62 N61 Cu31 120.8(10) . . ?
C91 N62 N61 109.4(15) . . ?
C91 N62 Cu23 129.8(11) . . ?
N61 N62 Cu23 118.6(9) . . ?
C102 N63 C98 110(2) . . ?
C102 N63 C106 120(2) . . ?
C98 N63 C106 104(2) . . ?
C102 N63 C94 107(2) . . ?
C98 N63 C94 108(2) . . ?
C106 N63 C94 107.0(19) . . ?
N2 C1 C2 110.5(12) . . ?
C1 C2 C3 105.6(12) . . ?
N1 C3 C2 109.0(12) . . ?
N4 C4 C5 112.0(14) . . ?
C4 C5 C6 103.3(12) . . ?
N3 C6 C5 110.9(12) . . ?
N6 C7 C8 109.0(14) . . ?
C9 C8 C7 104.7(14) . . ?
C8 C9 N5 111.5(13) . . ?
N8 C10 C11 111.4(12) . . ?
C10 C11 C12 104.2(12) . . ?
N7 C12 C11 109.3(11) . . ?
N10 C13 C14 111.3(13) . . ?
C13 C14 C15 104.4(13) . . ?
N9 C15 C14 110.4(14) . . ?
N12 C16 C17 108.6(13) . . ?
C18 C17 C16 105.3(12) . . ?
C17 C18 N11 109.2(12) . . ?
N14 C19 C20 110.6(14) . . ?
C21 C20 C19 104.1(14) . . ?
N13 C21 C20 111.8(14) . . ?
N16 C22 C23 113.6(14) . . ?
C22 C23 C24 101.6(14) . . ?
N15 C24 C23 111.3(14) . . ?
N18 C25 C26 109.2(17) . . ?
C27 C26 C25 106.4(15) . . ?
N17 C27 C26 109.6(15) . . ?
N20 C28 C29 108.8(14) . . ?
C30 C29 C28 105.5(14) . . ?
N19 C30 C29 109.9(14) . . ?
N22 C31 C32 111.7(15) . . ?
C31 C32 C33 104.8(15) . . ?
N21 C33 C32 108.2(15) . . ?
N24 C34 C35 110.7(13) . . ?
C36 C35 C34 105.2(13) . . ?
C35 C36 N23 110.6(14) . . ?
N26 C37 C38 108.8(14) . . ?
C37 C38 C39 105.7(13) . . ?
N25 C39 C38 108.8(14) . . ?
N28 C40 C41 109.3(15) . . ?
C42 C41 C40 105.0(15) . . ?
N27 C42 C41 110.3(15) . . ?
N32 C46 C47 111.2(14) . . ?
C46 C47 C48 105.3(16) . . ?
N31 C48 C47 109.1(15) . . ?
N34 C49 C50 110.4(13) . . ?
C49 C50 C51 104.4(14) . . ?
N33 C51 C50 109.7(13) . . ?
N36 C52 C53 109.6(12) . . ?
C54 C53 C52 104.7(12) . . ?
N35 C54 C53 110.5(13) . . ?
N38 C55 C56 110.2(13) . . ?
C57 C56 C55 104.2(12) . . ?
N37 C57 C56 111.5(14) . . ?
N40 C58 C59 111.0(16) . . ?
C58 C59 C60 104.3(14) . . ?
C59 C60 N39 108.7(15) . . ?
N44 C207 C65 111.9(17) . . ?
C207 C65 C66 104.1(16) . . ?
N43 C66 C65 108.2(18) . . ?
N46 C67 C68 108.8(19) . . ?
C69 C68 C67 103.3(18) . . ?
N45 C69 C68 112.4(17) . . ?
N48 C70 C71 108.8(16) . . ?
C72 C71 C70 105.7(16) . . ?
N47 C72 C71 109.5(16) . . ?
N52 C76 C77 109.6(15) . . ?
C78 C77 C76 105.5(14) . . ?
N51 C78 C77 110.0(15) . . ?
N54 C79 C80 109.4(12) . . ?
C81 C80 C79 103.7(12) . . ?
N53 C81 C80 111.5(12) . . ?
N56 C82 C83 111.9(15) . . ?
C82 C83 C84 103.0(15) . . ?
N55 C84 C83 109.4(14) . . ?
N58 C85 C86 113.6(16) . . ?
C85 C86 C87 101.9(15) . . ?
N57 C87 C86 111.9(15) . . ?
N60 C88 C89 109.8(12) . . ?
C88 C89 C90 105.6(11) . . ?
N59 C90 C89 109.4(12) . . ?
N62 C91 C92 111.2(16) . . ?
C91 C92 C93 103.3(16) . . ?
N61 C93 C92 109.8(15) . . ?
C95 C94 N63 116(2) . . ?
C96 C95 C94 104(2) . . ?
C97 C96 C95 112(2) . . ?
N63 C98 C99 110(2) . . ?
C103 C102 N63 117(2) . . ?
C104 C103 C102 107(3) . . ?
C103 C104 C105 121(3) . . ?
N63 C106 C107 107(2) . . ?
C108 C107 C106 97(3) . . ?
C109 C108 C107 103.9(16) . . ?
C118 N64 C114 107(2) . . ?
C118 N64 C122 108(3) . . ?
C114 N64 C122 101(2) . . ?
C118 N64 C110 119(3) . . ?
C114 N64 C110 111(4) . . ?
C122 N64 C110 109(4) . . ?
C111 C110 N64 122(4) . . ?
C112 C111 C110 111.5(17) . . ?
C111 C112 C113 109.5(16) . . ?
N64 C114 C115 114(3) . . ?
C116 C115 C114 107.7(19) . . ?
C117 C116 C115 90.2(11) . . ?
N64 C118 C119 117(2) . . ?
C118 C119 C120 107(3) . . ?
C121 C120 C119 107.9(16) . . ?
N64 C122 C123 111(4) . . ?
C122 C123 C124 94(5) . . ?
C125 C124 C123 87(5) . . ?
C914 N964 C918 116(3) . . ?
C914 N964 C910 122(4) . . ?
C918 N964 C910 93(3) . . ?
C914 N964 C922 105(3) . . ?
C918 N964 C922 114.5(19) . . ?
C910 N964 C922 106(4) . . ?
N964 C910 C911 108.2(19) . . ?
C910 C911 C912 92(4) . . ?
C911 C912 C913 105.9(18) . . ?
N964 C914 C915 109(3) . . ?
C914 C915 C916 93(3) . . ?
C915 C916 C917 102(3) . . ?
N964 C918 C919 111(3) . . ?
C918 C919 C920 107(4) . . ?
C919 C920 C921 112(5) . . ?
N964 C922 C923 126(3) . . ?
C922 C923 C924 117(3) . . ?
C925 C924 C923 100(4) . . ?
C202 C201 C206 120.0 . . ?
C202 C201 C200 120.4(11) . . ?
C206 C201 C200 119.5(11) . . ?
C203 C202 C201 120.0 . . ?
C202 C203 C204 120.0 . . ?
C205 C204 C203 120.0 . . ?
C204 C205 C206 120.0 . . ?
C205 C206 C201 120.0 . . ?
C302 C301 C306 120.0 . . ?
C302 C301 C300 119.9(14) . . ?
C306 C301 C300 117.4(14) . . ?
C303 C302 C301 120.0 . . ?
C304 C303 C302 120.0 . . ?
C305 C304 C303 120.0 . . ?
C304 C305 C306 120.0 . . ?
C305 C306 C301 120.0 . . ?
C402 C401 C406 120.0 . . ?
C402 C401 C400 120.4(12) . . ?
C406 C401 C400 119.1(12) . . ?
C401 C402 C403 120.0 . . ?
C404 C403 C402 120.0 . . ?
C403 C404 C405 120.0 . . ?
C406 C405 C404 120.0 . . ?
C405 C406 C401 120.0 . . ?
C702 C701 C706 120.0 . . ?
C702 C701 C700 119.7(12) . . ?
C706 C701 C700 119.7(12) . . ?
C701 C702 C703 120.0 . . ?
C704 C703 C702 120.0 . . ?
C705 C704 C703 120.0 . . ?
C704 C705 C706 120.00(6) . . ?
C705 C706 C701 120.0 . . ?
C502 C501 C500 112.0(19) . . ?
C501 C502 C503 109(3) . . ?
C504 C503 C502 108.7(15) . . ?
C503 C504 C505 110.6(17) . . ?
C600 C601 C602 108(2) . . ?
C601 C602 C603 136(5) . . ?
C604 C603 C602 108.2(18) . . ?
C605 C604 C603 126(5) . . ?

_refine_diff_density_max         1.949
_refine_diff_density_min         -1.510
_refine_diff_density_rms         0.179

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene, hexanes'
_chemical_properties_physical    Efflorescent
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1058406'
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2015-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C117 H196 Cu30 N61 O42 P'
_chemical_formula_weight         5066.51

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'
P P 0.1023 0.0942 '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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   19.9142(3)
_cell_length_b                   28.2823(4)
_cell_length_c                   33.9811(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.1320(10)
_cell_angle_gamma                90
_cell_volume                     18385.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      22.34

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_F_000             10184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.478
_shelx_estimated_absorpt_T_min   0.337
_shelx_estimated_absorpt_T_max   0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5632
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            296310
_diffrn_reflns_av_unetI/netI     0.1195
_diffrn_reflns_av_R_equivalents  0.1764
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.248
_diffrn_reflns_theta_max         26.452
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             37767
_reflns_number_gt                19734
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+702.3137P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         37767
_refine_ls_number_parameters     2207
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.1820
_refine_ls_R_factor_gt           0.0844
_refine_ls_wR_factor_ref         0.2333
_refine_ls_wR_factor_gt          0.1837
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.005
_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 0.78441(9) 0.62448(5) 0.32455(5) 0.0297(4) Uani 1 1 d . . . . .
Cu2 Cu 0.65521(10) 0.66497(5) 0.35822(5) 0.0318(4) Uani 1 1 d . . . . .
Cu3 Cu 0.49741(9) 0.69328(5) 0.29803(5) 0.0274(4) Uani 1 1 d . . . . .
Cu4 Cu 0.47151(9) 0.69067(5) 0.19968(5) 0.0260(4) Uani 1 1 d . . . . .
Cu5 Cu 0.60512(9) 0.66037(5) 0.16439(5) 0.0268(4) Uani 1 1 d . . . . .
Cu6 Cu 0.75880(9) 0.62393(5) 0.22584(5) 0.0271(4) Uani 1 1 d . . . . .
Cu7 Cu 0.79038(9) 0.56025(6) 0.14576(5) 0.0313(4) Uani 1 1 d . . . . .
Cu8 Cu 0.87652(9) 0.52222(6) 0.23769(5) 0.0324(4) Uani 1 1 d . . . . .
Cu9 Cu 0.90111(9) 0.52195(6) 0.33394(5) 0.0320(4) Uani 1 1 d . . . . .
Cu10 Cu 0.85942(9) 0.56395(6) 0.41540(5) 0.0321(4) Uani 1 1 d . . . . .
Cu11 Cu 0.73896(10) 0.60284(6) 0.45715(5) 0.0338(4) Uani 1 1 d . . . . .
Cu12 Cu 0.58032(10) 0.65119(6) 0.44313(5) 0.0338(4) Uani 1 1 d . . . . .
Cu13 Cu 0.42420(10) 0.68095(6) 0.37943(5) 0.0334(4) Uani 1 1 d . . . . .
Cu14 Cu 0.30886(10) 0.67926(6) 0.28520(5) 0.0334(4) Uani 1 1 d . . . . .
Cu15 Cu 0.28222(10) 0.67722(6) 0.18610(5) 0.0331(4) Uani 1 1 d . . . . .
Cu16 Cu 0.35279(9) 0.67140(6) 0.10622(5) 0.0328(4) Uani 1 1 d . . . . .
Cu17 Cu 0.48482(9) 0.64263(6) 0.06775(5) 0.0298(4) Uani 1 1 d . . . . .
Cu18 Cu 0.64366(9) 0.59421(6) 0.08083(5) 0.0290(4) Uani 1 1 d . . . . .
Cu19 Cu 0.63886(9) 0.48966(5) 0.13960(5) 0.0271(4) Uani 1 1 d . . . . .
Cu20 Cu 0.73822(9) 0.44443(5) 0.22729(5) 0.0275(4) Uani 1 1 d . . . . .
Cu21 Cu 0.76232(9) 0.44523(5) 0.32458(5) 0.0279(4) Uani 1 1 d . . . . .
Cu22 Cu 0.70194(10) 0.49614(6) 0.39677(5) 0.0307(4) Uani 1 1 d . . . . .
Cu23 Cu 0.53768(10) 0.49649(6) 0.39128(5) 0.0322(4) Uani 1 1 d . . . . .
Cu24 Cu 0.39086(10) 0.51945(6) 0.33111(5) 0.0325(4) Uani 1 1 d . . . . .
Cu25 Cu 0.31953(9) 0.56463(6) 0.23966(5) 0.0330(4) Uani 1 1 d . . . . .
Cu26 Cu 0.35043(9) 0.51587(6) 0.15873(5) 0.0320(4) Uani 1 1 d . . . . .
Cu27 Cu 0.46981(9) 0.48708(6) 0.11948(5) 0.0283(4) Uani 1 1 d . . . . .
Cu28 Cu 0.46443(9) 0.43358(5) 0.20782(5) 0.0289(4) Uani 1 1 d . . . . .
Cu29 Cu 0.60780(9) 0.40600(5) 0.26514(5) 0.0283(4) Uani 1 1 d . . . . .
Cu30 Cu 0.48835(9) 0.43674(5) 0.30070(5) 0.0297(4) Uani 1 1 d . . . . .
P1 P 0.5611(2) 0.53135(11) 0.25944(11) 0.0273(8) Uani 1 1 d . . . . .
O1 O 0.6983(5) 0.6121(3) 0.3385(3) 0.032(2) Uani 1 1 d D . . . .
H1O H 0.668(5) 0.594(4) 0.326(4) 0.038 Uiso 1 1 d D U . . .
O2 O 0.5617(5) 0.6463(3) 0.3290(3) 0.032(2) Uani 1 1 d . . . . .
O3 O 0.4706(5) 0.6546(3) 0.2488(3) 0.030(2) Uani 1 1 d D . . . .
H3O H 0.500(6) 0.635(4) 0.248(4) 0.035 Uiso 1 1 d D U . . .
O4 O 0.5237(5) 0.6421(3) 0.1808(3) 0.026(2) Uani 1 1 d D . . . .
H4O H 0.531(7) 0.617(2) 0.193(4) 0.031 Uiso 1 1 d D U . . .
O5 O 0.6619(5) 0.6110(3) 0.1967(3) 0.027(2) Uani 1 1 d D . . . .
H5O H 0.663(7) 0.598(4) 0.218(2) 0.033 Uiso 1 1 d D U . . .
O6 O 0.7486(5) 0.5917(3) 0.2733(3) 0.032(2) Uani 1 1 d . . . . .
O7 O 0.7939(5) 0.5513(3) 0.2022(3) 0.027(2) Uani 1 1 d . . . . .
O8 O 0.8339(5) 0.5139(3) 0.2814(3) 0.034(2) Uani 1 1 d D . . . .
H8O H 0.802(5) 0.533(4) 0.276(5) 0.041 Uiso 1 1 d D U . . .
O9 O 0.8357(5) 0.5528(3) 0.3575(3) 0.026(2) Uani 1 1 d D . . . .
H9O H 0.795(3) 0.544(5) 0.350(4) 0.031 Uiso 1 1 d D U . . .
O10 O 0.7625(5) 0.5698(3) 0.4132(3) 0.030(2) Uani 1 1 d . . . . .
O11 O 0.6480(6) 0.6172(3) 0.4225(3) 0.036(2) Uani 1 1 d D . . . .
H11O H 0.617(6) 0.603(5) 0.406(4) 0.044 Uiso 1 1 d D U . . .
O12 O 0.5091(5) 0.6445(3) 0.3928(3) 0.035(2) Uani 1 1 d D . . . .
H12O H 0.528(7) 0.647(5) 0.374(3) 0.042 Uiso 1 1 d D U . . .
O13 O 0.3982(5) 0.6608(3) 0.3229(3) 0.035(2) Uani 1 1 d . . . . .
O14 O 0.3272(5) 0.6502(3) 0.2381(3) 0.033(2) Uani 1 1 d D . . . .
H14O H 0.368(3) 0.655(5) 0.239(5) 0.040 Uiso 1 1 d D U . . .
O15 O 0.3538(5) 0.6561(3) 0.1616(3) 0.034(2) Uani 1 1 d D . . . .
H15O H 0.359(8) 0.6273(11) 0.164(5) 0.041 Uiso 1 1 d D U . . .
O16 O 0.4351(5) 0.6350(3) 0.1078(3) 0.032(2) Uani 1 1 d . . . . .
O17 O 0.5655(5) 0.6096(3) 0.1008(3) 0.032(2) Uani 1 1 d D . . . .
H17O H 0.545(7) 0.590(4) 0.111(4) 0.039 Uiso 1 1 d D U . . .
O18 O 0.6897(5) 0.5642(3) 0.1315(3) 0.026(2) Uani 1 1 d . . . . .
O19 O 0.6804(5) 0.4948(3) 0.1987(3) 0.026(2) Uani 1 1 d . . . . .
O20 O 0.6926(5) 0.4458(3) 0.2711(3) 0.025(2) Uani 1 1 d D . . . .
H20O H 0.671(6) 0.470(3) 0.269(4) 0.031 Uiso 1 1 d D U . . .
O21 O 0.7179(5) 0.4974(3) 0.3432(3) 0.029(2) Uani 1 1 d D . . . .
H21O H 0.689(6) 0.509(5) 0.323(3) 0.035 Uiso 1 1 d D U . . .
O22 O 0.6127(5) 0.5302(3) 0.3780(3) 0.031(2) Uani 1 1 d D . . . .
H22O H 0.583(6) 0.526(5) 0.356(2) 0.038 Uiso 1 1 d D U . . .
O23 O 0.4840(5) 0.4942(3) 0.3333(3) 0.032(2) Uani 1 1 d . . . . .
O24 O 0.3970(5) 0.5649(3) 0.2893(3) 0.036(2) Uani 1 1 d . . . . .
O25 O 0.3769(5) 0.5631(3) 0.2017(3) 0.037(2) Uani 1 1 d D . . . .
H25O H 0.418(2) 0.556(5) 0.206(5) 0.044 Uiso 1 1 d D U . . .
O26 O 0.4448(4) 0.4898(3) 0.1717(3) 0.025(2) Uani 1 1 d . . . . .
O27 O 0.5548(5) 0.5241(3) 0.1421(3) 0.029(2) Uani 1 1 d D . . . .
H27O H 0.547(7) 0.529(5) 0.164(2) 0.034 Uiso 1 1 d D U . . .
O28 O 0.5054(5) 0.3927(3) 0.2573(3) 0.030(2) Uani 1 1 d . . . . .
O29 O 0.5380(5) 0.4798(3) 0.2585(3) 0.026(2) Uani 1 1 d . . . . .
O30 O 0.5256(5) 0.5547(3) 0.2178(3) 0.029(2) Uani 1 1 d . . . . .
O31 O 0.6409(5) 0.5331(3) 0.2674(3) 0.032(2) Uani 1 1 d . . . . .
O32 O 0.5411(5) 0.5577(3) 0.2945(3) 0.034(2) Uani 1 1 d . . . . .
O33 O 0.3863(5) 0.5495(3) 0.0974(3) 0.036(2) Uani 1 1 d . . . . .
O34 O 0.4569(6) 0.5610(3) 0.3934(3) 0.042(3) Uani 1 1 d . . . . .
N1 N 0.8059(7) 0.6669(4) 0.3734(4) 0.036(3) Uani 1 1 d . . . . .
N2 N 0.7528(7) 0.6807(4) 0.3889(4) 0.034(3) Uani 1 1 d . . . . .
N3 N 0.6168(7) 0.7280(4) 0.3630(4) 0.038(3) Uani 1 1 d . . . . .
N4 N 0.5484(7) 0.7383(4) 0.3413(4) 0.036(3) Uani 1 1 d . . . . .
N5 N 0.4329(6) 0.7400(3) 0.2644(3) 0.025(2) Uani 1 1 d . . . . .
N6 N 0.4225(6) 0.7385(4) 0.2228(3) 0.029(3) Uani 1 1 d . . . . .
N7 N 0.4967(7) 0.7309(4) 0.1579(3) 0.031(3) Uani 1 1 d . . . . .
N8 N 0.5511(7) 0.7194(4) 0.1440(4) 0.037(3) Uani 1 1 d . . . . .
N9 N 0.6933(6) 0.6771(4) 0.1509(3) 0.029(3) Uani 1 1 d . . . . .
N10 N 0.7573(6) 0.6659(4) 0.1782(4) 0.031(3) Uani 1 1 d . . . . .
N11 N 0.8545(6) 0.6408(4) 0.2617(3) 0.032(3) Uani 1 1 d . . . . .
N12 N 0.8638(6) 0.6404(4) 0.3028(3) 0.032(3) Uani 1 1 d . . . . .
N13 N 0.8914(7) 0.5648(5) 0.1633(4) 0.041(3) Uani 1 1 d . . . . .
N14 N 0.9276(7) 0.5454(5) 0.2002(4) 0.041(3) Uani 1 1 d . . . . .
N15 N 0.9530(6) 0.4837(4) 0.2705(4) 0.037(3) Uani 1 1 d . . . . .
N16 N 0.9616(7) 0.4820(5) 0.3118(4) 0.043(3) Uani 1 1 d . . . . .
N17 N 0.9746(6) 0.5436(4) 0.3820(3) 0.035(3) Uani 1 1 d . . . . .
N18 N 0.9580(7) 0.5648(5) 0.4137(4) 0.040(3) Uani 1 1 d . . . . .
N19 N 0.8784(7) 0.5661(4) 0.4748(3) 0.040(3) Uani 1 1 d . . . . .
N20 N 0.8284(7) 0.5796(4) 0.4926(3) 0.034(3) Uani 1 1 d . . . . .
N21 N 0.7208(7) 0.6467(5) 0.4977(4) 0.044(3) Uani 1 1 d . . . . .
N22 N 0.6573(7) 0.6685(4) 0.4909(4) 0.038(3) Uani 1 1 d . . . . .
N23 N 0.5048(6) 0.6744(4) 0.4650(4) 0.034(3) Uani 1 1 d . . . . .
N24 N 0.4411(7) 0.6889(5) 0.4394(4) 0.042(3) Uani 1 1 d . . . . .
N25 N 0.3470(6) 0.7265(4) 0.3646(3) 0.035(3) Uani 1 1 d . . . . .
N26 N 0.2956(6) 0.7224(4) 0.3285(4) 0.034(3) Uani 1 1 d . . . . .
N27 N 0.2181(8) 0.6859(4) 0.2504(4) 0.050(4) Uani 1 1 d . . . . .
N28 N 0.2018(7) 0.6889(4) 0.2093(4) 0.043(3) Uani 1 1 d . . . . .
N29 N 0.2454(7) 0.7164(4) 0.1368(4) 0.037(3) Uani 1 1 d . . . . .
N30 N 0.2803(6) 0.7181(4) 0.1070(4) 0.035(3) Uani 1 1 d . . . . .
N31 N 0.3411(6) 0.6753(4) 0.0468(4) 0.035(3) Uani 1 1 d . . . . .
N32 N 0.3947(7) 0.6629(4) 0.0305(4) 0.037(3) Uani 1 1 d . . . . .
N33 N 0.5429(7) 0.6589(4) 0.0314(4) 0.034(3) Uani 1 1 d . . . . .
N34 N 0.6037(6) 0.6377(4) 0.0346(3) 0.031(3) Uani 1 1 d . . . . .
N35 N 0.7188(6) 0.5683(4) 0.0602(4) 0.035(3) Uani 1 1 d . . . . .
N36 N 0.7829(6) 0.5598(5) 0.0873(4) 0.038(3) Uani 1 1 d . . . . .
N37 N 0.7293(6) 0.4552(4) 0.1417(3) 0.031(3) Uani 1 1 d . . . . .
N38 N 0.7707(6) 0.4399(4) 0.1785(4) 0.034(3) Uani 1 1 d . . . . .
N39 N 0.7966(6) 0.3942(4) 0.2594(3) 0.030(3) Uani 1 1 d . . . . .
N40 N 0.8065(6) 0.3942(4) 0.3008(4) 0.033(3) Uani 1 1 d . . . . .
N41 N 0.8177(6) 0.4410(4) 0.3817(3) 0.034(3) Uani 1 1 d . . . . .
N42 N 0.7898(6) 0.4564(4) 0.4120(3) 0.032(3) Uani 1 1 d . . . . .
N43 N 0.6742(7) 0.4901(4) 0.4482(4) 0.038(3) Uani 1 1 d . . . . .
N44 N 0.6043(7) 0.4903(4) 0.4451(4) 0.039(3) Uani 1 1 d . . . . .
N45 N 0.4573(7) 0.4613(4) 0.4011(4) 0.035(3) Uani 1 1 d . . . . .
N46 N 0.3940(6) 0.4699(4) 0.3747(3) 0.031(3) Uani 1 1 d . . . . .
N47 N 0.2915(7) 0.5371(4) 0.3170(4) 0.041(3) Uani 1 1 d . . . . .
N48 N 0.2623(7) 0.5530(4) 0.2785(4) 0.039(3) Uani 1 1 d . . . . .
N49 N 0.2443(8) 0.5587(4) 0.1882(4) 0.048(4) Uani 1 1 d . . . . .
N50 N 0.2562(6) 0.5377(4) 0.1542(4) 0.033(3) Uani 1 1 d . . . . .
N51 N 0.3288(7) 0.4644(4) 0.1169(4) 0.036(3) Uani 1 1 d . . . . .
N52 N 0.3808(6) 0.4499(4) 0.1015(3) 0.030(3) Uani 1 1 d . . . . .
N53 N 0.5109(6) 0.4723(4) 0.0754(3) 0.033(3) Uani 1 1 d . . . . .
N54 N 0.5838(7) 0.4718(4) 0.0837(4) 0.034(3) Uani 1 1 d . . . . .
N55 N 0.5305(6) 0.4042(4) 0.1821(3) 0.029(3) Uani 1 1 d . . . . .
N56 N 0.5937(6) 0.3928(4) 0.2075(3) 0.032(3) Uani 1 1 d . . . . .
N57 N 0.6218(6) 0.3944(4) 0.3229(3) 0.031(3) Uani 1 1 d . . . . .
N58 N 0.5706(6) 0.4086(4) 0.3393(3) 0.032(3) Uani 1 1 d . . . . .
N59 N 0.3916(7) 0.4363(4) 0.2685(3) 0.031(3) Uani 1 1 d . . . . .
N60 N 0.3800(6) 0.4361(4) 0.2271(4) 0.033(3) Uani 1 1 d . . . . .
N61 N 0.8623(10) 0.7987(7) 0.2859(6) 0.092(6) Uiso 1 1 d D . . . .
C1 C 0.7822(10) 0.6996(5) 0.4257(5) 0.048(4) Uani 1 1 d . . . . .
H1 H 0.7573 0.7126 0.4425 0.058 Uiso 1 1 calc R U . . .
C2 C 0.8533(10) 0.6974(6) 0.4354(5) 0.053(5) Uani 1 1 d . . . . .
H2 H 0.8853 0.7076 0.4594 0.064 Uiso 1 1 calc R U . . .
C3 C 0.8670(8) 0.6767(6) 0.4020(5) 0.044(4) Uani 1 1 d . . . . .
H3 H 0.9114 0.6703 0.3993 0.053 Uiso 1 1 calc R U . . .
C4 C 0.5385(9) 0.7848(5) 0.3450(5) 0.044(4) Uani 1 1 d . . . . .
H4 H 0.4972 0.8011 0.3332 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6004(9) 0.8051(6) 0.3695(6) 0.061(5) Uani 1 1 d . . . . .
H5 H 0.6079 0.8366 0.3773 0.073 Uiso 1 1 calc R U . . .
C6 C 0.6466(9) 0.7691(6) 0.3791(6) 0.056(5) Uani 1 1 d . . . . .
H6 H 0.6928 0.7722 0.3949 0.067 Uiso 1 1 calc R U . . .
C7 C 0.3685(7) 0.7679(4) 0.2057(4) 0.028(3) Uani 1 1 d . . . . .
H7 H 0.3510 0.7739 0.1778 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3432(8) 0.7878(4) 0.2362(4) 0.034(3) Uani 1 1 d . . . . .
H8 H 0.3062 0.8089 0.2329 0.040 Uiso 1 1 calc R U . . .
C9 C 0.3852(7) 0.7692(4) 0.2724(4) 0.028(3) Uani 1 1 d . . . . .
H9 H 0.3809 0.7759 0.2984 0.033 Uiso 1 1 calc R U . . .
C10 C 0.5617(10) 0.7540(6) 0.1198(5) 0.058(5) Uani 1 1 d . . . . .
H10 H 0.5971 0.7549 0.1069 0.069 Uiso 1 1 calc R U . . .
C11 C 0.5118(9) 0.7882(6) 0.1172(5) 0.053(5) Uani 1 1 d . . . . .
H11 H 0.5062 0.8162 0.1023 0.064 Uiso 1 1 calc R U . . .
C12 C 0.4723(8) 0.7724(4) 0.1411(4) 0.033(3) Uani 1 1 d . . . . .
H12 H 0.4338 0.7881 0.1452 0.039 Uiso 1 1 calc R U . . .
C13 C 0.8066(9) 0.6761(5) 0.1601(5) 0.046(4) Uani 1 1 d . . . . .
H13 H 0.8542 0.6716 0.1719 0.055 Uiso 1 1 calc R U . . .
C14 C 0.7775(9) 0.6944(6) 0.1214(5) 0.043(4) Uani 1 1 d . . . . .
H14 H 0.8006 0.7050 0.1028 0.052 Uiso 1 1 calc R U . . .
C15 C 0.7065(9) 0.6934(4) 0.1167(5) 0.035(4) Uani 1 1 d . . . . .
H15 H 0.6726 0.7026 0.0932 0.042 Uiso 1 1 calc R U . . .
C16 C 0.9337(8) 0.6409(5) 0.3201(5) 0.042(4) Uani 1 1 d . . . . .
H16 H 0.9549 0.6404 0.3482 0.050 Uiso 1 1 calc R U . . .
C17 C 0.9696(9) 0.6424(6) 0.2908(5) 0.049(4) Uani 1 1 d . . . . .
H17 H 1.0176 0.6435 0.2946 0.059 Uiso 1 1 calc R U . . .
C18 C 0.9172(8) 0.6418(5) 0.2546(4) 0.039(4) Uani 1 1 d . . . . .
H18 H 0.9244 0.6420 0.2287 0.046 Uiso 1 1 calc R U . . .
C19 C 0.9950(7) 0.5591(6) 0.2068(5) 0.042(4) Uani 1 1 d . . . . .
H19 H 1.0314 0.5508 0.2295 0.051 Uiso 1 1 calc R U . . .
C20 C 1.0019(9) 0.5870(6) 0.1753(5) 0.047(4) Uani 1 1 d . . . . .
H20 H 1.0427 0.6008 0.1726 0.056 Uiso 1 1 calc R U . . .
C21 C 0.9357(8) 0.5905(6) 0.1483(5) 0.043(4) Uani 1 1 d . . . . .
H21 H 0.9239 0.6077 0.1240 0.052 Uiso 1 1 calc R U . . .
C22 C 1.0140(9) 0.4512(6) 0.3277(5) 0.052(5) Uani 1 1 d . . . . .
H22 H 1.0309 0.4435 0.3553 0.062 Uiso 1 1 calc R U . . .
C23 C 1.0383(11) 0.4330(7) 0.2971(5) 0.068(6) Uani 1 1 d . . . . .
H23 H 1.0746 0.4115 0.2996 0.082 Uiso 1 1 calc R U . . .
C24 C 0.9983(9) 0.4532(6) 0.2619(5) 0.052(5) Uani 1 1 d . . . . .
H24 H 1.0019 0.4467 0.2357 0.062 Uiso 1 1 calc R U . . .
C25 C 1.0158(10) 0.5861(7) 0.4369(5) 0.055(5) Uani 1 1 d . . . . .
H25 H 1.0181 0.6035 0.4605 0.066 Uiso 1 1 calc R U . . .
C26 C 1.0695(10) 0.5789(6) 0.4211(6) 0.055(5) Uani 1 1 d . . . . .
H26 H 1.1153 0.5892 0.4316 0.067 Uiso 1 1 calc R U . . .
C27 C 1.0428(9) 0.5531(6) 0.3861(5) 0.049(4) Uani 1 1 d . . . . .
H27 H 1.0677 0.5436 0.3680 0.059 Uiso 1 1 calc R U . . .
C28 C 0.8512(9) 0.5692(6) 0.5323(4) 0.048(4) Uani 1 1 d . . . . .
H28 H 0.8275 0.5764 0.5516 0.057 Uiso 1 1 calc R U . . .
C29 C 0.9153(10) 0.5460(6) 0.5409(5) 0.053(5) Uani 1 1 d . . . . .
H29 H 0.9413 0.5335 0.5658 0.064 Uiso 1 1 calc R U . . .
C30 C 0.9313(9) 0.5461(6) 0.5042(5) 0.051(4) Uani 1 1 d . . . . .
H30 H 0.9723 0.5341 0.5000 0.062 Uiso 1 1 calc R U . . .
C31 C 0.6636(8) 0.7023(6) 0.5194(5) 0.046(4) Uani 1 1 d . . . . .
H31 H 0.6275 0.7219 0.5218 0.055 Uiso 1 1 calc R U . . .
C32 C 0.7307(10) 0.7039(6) 0.5443(5) 0.059(5) Uani 1 1 d . . . . .
H32 H 0.7485 0.7241 0.5664 0.071 Uiso 1 1 calc R U . . .
C33 C 0.7658(10) 0.6695(6) 0.5296(5) 0.055(5) Uani 1 1 d . . . . .
H33 H 0.8131 0.6626 0.5399 0.066 Uiso 1 1 calc R U . . .
C34 C 0.3990(10) 0.6978(6) 0.4622(5) 0.050(4) Uani 1 1 d . . . . .
H34 H 0.3527 0.7072 0.4518 0.061 Uiso 1 1 calc R U . . .
C35 C 0.4316(10) 0.6916(6) 0.5037(5) 0.054(5) Uani 1 1 d . . . . .
H35 H 0.4133 0.6964 0.5258 0.065 Uiso 1 1 calc R U . . .
C36 C 0.4980(10) 0.6765(6) 0.5042(5) 0.050(4) Uani 1 1 d . . . . .
H36 H 0.5331 0.6688 0.5277 0.060 Uiso 1 1 calc R U . . .
C37 C 0.2548(9) 0.7596(5) 0.3248(5) 0.041(4) Uani 1 1 d . . . . .
H37 H 0.2172 0.7658 0.3021 0.049 Uiso 1 1 calc R U . . .
C38 C 0.2748(9) 0.7883(5) 0.3589(5) 0.045(4) Uani 1 1 d . . . . .
H38 H 0.2534 0.8159 0.3643 0.055 Uiso 1 1 calc R U . . .
C39 C 0.3347(9) 0.7662(5) 0.3836(5) 0.044(4) Uani 1 1 d . . . . .
H39 H 0.3617 0.7772 0.4088 0.052 Uiso 1 1 calc R U . . .
C40 C 0.1338(9) 0.6904(5) 0.1921(5) 0.047(4) Uani 1 1 d . . . . .
H40 H 0.1129 0.6917 0.1640 0.057 Uiso 1 1 calc R U . . .
C41 C 0.0979(8) 0.6898(5) 0.2216(5) 0.042(4) Uani 1 1 d . . . . .
H41 H 0.0499 0.6906 0.2180 0.050 Uiso 1 1 calc R U . . .
C42 C 0.1508(9) 0.6877(5) 0.2576(5) 0.044(4) Uani 1 1 d . . . . .
H42 H 0.1436 0.6875 0.2835 0.053 Uiso 1 1 calc R U . . .
C43 C 0.2594(9) 0.7557(6) 0.0849(5) 0.046(4) Uani 1 1 d . . . . .
H43 H 0.2751 0.7642 0.0625 0.056 Uiso 1 1 calc R U . . .
C44 C 0.2118(9) 0.7811(5) 0.0984(5) 0.045(4) Uani 1 1 d . . . . .
H44 H 0.1893 0.8091 0.0879 0.053 Uiso 1 1 calc R U . . .
C45 C 0.2054(8) 0.7552(5) 0.1314(4) 0.037(4) Uani 1 1 d . . . . .
H45 H 0.1770 0.7636 0.1479 0.045 Uiso 1 1 calc R U . . .
C46 C 0.3692(9) 0.6609(5) -0.0099(5) 0.043(4) Uani 1 1 d . . . . .
H46 H 0.3946 0.6531 -0.0282 0.051 Uiso 1 1 calc R U . . .
C47 C 0.2986(9) 0.6724(6) -0.0206(5) 0.054(5) Uani 1 1 d . . . . .
H47 H 0.2682 0.6737 -0.0469 0.065 Uiso 1 1 calc R U . . .
C48 C 0.2831(9) 0.6813(6) 0.0156(5) 0.050(4) Uani 1 1 d . . . . .
H48 H 0.2395 0.6902 0.0181 0.060 Uiso 1 1 calc R U . . .
C49 C 0.6321(8) 0.6552(5) 0.0068(4) 0.036(4) Uani 1 1 d . . . . .
H49 H 0.6743 0.6455 0.0028 0.043 Uiso 1 1 calc R U . . .
C50 C 0.5892(9) 0.6903(5) -0.0154(5) 0.040(4) Uani 1 1 d . . . . .
H50 H 0.5962 0.7088 -0.0366 0.048 Uiso 1 1 calc R U . . .
C51 C 0.5341(9) 0.6909(5) 0.0014(4) 0.042(4) Uani 1 1 d . . . . .
H51 H 0.4957 0.7110 -0.0068 0.051 Uiso 1 1 calc R U . . .
C52 C 0.8244(9) 0.5413(6) 0.0668(5) 0.046(4) Uani 1 1 d . . . . .
H52 H 0.8709 0.5331 0.0783 0.056 Uiso 1 1 calc R U . . .
C53 C 0.7882(8) 0.5361(6) 0.0259(5) 0.043(4) Uani 1 1 d . . . . .
H53 H 0.8043 0.5235 0.0049 0.052 Uiso 1 1 calc R U . . .
C54 C 0.7236(8) 0.5537(5) 0.0236(4) 0.037(4) Uani 1 1 d . . . . .
H54 H 0.6873 0.5554 -0.0004 0.045 Uiso 1 1 calc R U . . .
C55 C 0.8313(8) 0.4251(5) 0.1732(5) 0.040(4) Uani 1 1 d . . . . .
H55 H 0.8684 0.4121 0.1933 0.048 Uiso 1 1 calc R U . . .
C56 C 0.8292(10) 0.4325(8) 0.1320(5) 0.071(6) Uani 1 1 d . . . . .
H56 H 0.8643 0.4262 0.1195 0.085 Uiso 1 1 calc R U . . .
C57 C 0.7659(9) 0.4504(7) 0.1145(5) 0.053(5) Uani 1 1 d . . . . .
H57 H 0.7494 0.4585 0.0870 0.064 Uiso 1 1 calc R U . . .
C58 C 0.8410(7) 0.3541(5) 0.3161(4) 0.033(3) Uani 1 1 d . . . . .
H58 H 0.8547 0.3455 0.3436 0.039 Uiso 1 1 calc R U . . .
C59 C 0.8525(8) 0.3279(5) 0.2841(5) 0.037(4) Uani 1 1 d . . . . .
H59 H 0.8745 0.2987 0.2855 0.045 Uiso 1 1 calc R U . . .
C60 C 0.8235(8) 0.3552(5) 0.2496(5) 0.037(4) Uani 1 1 d . . . . .
H60 H 0.8234 0.3469 0.2231 0.044 Uiso 1 1 calc R U . . .
C61 C 0.8346(8) 0.4458(6) 0.4473(4) 0.043(4) Uani 1 1 d . . . . .
H61 H 0.8276 0.4517 0.4728 0.051 Uiso 1 1 calc R U . . .
C62 C 0.8929(10) 0.4248(6) 0.4413(5) 0.055(5) Uani 1 1 d . . . . .
H62 H 0.9321 0.4143 0.4614 0.066 Uiso 1 1 calc R U . . .
C63 C 0.8814(8) 0.4223(5) 0.3995(4) 0.037(4) Uani 1 1 d . . . . .
H63 H 0.9120 0.4100 0.3859 0.045 Uiso 1 1 calc R U . . .
C64 C 0.5999(11) 0.4940(6) 0.4838(5) 0.057(5) Uani 1 1 d . . . . .
H64 H 0.5579 0.4937 0.4908 0.068 Uiso 1 1 calc R U . . .
C65 C 0.6639(10) 0.4984(7) 0.5115(5) 0.056(5) Uani 1 1 d . . . . .
H65 H 0.6741 0.5028 0.5396 0.067 Uiso 1 1 calc R U . . .
C66 C 0.7090(9) 0.4950(5) 0.4884(4) 0.040(4) Uani 1 1 d . . . . .
H66 H 0.7574 0.4958 0.4987 0.048 Uiso 1 1 calc R U . . .
C67 C 0.3459(9) 0.4435(5) 0.3863(5) 0.042(4) Uani 1 1 d . . . . .
H67 H 0.2980 0.4432 0.3736 0.051 Uiso 1 1 calc R U . . .
C68 C 0.3805(9) 0.4169(6) 0.4206(5) 0.044(4) Uani 1 1 d . . . . .
H68 H 0.3608 0.3953 0.4348 0.053 Uiso 1 1 calc R U . . .
C69 C 0.4505(9) 0.4292(5) 0.4290(5) 0.038(4) Uani 1 1 d . . . . .
H69 H 0.4866 0.4173 0.4503 0.046 Uiso 1 1 calc R U . . .
C70 C 0.1955(12) 0.5603(10) 0.2762(8) 0.110(11) Uani 1 1 d . . . . .
H70 H 0.1626 0.5717 0.2530 0.132 Uiso 1 1 calc R U . . .
C71 C 0.1819(13) 0.5493(12) 0.3111(7) 0.134(14) Uani 1 1 d . . . . .
H71 H 0.1388 0.5512 0.3166 0.161 Uiso 1 1 calc R U . . .
C72 C 0.2432(9) 0.5347(8) 0.3372(6) 0.065(6) Uani 1 1 d . . . . .
H72 H 0.2500 0.5249 0.3641 0.078 Uiso 1 1 calc R U . . .
C73 C 0.2010(9) 0.5437(7) 0.1221(5) 0.057(5) Uani 1 1 d . . . . .
H73 H 0.1962 0.5318 0.0960 0.069 Uiso 1 1 calc R U . . .
C74 C 0.1521(10) 0.5705(8) 0.1336(6) 0.073(6) Uani 1 1 d . . . . .
H74 H 0.1095 0.5811 0.1169 0.087 Uiso 1 1 calc R U . . .
C75 C 0.1788(9) 0.5784(8) 0.1748(6) 0.068(6) Uani 1 1 d . . . . .
H75 H 0.1561 0.5947 0.1912 0.081 Uiso 1 1 calc R U . . .
C76 C 0.3568(8) 0.4130(5) 0.0757(4) 0.035(4) Uani 1 1 d . . . . .
H76 H 0.3824 0.3964 0.0612 0.042 Uiso 1 1 calc R U . . .
C77 C 0.2877(8) 0.4043(6) 0.0745(4) 0.043(4) Uani 1 1 d . . . . .
H77 H 0.2587 0.3808 0.0598 0.051 Uiso 1 1 calc R U . . .
C78 C 0.2709(8) 0.4379(5) 0.0998(4) 0.038(4) Uani 1 1 d . . . . .
H78 H 0.2273 0.4418 0.1044 0.046 Uiso 1 1 calc R U . . .
C79 C 0.5986(8) 0.4565(5) 0.0504(4) 0.036(3) Uani 1 1 d . . . . .
H79 H 0.6435 0.4534 0.0476 0.043 Uiso 1 1 calc R U . . .
C80 C 0.5380(9) 0.4458(5) 0.0205(4) 0.043(4) Uani 1 1 d . . . . .
H80 H 0.5342 0.4339 -0.0056 0.052 Uiso 1 1 calc R U . . .
C81 C 0.4851(8) 0.4563(5) 0.0371(4) 0.035(3) Uani 1 1 d . . . . .
H81 H 0.4378 0.4529 0.0238 0.042 Uiso 1 1 calc R U . . .
C82 C 0.6319(8) 0.3727(5) 0.1851(4) 0.033(3) Uani 1 1 d . . . . .
H82 H 0.6773 0.3615 0.1955 0.039 Uiso 1 1 calc R U . . .
C83 C 0.5935(7) 0.3713(4) 0.1443(4) 0.028(3) Uani 1 1 d . . . . .
H83 H 0.6075 0.3598 0.1221 0.033 Uiso 1 1 calc R U . . .
C84 C 0.5306(8) 0.3906(4) 0.1440(4) 0.030(3) Uani 1 1 d . . . . .
H84 H 0.4930 0.3938 0.1207 0.035 Uiso 1 1 calc R U . . .
C85 C 0.5888(8) 0.3948(5) 0.3789(4) 0.033(3) Uani 1 1 d . . . . .
H85 H 0.5622 0.3998 0.3971 0.040 Uiso 1 1 calc R U . . .
C86 C 0.6522(8) 0.3725(4) 0.3883(5) 0.036(4) Uani 1 1 d . . . . .
H86 H 0.6770 0.3598 0.4134 0.043 Uiso 1 1 calc R U . . .
C87 C 0.6713(8) 0.3728(4) 0.3524(4) 0.031(3) Uani 1 1 d . . . . .
H87 H 0.7124 0.3601 0.3491 0.038 Uiso 1 1 calc R U . . .
C88 C 0.3106(8) 0.4312(5) 0.2096(5) 0.035(3) Uani 1 1 d . . . . .
H88 H 0.2888 0.4294 0.1816 0.042 Uiso 1 1 calc R U . . .
C89 C 0.2779(8) 0.4294(5) 0.2402(5) 0.044(4) Uani 1 1 d . . . . .
H89 H 0.2302 0.4265 0.2371 0.053 Uiso 1 1 calc R U . . .
C90 C 0.3298(8) 0.4328(5) 0.2761(4) 0.037(4) Uani 1 1 d . . . . .
H90 H 0.3229 0.4327 0.3021 0.044 Uiso 1 1 calc R U . . .
C91 C 0.4795(8) 0.3453(4) 0.2568(5) 0.037(4) Uani 1 1 d . . . . .
H91A H 0.4297 0.3460 0.2523 0.056 Uiso 1 1 calc R U . . .
H91B H 0.5009 0.3304 0.2827 0.056 Uiso 1 1 calc R U . . .
H91C H 0.4905 0.3277 0.2353 0.056 Uiso 1 1 calc R U . . .
C92 C 0.3393(8) 0.5489(5) 0.0570(5) 0.040(4) Uani 1 1 d . . . . .
H92A H 0.3649 0.5552 0.0374 0.060 Uiso 1 1 calc R U . . .
H92B H 0.3041 0.5727 0.0548 0.060 Uiso 1 1 calc R U . . .
H92C H 0.3176 0.5184 0.0516 0.060 Uiso 1 1 calc R U . . .
C93 C 0.4250(10) 0.5653(7) 0.4255(5) 0.058(5) Uani 1 1 d . . . . .
H93A H 0.4494 0.5459 0.4482 0.087 Uiso 1 1 calc R U . . .
H93B H 0.3772 0.5553 0.4161 0.087 Uiso 1 1 calc R U . . .
H93C H 0.4268 0.5977 0.4342 0.087 Uiso 1 1 calc R U . . .
C94 C 0.8540(12) 0.8325(9) 0.3204(7) 0.085(7) Uiso 1 1 d . . . . .
C95 C 0.8734(13) 0.8094(9) 0.3612(8) 0.093(8) Uiso 1 1 d . . . . .
C96 C 0.8605(16) 0.8489(11) 0.3912(10) 0.123(10) Uiso 1 1 d . . . . .
C97 C 0.8826(17) 0.8342(12) 0.4340(10) 0.130(11) Uiso 1 1 d . . . . .
C98 C 0.8085(14) 0.7573(9) 0.2822(8) 0.094(8) Uiso 1 1 d . . . . .
C99 C 0.7372(14) 0.7731(10) 0.2772(8) 0.099(8) Uiso 1 1 d . . . . .
C100 C 0.6923(14) 0.7247(10) 0.2681(8) 0.099(8) Uiso 1 1 d . . . . .
C101 C 0.6198(13) 0.7350(9) 0.2563(7) 0.088(7) Uiso 1 1 d . . . . .
C102 C 0.8426(13) 0.8273(9) 0.2460(7) 0.096(8) Uiso 1 1 d D . . . .
C103 C 0.8443(19) 0.8013(12) 0.2065(9) 0.147(12) Uiso 1 1 d D . . . .
C104 C 0.8054(17) 0.8317(14) 0.1684(11) 0.181(16) Uiso 1 1 d D . . . .
C105 C 0.7271(16) 0.8228(11) 0.1621(9) 0.122(10) Uiso 1 1 d D . . . .
C106 C 0.9331(11) 0.7758(9) 0.2936(8) 0.100(8) Uiso 1 1 d D . . . .
C107 C 0.9921(14) 0.8116(10) 0.2971(10) 0.136(11) Uiso 1 1 d D . . . .
C108 C 1.0639(16) 0.7870(12) 0.3122(10) 0.130(11) Uiso 1 1 d D . . . .
C109 C 1.081(3) 0.769(2) 0.3570(12) 0.26(3) Uiso 1 1 d D . . . .
C200 C 0.966(3) 0.779(2) 0.1509(18) 0.116(19) Uiso 0.5 1 d D . P A 1
O200 O 0.983(4) 0.785(3) 0.113(2) 0.24(3) Uiso 0.5 1 d D . P A 1
C300 C 0.797(2) 0.1945(13) 0.0501(11) 0.051(9) Uiso 0.5 1 d D . P B 1
O300 O 0.864(4) 0.201(5) 0.043(4) 0.49(8) Uiso 0.5 1 d D . P B 1
C400 C 0.759(2) 0.1379(16) 0.0727(12) 0.080(13) Uiso 0.5 1 d D . P B 1
O400 O 0.7907(19) 0.1601(13) 0.1122(11) 0.116(12) Uiso 0.5 1 d D . P B 1
C500 C 0.073(4) 0.889(4) 0.455(3) 0.18(5) Uiso 0.5 1 d D . P C 1
O500 O 0.138(2) 0.9113(16) 0.4727(13) 0.136(15) Uiso 0.5 1 d D . P C 1
C600 C 0.991(3) 0.5925(16) 0.8534(17) 0.094(15) Uiso 0.5 1 d D . P D 1
O600 O 0.978(3) 0.5432(16) 0.8579(17) 0.171(19) Uiso 0.5 1 d D . P D 1
C700 C -0.022(7) 0.623(4) 0.045(4) 0.31(7) Uiso 0.5 1 d D . P E 1
O700 O 0.022(6) 0.663(4) 0.062(3) 0.35(5) Uiso 0.5 1 d D . P E 1
C800 C 0.978(9) 0.547(2) 0.005(5) 0.40(9) Uiso 0.5 1 d D . P F 1
O800 O 1.0000 0.5000 0.0000 0.82(12) Uiso 1 2 d DS . P F 1
C900 C 0.974(6) 0.816(3) 0.049(3) 0.14(4) Uiso 0.5 1 d D . P G 1
O900 O 0.988(4) 0.775(3) 0.028(2) 0.25(3) Uiso 0.5 1 d D . P G 1
C210 C 0.993(9) 0.813(5) 0.058(4) 0.26(11) Uiso 0.5 1 d D . P H 2
O210 O 0.960(3) 0.810(2) 0.091(2) 0.18(2) Uiso 0.5 1 d D . P H 2
C310 C 0.747(2) 0.1389(14) 0.0057(11) 0.069(11) Uiso 0.5 1 d D . P I 2
O310 O 0.768(2) 0.1570(17) 0.0472(12) 0.144(16) Uiso 0.5 1 d D . P I 2
C410 C 0.090(4) 0.677(3) 0.0133(13) 0.14(2) Uiso 0.5 1 d D . P J 2
O410 O 0.106(2) 0.6708(14) 0.0567(12) 0.118(12) Uiso 0.5 1 d D . P J 2
C510 C 0.901(3) 0.5365(17) 0.8217(18) 0.112(18) Uiso 0.5 1 d D . P K 2
O510 O 0.950(2) 0.5746(13) 0.8257(12) 0.111(12) Uiso 0.5 1 d D . P K 2
C610 C 0.838(3) 0.670(3) 0.024(2) 0.15(3) Uiso 0.5 1 d D . P L 2
O610 O 0.906(3) 0.678(2) 0.0496(17) 0.19(2) Uiso 0.5 1 d D . P L 2
C710 C 0.096(4) 0.876(3) 0.453(3) 0.13(3) Uiso 0.5 1 d D . P M 2
O710 O 0.068(6) 0.844(4) 0.420(3) 0.43(7) Uiso 0.5 1 d D . P M 2
C810 C 0.990(8) 0.529(5) -0.061(5) 0.36(9) Uiso 0.5 1 d D . P N 2
O810 O 1.015(6) 0.561(4) -0.086(4) 0.37(5) Uiso 0.5 1 d D . P N 2
C910 C 0.944(4) 0.218(3) 0.009(2) 0.17(3) Uiso 0.5 1 d D . P O 2
O910 O 0.928(4) 0.244(3) 0.040(2) 0.25(3) Uiso 0.5 1 d D . P O 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.934(10) . ?
Cu1 O6 1.926(9) . ?
Cu1 N12 1.974(12) . ?
Cu1 N1 1.998(11) . ?
Cu1 O9 2.404(9) . ?
Cu2 O2 1.925(10) . ?
Cu2 O1 1.934(9) . ?
Cu2 N3 1.964(11) . ?
Cu2 N2 1.985(13) . ?
Cu3 O3 1.944(9) . ?
Cu3 O2 1.939(9) . ?
Cu3 N5 1.971(11) . ?
Cu3 N4 1.996(12) . ?
Cu4 O4 1.936(9) . ?
Cu4 N6 1.956(11) . ?
Cu4 O3 1.961(9) . ?
Cu4 N7 1.989(11) . ?
Cu5 O4 1.927(9) . ?
Cu5 O5 1.933(9) . ?
Cu5 N9 1.991(11) . ?
Cu5 N8 2.003(12) . ?
Cu6 O6 1.913(9) . ?
Cu6 O5 1.944(10) . ?
Cu6 N10 2.002(11) . ?
Cu6 N11 2.012(12) . ?
Cu6 O7 2.380(9) . ?
Cu7 O7 1.918(9) . ?
Cu7 N13 1.938(13) . ?
Cu7 N36 1.952(12) . ?
Cu7 O18 1.931(9) . ?
Cu8 O8 1.918(10) . ?
Cu8 O7 1.933(9) . ?
Cu8 N14 1.951(13) . ?
Cu8 N15 1.951(12) . ?
Cu9 O9 1.919(9) . ?
Cu9 N16 1.950(13) . ?
Cu9 O8 1.926(10) . ?
Cu9 N17 1.964(12) . ?
Cu10 O10 1.919(10) . ?
Cu10 O9 1.916(9) . ?
Cu10 N19 1.947(12) . ?
Cu10 N18 1.979(13) . ?
Cu11 O11 1.909(11) . ?
Cu11 O10 1.927(9) . ?
Cu11 N20 1.965(12) . ?
Cu11 N21 1.961(13) . ?
Cu12 O12 1.904(10) . ?
Cu12 O11 1.938(10) . ?
Cu12 N23 1.966(12) . ?
Cu12 N22 1.960(13) . ?
Cu13 O13 1.931(10) . ?
Cu13 O12 1.925(10) . ?
Cu13 N24 1.984(13) . ?
Cu13 N25 1.962(12) . ?
Cu14 N27 1.874(15) . ?
Cu14 O14 1.922(10) . ?
Cu14 O13 1.952(10) . ?
Cu14 N26 1.984(11) . ?
Cu15 O14 1.905(10) . ?
Cu15 O15 1.934(10) . ?
Cu15 N29 1.973(12) . ?
Cu15 N28 1.999(14) . ?
Cu16 O15 1.927(10) . ?
Cu16 N31 1.971(12) . ?
Cu16 O16 1.924(9) . ?
Cu16 N30 1.963(12) . ?
Cu17 O16 1.904(10) . ?
Cu17 O17 1.926(10) . ?
Cu17 N33 1.968(12) . ?
Cu17 N32 1.973(13) . ?
Cu18 O18 1.910(8) . ?
Cu18 O17 1.913(10) . ?
Cu18 N35 1.962(12) . ?
Cu18 N34 1.979(12) . ?
Cu19 O19 1.954(9) . ?
Cu19 O27 1.958(9) . ?
Cu19 N54 1.977(12) . ?
Cu19 N37 2.032(12) . ?
Cu19 O18 2.387(8) . ?
Cu20 O19 1.917(8) . ?
Cu20 N38 1.943(12) . ?
Cu20 O20 1.950(9) . ?
Cu20 N39 1.963(12) . ?
Cu21 O21 1.915(9) . ?
Cu21 O20 1.956(9) . ?
Cu21 N41 1.952(12) . ?
Cu21 N40 1.977(12) . ?
Cu22 O21 1.935(9) . ?
Cu22 O22 1.966(10) . ?
Cu22 N43 1.983(13) . ?
Cu22 N42 2.022(12) . ?
Cu22 O10 2.393(8) . ?
Cu23 O22 1.929(10) . ?
Cu23 N44 1.947(13) . ?
Cu23 O23 1.965(10) . ?
Cu23 N45 1.989(12) . ?
Cu24 N47 1.966(14) . ?
Cu24 O24 1.946(9) . ?
Cu24 O23 1.970(10) . ?
Cu24 N46 2.028(11) . ?
Cu25 N49 1.968(16) . ?
Cu25 O25 1.947(11) . ?
Cu25 O24 1.943(10) . ?
Cu25 N48 1.997(13) . ?
Cu26 N50 1.941(12) . ?
Cu26 O25 1.940(10) . ?
Cu26 O26 1.952(9) . ?
Cu26 N51 1.996(12) . ?
Cu27 N53 1.943(12) . ?
Cu27 O27 1.956(9) . ?
Cu27 O26 1.972(9) . ?
Cu27 N52 2.004(11) . ?
Cu27 O33 2.398(10) . ?
Cu28 N55 1.955(11) . ?
Cu28 N60 1.968(12) . ?
Cu28 O26 1.980(8) . ?
Cu28 O28 2.016(9) . ?
Cu28 O29 2.327(9) . ?
Cu28 Cu30 3.059(2) . ?
Cu29 N56 1.935(11) . ?
Cu29 N57 1.933(11) . ?
Cu29 O20 1.992(9) . ?
Cu29 O28 2.017(10) . ?
Cu30 N59 1.934(13) . ?
Cu30 N58 1.961(12) . ?
Cu30 O23 1.982(9) . ?
Cu30 O28 2.031(9) . ?
Cu30 O29 2.303(9) . ?
P1 O30 1.544(9) . ?
P1 O29 1.527(9) . ?
P1 O31 1.536(11) . ?
P1 O32 1.550(9) . ?
O28 C91 1.436(15) . ?
O33 C92 1.432(17) . ?
O34 C93 1.412(17) . ?
N1 N2 1.361(17) . ?
N1 C3 1.358(18) . ?
N2 C1 1.336(18) . ?
N3 N4 1.388(17) . ?
N3 C6 1.350(18) . ?
N4 C4 1.342(18) . ?
N5 C9 1.342(16) . ?
N5 N6 1.373(15) . ?
N6 C7 1.357(16) . ?
N7 C12 1.335(16) . ?
N7 N8 1.338(16) . ?
N8 C10 1.330(19) . ?
N9 C15 1.341(17) . ?
N9 N10 1.389(16) . ?
N10 C13 1.326(19) . ?
N11 C18 1.336(19) . ?
N11 N12 1.359(15) . ?
N12 C16 1.352(19) . ?
N13 C21 1.35(2) . ?
N13 N14 1.374(16) . ?
N14 C19 1.356(19) . ?
N15 C24 1.336(19) . ?
N15 N16 1.366(16) . ?
N16 C22 1.352(19) . ?
N17 C27 1.353(19) . ?
N17 N18 1.353(16) . ?
N18 C25 1.34(2) . ?
N19 N20 1.357(17) . ?
N19 C30 1.36(2) . ?
N20 C28 1.330(18) . ?
N21 C33 1.36(2) . ?
N21 N22 1.368(17) . ?
N22 C31 1.340(18) . ?
N23 C36 1.377(19) . ?
N23 N24 1.386(16) . ?
N24 C34 1.32(2) . ?
N25 C39 1.351(17) . ?
N25 N26 1.367(16) . ?
N26 C37 1.315(18) . ?
N27 N28 1.347(17) . ?
N27 C42 1.43(2) . ?
N28 C40 1.32(2) . ?
N29 C45 1.338(18) . ?
N29 N30 1.377(16) . ?
N30 C43 1.301(18) . ?
N31 C48 1.343(19) . ?
N31 N32 1.377(17) . ?
N32 C46 1.326(19) . ?
N33 N34 1.327(16) . ?
N33 C51 1.337(17) . ?
N34 C49 1.325(18) . ?
N35 C54 1.339(18) . ?
N35 N36 1.370(16) . ?
N36 C52 1.325(19) . ?
N37 C57 1.333(19) . ?
N37 N38 1.363(15) . ?
N38 C55 1.336(19) . ?
N39 C60 1.310(17) . ?
N39 N40 1.365(15) . ?
N40 C58 1.353(17) . ?
N41 C63 1.352(18) . ?
N41 N42 1.370(15) . ?
N42 C61 1.315(17) . ?
N43 C66 1.356(18) . ?
N43 N44 1.366(17) . ?
N44 C64 1.346(19) . ?
N45 N46 1.350(16) . ?
N45 C69 1.347(17) . ?
N46 C67 1.357(18) . ?
N47 C72 1.33(2) . ?
N47 N48 1.354(17) . ?
N48 C70 1.33(2) . ?
N49 C75 1.38(2) . ?
N49 N50 1.375(16) . ?
N50 C73 1.33(2) . ?
N51 N52 1.348(16) . ?
N51 C78 1.362(18) . ?
N52 C76 1.360(17) . ?
N53 C81 1.338(17) . ?
N53 N54 1.400(16) . ?
N54 C79 1.317(17) . ?
N55 C84 1.354(17) . ?
N55 N56 1.353(16) . ?
N56 C82 1.343(18) . ?
N57 C87 1.341(17) . ?
N57 N58 1.351(16) . ?
N58 C85 1.349(17) . ?
N59 C90 1.330(19) . ?
N59 N60 1.361(15) . ?
N60 C88 1.351(18) . ?
N61 C106 1.506(17) . ?
N61 C102 1.533(17) . ?
N61 C94 1.56(3) . ?
N61 C98 1.57(3) . ?
C1 C2 1.36(2) . ?
C2 C3 1.37(2) . ?
C4 C5 1.40(2) . ?
C5 C6 1.35(2) . ?
C7 C8 1.389(19) . ?
C8 C9 1.387(19) . ?
C10 C11 1.37(2) . ?
C11 C12 1.35(2) . ?
C13 C14 1.38(2) . ?
C14 C15 1.38(2) . ?
C16 C17 1.38(2) . ?
C17 C18 1.38(2) . ?
C19 C20 1.36(2) . ?
C20 C21 1.38(2) . ?
C22 C23 1.36(2) . ?
C23 C24 1.36(2) . ?
C25 C26 1.34(2) . ?
C26 C27 1.37(2) . ?
C28 C29 1.39(2) . ?
C29 C30 1.37(2) . ?
C31 C32 1.37(2) . ?
C32 C33 1.37(2) . ?
C34 C35 1.39(2) . ?
C35 C36 1.39(2) . ?
C37 C38 1.38(2) . ?
C38 C39 1.40(2) . ?
C40 C41 1.39(2) . ?
C41 C42 1.38(2) . ?
C43 C44 1.37(2) . ?
C44 C45 1.37(2) . ?
C46 C47 1.39(2) . ?
C47 C48 1.37(2) . ?
C49 C50 1.39(2) . ?
C50 C51 1.37(2) . ?
C52 C53 1.38(2) . ?
C53 C54 1.36(2) . ?
C55 C56 1.41(2) . ?
C56 C57 1.33(2) . ?
C58 C59 1.39(2) . ?
C59 C60 1.39(2) . ?
C61 C62 1.37(2) . ?
C62 C63 1.38(2) . ?
C64 C65 1.36(2) . ?
C65 C66 1.35(2) . ?
C67 C68 1.40(2) . ?
C68 C69 1.39(2) . ?
C70 C71 1.33(3) . ?
C71 C72 1.36(3) . ?
C73 C74 1.37(2) . ?
C74 C75 1.37(2) . ?
C76 C77 1.39(2) . ?
C77 C78 1.38(2) . ?
C79 C80 1.38(2) . ?
C80 C81 1.36(2) . ?
C82 C83 1.387(19) . ?
C83 C84 1.364(19) . ?
C85 C86 1.37(2) . ?
C86 C87 1.372(19) . ?
C88 C89 1.37(2) . ?
C89 C90 1.37(2) . ?
C94 C95 1.48(3) . ?
C95 C96 1.58(4) . ?
C96 C97 1.46(4) . ?
C98 C99 1.45(3) . ?
C99 C100 1.62(4) . ?
C100 C101 1.42(3) . ?
C102 C103 1.540(18) . ?
C103 C104 1.568(19) . ?
C104 C105 1.534(19) . ?
C106 C107 1.531(18) . ?
C107 C108 1.543(18) . ?
C108 C109 1.556(19) . ?
C200 O200 1.42(2) . ?
C300 O300 1.43(2) . ?
C300 C400 2.01(6) . ?
C400 O400 1.455(19) . ?
C500 O500 1.42(2) . ?
C600 O600 1.43(2) . ?
C700 O700 1.44(2) . ?
C800 O800 1.44(2) . ?
O800 C800 1.44(2) 3_765 ?
C900 O900 1.43(2) . ?
C210 O210 1.43(2) . ?
C310 O310 1.450(19) . ?
C410 O410 1.43(2) . ?
C510 O510 1.43(2) . ?
C610 O610 1.42(2) . ?
C710 O710 1.43(2) . ?
C810 O810 1.44(2) . ?
C910 O910 1.42(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O6 90.2(4) . . ?
O1 Cu1 N12 171.9(5) . . ?
O6 Cu1 N12 84.6(4) . . ?
O1 Cu1 N1 84.5(5) . . ?
O6 Cu1 N1 168.9(5) . . ?
N12 Cu1 N1 99.5(5) . . ?
O1 Cu1 O9 91.3(4) . . ?
O6 Cu1 O9 91.0(3) . . ?
N12 Cu1 O9 95.0(4) . . ?
N1 Cu1 O9 98.9(4) . . ?
O2 Cu2 O1 93.9(4) . . ?
O2 Cu2 N3 87.0(5) . . ?
O1 Cu2 N3 161.9(5) . . ?
O2 Cu2 N2 177.1(4) . . ?
O1 Cu2 N2 83.7(5) . . ?
N3 Cu2 N2 95.7(5) . . ?
O3 Cu3 O2 93.7(4) . . ?
O3 Cu3 N5 84.2(4) . . ?
O2 Cu3 N5 177.6(4) . . ?
O3 Cu3 N4 162.6(5) . . ?
O2 Cu3 N4 85.0(4) . . ?
N5 Cu3 N4 96.6(5) . . ?
O4 Cu4 N6 175.9(4) . . ?
O4 Cu4 O3 92.6(4) . . ?
N6 Cu4 O3 83.9(4) . . ?
O4 Cu4 N7 84.5(4) . . ?
N6 Cu4 N7 98.3(5) . . ?
O3 Cu4 N7 165.7(5) . . ?
O4 Cu5 O5 92.8(4) . . ?
O4 Cu5 N9 176.1(4) . . ?
O5 Cu5 N9 83.6(4) . . ?
O4 Cu5 N8 84.8(5) . . ?
O5 Cu5 N8 166.2(5) . . ?
N9 Cu5 N8 98.3(5) . . ?
O6 Cu6 O5 91.0(4) . . ?
O6 Cu6 N10 169.8(4) . . ?
O5 Cu6 N10 84.8(4) . . ?
O6 Cu6 N11 84.7(4) . . ?
O5 Cu6 N11 172.8(4) . . ?
N10 Cu6 N11 98.5(5) . . ?
O6 Cu6 O7 89.0(3) . . ?
O5 Cu6 O7 90.5(3) . . ?
N10 Cu6 O7 100.3(4) . . ?
N11 Cu6 O7 95.2(4) . . ?
O7 Cu7 N13 87.4(4) . . ?
O7 Cu7 N36 171.7(5) . . ?
N13 Cu7 N36 95.4(5) . . ?
O7 Cu7 O18 90.3(4) . . ?
N13 Cu7 O18 172.1(5) . . ?
N36 Cu7 O18 88.0(4) . . ?
O8 Cu8 O7 92.9(4) . . ?
O8 Cu8 N14 165.9(5) . . ?
O7 Cu8 N14 87.6(4) . . ?
O8 Cu8 N15 86.2(5) . . ?
O7 Cu8 N15 171.2(5) . . ?
N14 Cu8 N15 95.4(5) . . ?
O9 Cu9 N16 171.6(5) . . ?
O9 Cu9 O8 93.6(4) . . ?
N16 Cu9 O8 85.3(5) . . ?
O9 Cu9 N17 87.0(4) . . ?
N16 Cu9 N17 96.0(5) . . ?
O8 Cu9 N17 166.9(5) . . ?
O10 Cu10 O9 90.9(4) . . ?
O10 Cu10 N19 86.6(5) . . ?
O9 Cu10 N19 171.7(5) . . ?
O10 Cu10 N18 173.2(5) . . ?
O9 Cu10 N18 86.4(4) . . ?
N19 Cu10 N18 96.9(5) . . ?
O11 Cu11 O10 91.1(4) . . ?
O11 Cu11 N20 172.6(5) . . ?
O10 Cu11 N20 86.5(4) . . ?
O11 Cu11 N21 88.3(5) . . ?
O10 Cu11 N21 169.6(5) . . ?
N20 Cu11 N21 95.4(5) . . ?
O12 Cu12 O11 92.6(4) . . ?
O12 Cu12 N23 85.2(5) . . ?
O11 Cu12 N23 169.8(5) . . ?
O12 Cu12 N22 170.0(5) . . ?
O11 Cu12 N22 87.8(5) . . ?
N23 Cu12 N22 96.2(5) . . ?
O13 Cu13 O12 93.0(4) . . ?
O13 Cu13 N24 167.8(5) . . ?
O12 Cu13 N24 86.1(5) . . ?
O13 Cu13 N25 87.9(4) . . ?
O12 Cu13 N25 170.9(5) . . ?
N24 Cu13 N25 95.0(5) . . ?
N27 Cu14 O14 83.7(5) . . ?
N27 Cu14 O13 169.7(4) . . ?
O14 Cu14 O13 94.8(4) . . ?
N27 Cu14 N26 95.9(6) . . ?
O14 Cu14 N26 167.2(4) . . ?
O13 Cu14 N26 87.8(4) . . ?
O14 Cu15 O15 93.5(4) . . ?
O14 Cu15 N29 168.9(5) . . ?
O15 Cu15 N29 87.3(5) . . ?
O14 Cu15 N28 85.6(5) . . ?
O15 Cu15 N28 171.0(4) . . ?
N29 Cu15 N28 95.3(5) . . ?
O15 Cu16 N31 168.6(5) . . ?
O15 Cu16 O16 94.3(4) . . ?
N31 Cu16 O16 85.2(5) . . ?
O15 Cu16 N30 86.9(4) . . ?
N31 Cu16 N30 95.7(5) . . ?
O16 Cu16 N30 169.8(5) . . ?
O16 Cu17 O17 92.5(4) . . ?
O16 Cu17 N33 171.2(4) . . ?
O17 Cu17 N33 86.5(5) . . ?
O16 Cu17 N32 86.0(5) . . ?
O17 Cu17 N32 167.8(4) . . ?
N33 Cu17 N32 96.8(5) . . ?
O18 Cu18 O17 90.9(4) . . ?
O18 Cu18 N35 86.2(4) . . ?
O17 Cu18 N35 171.1(4) . . ?
O18 Cu18 N34 167.9(4) . . ?
O17 Cu18 N34 87.3(4) . . ?
N35 Cu18 N34 97.3(5) . . ?
O19 Cu19 O27 92.4(4) . . ?
O19 Cu19 N54 166.0(4) . . ?
O27 Cu19 N54 85.2(5) . . ?
O19 Cu19 N37 83.2(4) . . ?
O27 Cu19 N37 175.6(4) . . ?
N54 Cu19 N37 99.2(5) . . ?
O19 Cu19 O18 88.9(3) . . ?
O27 Cu19 O18 87.7(3) . . ?
N54 Cu19 O18 104.8(4) . . ?
N37 Cu19 O18 91.6(4) . . ?
O19 Cu20 N38 85.0(4) . . ?
O19 Cu20 O20 91.7(4) . . ?
N38 Cu20 O20 171.7(5) . . ?
O19 Cu20 N39 176.8(4) . . ?
N38 Cu20 N39 98.1(5) . . ?
O20 Cu20 N39 85.4(4) . . ?
O21 Cu21 O20 91.5(4) . . ?
O21 Cu21 N41 84.5(4) . . ?
O20 Cu21 N41 169.5(5) . . ?
O21 Cu21 N40 175.1(4) . . ?
O20 Cu21 N40 84.7(4) . . ?
N41 Cu21 N40 99.8(5) . . ?
O21 Cu22 O22 93.2(4) . . ?
O21 Cu22 N43 172.5(5) . . ?
O22 Cu22 N43 83.1(5) . . ?
O21 Cu22 N42 83.9(4) . . ?
O22 Cu22 N42 174.6(4) . . ?
N43 Cu22 N42 99.2(5) . . ?
O21 Cu22 O10 90.0(3) . . ?
O22 Cu22 O10 90.0(3) . . ?
N43 Cu22 O10 96.6(4) . . ?
N42 Cu22 O10 94.6(4) . . ?
O22 Cu23 N44 83.9(5) . . ?
O22 Cu23 O23 91.2(4) . . ?
N44 Cu23 O23 168.1(5) . . ?
O22 Cu23 N45 176.3(4) . . ?
N44 Cu23 N45 99.7(5) . . ?
O23 Cu23 N45 85.0(4) . . ?
N47 Cu24 O24 85.3(5) . . ?
N47 Cu24 O23 167.0(5) . . ?
O24 Cu24 O23 91.0(4) . . ?
N47 Cu24 N46 100.2(5) . . ?
O24 Cu24 N46 174.4(5) . . ?
O23 Cu24 N46 83.4(4) . . ?
N49 Cu25 O25 81.4(5) . . ?
N49 Cu25 O24 174.7(5) . . ?
O25 Cu25 O24 96.0(4) . . ?
N49 Cu25 N48 98.0(5) . . ?
O25 Cu25 N48 169.3(4) . . ?
O24 Cu25 N48 83.6(5) . . ?
N50 Cu26 O25 83.9(5) . . ?
N50 Cu26 O26 170.9(4) . . ?
O25 Cu26 O26 92.7(4) . . ?
N50 Cu26 N51 99.4(5) . . ?
O25 Cu26 N51 175.8(5) . . ?
O26 Cu26 N51 83.6(4) . . ?
N53 Cu27 O27 85.1(4) . . ?
N53 Cu27 O26 165.4(4) . . ?
O27 Cu27 O26 92.0(4) . . ?
N53 Cu27 N52 100.2(5) . . ?
O27 Cu27 N52 174.6(4) . . ?
O26 Cu27 N52 82.6(4) . . ?
N53 Cu27 O33 108.8(4) . . ?
O27 Cu27 O33 100.3(3) . . ?
O26 Cu27 O33 85.8(3) . . ?
N52 Cu27 O33 79.2(4) . . ?
N55 Cu28 N60 155.1(4) . . ?
N55 Cu28 O26 96.0(4) . . ?
N60 Cu28 O26 97.9(4) . . ?
N55 Cu28 O28 87.8(4) . . ?
N60 Cu28 O28 85.9(4) . . ?
O26 Cu28 O28 160.4(4) . . ?
N55 Cu28 O29 101.8(4) . . ?
N60 Cu28 O29 98.9(4) . . ?
O26 Cu28 O29 89.1(3) . . ?
O28 Cu28 O29 71.3(3) . . ?
N55 Cu28 Cu30 122.8(3) . . ?
N60 Cu28 Cu30 63.8(4) . . ?
O26 Cu28 Cu30 124.3(3) . . ?
O28 Cu28 Cu30 41.1(2) . . ?
O29 Cu28 Cu30 48.3(2) . . ?
N56 Cu29 N57 159.1(4) . . ?
N56 Cu29 O20 95.3(4) . . ?
N57 Cu29 O20 96.5(4) . . ?
N56 Cu29 O28 88.5(4) . . ?
N57 Cu29 O28 87.6(4) . . ?
O20 Cu29 O28 156.3(3) . . ?
N59 Cu30 N58 153.2(5) . . ?
N59 Cu30 O23 97.5(4) . . ?
N58 Cu30 O23 96.7(4) . . ?
N59 Cu30 O28 85.8(4) . . ?
N58 Cu30 O28 87.7(4) . . ?
O23 Cu30 O28 162.0(4) . . ?
N59 Cu30 O29 100.6(4) . . ?
N58 Cu30 O29 102.0(4) . . ?
O23 Cu30 O29 90.4(3) . . ?
O28 Cu30 O29 71.6(3) . . ?
N59 Cu30 Cu28 64.6(3) . . ?
N58 Cu30 Cu28 122.7(3) . . ?
O23 Cu30 Cu28 125.5(3) . . ?
O28 Cu30 Cu28 40.7(2) . . ?
O29 Cu30 Cu28 49.0(2) . . ?
O30 P1 O29 109.3(5) . . ?
O30 P1 O31 109.6(5) . . ?
O29 P1 O31 109.0(5) . . ?
O30 P1 O32 110.4(5) . . ?
O29 P1 O32 109.6(5) . . ?
O31 P1 O32 108.9(5) . . ?
Cu2 O1 Cu1 117.0(4) . . ?
Cu2 O2 Cu3 119.4(4) . . ?
Cu3 O3 Cu4 112.0(4) . . ?
Cu5 O4 Cu4 118.5(4) . . ?
Cu5 O5 Cu6 119.7(4) . . ?
Cu6 O6 Cu1 115.7(4) . . ?
Cu7 O7 Cu8 117.9(5) . . ?
Cu7 O7 Cu6 106.9(4) . . ?
Cu8 O7 Cu6 115.9(4) . . ?
Cu8 O8 Cu9 111.1(5) . . ?
Cu9 O9 Cu10 120.1(4) . . ?
Cu9 O9 Cu1 116.0(4) . . ?
Cu10 O9 Cu1 106.9(4) . . ?
Cu10 O10 Cu11 118.0(4) . . ?
Cu10 O10 Cu22 111.8(4) . . ?
Cu11 O10 Cu22 112.9(4) . . ?
Cu11 O11 Cu12 121.2(5) . . ?
Cu12 O12 Cu13 123.0(5) . . ?
Cu13 O13 Cu14 121.2(5) . . ?
Cu15 O14 Cu14 116.9(5) . . ?
Cu15 O15 Cu16 122.8(5) . . ?
Cu17 O16 Cu16 121.8(5) . . ?
Cu18 O17 Cu17 122.2(5) . . ?
Cu18 O18 Cu7 117.1(4) . . ?
Cu18 O18 Cu19 112.6(4) . . ?
Cu7 O18 Cu19 111.3(4) . . ?
Cu20 O19 Cu19 119.2(4) . . ?
Cu20 O20 Cu21 110.4(4) . . ?
Cu20 O20 Cu29 118.2(4) . . ?
Cu21 O20 Cu29 116.9(4) . . ?
Cu22 O21 Cu21 120.5(4) . . ?
Cu23 O22 Cu22 111.8(4) . . ?
Cu23 O23 Cu30 119.4(4) . . ?
Cu23 O23 Cu24 105.6(4) . . ?
Cu30 O23 Cu24 117.6(5) . . ?
Cu24 O24 Cu25 115.8(5) . . ?
Cu25 O25 Cu26 115.3(5) . . ?
Cu26 O26 Cu28 117.1(4) . . ?
Cu26 O26 Cu27 106.3(4) . . ?
Cu28 O26 Cu27 118.1(4) . . ?
Cu27 O27 Cu19 112.0(4) . . ?
C91 O28 Cu29 121.5(8) . . ?
C91 O28 Cu30 116.6(8) . . ?
Cu29 O28 Cu30 99.0(4) . . ?
C91 O28 Cu28 117.8(8) . . ?
Cu29 O28 Cu28 99.4(4) . . ?
Cu30 O28 Cu28 98.2(4) . . ?
P1 O29 Cu30 132.1(5) . . ?
P1 O29 Cu28 132.5(5) . . ?
Cu30 O29 Cu28 82.7(3) . . ?
C92 O33 Cu27 120.2(8) . . ?
N2 N1 C3 107.7(12) . . ?
N2 N1 Cu1 118.9(9) . . ?
C3 N1 Cu1 131.3(11) . . ?
C1 N2 N1 106.9(13) . . ?
C1 N2 Cu2 133.8(12) . . ?
N1 N2 Cu2 119.0(9) . . ?
N4 N3 C6 106.9(12) . . ?
N4 N3 Cu2 119.6(8) . . ?
C6 N3 Cu2 132.6(11) . . ?
C4 N4 N3 107.7(12) . . ?
C4 N4 Cu3 129.6(11) . . ?
N3 N4 Cu3 118.7(8) . . ?
C9 N5 N6 108.4(10) . . ?
C9 N5 Cu3 132.8(9) . . ?
N6 N5 Cu3 117.6(8) . . ?
N5 N6 C7 107.2(11) . . ?
N5 N6 Cu4 119.1(8) . . ?
C7 N6 Cu4 132.7(10) . . ?
C12 N7 N8 107.2(11) . . ?
C12 N7 Cu4 132.4(10) . . ?
N8 N7 Cu4 120.2(9) . . ?
C10 N8 N7 108.8(12) . . ?
C10 N8 Cu5 131.7(12) . . ?
N7 N8 Cu5 119.3(9) . . ?
C15 N9 N10 107.0(11) . . ?
C15 N9 Cu5 132.7(10) . . ?
N10 N9 Cu5 119.8(8) . . ?
C13 N10 N9 107.6(12) . . ?
C13 N10 Cu6 131.1(11) . . ?
N9 N10 Cu6 118.7(8) . . ?
C18 N11 N12 108.5(11) . . ?
C18 N11 Cu6 132.2(10) . . ?
N12 N11 Cu6 117.2(9) . . ?
C16 N12 N11 106.1(12) . . ?
C16 N12 Cu1 132.4(10) . . ?
N11 N12 Cu1 119.4(9) . . ?
C21 N13 N14 109.2(13) . . ?
C21 N13 Cu7 130.7(11) . . ?
N14 N13 Cu7 119.3(10) . . ?
C19 N14 N13 106.2(13) . . ?
C19 N14 Cu8 131.3(10) . . ?
N13 N14 Cu8 119.6(10) . . ?
C24 N15 N16 107.6(12) . . ?
C24 N15 Cu8 134.6(11) . . ?
N16 N15 Cu8 117.5(9) . . ?
N15 N16 C22 107.2(12) . . ?
N15 N16 Cu9 117.5(9) . . ?
C22 N16 Cu9 135.3(11) . . ?
C27 N17 N18 106.9(12) . . ?
C27 N17 Cu9 130.0(11) . . ?
N18 N17 Cu9 120.6(9) . . ?
C25 N18 N17 107.9(13) . . ?
C25 N18 Cu10 133.1(12) . . ?
N17 N18 Cu10 118.8(9) . . ?
N20 N19 C30 107.7(12) . . ?
N20 N19 Cu10 121.0(9) . . ?
C30 N19 Cu10 129.6(11) . . ?
C28 N20 N19 107.7(13) . . ?
C28 N20 Cu11 133.7(12) . . ?
N19 N20 Cu11 118.3(8) . . ?
C33 N21 N22 107.1(13) . . ?
C33 N21 Cu11 130.5(12) . . ?
N22 N21 Cu11 120.6(9) . . ?
C31 N22 N21 107.6(12) . . ?
C31 N22 Cu12 132.2(11) . . ?
N21 N22 Cu12 120.0(9) . . ?
C36 N23 N24 106.0(12) . . ?
C36 N23 Cu12 132.2(11) . . ?
N24 N23 Cu12 121.6(9) . . ?
C34 N24 N23 108.0(13) . . ?
C34 N24 Cu13 132.3(12) . . ?
N23 N24 Cu13 118.4(9) . . ?
C39 N25 N26 108.1(12) . . ?
C39 N25 Cu13 131.0(11) . . ?
N26 N25 Cu13 120.8(9) . . ?
C37 N26 N25 107.7(12) . . ?
C37 N26 Cu14 128.9(11) . . ?
N25 N26 Cu14 119.8(9) . . ?
N28 N27 C42 102.0(13) . . ?
N28 N27 Cu14 125.0(12) . . ?
C42 N27 Cu14 133.0(11) . . ?
C40 N28 N27 112.6(14) . . ?
C40 N28 Cu15 131.9(12) . . ?
N27 N28 Cu15 114.2(11) . . ?
C45 N29 N30 105.9(12) . . ?
C45 N29 Cu15 130.0(10) . . ?
N30 N29 Cu15 119.9(9) . . ?
C43 N30 N29 107.9(13) . . ?
C43 N30 Cu16 131.2(11) . . ?
N29 N30 Cu16 120.7(9) . . ?
C48 N31 N32 107.9(12) . . ?
C48 N31 Cu16 130.3(11) . . ?
N32 N31 Cu16 120.9(9) . . ?
C46 N32 N31 108.1(13) . . ?
C46 N32 Cu17 132.1(11) . . ?
N31 N32 Cu17 119.0(9) . . ?
N34 N33 C51 107.1(12) . . ?
N34 N33 Cu17 121.6(9) . . ?
C51 N33 Cu17 131.3(11) . . ?
C49 N34 N33 109.4(12) . . ?
C49 N34 Cu18 129.9(11) . . ?
N33 N34 Cu18 120.2(9) . . ?
C54 N35 N36 105.9(12) . . ?
C54 N35 Cu18 134.8(10) . . ?
N36 N35 Cu18 119.2(9) . . ?
C52 N36 N35 108.5(12) . . ?
C52 N36 Cu7 130.9(11) . . ?
N35 N36 Cu7 118.4(9) . . ?
C57 N37 N38 107.3(12) . . ?
C57 N37 Cu19 132.3(10) . . ?
N38 N37 Cu19 119.3(8) . . ?
C55 N38 N37 108.3(12) . . ?
C55 N38 Cu20 131.5(11) . . ?
N37 N38 Cu20 120.1(9) . . ?
C60 N39 N40 108.0(12) . . ?
C60 N39 Cu20 133.6(10) . . ?
N40 N39 Cu20 117.9(8) . . ?
C58 N40 N39 108.1(11) . . ?
C58 N40 Cu21 133.7(10) . . ?
N39 N40 Cu21 117.9(8) . . ?
C63 N41 N42 108.3(11) . . ?
C63 N41 Cu21 132.1(10) . . ?
N42 N41 Cu21 119.5(9) . . ?
C61 N42 N41 107.4(12) . . ?
C61 N42 Cu22 132.8(11) . . ?
N41 N42 Cu22 119.2(9) . . ?
C66 N43 N44 107.6(12) . . ?
C66 N43 Cu22 133.6(11) . . ?
N44 N43 Cu22 117.3(9) . . ?
C64 N44 N43 105.5(14) . . ?
C64 N44 Cu23 134.2(13) . . ?
N43 N44 Cu23 119.2(9) . . ?
N46 N45 C69 109.2(12) . . ?
N46 N45 Cu23 116.5(9) . . ?
C69 N45 Cu23 134.3(11) . . ?
N45 N46 C67 108.3(12) . . ?
N45 N46 Cu24 116.2(9) . . ?
C67 N46 Cu24 135.4(11) . . ?
C72 N47 N48 109.6(14) . . ?
C72 N47 Cu24 133.3(12) . . ?
N48 N47 Cu24 116.9(10) . . ?
C70 N48 N47 105.4(14) . . ?
C70 N48 Cu25 133.0(13) . . ?
N47 N48 Cu25 121.5(10) . . ?
C75 N49 N50 105.5(14) . . ?
C75 N49 Cu25 132.6(11) . . ?
N50 N49 Cu25 121.1(10) . . ?
C73 N50 N49 109.8(13) . . ?
C73 N50 Cu26 131.8(11) . . ?
N49 N50 Cu26 117.3(10) . . ?
N52 N51 C78 108.5(12) . . ?
N52 N51 Cu26 117.5(9) . . ?
C78 N51 Cu26 133.9(11) . . ?
N51 N52 C76 108.2(11) . . ?
N51 N52 Cu27 115.6(8) . . ?
C76 N52 Cu27 136.2(11) . . ?
C81 N53 N54 106.9(12) . . ?
C81 N53 Cu27 133.8(11) . . ?
N54 N53 Cu27 118.8(8) . . ?
C79 N54 N53 107.2(12) . . ?
C79 N54 Cu19 135.4(11) . . ?
N53 N54 Cu19 117.3(8) . . ?
C84 N55 N56 107.1(11) . . ?
C84 N55 Cu28 136.8(10) . . ?
N56 N55 Cu28 116.0(8) . . ?
C82 N56 N55 108.2(11) . . ?
C82 N56 Cu29 135.2(11) . . ?
N55 N56 Cu29 116.5(9) . . ?
C87 N57 N58 108.0(11) . . ?
C87 N57 Cu29 134.9(10) . . ?
N58 N57 Cu29 117.1(9) . . ?
C85 N58 N57 107.5(12) . . ?
C85 N58 Cu30 136.6(11) . . ?
N57 N58 Cu30 115.5(8) . . ?
C90 N59 N60 107.4(12) . . ?
C90 N59 Cu30 136.1(10) . . ?
N60 N59 Cu30 116.2(9) . . ?
C88 N60 N59 108.3(12) . . ?
C88 N60 Cu28 135.6(10) . . ?
N59 N60 Cu28 115.4(9) . . ?
C106 N61 C102 112.3(19) . . ?
C106 N61 C94 114.9(18) . . ?
C102 N61 C94 106.8(17) . . ?
C106 N61 C98 106.2(18) . . ?
C102 N61 C98 108.8(18) . . ?
C94 N61 C98 107.7(17) . . ?
N2 C1 C2 111.3(16) . . ?
C1 C2 C3 104.6(14) . . ?
N1 C3 C2 109.5(15) . . ?
N4 C4 C5 109.2(15) . . ?
C6 C5 C4 105.3(14) . . ?
C5 C6 N3 110.9(14) . . ?
N6 C7 C8 109.8(12) . . ?
C9 C8 C7 104.7(12) . . ?
N5 C9 C8 109.9(12) . . ?
N8 C10 C11 108.8(14) . . ?
C12 C11 C10 105.0(13) . . ?
N7 C12 C11 110.2(13) . . ?
N10 C13 C14 110.6(15) . . ?
C15 C14 C13 104.4(14) . . ?
N9 C15 C14 110.3(13) . . ?
N12 C16 C17 111.4(15) . . ?
C16 C17 C18 103.3(15) . . ?
N11 C18 C17 110.7(14) . . ?
N14 C19 C20 110.3(13) . . ?
C19 C20 C21 106.1(15) . . ?
N13 C21 C20 108.2(15) . . ?
N16 C22 C23 109.7(15) . . ?
C24 C23 C22 105.4(15) . . ?
N15 C24 C23 110.1(15) . . ?
N18 C25 C26 110.2(16) . . ?
C25 C26 C27 105.7(16) . . ?
N17 C27 C26 109.3(15) . . ?
N20 C28 C29 110.6(15) . . ?
C28 C29 C30 103.8(14) . . ?
N19 C30 C29 110.0(16) . . ?
N22 C31 C32 110.6(14) . . ?
C31 C32 C33 105.0(15) . . ?
N21 C33 C32 109.7(16) . . ?
N24 C34 C35 112.3(16) . . ?
C34 C35 C36 103.0(14) . . ?
N23 C36 C35 110.7(14) . . ?
N26 C37 C38 111.4(14) . . ?
C37 C38 C39 103.8(13) . . ?
N25 C39 C38 108.8(14) . . ?
N28 C40 C41 110.6(15) . . ?
C40 C41 C42 102.8(15) . . ?
C41 C42 N27 111.9(14) . . ?
N30 C43 C44 112.1(14) . . ?
C43 C44 C45 102.9(14) . . ?
C44 C45 N29 111.2(14) . . ?
N32 C46 C47 109.2(15) . . ?
C48 C47 C46 105.8(15) . . ?
N31 C48 C47 109.0(15) . . ?
N34 C49 C50 109.6(14) . . ?
C51 C50 C49 103.0(13) . . ?
C50 C51 N33 110.9(14) . . ?
N36 C52 C53 110.0(14) . . ?
C54 C53 C52 103.8(13) . . ?
N35 C54 C53 111.7(13) . . ?
N38 C55 C56 108.0(15) . . ?
C57 C56 C55 105.3(15) . . ?
N37 C57 C56 111.1(15) . . ?
N40 C58 C59 108.9(13) . . ?
C58 C59 C60 104.1(12) . . ?
N39 C60 C59 111.0(13) . . ?
N42 C61 C62 110.6(14) . . ?
C61 C62 C63 105.7(14) . . ?
N41 C63 C62 108.0(14) . . ?
N44 C64 C65 112.2(18) . . ?
C66 C65 C64 103.8(15) . . ?
N43 C66 C65 110.8(15) . . ?
N46 C67 C68 108.2(14) . . ?
C69 C68 C67 105.8(14) . . ?
N45 C69 C68 108.5(14) . . ?
N48 C70 C71 111(2) . . ?
C70 C71 C72 107(2) . . ?
C71 C72 N47 107.2(17) . . ?
N50 C73 C74 109.1(16) . . ?
C73 C74 C75 106.1(16) . . ?
C74 C75 N49 109.5(16) . . ?
N52 C76 C77 108.9(13) . . ?
C78 C77 C76 105.6(13) . . ?
N51 C78 C77 108.7(14) . . ?
N54 C79 C80 110.3(14) . . ?
C79 C80 C81 105.4(13) . . ?
N53 C81 C80 110.2(13) . . ?
N56 C82 C83 109.8(14) . . ?
C84 C83 C82 104.2(13) . . ?
N55 C84 C83 110.6(13) . . ?
N58 C85 C86 109.9(13) . . ?
C85 C86 C87 104.7(13) . . ?
N57 C87 C86 109.9(13) . . ?
N60 C88 C89 108.3(14) . . ?
C88 C89 C90 105.8(14) . . ?
N59 C90 C89 110.1(14) . . ?
C95 C94 N61 112(2) . . ?
C94 C95 C96 104(2) . . ?
C97 C96 C95 112(3) . . ?
C99 C98 N61 114(2) . . ?
C98 C99 C100 103(2) . . ?
C101 C100 C99 110(2) . . ?
C103 C102 N61 117(2) . . ?
C102 C103 C104 109(3) . . ?
C105 C104 C103 106(3) . . ?
N61 C106 C107 113(2) . . ?
C106 C107 C108 110(2) . . ?
C107 C108 C109 114(3) . . ?
O300 C300 C400 129(7) . . ?
O400 C400 C300 84(3) . . ?
C800 O800 C800 179.997(15) . 3_765 ?

_refine_diff_density_max         3.439
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.215

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-butyl acetate, methanol'
_chemical_properties_physical    Efflorescent
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1058407'
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2015-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H149 Br1.50 Cu15 N39.50 O19 P2'
_chemical_formula_weight         3391.52

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'
P P 0.1023 0.0942 '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'
Br Br -0.2901 2.4595 '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                   17.1774(2)
_cell_length_b                   24.4000(3)
_cell_length_c                   33.5490(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.2540(10)
_cell_angle_gamma                90
_cell_volume                     13686.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      20.71

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_F_000             6876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.811
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6074
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            197389
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_av_R_equivalents  0.1314
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.042
_diffrn_reflns_theta_max         25.083
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             24276
_reflns_number_gt                15747
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0606P)²+272.0120P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24276
_refine_ls_number_parameters     1593
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.1895
_refine_ls_wR_factor_gt          0.1617
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_restrained_S_all      0.950
_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 0.70090(7) 0.69588(4) 0.43796(3) 0.0195(2) Uani 1 1 d . . . A 4
Cu2 Cu 0.50459(7) 0.69700(4) 0.39794(3) 0.0192(2) Uani 1 1 d . . . A 4
Cu3 Cu 0.60722(7) 0.81411(4) 0.41144(3) 0.0202(2) Uani 1 1 d . . . A 4
Cu4 Cu 0.69067(7) 0.64274(4) 0.06845(3) 0.0226(3) Uani 1 1 d . . . A 4
Cu5 Cu 0.67977(7) 0.77852(4) 0.06585(3) 0.0227(3) Uani 1 1 d . . . A 4
Cu6 Cu 0.85523(7) 0.71743(4) 0.10147(3) 0.0225(3) Uani 1 1 d . . . A 4
Cu7 Cu 0.73023(7) 0.61680(4) 0.35845(3) 0.0194(2) Uani 1 1 d . . . A 4
Cu8 Cu 0.72829(7) 0.56693(4) 0.26481(3) 0.0189(2) Uani 1 1 d . . . A 4
Cu9 Cu 0.70454(7) 0.58605(4) 0.16323(3) 0.0197(2) Uani 1 1 d . . . A 4
Cu10 Cu 0.54964(7) 0.78013(5) 0.12756(3) 0.0242(3) Uani 1 1 d . . . A 4
Cu11 Cu 0.45296(6) 0.75961(4) 0.20145(3) 0.0197(2) Uani 1 1 d . . . A 4
Cu12 Cu 0.45020(6) 0.72181(4) 0.29674(3) 0.0183(2) Uani 1 1 d . . . A 4
Cu13 Cu 0.87677(7) 0.77424(5) 0.19493(3) 0.0230(3) Uani 1 1 d . . . A 4
Cu14 Cu 0.84113(7) 0.82676(5) 0.28067(3) 0.0242(3) Uani 1 1 d . . . A 4
Cu15 Cu 0.72946(7) 0.83764(4) 0.34900(3) 0.0234(3) Uani 1 1 d . . . A 4
P1 P 0.63383(14) 0.72671(9) 0.33904(7) 0.0167(5) Uani 1 1 d . . . A 4
P2 P 0.71253(14) 0.71473(9) 0.15646(7) 0.0175(5) Uani 1 1 d . . . A 4
O1 O 0.5986(4) 0.7371(2) 0.43069(19) 0.0220(14) Uani 1 1 d D . . A 4
H1O H 0.577(5) 0.740(4) 0.4505(19) 0.026 Uiso 1 1 d D U . B 4
O2 O 0.7473(4) 0.7130(2) 0.06452(19) 0.0221(14) Uani 1 1 d D . . A 4
H2O H 0.759(6) 0.712(4) 0.0416(14) 0.026 Uiso 1 1 d D U . C 4
O3 O 0.7135(4) 0.6231(3) 0.3007(2) 0.0298(16) Uani 1 1 d D . . A 4
H3O H 0.698(6) 0.654(2) 0.292(3) 0.036 Uiso 1 1 d D U . D 4
O4 O 0.7081(4) 0.6109(2) 0.21706(19) 0.0265(15) Uani 1 1 d D . . A 4
H4O H 0.697(6) 0.6425(18) 0.223(3) 0.032 Uiso 1 1 d D U . E 4
O5 O 0.5006(4) 0.7287(3) 0.2523(2) 0.0288(15) Uani 1 1 d D . . A 4
H5O H 0.5501(15) 0.729(4) 0.261(3) 0.035 Uiso 1 1 d D U . F 4
O6 O 0.5437(4) 0.7518(3) 0.17918(19) 0.0261(15) Uani 1 1 d D . . A 4
H6O H 0.589(3) 0.743(4) 0.194(3) 0.031 Uiso 1 1 d D U . G 4
O7 O 0.7644(4) 0.7991(3) 0.3075(2) 0.0318(17) Uani 1 1 d D . . A 4
H7O H 0.738(5) 0.771(3) 0.301(3) 0.038 Uiso 1 1 d D U . H 4
O8 O 0.8282(4) 0.7707(3) 0.2403(2) 0.0250(15) Uani 1 1 d D . . A 4
H8O H 0.785(3) 0.753(4) 0.234(3) 0.030 Uiso 1 1 d D U . I 4
O9 O 0.6906(3) 0.6887(2) 0.36918(17) 0.0175(13) Uani 1 1 d . . . A 4
O10 O 0.5461(3) 0.7103(2) 0.33909(17) 0.0170(13) Uani 1 1 d . . . A 4
O11 O 0.6476(4) 0.7861(2) 0.35568(18) 0.0198(13) Uani 1 1 d . . . A 4
O12 O 0.6496(3) 0.7226(2) 0.29622(17) 0.0160(12) Uani 1 1 d . . . A 4
O13 O 0.6932(4) 0.6574(2) 0.13643(17) 0.0208(14) Uani 1 1 d . . . A 4
O14 O 0.6591(4) 0.7569(2) 0.12820(18) 0.0204(14) Uani 1 1 d . . . A 4
O15 O 0.8011(4) 0.7287(2) 0.15710(19) 0.0224(14) Uani 1 1 d . . . A 4
O16 O 0.6977(3) 0.7170(2) 0.19930(17) 0.0182(13) Uani 1 1 d . . . A 4
O17 O 0.1729(7) 0.5183(4) 0.3353(5) 0.104(5) Uani 1 1 d . . . J 4
O18 O 0.1779(8) 0.5447(4) 0.2757(4) 0.119(6) Uani 1 1 d . . . J 4
N1 N 0.6367(5) 0.6291(3) 0.4399(2) 0.0220(17) Uani 1 1 d . . . A 4
N2 N 0.5558(5) 0.6298(3) 0.4246(2) 0.0233(17) Uani 1 1 d . . . A 4
N3 N 0.4477(4) 0.7684(3) 0.3916(2) 0.0189(16) Uani 1 1 d . . . A 4
N4 N 0.4912(4) 0.8153(3) 0.3953(2) 0.0179(16) Uani 1 1 d . . . A 4
N5 N 0.7141(4) 0.8134(3) 0.4480(2) 0.0203(16) Uani 1 1 d . . . A 4
N6 N 0.7546(5) 0.7651(3) 0.4594(2) 0.0237(17) Uani 1 1 d . . . A 4
N7 N 0.5950(5) 0.6783(3) 0.0330(2) 0.0260(18) Uani 1 1 d . . . A 4
N8 N 0.5903(5) 0.7335(3) 0.0342(2) 0.0254(18) Uani 1 1 d . . . A 4
N9 N 0.7795(5) 0.8227(3) 0.0774(2) 0.0261(18) Uani 1 1 d . . . A 4
N10 N 0.8507(5) 0.7962(3) 0.0888(2) 0.0237(18) Uani 1 1 d . . . A 4
N11 N 0.8646(5) 0.6372(3) 0.0931(2) 0.0292(19) Uani 1 1 d . . . A 4
N12 N 0.7972(5) 0.6076(3) 0.0798(2) 0.0278(19) Uani 1 1 d . . . A 4
N13 N 0.7971(5) 0.6500(3) 0.4443(2) 0.0244(18) Uani 1 1 d . . . A 4
N14 N 0.7994(4) 0.6130(3) 0.4141(2) 0.0215(17) Uani 1 1 d . . . A 4
N15 N 0.7278(5) 0.5370(3) 0.3486(2) 0.0223(17) Uani 1 1 d . . . A 4
N16 N 0.7246(5) 0.5162(3) 0.3107(2) 0.0232(17) Uani 1 1 d . . . A 4
N17 N 0.7683(5) 0.5121(3) 0.2311(2) 0.0249(18) Uani 1 1 d . . . A 4
N18 N 0.7564(5) 0.5196(3) 0.1896(2) 0.0252(18) Uani 1 1 d . . . A 4
N19 N 0.6561(5) 0.5477(3) 0.1116(2) 0.0222(17) Uani 1 1 d . . . A 4
N20 N 0.6415(5) 0.5714(3) 0.0739(2) 0.0265(18) Uani 1 1 d . . . A 4
N21 N 0.4080(5) 0.6620(3) 0.3656(2) 0.0249(18) Uani 1 1 d . . . A 4
N22 N 0.3818(5) 0.6801(3) 0.3255(2) 0.0203(16) Uani 1 1 d . . . A 4
N23 N 0.3615(5) 0.7645(3) 0.2642(2) 0.0221(17) Uani 1 1 d . . . A 4
N24 N 0.3634(4) 0.7818(3) 0.2258(2) 0.0212(17) Uani 1 1 d . . . A 4
N25 N 0.3915(5) 0.7711(3) 0.1446(2) 0.0279(19) Uani 1 1 d . . . A 4
N26 N 0.4319(5) 0.7785(4) 0.1145(2) 0.032(2) Uani 1 1 d . . . A 4
N27 N 0.5514(5) 0.8374(3) 0.0870(2) 0.031(2) Uani 1 1 d . . . A 4
N28 N 0.6075(5) 0.8404(3) 0.0644(2) 0.0282(19) Uani 1 1 d . . . A 4
N29 N 0.6244(5) 0.8906(3) 0.3958(2) 0.0242(18) Uani 1 1 d . . . A 4
N30 N 0.6813(5) 0.8983(3) 0.3740(2) 0.0259(18) Uani 1 1 d . . . A 4
N31 N 0.8335(5) 0.8755(3) 0.3588(3) 0.034(2) Uani 1 1 d . . . A 4
N32 N 0.8808(5) 0.8699(3) 0.3311(2) 0.0271(19) Uani 1 1 d . . . A 4
N33 N 0.9063(4) 0.8669(3) 0.2498(2) 0.0244(18) Uani 1 1 d . . . A 4
N34 N 0.9223(5) 0.8451(3) 0.2152(2) 0.0246(18) Uani 1 1 d . . . A 4
N35 N 0.9683(5) 0.7544(3) 0.1717(2) 0.0272(18) Uani 1 1 d . . . A 4
N36 N 0.9620(5) 0.7264(3) 0.1362(2) 0.0281(19) Uani 1 1 d . . . A 4
N37 N -0.0287(5) 0.8460(4) 0.8102(4) 0.050(3) Uani 1 1 d D . . K 4
N38 N 0.4584(5) 0.9326(3) 0.7160(3) 0.031(2) Uani 1 1 d . . . L 4
N39 N 0.1926(7) 0.5123(4) 0.3035(5) 0.063(3) Uani 1 1 d . . . J 4
C1 C 0.5283(6) 0.5798(4) 0.4299(3) 0.026(2) Uani 1 1 d . . . A 4
H1 H 0.4749 0.5694 0.4224 0.031 Uiso 1 1 calc R U . A 4
C2 C 0.5903(6) 0.5457(4) 0.4481(3) 0.027(2) Uani 1 1 d . . . A 4
H2 H 0.5877 0.5089 0.4550 0.032 Uiso 1 1 calc R U . A 4
C3 C 0.6572(6) 0.5788(4) 0.4538(3) 0.023(2) Uani 1 1 d . . . A 4
H3 H 0.7091 0.5675 0.4656 0.027 Uiso 1 1 calc R U . A 4
C4 C 0.4386(6) 0.8573(4) 0.3904(3) 0.028(2) Uani 1 1 d . . . A 4
H4 H 0.4525 0.8941 0.3907 0.034 Uiso 1 1 calc R U . A 4
C5 C 0.3605(6) 0.8380(4) 0.3850(3) 0.031(2) Uani 1 1 d . . . A 4
H5 H 0.3135 0.8582 0.3816 0.038 Uiso 1 1 calc R U . A 4
C6 C 0.3698(6) 0.7812(4) 0.3860(3) 0.024(2) Uani 1 1 d . . . A 4
H6 H 0.3283 0.7559 0.3832 0.029 Uiso 1 1 calc R U . A 4
C7 C 0.8235(6) 0.7776(4) 0.4861(3) 0.027(2) Uani 1 1 d . . . A 4
H7 H 0.8619 0.7521 0.4983 0.033 Uiso 1 1 calc R U . A 4
C8 C 0.8294(6) 0.8336(4) 0.4928(3) 0.030(2) Uani 1 1 d . . . A 4
H8 H 0.8709 0.8530 0.5096 0.035 Uiso 1 1 calc R U . A 4
C9 C 0.7597(6) 0.8540(4) 0.4686(3) 0.026(2) Uani 1 1 d . . . A 4
H9 H 0.7458 0.8909 0.4668 0.032 Uiso 1 1 calc R U . A 4
C10 C 0.5218(6) 0.7486(4) 0.0086(3) 0.034(3) Uani 1 1 d . . . A 4
H10 H 0.5041 0.7845 0.0037 0.040 Uiso 1 1 calc R U . A 4
C11 C 0.4814(7) 0.7023(4) -0.0095(3) 0.036(3) Uani 1 1 d . . . A 4
H11 H 0.4323 0.7005 -0.0283 0.043 Uiso 1 1 calc R U . A 4
C12 C 0.5312(6) 0.6597(4) 0.0069(3) 0.032(2) Uani 1 1 d . . . A 4
H12 H 0.5212 0.6229 0.0005 0.039 Uiso 1 1 calc R U . A 4
C13 C 0.9080(6) 0.8354(4) 0.0926(3) 0.030(2) Uani 1 1 d . . . A 4
H13 H 0.9627 0.8288 0.1001 0.036 Uiso 1 1 calc R U . A 4
C14 C 0.8742(6) 0.8863(4) 0.0839(3) 0.031(2) Uani 1 1 d . . . A 4
H14 H 0.9002 0.9198 0.0843 0.037 Uiso 1 1 calc R U . A 4
C15 C 0.7932(7) 0.8765(4) 0.0745(3) 0.032(2) Uani 1 1 d . . . A 4
H15 H 0.7539 0.9032 0.0671 0.039 Uiso 1 1 calc R U . A 4
C16 C 0.8181(7) 0.5567(4) 0.0718(3) 0.034(2) Uani 1 1 d . . . A 4
H16 H 0.7829 0.5282 0.0623 0.041 Uiso 1 1 calc R U . A 4
C17 C 0.9010(7) 0.5535(5) 0.0802(4) 0.047(3) Uani 1 1 d . . . A 4
H17 H 0.9319 0.5231 0.0773 0.056 Uiso 1 1 calc R U . A 4
C18 C 0.9276(7) 0.6053(5) 0.0939(3) 0.040(3) Uani 1 1 d . . . A 4
H18 H 0.9809 0.6159 0.1022 0.049 Uiso 1 1 calc R U . A 4
C19 C 0.8577(6) 0.5771(4) 0.4293(3) 0.031(2) Uani 1 1 d . . . A 4
H19 H 0.8714 0.5471 0.4153 0.037 Uiso 1 1 calc R U . A 4
C20 C 0.8940(7) 0.5914(5) 0.4689(3) 0.039(3) Uani 1 1 d . . . A 4
H20 H 0.9366 0.5738 0.4862 0.047 Uiso 1 1 calc R U . A 4
C21 C 0.8542(6) 0.6370(4) 0.4773(3) 0.033(2) Uani 1 1 d . . . A 4
H21 H 0.8651 0.6559 0.5020 0.040 Uiso 1 1 calc R U . A 4
C22 C 0.7077(6) 0.4626(4) 0.3115(3) 0.024(2) Uani 1 1 d . . . A 4
H22 H 0.7022 0.4388 0.2893 0.029 Uiso 1 1 calc R U . A 4
C23 C 0.6998(6) 0.4478(4) 0.3505(3) 0.029(2) Uani 1 1 d . . . A 4
H23 H 0.6883 0.4133 0.3595 0.035 Uiso 1 1 calc R U . A 4
C24 C 0.7128(6) 0.4959(4) 0.3731(3) 0.026(2) Uani 1 1 d . . . A 4
H24 H 0.7114 0.4995 0.4005 0.031 Uiso 1 1 calc R U . A 4
C25 C 0.7991(6) 0.4813(4) 0.1756(3) 0.026(2) Uani 1 1 d . . . A 4
H25 H 0.8017 0.4776 0.1484 0.031 Uiso 1 1 calc R U . A 4
C26 C 0.8389(6) 0.4480(4) 0.2070(3) 0.030(2) Uani 1 1 d . . . A 4
H26 H 0.8722 0.4184 0.2054 0.036 Uiso 1 1 calc R U . A 4
C27 C 0.8183(6) 0.4685(4) 0.2409(3) 0.024(2) Uani 1 1 d . . . A 4
H27 H 0.8360 0.4546 0.2672 0.029 Uiso 1 1 calc R U . A 4
C28 C 0.6080(6) 0.5337(4) 0.0455(3) 0.032(2) Uani 1 1 d . . . A 4
H28 H 0.5925 0.5398 0.0174 0.039 Uiso 1 1 calc R U . A 4
C29 C 0.6004(7) 0.4841(4) 0.0652(3) 0.036(3) Uani 1 1 d . . . A 4
H29 H 0.5796 0.4511 0.0535 0.043 Uiso 1 1 calc R U . A 4
C30 C 0.6309(6) 0.4954(4) 0.1065(3) 0.029(2) Uani 1 1 d . . . A 4
H30 H 0.6336 0.4703 0.1277 0.035 Uiso 1 1 calc R U . A 4
C31 C 0.3062(5) 0.6623(4) 0.3124(3) 0.022(2) Uani 1 1 d . . . A 4
H31 H 0.2749 0.6682 0.2863 0.026 Uiso 1 1 calc R U . A 4
C32 C 0.2812(6) 0.6341(4) 0.3430(3) 0.028(2) Uani 1 1 d . . . A 4
H32 H 0.2317 0.6179 0.3418 0.034 Uiso 1 1 calc R U . A 4
C33 C 0.3469(6) 0.6355(4) 0.3758(3) 0.029(2) Uani 1 1 d . . . A 4
H33 H 0.3485 0.6202 0.4014 0.035 Uiso 1 1 calc R U . A 4
C34 C 0.3046(6) 0.8178(4) 0.2139(3) 0.026(2) Uani 1 1 d . . . A 4
H34 H 0.2930 0.8357 0.1888 0.032 Uiso 1 1 calc R U . A 4
C35 C 0.2630(6) 0.8245(4) 0.2445(3) 0.026(2) Uani 1 1 d . . . A 4
H35 H 0.2193 0.8471 0.2442 0.032 Uiso 1 1 calc R U . A 4
C36 C 0.3008(5) 0.7904(3) 0.2751(3) 0.022(2) Uani 1 1 d . . . A 4
H36 H 0.2864 0.7857 0.3000 0.026 Uiso 1 1 calc R U . A 4
C37 C 0.3790(7) 0.7754(6) 0.0786(3) 0.059(4) Uani 1 1 d . . . A 4
H37 H 0.3912 0.7798 0.0532 0.070 Uiso 1 1 calc R U . A 4
C38 C 0.3037(8) 0.7648(7) 0.0846(4) 0.068(5) Uani 1 1 d . . . A 4
H38 H 0.2563 0.7604 0.0649 0.082 Uiso 1 1 calc R U . A 4
C39 C 0.3148(6) 0.7620(5) 0.1268(3) 0.043(3) Uani 1 1 d . . . A 4
H39 H 0.2748 0.7550 0.1407 0.052 Uiso 1 1 calc R U . A 4
C40 C 0.5895(7) 0.8835(4) 0.0388(3) 0.045(3) Uani 1 1 d . . . A 4
H40 H 0.6178 0.8941 0.0195 0.054 Uiso 1 1 calc R U . A 4
C41 C 0.5234(9) 0.9092(5) 0.0455(4) 0.067(5) Uani 1 1 d . . . A 4
H41 H 0.4990 0.9403 0.0324 0.081 Uiso 1 1 calc R U . A 4
C42 C 0.5004(9) 0.8798(5) 0.0755(4) 0.058(4) Uani 1 1 d . . . A 4
H42 H 0.4564 0.8877 0.0863 0.070 Uiso 1 1 calc R U . A 4
C43 C 0.6987(7) 0.9526(4) 0.3756(3) 0.033(3) Uani 1 1 d . . . A 4
C44 C 0.6535(7) 0.9801(4) 0.3984(3) 0.033(2) Uani 1 1 d . . . A 4
H44 H 0.6530 1.0175 0.4038 0.040 Uiso 1 1 calc R U . A 4
C45 C 0.6091(6) 0.9393(4) 0.4113(3) 0.027(2) Uani 1 1 d . . . A 4
H45 H 0.5738 0.9448 0.4282 0.033 Uiso 1 1 calc R U . A 4
C46 C 0.9525(7) 0.8912(4) 0.3489(3) 0.039(3) Uani 1 1 d . . . A 4
H46 H 0.9959 0.8930 0.3368 0.047 Uiso 1 1 calc R U . A 4
C47 C 0.9525(7) 0.9099(5) 0.3875(3) 0.045(3) Uani 1 1 d . . . A 4
H47 H 0.9948 0.9261 0.4061 0.054 Uiso 1 1 calc R U . A 4
C48 C 0.8761(7) 0.8995(5) 0.3928(3) 0.041(3) Uani 1 1 d . . . A 4
H48 H 0.8575 0.9078 0.4160 0.050 Uiso 1 1 calc R U . A 4
C49 C 0.9602(6) 0.8831(4) 0.1977(3) 0.029(2) Uani 1 1 d . . . A 4
H49 H 0.9769 0.8784 0.1734 0.035 Uiso 1 1 calc R U . A 4
C50 C 0.9706(6) 0.9303(4) 0.2213(3) 0.031(2) Uani 1 1 d . . . A 4
H50 H 0.9962 0.9625 0.2168 0.037 Uiso 1 1 calc R U . A 4
C51 C 0.9345(6) 0.9188(4) 0.2530(3) 0.029(2) Uani 1 1 d . . . A 4
H51 H 0.9301 0.9433 0.2737 0.035 Uiso 1 1 calc R U . A 4
C52 C 1.0356(7) 0.7225(5) 0.1285(3) 0.038(3) Uani 1 1 d . . . A 4
H52 H 1.0472 0.7053 0.1058 0.046 Uiso 1 1 calc R U . A 4
C53 C 1.0911(6) 0.7479(5) 0.1595(4) 0.040(3) Uani 1 1 d . . . A 4
H53 H 1.1459 0.7511 0.1618 0.048 Uiso 1 1 calc R U . A 4
C54 C 1.0473(6) 0.7674(5) 0.1862(3) 0.037(3) Uani 1 1 d . . . A 4
H54 H 1.0682 0.7865 0.2102 0.044 Uiso 1 1 calc R U . A 4
C55A C -0.1047(9) 0.8195(7) 0.8157(5) 0.021(4) Uiso 0.5 1 d D . P M 1
C56A C -0.0961(12) 0.8054(8) 0.8609(6) 0.034(5) Uiso 0.5 1 d D . P M 1
C57A C -0.0445(13) 0.7561(8) 0.8795(6) 0.042(6) Uiso 0.5 1 d D . P M 1
C58A C -0.0681(15) 0.7380(9) 0.9195(7) 0.034(5) Uiso 0.5 1 d D . P M 1
C55B C -0.0811(14) 0.8190(10) 0.8372(7) 0.054(7) Uiso 0.5 1 d D . P N 2
C56B C -0.045(2) 0.8049(13) 0.8828(8) 0.085(10) Uiso 0.5 1 d D . P N 2
C57B C -0.088(2) 0.7545(14) 0.8964(12) 0.096(12) Uiso 0.5 1 d D . P N 2
C58B C -0.031(3) 0.735(2) 0.9367(13) 0.131(18) Uiso 0.5 1 d D . P N 2
C59 C 0.0439(6) 0.8076(5) 0.8126(4) 0.042(3) Uani 1 1 d . . . . .
H59A H 0.0811 0.8255 0.7990 0.051 Uiso 1 1 calc R U . K 4
H59B H 0.0708 0.8031 0.8412 0.051 Uiso 1 1 calc R U . K 4
C60 C 0.0247(7) 0.7510(4) 0.7938(5) 0.055(4) Uani 1 1 d . . . . .
H60A H -0.0029 0.7550 0.7653 0.066 Uiso 1 1 calc R U . . .
H60B H -0.0110 0.7322 0.8079 0.066 Uiso 1 1 calc R U . . .
C61 C 0.1003(7) 0.7158(6) 0.7965(4) 0.052(3) Uani 1 1 d . . . . .
H61A H 0.0856 0.6820 0.7814 0.062 Uiso 1 1 calc R U . . .
H61B H 0.1373 0.7354 0.7837 0.062 Uiso 1 1 calc R U . . .
C62 C 0.1412(8) 0.7022(6) 0.8400(4) 0.059(4) Uani 1 1 d . . . . .
H62A H 0.1030 0.6866 0.8537 0.088 Uiso 1 1 calc R U . . .
H62B H 0.1632 0.7350 0.8540 0.088 Uiso 1 1 calc R U . . .
H62C H 0.1833 0.6763 0.8402 0.088 Uiso 1 1 calc R U . . .
C63 C -0.0631(8) 0.8609(5) 0.7650(5) 0.075(5) Uani 1 1 d . . . . .
H63A H -0.0862 0.8282 0.7506 0.090 Uiso 1 1 calc R U . K 4
H63B H -0.1060 0.8872 0.7636 0.090 Uiso 1 1 calc R U . K 4
C64 C -0.0033(10) 0.8845(6) 0.7432(4) 0.067(4) Uani 1 1 d . . . . .
H64A H 0.0282 0.8550 0.7356 0.080 Uiso 1 1 calc R U . . .
H64B H 0.0328 0.9087 0.7617 0.080 Uiso 1 1 calc R U . . .
C65 C -0.0433(13) 0.9167(7) 0.7047(5) 0.107(8) Uani 1 1 d . . . . .
H65A H -0.0752 0.8918 0.6850 0.128 Uiso 1 1 calc R U . . .
H65B H -0.0790 0.9439 0.7118 0.128 Uiso 1 1 calc R U . . .
C66 C 0.0164(18) 0.9446(7) 0.6855(5) 0.156(13) Uani 1 1 d . . . . .
H66A H 0.0449 0.9177 0.6736 0.233 Uiso 1 1 calc R U . . .
H66B H 0.0534 0.9648 0.7061 0.233 Uiso 1 1 calc R U . . .
H66C H -0.0108 0.9693 0.6647 0.233 Uiso 1 1 calc R U . . .
C67 C 0.0016(6) 0.8961(5) 0.8347(4) 0.039(3) Uani 1 1 d . . . . .
H67A H 0.0208 0.8851 0.8630 0.047 Uiso 1 1 calc R U . K 4
H67B H 0.0473 0.9097 0.8252 0.047 Uiso 1 1 calc R U . K 4
C68 C -0.0553(7) 0.9429(4) 0.8337(3) 0.039(3) Uani 1 1 d . . . . .
H68A H -0.1038 0.9297 0.8407 0.047 Uiso 1 1 calc R U . . .
H68B H -0.0697 0.9581 0.8063 0.047 Uiso 1 1 calc R U . . .
C69 C -0.0177(7) 0.9868(5) 0.8636(3) 0.040(3) Uani 1 1 d . . . . .
H69A H 0.0318 0.9987 0.8570 0.048 Uiso 1 1 calc R U . . .
H69B H -0.0047 0.9715 0.8910 0.048 Uiso 1 1 calc R U . . .
C70 C -0.0716(7) 1.0363(4) 0.8631(3) 0.038(3) Uani 1 1 d . . . . .
H70A H -0.1233 1.0244 0.8661 0.058 Uiso 1 1 calc R U . . .
H70B H -0.0772 1.0556 0.8377 0.058 Uiso 1 1 calc R U . . .
H70C H -0.0484 1.0603 0.8854 0.058 Uiso 1 1 calc R U . . .
C71 C 0.4877(6) 0.9233(4) 0.7618(3) 0.036(3) Uani 1 1 d . . . . .
H71A H 0.5446 0.9308 0.7696 0.043 Uiso 1 1 calc R U . L 4
H71B H 0.4799 0.8850 0.7678 0.043 Uiso 1 1 calc R U . L 4
C72 C 0.4449(7) 0.9591(5) 0.7879(3) 0.040(3) Uani 1 1 d . . . . .
H72A H 0.4323 0.9943 0.7745 0.049 Uiso 1 1 calc R U . . .
H72B H 0.3949 0.9417 0.7894 0.049 Uiso 1 1 calc R U . . .
C73 C 0.4943(9) 0.9683(5) 0.8306(4) 0.056(4) Uani 1 1 d . . . . .
H73A H 0.5461 0.9829 0.8291 0.067 Uiso 1 1 calc R U . . .
H73B H 0.5030 0.9335 0.8449 0.067 Uiso 1 1 calc R U . . .
C74 C 0.4535(10) 1.0079(6) 0.8544(4) 0.076(5) Uani 1 1 d . . . . .
H74A H 0.4045 0.9920 0.8580 0.114 Uiso 1 1 calc R U . . .
H74B H 0.4423 1.0417 0.8395 0.114 Uiso 1 1 calc R U . . .
H74C H 0.4882 1.0149 0.8807 0.114 Uiso 1 1 calc R U . . .
C75 C 0.4720(6) 0.9910(4) 0.7041(3) 0.030(2) Uani 1 1 d . . . . .
H75A H 0.4577 0.9936 0.6745 0.035 Uiso 1 1 calc R U . L 4
H75B H 0.4357 1.0146 0.7145 0.035 Uiso 1 1 calc R U . L 4
C76 C 0.5551(6) 1.0129(4) 0.7188(3) 0.036(3) Uani 1 1 d . . . . .
H76A H 0.5926 0.9890 0.7097 0.043 Uiso 1 1 calc R U . . .
H76B H 0.5689 1.0137 0.7485 0.043 Uiso 1 1 calc R U . . .
C77 C 0.5615(7) 1.0707(4) 0.7023(4) 0.042(3) Uani 1 1 d . . . . .
H77A H 0.6170 1.0820 0.7097 0.051 Uiso 1 1 calc R U . . .
H77B H 0.5454 1.0696 0.6726 0.051 Uiso 1 1 calc R U . . .
C78 C 0.5124(8) 1.1125(5) 0.7174(5) 0.066(4) Uani 1 1 d . . . . .
H78A H 0.5213 1.1099 0.7466 0.099 Uiso 1 1 calc R U . . .
H78B H 0.4569 1.1063 0.7052 0.099 Uiso 1 1 calc R U . . .
H78C H 0.5274 1.1484 0.7100 0.099 Uiso 1 1 calc R U . . .
C79 C 0.5061(7) 0.8919(4) 0.6959(4) 0.045(3) Uani 1 1 d . . . . .
H79A H 0.5624 0.8967 0.7087 0.054 Uiso 1 1 calc R U . L 4
H79B H 0.4915 0.8552 0.7025 0.054 Uiso 1 1 calc R U . L 4
C80 C 0.4967(9) 0.8952(5) 0.6500(4) 0.062(4) Uani 1 1 d . . . . .
H80A H 0.4978 0.9337 0.6429 0.074 Uiso 1 1 calc R U . . .
H80B H 0.5437 0.8784 0.6437 0.074 Uiso 1 1 calc R U . . .
C81 C 0.4282(10) 0.8713(6) 0.6231(4) 0.064(4) Uani 1 1 d . . . . .
H81A H 0.3812 0.8926 0.6247 0.077 Uiso 1 1 calc R U . . .
H81B H 0.4207 0.8345 0.6325 0.077 Uiso 1 1 calc R U . . .
C82 C 0.4343(11) 0.8685(7) 0.5779(4) 0.079(5) Uani 1 1 d . . . . .
H82A H 0.4674 0.8381 0.5743 0.118 Uiso 1 1 calc R U . . .
H82B H 0.4575 0.9019 0.5708 0.118 Uiso 1 1 calc R U . . .
H82C H 0.3819 0.8639 0.5606 0.118 Uiso 1 1 calc R U . . .
C83 C 0.3688(6) 0.9233(4) 0.7025(3) 0.029(2) Uani 1 1 d . . . . .
H83A H 0.3425 0.9482 0.7178 0.034 Uiso 1 1 calc R U . L 4
H83B H 0.3518 0.9330 0.6738 0.034 Uiso 1 1 calc R U . L 4
C84 C 0.3400(6) 0.8657(4) 0.7079(3) 0.035(3) Uani 1 1 d . . . . .
H84A H 0.3603 0.8541 0.7360 0.042 Uiso 1 1 calc R U . . .
H84B H 0.3606 0.8408 0.6903 0.042 Uiso 1 1 calc R U . . .
C85 C 0.2481(7) 0.8634(5) 0.6974(4) 0.045(3) Uani 1 1 d . . . . .
H85A H 0.2281 0.8885 0.7151 0.053 Uiso 1 1 calc R U . . .
H85B H 0.2313 0.8267 0.7027 0.053 Uiso 1 1 calc R U . . .
C86 C 0.2108(9) 0.8784(6) 0.6521(4) 0.071(4) Uani 1 1 d . . . . .
H86A H 0.2243 0.8508 0.6345 0.106 Uiso 1 1 calc R U . . .
H86B H 0.2312 0.9132 0.6459 0.106 Uiso 1 1 calc R U . . .
H86C H 0.1537 0.8805 0.6480 0.106 Uiso 1 1 calc R U . . .
C87 C 0.2372(6) 0.4622(4) 0.2983(3) 0.034(3) Uani 1 1 d . . . . .
C88 C 0.2497(7) 0.4226(4) 0.3280(3) 0.041(3) Uani 1 1 d . . . . .
H88 H 0.2310 0.4270 0.3517 0.049 Uiso 1 1 calc R U . . .
C89 C 0.2897(8) 0.3771(5) 0.3220(5) 0.060(4) Uani 1 1 d . . . . .
H89 H 0.2994 0.3501 0.3421 0.072 Uiso 1 1 calc R U . . .
C90 C 0.3163(8) 0.3697(6) 0.2870(7) 0.081(6) Uani 1 1 d . . . . .
H90 H 0.3428 0.3376 0.2831 0.097 Uiso 1 1 calc R U . . .
C91 C 0.3034(8) 0.4100(8) 0.2577(5) 0.071(5) Uani 1 1 d . . . . .
H91 H 0.3229 0.4056 0.2342 0.085 Uiso 1 1 calc R U . . .
C92 C 0.2621(7) 0.4566(5) 0.2627(4) 0.047(3) Uani 1 1 d . . . . .
H92 H 0.2515 0.4834 0.2425 0.057 Uiso 1 1 calc R U . . .
N400 N 0.1009(11) 0.9694(10) 0.9934(7) 0.075(7) Uiso 0.5 1 d D . P O 3
O400 O 0.0838(14) 0.9576(9) 1.0280(7) 0.080(6) Uiso 0.5 1 d . . P O 3
O401 O 0.0577(12) 0.9919(8) 0.9644(6) 0.070(5) Uiso 0.5 1 d . . P O 3
C400 C 0.1833(9) 0.9559(8) 0.9895(5) 0.060(8) Uiso 0.5 1 d DG . P O 3
C401 C 0.2340(11) 0.9254(9) 1.0197(5) 0.068(8) Uiso 0.5 1 d DG . P O 3
C402 C 0.3109(10) 0.9129(8) 1.0158(6) 0.070(9) Uiso 0.5 1 d G . P O 3
C403 C 0.3370(10) 0.9308(10) 0.9818(7) 0.069(8) Uiso 0.5 1 d G . P O 3
C404 C 0.2863(12) 0.9613(11) 0.9516(6) 0.190(3) Uiso 0.5 1 d G . P O 3
C405 C 0.2094(11) 0.9739(9) 0.9555(5) 0.063(8) Uiso 0.5 1 d DG . P O 3
Br50 Br 0.2895(5) 0.9747(3) 0.9467(3) 0.190(3) Uiso 0.5 1 d . . P P 4
C500 C 0.2406(17) 0.9483(12) 0.9894(7) 0.080(9) Uiso 0.5 1 d G . P P 4
C501 C 0.1689(18) 0.9698(11) 0.9949(9) 0.134(19) Uiso 0.5 1 d G . P P 4
C502 C 0.1338(14) 0.9486(12) 1.0250(10) 0.121(16) Uiso 0.5 1 d G . P P 4
C503 C 0.1706(18) 0.9059(12) 1.0497(7) 0.092(11) Uiso 0.5 1 d G . P P 4
C504 C 0.2424(18) 0.8844(10) 1.0443(8) 0.124(15) Uiso 0.5 1 d G . P P 4
C505 C 0.2774(14) 0.9056(12) 1.0141(9) 0.118(16) Uiso 0.5 1 d G . P P 4
Br20 Br 0.2206(6) 0.6066(4) -0.0540(3) 0.229(4) Uiso 0.5 1 d . . P Q 5
C200 C 0.1705(17) 0.5896(11) -0.0133(7) 0.082(10) Uiso 0.5 1 d G . P Q 5
C201 C 0.0952(18) 0.6102(11) -0.0129(9) 0.18(2) Uiso 0.5 1 d G . P Q 5
C202 C 0.0543(14) 0.5907(14) 0.0154(11) 0.142(18) Uiso 0.5 1 d G . P Q 5
C203 C 0.0887(18) 0.5507(13) 0.0434(9) 0.130(16) Uiso 0.5 1 d G . P Q 5
C204 C 0.1640(18) 0.5301(10) 0.0431(7) 0.104(12) Uiso 0.5 1 d G . P Q 5
C205 C 0.2049(13) 0.5496(11) 0.0147(8) 0.094(11) Uiso 0.5 1 d G . P Q 5
Br30 Br 0.0605(3) 0.7740(2) 1.02988(18) 0.1382(18) Uiso 0.5 1 d . . P R 6
C300 C 0.1139(9) 0.7851(6) 0.9885(4) 0.046(6) Uiso 0.5 1 d G . P R 6
C301 C 0.0934(8) 0.8327(6) 0.9657(5) 0.057(7) Uiso 0.5 1 d G . P R 6
C302 C 0.1337(9) 0.8469(5) 0.9358(4) 0.050(6) Uiso 0.5 1 d G . P R 6
C303 C 0.1947(8) 0.8136(5) 0.9286(4) 0.020(4) Uiso 0.5 1 d G . P R 6
C304 C 0.2152(7) 0.7660(5) 0.9513(4) 0.033(5) Uiso 0.5 1 d G . P R 6
C305 C 0.1749(9) 0.7517(5) 0.9813(4) 0.044(6) Uiso 0.5 1 d G . P R 6


_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 N13 1.967(8) . ?
Cu1 N1 1.976(8) . ?
Cu1 N6 1.979(8) . ?
Cu1 O1 1.990(6) . ?
Cu1 O9 2.280(6) . ?
Cu2 N21 1.958(8) . ?
Cu2 N2 1.974(8) . ?
Cu2 N3 1.984(7) . ?
Cu2 O1 1.990(7) . ?
Cu2 O10 2.271(6) . ?
Cu3 N4 1.941(7) . ?
Cu3 N5 1.960(8) . ?
Cu3 N29 1.978(8) . ?
Cu3 O1 2.003(6) . ?
Cu3 O11 2.245(6) . ?
Cu4 N20 1.961(7) . ?
Cu4 N12 1.977(8) . ?
Cu4 O2 1.991(6) . ?
Cu4 N7 1.993(8) . ?
Cu4 O13 2.299(6) . ?
Cu5 N28 1.947(8) . ?
Cu5 O2 1.982(6) . ?
Cu5 N9 1.986(8) . ?
Cu5 N8 1.986(8) . ?
Cu5 O14 2.263(6) . ?
Cu6 N36 1.947(8) . ?
Cu6 N10 1.967(8) . ?
Cu6 O2 1.982(7) . ?
Cu6 N11 1.989(8) . ?
Cu6 O15 2.285(6) . ?
Cu7 O3 1.898(6) . ?
Cu7 O9 1.945(6) . ?
Cu7 N14 1.973(7) . ?
Cu7 N15 1.974(8) . ?
Cu8 O3 1.880(6) . ?
Cu8 O4 1.893(6) . ?
Cu8 N17 1.975(8) . ?
Cu8 N16 1.987(7) . ?
Cu9 O4 1.893(6) . ?
Cu9 O13 1.949(6) . ?
Cu9 N18 1.961(7) . ?
Cu9 N19 1.976(7) . ?
Cu10 O6 1.889(6) . ?
Cu10 N27 1.954(8) . ?
Cu10 O14 1.960(6) . ?
Cu10 N26 1.970(8) . ?
Cu11 O5 1.874(7) . ?
Cu11 O6 1.886(6) . ?
Cu11 N24 1.975(7) . ?
Cu11 N25 1.977(8) . ?
Cu12 O5 1.896(6) . ?
Cu12 O10 1.933(6) . ?
Cu12 N23 1.959(8) . ?
Cu12 N22 1.968(7) . ?
Cu13 O8 1.898(6) . ?
Cu13 O15 1.945(6) . ?
Cu13 N34 1.955(7) . ?
Cu13 N35 1.969(8) . ?
Cu14 O7 1.884(6) . ?
Cu14 O8 1.902(6) . ?
Cu14 N33 1.953(8) . ?
Cu14 N32 1.975(8) . ?
Cu15 O7 1.888(6) . ?
Cu15 O11 1.938(6) . ?
Cu15 N31 1.972(9) . ?
Cu15 N30 1.975(8) . ?
P1 O12 1.525(6) . ?
P1 O9 1.543(6) . ?
P1 O11 1.551(6) . ?
P1 O10 1.560(6) . ?
P2 O16 1.517(6) . ?
P2 O14 1.549(6) . ?
P2 O15 1.553(6) . ?
P2 O13 1.554(6) . ?
O17 N39 1.198(17) . ?
O18 N39 1.206(16) . ?
N1 C3 1.333(11) . ?
N1 N2 1.367(11) . ?
N2 C1 1.336(12) . ?
N3 C6 1.345(12) . ?
N3 N4 1.358(10) . ?
N4 C4 1.352(12) . ?
N5 C9 1.351(11) . ?
N5 N6 1.378(10) . ?
N6 C7 1.346(12) . ?
N7 C12 1.317(13) . ?
N7 N8 1.351(11) . ?
N8 C10 1.339(13) . ?
N9 C15 1.342(12) . ?
N9 N10 1.358(11) . ?
N10 C13 1.357(12) . ?
N11 C18 1.329(13) . ?
N11 N12 1.352(11) . ?
N12 C16 1.336(12) . ?
N13 C21 1.337(12) . ?
N13 N14 1.363(10) . ?
N14 C19 1.340(12) . ?
N15 N16 1.357(10) . ?
N15 C24 1.358(12) . ?
N16 C22 1.343(11) . ?
N17 C27 1.359(11) . ?
N17 N18 1.370(10) . ?
N18 C25 1.338(11) . ?
N19 C30 1.345(12) . ?
N19 N20 1.362(10) . ?
N20 C28 1.354(12) . ?
N21 C33 1.341(12) . ?
N21 N22 1.388(10) . ?
N22 C31 1.343(11) . ?
N23 C36 1.340(11) . ?
N23 N24 1.363(10) . ?
N24 C34 1.328(12) . ?
N25 C39 1.333(13) . ?
N25 N26 1.363(11) . ?
N26 C37 1.334(14) . ?
N27 C42 1.353(13) . ?
N27 N28 1.360(11) . ?
N28 C40 1.350(12) . ?
N29 C45 1.347(11) . ?
N29 N30 1.362(10) . ?
N30 C43 1.356(12) . ?
N31 C48 1.340(13) . ?
N31 N32 1.374(11) . ?
N32 C46 1.345(13) . ?
N33 C51 1.351(12) . ?
N33 N34 1.361(10) . ?
N34 C49 1.344(12) . ?
N35 N36 1.355(10) . ?
N35 C54 1.370(13) . ?
N36 C52 1.349(13) . ?
N37 C67 1.499(15) . ?
N37 C63 1.540(19) . ?
N37 C59 1.547(13) . ?
N38 C75 1.514(12) . ?
N38 C83 1.518(12) . ?
N38 C71 1.520(13) . ?
N38 C79 1.538(13) . ?
N39 C87 1.474(15) . ?
C1 C2 1.378(13) . ?
C2 C3 1.382(13) . ?
C4 C5 1.393(14) . ?
C5 C6 1.395(13) . ?
C7 C8 1.386(14) . ?
C8 C9 1.375(14) . ?
C10 C11 1.391(15) . ?
C11 C12 1.378(15) . ?
C13 C14 1.372(14) . ?
C14 C15 1.376(15) . ?
C16 C17 1.390(15) . ?
C17 C18 1.384(16) . ?
C19 C20 1.374(14) . ?
C20 C21 1.369(14) . ?
C22 C23 1.395(13) . ?
C23 C24 1.386(13) . ?
C25 C26 1.381(13) . ?
C26 C27 1.361(13) . ?
C28 C29 1.400(14) . ?
C29 C30 1.392(14) . ?
C31 C32 1.383(13) . ?
C32 C33 1.385(14) . ?
C34 C35 1.388(13) . ?
C35 C36 1.365(13) . ?
C37 C38 1.378(17) . ?
C38 C39 1.386(16) . ?
C40 C41 1.359(15) . ?
C41 C42 1.366(15) . ?
C43 C44 1.383(14) . ?
C44 C45 1.382(14) . ?
C46 C47 1.372(15) . ?
C47 C48 1.388(15) . ?
C49 C50 1.388(13) . ?
C50 C51 1.379(13) . ?
C52 C53 1.385(15) . ?
C53 C54 1.379(14) . ?
C55A C56A 1.528(17) . ?
C56A C57A 1.541(17) . ?
C57A C58A 1.551(18) . ?
C55B C56B 1.552(19) . ?
C56B C57B 1.553(19) . ?
C57B C58B 1.54(2) . ?
C59 C60 1.524(16) . ?
C60 C61 1.542(16) . ?
C61 C62 1.506(17) . ?
C63 C64 1.51(2) . ?
C64 C65 1.532(19) . ?
C65 C66 1.49(3) . ?
C67 C68 1.497(15) . ?
C68 C69 1.508(15) . ?
C69 C70 1.519(15) . ?
C71 C72 1.537(15) . ?
C72 C73 1.506(15) . ?
C73 C74 1.523(18) . ?
C75 C76 1.497(14) . ?
C76 C77 1.526(14) . ?
C77 C78 1.484(17) . ?
C79 C80 1.515(18) . ?
C80 C81 1.432(19) . ?
C81 C82 1.545(17) . ?
C83 C84 1.514(13) . ?
C84 C85 1.537(15) . ?
C85 C86 1.549(17) . ?
C87 C92 1.365(16) . ?
C87 C88 1.371(14) . ?
C88 C89 1.344(18) . ?
C89 C90 1.37(2) . ?
C90 C91 1.37(2) . ?
C91 C92 1.37(2) . ?
N400 O401 1.21(3) . ?
N400 O400 1.29(3) . ?
N400 C400 1.487(12) . ?
C400 C401 1.3900 . ?
C400 C405 1.3900 . ?
C401 C402 1.3900 . ?
C402 C403 1.3900 . ?
C403 C404 1.3900 . ?
C404 C405 1.3900 . ?
Br50 C500 1.93(2) . ?
C500 C501 1.3900 . ?
C500 C505 1.3900 . ?
C501 C502 1.3900 . ?
C502 C503 1.3900 . ?
C503 C504 1.3900 . ?
C504 C505 1.3900 . ?
Br20 C200 1.82(2) . ?
C200 C201 1.3900 . ?
C200 C205 1.3900 . ?
C201 C202 1.3900 . ?
C202 C203 1.3900 . ?
C203 C204 1.3900 . ?
C204 C205 1.3900 . ?
Br30 C300 1.852(11) . ?
C300 C301 1.3900 . ?
C300 C305 1.3900 . ?
C301 C302 1.3900 . ?
C302 C303 1.3900 . ?
C303 C304 1.3900 . ?
C304 C305 1.3900 . ?

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
N13 Cu1 N1 89.3(3) . . ?
N13 Cu1 N6 97.9(3) . . ?
N1 Cu1 N6 155.3(3) . . ?
N13 Cu1 O1 175.6(3) . . ?
N1 Cu1 O1 86.4(3) . . ?
N6 Cu1 O1 86.4(3) . . ?
N13 Cu1 O9 86.2(3) . . ?
N1 Cu1 O9 93.1(3) . . ?
N6 Cu1 O9 110.8(3) . . ?
O1 Cu1 O9 93.1(2) . . ?
N21 Cu2 N2 97.0(3) . . ?
N21 Cu2 N3 89.4(3) . . ?
N2 Cu2 N3 159.1(3) . . ?
N21 Cu2 O1 176.2(3) . . ?
N2 Cu2 O1 86.4(3) . . ?
N3 Cu2 O1 86.8(3) . . ?
N21 Cu2 O10 88.6(3) . . ?
N2 Cu2 O10 108.4(3) . . ?
N3 Cu2 O10 91.6(2) . . ?
O1 Cu2 O10 91.9(2) . . ?
N4 Cu3 N5 158.3(3) . . ?
N4 Cu3 N29 96.8(3) . . ?
N5 Cu3 N29 89.9(3) . . ?
N4 Cu3 O1 87.6(3) . . ?
N5 Cu3 O1 85.3(3) . . ?
N29 Cu3 O1 175.2(3) . . ?
N4 Cu3 O11 105.3(3) . . ?
N5 Cu3 O11 95.5(3) . . ?
N29 Cu3 O11 88.5(3) . . ?
O1 Cu3 O11 92.4(2) . . ?
N20 Cu4 N12 89.8(3) . . ?
N20 Cu4 O2 176.4(3) . . ?
N12 Cu4 O2 86.6(3) . . ?
N20 Cu4 N7 97.3(3) . . ?
N12 Cu4 N7 154.7(3) . . ?
O2 Cu4 N7 86.2(3) . . ?
N20 Cu4 O13 87.5(3) . . ?
N12 Cu4 O13 94.1(3) . . ?
O2 Cu4 O13 91.9(2) . . ?
N7 Cu4 O13 110.4(3) . . ?
N28 Cu5 O2 176.0(3) . . ?
N28 Cu5 N9 95.8(3) . . ?
O2 Cu5 N9 87.6(3) . . ?
N28 Cu5 N8 90.2(3) . . ?
O2 Cu5 N8 85.8(3) . . ?
N9 Cu5 N8 158.7(3) . . ?
N28 Cu5 O14 88.3(3) . . ?
O2 Cu5 O14 92.8(2) . . ?
N9 Cu5 O14 104.9(3) . . ?
N8 Cu5 O14 95.7(3) . . ?
N36 Cu6 N10 90.3(3) . . ?
N36 Cu6 O2 176.3(3) . . ?
N10 Cu6 O2 86.2(3) . . ?
N36 Cu6 N11 95.7(3) . . ?
N10 Cu6 N11 158.7(3) . . ?
O2 Cu6 N11 87.3(3) . . ?
N36 Cu6 O15 90.1(3) . . ?
N10 Cu6 O15 93.3(3) . . ?
O2 Cu6 O15 91.1(2) . . ?
N11 Cu6 O15 107.2(3) . . ?
O3 Cu7 O9 97.9(3) . . ?
O3 Cu7 N14 152.6(3) . . ?
O9 Cu7 N14 91.6(3) . . ?
O3 Cu7 N15 85.2(3) . . ?
O9 Cu7 N15 157.8(3) . . ?
N14 Cu7 N15 95.6(3) . . ?
O3 Cu8 O4 95.9(3) . . ?
O3 Cu8 N17 167.7(3) . . ?
O4 Cu8 N17 85.4(3) . . ?
O3 Cu8 N16 85.7(3) . . ?
O4 Cu8 N16 167.5(3) . . ?
N17 Cu8 N16 95.7(3) . . ?
O4 Cu9 O13 97.6(2) . . ?
O4 Cu9 N18 85.6(3) . . ?
O13 Cu9 N18 159.1(3) . . ?
O4 Cu9 N19 154.5(3) . . ?
O13 Cu9 N19 92.4(3) . . ?
N18 Cu9 N19 93.5(3) . . ?
O6 Cu10 N27 155.8(3) . . ?
O6 Cu10 O14 97.9(3) . . ?
N27 Cu10 O14 92.7(3) . . ?
O6 Cu10 N26 85.8(3) . . ?
N27 Cu10 N26 92.2(3) . . ?
O14 Cu10 N26 158.5(3) . . ?
O5 Cu11 O6 95.2(3) . . ?
O5 Cu11 N24 87.3(3) . . ?
O6 Cu11 N24 169.7(3) . . ?
O5 Cu11 N25 163.9(3) . . ?
O6 Cu11 N25 86.5(3) . . ?
N24 Cu11 N25 93.7(3) . . ?
O5 Cu12 O10 97.2(3) . . ?
O5 Cu12 N23 87.2(3) . . ?
O10 Cu12 N23 155.5(3) . . ?
O5 Cu12 N22 149.8(3) . . ?
O10 Cu12 N22 93.9(3) . . ?
N23 Cu12 N22 94.2(3) . . ?
O8 Cu13 O15 98.4(3) . . ?
O8 Cu13 N34 88.6(3) . . ?
O15 Cu13 N34 152.6(3) . . ?
O8 Cu13 N35 147.6(3) . . ?
O15 Cu13 N35 94.4(3) . . ?
N34 Cu13 N35 93.7(3) . . ?
O7 Cu14 O8 95.9(3) . . ?
O7 Cu14 N33 169.1(3) . . ?
O8 Cu14 N33 88.4(3) . . ?
O7 Cu14 N32 85.6(3) . . ?
O8 Cu14 N32 162.5(3) . . ?
N33 Cu14 N32 93.4(3) . . ?
O7 Cu15 O11 97.1(3) . . ?
O7 Cu15 N31 85.8(3) . . ?
O11 Cu15 N31 159.9(3) . . ?
O7 Cu15 N30 157.2(3) . . ?
O11 Cu15 N30 92.9(3) . . ?
N31 Cu15 N30 91.8(3) . . ?
O12 P1 O9 110.8(3) . . ?
O12 P1 O11 110.8(3) . . ?
O9 P1 O11 107.7(3) . . ?
O12 P1 O10 111.4(3) . . ?
O9 P1 O10 108.1(3) . . ?
O11 P1 O10 107.9(3) . . ?
O16 P2 O14 110.5(3) . . ?
O16 P2 O15 110.8(3) . . ?
O14 P2 O15 107.7(3) . . ?
O16 P2 O13 112.2(3) . . ?
O14 P2 O13 107.1(3) . . ?
O15 P2 O13 108.3(3) . . ?
Cu1 O1 Cu2 113.6(3) . . ?
Cu1 O1 Cu3 112.7(3) . . ?
Cu2 O1 Cu3 113.2(3) . . ?
Cu5 O2 Cu6 114.2(3) . . ?
Cu5 O2 Cu4 113.3(3) . . ?
Cu6 O2 Cu4 114.0(3) . . ?
Cu8 O3 Cu7 125.7(3) . . ?
Cu8 O4 Cu9 125.8(3) . . ?
Cu11 O5 Cu12 124.7(4) . . ?
Cu11 O6 Cu10 123.3(3) . . ?
Cu14 O7 Cu15 123.3(3) . . ?
Cu13 O8 Cu14 122.5(3) . . ?
P1 O9 Cu7 128.1(3) . . ?
P1 O9 Cu1 120.5(3) . . ?
Cu7 O9 Cu1 107.9(3) . . ?
P1 O10 Cu12 128.5(3) . . ?
P1 O10 Cu2 122.2(3) . . ?
Cu12 O10 Cu2 106.0(2) . . ?
P1 O11 Cu15 128.2(4) . . ?
P1 O11 Cu3 122.3(3) . . ?
Cu15 O11 Cu3 105.6(3) . . ?
P2 O13 Cu9 128.0(4) . . ?
P2 O13 Cu4 121.5(3) . . ?
Cu9 O13 Cu4 107.2(2) . . ?
P2 O14 Cu10 129.1(3) . . ?
P2 O14 Cu5 121.6(3) . . ?
Cu10 O14 Cu5 106.0(3) . . ?
P2 O15 Cu13 129.8(4) . . ?
P2 O15 Cu6 122.9(3) . . ?
Cu13 O15 Cu6 105.4(3) . . ?
C3 N1 N2 107.9(7) . . ?
C3 N1 Cu1 131.8(7) . . ?
N2 N1 Cu1 120.3(6) . . ?
C1 N2 N1 107.4(8) . . ?
C1 N2 Cu2 133.2(7) . . ?
N1 N2 Cu2 119.3(6) . . ?
C6 N3 N4 109.1(7) . . ?
C6 N3 Cu2 131.9(6) . . ?
N4 N3 Cu2 118.9(5) . . ?
C4 N4 N3 106.8(7) . . ?
C4 N4 Cu3 131.4(6) . . ?
N3 N4 Cu3 121.4(5) . . ?
C9 N5 N6 106.7(8) . . ?
C9 N5 Cu3 131.7(7) . . ?
N6 N5 Cu3 121.5(6) . . ?
C7 N6 N5 107.6(7) . . ?
C7 N6 Cu1 134.5(7) . . ?
N5 N6 Cu1 117.8(6) . . ?
C12 N7 N8 108.6(8) . . ?
C12 N7 Cu4 133.9(7) . . ?
N8 N7 Cu4 117.6(6) . . ?
C10 N8 N7 107.7(8) . . ?
C10 N8 Cu5 130.5(7) . . ?
N7 N8 Cu5 121.6(6) . . ?
C15 N9 N10 108.9(8) . . ?
C15 N9 Cu5 132.4(7) . . ?
N10 N9 Cu5 118.6(6) . . ?
C13 N10 N9 106.1(8) . . ?
C13 N10 Cu6 132.6(7) . . ?
N9 N10 Cu6 120.9(6) . . ?
C18 N11 N12 108.9(9) . . ?
C18 N11 Cu6 131.8(8) . . ?
N12 N11 Cu6 118.8(6) . . ?
C16 N12 N11 108.3(8) . . ?
C16 N12 Cu4 130.1(7) . . ?
N11 N12 Cu4 121.1(6) . . ?
C21 N13 N14 108.5(7) . . ?
C21 N13 Cu1 131.5(7) . . ?
N14 N13 Cu1 117.6(6) . . ?
C19 N14 N13 107.2(7) . . ?
C19 N14 Cu7 128.8(6) . . ?
N13 N14 Cu7 124.0(6) . . ?
N16 N15 C24 108.6(7) . . ?
N16 N15 Cu7 121.3(6) . . ?
C24 N15 Cu7 128.8(6) . . ?
C22 N16 N15 108.0(7) . . ?
C22 N16 Cu8 131.8(6) . . ?
N15 N16 Cu8 119.4(5) . . ?
C27 N17 N18 106.8(7) . . ?
C27 N17 Cu8 132.4(6) . . ?
N18 N17 Cu8 120.1(6) . . ?
C25 N18 N17 107.3(7) . . ?
C25 N18 Cu9 130.4(6) . . ?
N17 N18 Cu9 121.0(6) . . ?
C30 N19 N20 107.4(7) . . ?
C30 N19 Cu9 128.2(6) . . ?
N20 N19 Cu9 124.4(6) . . ?
C28 N20 N19 108.8(7) . . ?
C28 N20 Cu4 131.3(7) . . ?
N19 N20 Cu4 118.1(6) . . ?
C33 N21 N22 107.6(8) . . ?
C33 N21 Cu2 133.0(7) . . ?
N22 N21 Cu2 116.3(5) . . ?
C31 N22 N21 106.8(7) . . ?
C31 N22 Cu12 130.3(6) . . ?
N21 N22 Cu12 122.9(6) . . ?
C36 N23 N24 107.6(7) . . ?
C36 N23 Cu12 130.7(6) . . ?
N24 N23 Cu12 120.5(6) . . ?
C34 N24 N23 107.8(7) . . ?
C34 N24 Cu11 132.0(6) . . ?
N23 N24 Cu11 119.7(6) . . ?
C39 N25 N26 108.0(8) . . ?
C39 N25 Cu11 131.5(7) . . ?
N26 N25 Cu11 118.9(6) . . ?
C37 N26 N25 107.7(9) . . ?
C37 N26 Cu10 130.9(7) . . ?
N25 N26 Cu10 120.6(6) . . ?
C42 N27 N28 107.1(8) . . ?
C42 N27 Cu10 129.3(7) . . ?
N28 N27 Cu10 123.6(6) . . ?
C40 N28 N27 108.0(8) . . ?
C40 N28 Cu5 132.3(7) . . ?
N27 N28 Cu5 118.3(6) . . ?
C45 N29 N30 108.1(7) . . ?
C45 N29 Cu3 132.6(6) . . ?
N30 N29 Cu3 116.3(5) . . ?
C43 N30 N29 107.1(8) . . ?
C43 N30 Cu15 129.7(7) . . ?
N29 N30 Cu15 123.1(6) . . ?
C48 N31 N32 109.1(8) . . ?
C48 N31 Cu15 130.1(7) . . ?
N32 N31 Cu15 119.6(6) . . ?
C46 N32 N31 106.5(8) . . ?
C46 N32 Cu14 133.5(7) . . ?
N31 N32 Cu14 119.4(6) . . ?
C51 N33 N34 107.2(7) . . ?
C51 N33 Cu14 131.8(6) . . ?
N34 N33 Cu14 120.5(6) . . ?
C49 N34 N33 108.5(7) . . ?
C49 N34 Cu13 130.7(6) . . ?
N33 N34 Cu13 120.0(6) . . ?
N36 N35 C54 107.5(8) . . ?
N36 N35 Cu13 124.2(6) . . ?
C54 N35 Cu13 128.2(7) . . ?
C52 N36 N35 108.3(8) . . ?
C52 N36 Cu6 132.3(7) . . ?
N35 N36 Cu6 117.2(6) . . ?
C67 N37 C63 110.6(9) . . ?
C67 N37 C59 106.9(9) . . ?
C63 N37 C59 108.4(9) . . ?
C75 N38 C83 105.6(7) . . ?
C75 N38 C71 111.9(8) . . ?
C83 N38 C71 110.9(7) . . ?
C75 N38 C79 111.2(8) . . ?
C83 N38 C79 112.3(8) . . ?
C71 N38 C79 105.1(8) . . ?
O17 N39 O18 123.8(14) . . ?
O17 N39 C87 118.0(13) . . ?
O18 N39 C87 118.3(15) . . ?
N2 C1 C2 110.5(9) . . ?
C1 C2 C3 104.0(8) . . ?
N1 C3 C2 110.2(9) . . ?
N4 C4 C5 110.9(8) . . ?
C4 C5 C6 103.4(8) . . ?
N3 C6 C5 109.7(8) . . ?
N6 C7 C8 110.6(9) . . ?
C9 C8 C7 103.8(9) . . ?
N5 C9 C8 111.2(9) . . ?
N8 C10 C11 109.6(9) . . ?
C12 C11 C10 103.6(10) . . ?
N7 C12 C11 110.6(10) . . ?
N10 C13 C14 110.8(9) . . ?
C13 C14 C15 104.4(9) . . ?
N9 C15 C14 109.8(9) . . ?
N12 C16 C17 108.8(10) . . ?
C18 C17 C16 105.1(10) . . ?
N11 C18 C17 108.8(10) . . ?
N14 C19 C20 109.6(9) . . ?
C21 C20 C19 105.5(9) . . ?
N13 C21 C20 109.1(9) . . ?
N16 C22 C23 109.7(8) . . ?
C24 C23 C22 104.9(8) . . ?
N15 C24 C23 108.9(8) . . ?
N18 C25 C26 111.1(8) . . ?
C27 C26 C25 104.0(8) . . ?
N17 C27 C26 110.9(8) . . ?
N20 C28 C29 109.0(9) . . ?
C30 C29 C28 104.2(8) . . ?
N19 C30 C29 110.6(8) . . ?
N22 C31 C32 111.0(8) . . ?
C31 C32 C33 104.0(8) . . ?
N21 C33 C32 110.6(9) . . ?
N24 C34 C35 110.0(9) . . ?
C36 C35 C34 104.4(8) . . ?
N23 C36 C35 110.2(8) . . ?
N26 C37 C38 110.2(10) . . ?
C37 C38 C39 104.2(11) . . ?
N25 C39 C38 109.9(10) . . ?
N28 C40 C41 109.4(9) . . ?
C40 C41 C42 106.0(10) . . ?
N27 C42 C41 109.5(10) . . ?
N30 C43 C44 110.5(9) . . ?
C45 C44 C43 104.0(8) . . ?
N29 C45 C44 110.2(8) . . ?
N32 C46 C47 110.5(9) . . ?
C46 C47 C48 105.3(9) . . ?
N31 C48 C47 108.6(9) . . ?
N34 C49 C50 109.5(8) . . ?
C51 C50 C49 104.5(8) . . ?
N33 C51 C50 110.2(8) . . ?
N36 C52 C53 109.8(9) . . ?
C54 C53 C52 104.9(9) . . ?
N35 C54 C53 109.5(9) . . ?
C55A C56A C57A 119.6(16) . . ?
C56A C57A C58A 109.4(17) . . ?
C55B C56B C57B 111(3) . . ?
C58B C57B C56B 105(3) . . ?
C60 C59 N37 115.6(9) . . ?
C59 C60 C61 112.5(10) . . ?
C62 C61 C60 112.2(11) . . ?
C64 C63 N37 114.8(10) . . ?
C63 C64 C65 112.4(15) . . ?
C66 C65 C64 112.1(18) . . ?
C68 C67 N37 117.9(9) . . ?
C67 C68 C69 110.5(9) . . ?
C68 C69 C70 113.0(9) . . ?
N38 C71 C72 113.5(8) . . ?
C73 C72 C71 112.7(10) . . ?
C72 C73 C74 111.5(11) . . ?
C76 C75 N38 116.3(8) . . ?
C75 C76 C77 110.7(9) . . ?
C78 C77 C76 114.7(10) . . ?
C80 C79 N38 118.0(10) . . ?
C81 C80 C79 120.0(11) . . ?
C80 C81 C82 113.8(13) . . ?
C84 C83 N38 116.1(8) . . ?
C83 C84 C85 110.7(9) . . ?
C84 C85 C86 113.0(10) . . ?
C92 C87 C88 122.6(11) . . ?
C92 C87 N39 117.6(11) . . ?
C88 C87 N39 119.7(12) . . ?
C89 C88 C87 118.1(12) . . ?
C88 C89 C90 121.5(13) . . ?
C89 C90 C91 119.3(13) . . ?
C92 C91 C90 120.7(13) . . ?
C87 C92 C91 117.6(12) . . ?
O401 N400 O400 127(2) . . ?
O401 N400 C400 116.7(18) . . ?
O400 N400 C400 116.6(18) . . ?
C401 C400 C405 120.0 . . ?
C401 C400 N400 120.3(10) . . ?
C405 C400 N400 119.7(10) . . ?
C402 C401 C400 120.0 . . ?
C401 C402 C403 120.0 . . ?
C404 C403 C402 120.0 . . ?
C403 C404 C405 120.0 . . ?
C404 C405 C400 120.0 . . ?
C501 C500 C505 120.0 . . ?
C501 C500 Br50 121.5(18) . . ?
C505 C500 Br50 118.5(18) . . ?
C502 C501 C500 120.0 . . ?
C501 C502 C503 120.0 . . ?
C502 C503 C504 120.0 . . ?
C505 C504 C503 120.0 . . ?
C504 C505 C500 120.0 . . ?
C201 C200 C205 120.0 . . ?
C201 C200 Br20 121.7(19) . . ?
C205 C200 Br20 117.8(19) . . ?
C200 C201 C202 120.0 . . ?
C203 C202 C201 120.0 . . ?
C204 C203 C202 120.0 . . ?
C205 C204 C203 120.0 . . ?
C204 C205 C200 120.0 . . ?
C301 C300 C305 120.0 . . ?
C301 C300 Br30 115.2(8) . . ?
C305 C300 Br30 124.6(8) . . ?
C300 C301 C302 120.0 . . ?
C303 C302 C301 120.0 . . ?
C302 C303 C304 120.0 . . ?
C305 C304 C303 120.0 . . ?
C304 C305 C300 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3O O12 0.83(2) 1.88(5) 2.653(8) 153(10) .
O4 H4O O16 0.83(2) 1.99(7) 2.654(8) 136(9) .
O5 H5O O12 0.83(2) 1.84(4) 2.649(9) 162(11) .
O6 H6O O16 0.84(2) 1.94(5) 2.713(8) 151(10) .
O7 H7O O12 0.83(2) 1.89(5) 2.679(8) 157(11) .
O8 H8O O16 0.83(2) 1.90(4) 2.685(8) 157(10) .
C15 H15 Br50 0.93 3.08 3.905(13) 148.5 3_676
C32 H32 O17 0.93 2.62 3.360(13) 136.8 .
C33 H33 Br50 0.93 3.07 3.863(13) 144.8 4_575
C79 H79A O4 0.97 2.46 3.378(14) 157.7 4_576
C79 H79B O5 0.97 2.62 3.511(13) 152.2 4_576

_refine_diff_density_max         4.266
_refine_diff_density_min         -2.340
_refine_diff_density_rms         0.171

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: nitrobenzene, bromobenzene, hexanes'
_chemical_properties_physical    Efflorescent
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1058408'
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2015-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C110 H154 As2 Br2 Cu15 N40 O20'
_chemical_formula_weight         3619.48

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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.3262(4)
_cell_length_b                   25.3190(5)
_cell_length_c                   31.9199(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.2560(10)
_cell_angle_gamma                90
_cell_volume                     13683.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7001
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      21.63

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_F_000             7300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.418
_shelx_estimated_absorpt_T_min   0.357
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4957
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            107747
_diffrn_reflns_av_unetI/netI     0.0967
_diffrn_reflns_av_R_equivalents  0.1778
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.306
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             12193
_reflns_number_gt                6231
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0943P)²+308.3027P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12193
_refine_ls_number_parameters     817
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1708
_refine_ls_R_factor_gt           0.0815
_refine_ls_wR_factor_ref         0.2477
_refine_ls_wR_factor_gt          0.1893
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1A As 0.90787(18) 0.30287(16) 0.15120(14) 0.0208(7) Uani 0.5 1 d . . P A -1
O1A O 0.9642(9) 0.3018(5) 0.2011(4) 0.024(4) Uiso 0.5 1 d . . P A -1
O2A O 0.9626(9) 0.2987(5) 0.1139(4) 0.022(4) Uiso 0.5 1 d . . P A -1
O3A O 0.8459(10) 0.2510(6) 0.1416(5) 0.027(4) Uiso 0.5 1 d . . P A -1
O4A O 0.8521(9) 0.3596(5) 0.1406(4) 0.022(3) Uiso 0.5 1 d . . P A -1
O5A O 0.7981(9) 0.3063(5) 0.0524(4) 0.022(4) Uiso 0.5 1 d . . P A -1
Cu1A Cu 0.9040(4) 0.2899(4) 0.0425(3) 0.0270(13) Uani 0.5 1 d . . P A -1
Cu2A Cu 0.7500(4) 0.2486(3) 0.0819(3) 0.0300(14) Uani 0.5 1 d . . P A -1
Cu3A Cu 0.7851(2) 0.37846(15) 0.07490(13) 0.0298(9) Uani 0.5 1 d . . P A -1
Cu4A Cu 1.0642(2) 0.33398(14) 0.11712(12) 0.0261(8) Uani 0.5 1 d . . P A -1
Cu5A Cu 1.18253(18) 0.37800(11) 0.20795(9) 0.0286(7) Uani 0.5 1 d . . P A -1
Cu6A Cu 0.8660(4) 0.1792(4) 0.1637(3) 0.0261(14) Uani 0.5 1 d . . P A -1
Cu8A Cu 0.81141(17) 0.40150(10) 0.18251(8) 0.0269(6) Uani 0.5 1 d . . P A -1
O6A O 1.0918(8) 0.3406(5) 0.1780(4) 0.022(3) Uiso 0.5 1 d . . P A -1
O7A O 1.1670(10) 0.3613(6) 0.2632(5) 0.037(4) Uiso 0.5 1 d . . P A -1
O8A O 0.9504(9) 0.1972(5) 0.2104(4) 0.025(4) Uiso 0.5 1 d . . P A -1
C13A C 1.2156(14) 0.4571(9) 0.1431(7) 0.037(5) Uiso 0.5 1 d . . P A -1
C14A C 1.1904(15) 0.4685(9) 0.0992(7) 0.036(5) Uiso 0.5 1 d . . P A -1
C15A C 1.1403(13) 0.4264(8) 0.0835(6) 0.028(5) Uiso 0.5 1 d . . P A -1
N1A N 0.8671(13) 0.2165(8) 0.0330(7) 0.025(7) Uiso 0.5 1 d . . P A -1
N2A N 0.8058(15) 0.1971(8) 0.0494(7) 0.020(6) Uiso 0.5 1 d . . P A -1
N3A N 0.6707(11) 0.2989(7) 0.0921(5) 0.025(4) Uiso 0.5 1 d . . P A -1
N4A N 0.6833(11) 0.3532(7) 0.0884(5) 0.026(4) Uiso 0.5 1 d . . P A -1
N5A N 0.8604(12) 0.4010(7) 0.0399(6) 0.032(4) Uiso 0.5 1 d . . P A -1
N6A N 0.9103(12) 0.3664(7) 0.0277(6) 0.027(4) Uiso 0.5 1 d . . P A -1
N7A N 1.0126(13) 0.2785(8) 0.0337(7) 0.035(6) Uiso 0.5 1 d . . P A -1
N8A N 1.0715(13) 0.3050(7) 0.0608(6) 0.024(4) Uiso 0.5 1 d . . P A -1
N9A N 1.1365(11) 0.3912(6) 0.1155(5) 0.028(4) Uiso 0.5 1 d . . P A -1
N10A N 1.1857(10) 0.4103(6) 0.1521(5) 0.027(4) Uiso 0.5 1 d . . P A -1
N11A N 1.2917(11) 0.3962(7) 0.2352(5) 0.033(4) Uiso 0.5 1 d . . P A -1
N12A N 1.3170(11) 0.3956(7) 0.2790(6) 0.043(5) Uiso 0.5 1 d . . P A -1
N13A N 0.7071(13) 0.1889(9) 0.1075(7) 0.035(6) Uiso 0.5 1 d . . P A -1
N14A N 0.7556(12) 0.1555(7) 0.1357(6) 0.020(5) Uiso 0.5 1 d . . P A -1
N17A N 0.7647(11) 0.4483(7) 0.0959(5) 0.032(4) Uiso 0.5 1 d . . P A -1
N18A N 0.7721(9) 0.4558(6) 0.1386(5) 0.026(4) Uiso 0.5 1 d . . P A -1
C1A C 0.7958(12) 0.1468(7) 0.0419(6) 0.014(5) Uiso 0.5 1 d D . P A -1
C2A C 0.8528(13) 0.1301(8) 0.0189(7) 0.018(6) Uiso 0.5 1 d D . P A -1
C3A C 0.8980(17) 0.1753(10) 0.0129(10) 0.043(9) Uiso 0.5 1 d D . P A -1
C4A C 0.6180(16) 0.3816(10) 0.0908(7) 0.040(6) Uiso 0.5 1 d . . P A -1
C5A C 0.5612(17) 0.3468(12) 0.0979(8) 0.039(7) Uiso 0.5 1 d . . P A -1
C6A C 0.5921(17) 0.2943(10) 0.0984(8) 0.038(6) Uiso 0.5 1 d . . P A -1
C7A C 0.9554(13) 0.3873(8) 0.0029(7) 0.029(5) Uiso 0.5 1 d . . P A -1
C8A C 0.9303(15) 0.4426(8) -0.0025(7) 0.035(5) Uiso 0.5 1 d . . P A -1
C9A C 0.8690(17) 0.4474(8) 0.0220(8) 0.029(5) Uiso 0.5 1 d . . P A -1
C10A C 1.1323(15) 0.3021(10) 0.0439(8) 0.037(6) Uiso 0.5 1 d . . P A -1
C11A C 1.1209(17) 0.2733(11) 0.0047(9) 0.052(8) Uiso 0.5 1 d . . P A -1
C12A C 1.0425(19) 0.2610(11) 0.0023(9) 0.042(8) Uiso 0.5 1 d . . P A -1
C16A C 1.3939(14) 0.3977(9) 0.2880(7) 0.046(6) Uiso 0.5 1 d . . P A -1
C17A C 1.4254(17) 0.3974(11) 0.2527(9) 0.064(7) Uiso 0.5 1 d . . P A -1
C18A C 1.3545(15) 0.3981(10) 0.2185(8) 0.052(6) Uiso 0.5 1 d . . P A -1
C19A C 0.7186(17) 0.1048(18) 0.1401(13) 0.058(14) Uiso 0.5 1 d D . P A -1
C20A C 0.6395(14) 0.1133(10) 0.1177(8) 0.032(7) Uiso 0.5 1 d D . P A -1
C21A C 0.635(2) 0.1625(10) 0.0975(9) 0.038(7) Uiso 0.5 1 d D . P A -1
C25A C 0.7475(12) 0.5059(8) 0.1446(6) 0.031(5) Uiso 0.5 1 d . . P A -1
C26A C 0.7220(14) 0.5292(9) 0.1057(7) 0.046(6) Uiso 0.5 1 d . . P A -1
C27A C 0.7305(13) 0.4923(8) 0.0758(7) 0.038(5) Uiso 0.5 1 d . . P A -1
As1B As 0.87582(18) 0.30014(16) 0.15471(14) 0.0213(7) Uani 0.5 1 d . . P A -2
O1B O 0.9327(9) 0.2992(5) 0.2045(4) 0.026(4) Uiso 0.5 1 d . . P A -2
O2B O 0.9323(10) 0.3001(6) 0.1166(5) 0.028(4) Uiso 0.5 1 d . . P A -2
O3B O 0.8181(9) 0.2465(5) 0.1458(4) 0.016(3) Uiso 0.5 1 d . . P A -2
O4B O 0.8173(9) 0.3541(5) 0.1458(4) 0.028(3) Uiso 0.5 1 d . . P A -2
O5B O 0.7686(9) 0.2996(5) 0.0557(4) 0.024(4) Uiso 0.5 1 d . . P A -2
Cu1B Cu 0.8785(4) 0.2893(4) 0.0479(3) 0.0285(13) Uani 0.5 1 d . . P A -2
Cu2B Cu 0.7259(4) 0.2401(3) 0.0850(3) 0.0278(13) Uani 0.5 1 d . . P A -2
Cu3B Cu 0.7474(2) 0.37098(14) 0.07812(12) 0.0306(9) Uani 0.5 1 d . . P A -2
Cu4B Cu 1.0275(2) 0.34228(14) 0.12068(12) 0.0287(8) Uani 0.5 1 d . . P A -2
Cu5B Cu 1.14011(18) 0.38995(11) 0.21087(9) 0.0285(7) Uani 0.5 1 d . . P A -2
Cu6B Cu 0.8422(4) 0.1761(4) 0.1688(3) 0.0246(13) Uani 0.5 1 d . . P A -2
Cu8B Cu 0.76308(19) 0.38689(11) 0.18572(8) 0.0339(7) Uani 0.5 1 d . . P A -2
O6B O 1.0498(9) 0.3527(5) 0.1813(4) 0.030(3) Uiso 0.5 1 d . . P A -2
O7B O 1.1284(9) 0.3711(5) 0.2667(4) 0.032(3) Uiso 0.5 1 d . . P A -2
O8B O 0.9219(9) 0.1955(5) 0.2175(5) 0.028(4) Uiso 0.5 1 d . . P A -2
C13B C 1.1743(16) 0.4693(10) 0.1442(8) 0.049(6) Uiso 0.5 1 d . . P A -2
C14B C 1.1510(16) 0.4784(10) 0.1010(8) 0.047(6) Uiso 0.5 1 d . . P A -2
C15B C 1.1015(16) 0.4365(10) 0.0862(8) 0.047(6) Uiso 0.5 1 d . . P A -2
N1B N 0.8504(16) 0.2126(9) 0.0389(7) 0.026(7) Uiso 0.5 1 d . . P A -2
N2B N 0.7878(14) 0.1953(9) 0.0552(7) 0.033(8) Uiso 0.5 1 d . . P A -2
N3B N 0.6362(14) 0.2877(7) 0.0927(5) 0.027(4) Uiso 0.5 1 d . . P A -2
N4B N 0.6466(12) 0.3394(7) 0.0882(5) 0.031(4) Uiso 0.5 1 d . . P A -2
N5B N 0.8272(11) 0.4002(6) 0.0482(5) 0.027(4) Uiso 0.5 1 d . . P A -2
N6B N 0.8793(12) 0.3660(7) 0.0347(6) 0.029(5) Uiso 0.5 1 d . . P A -2
N7B N 0.9885(13) 0.2847(8) 0.0384(7) 0.033(6) Uiso 0.5 1 d . . P A -2
N8B N 1.0420(12) 0.3132(8) 0.0663(6) 0.035(5) Uiso 0.5 1 d . . P A -2
N9B N 1.0966(11) 0.4027(7) 0.1191(6) 0.036(4) Uiso 0.5 1 d . . P A -2
N10B N 1.1424(11) 0.4228(6) 0.1556(5) 0.030(4) Uiso 0.5 1 d . . P A -2
N11B N 1.2462(10) 0.4152(6) 0.2396(5) 0.030(4) Uiso 0.5 1 d . . P A -2
N12B N 1.2669(9) 0.4217(6) 0.2819(4) 0.021(3) Uiso 0.5 1 d . . P A -2
N13B N 0.6867(15) 0.1782(9) 0.1107(7) 0.030(6) Uiso 0.5 1 d . . P A -2
N14B N 0.7352(15) 0.1480(10) 0.1401(8) 0.043(7) Uiso 0.5 1 d . . P A -2
N17B N 0.7189(11) 0.4389(6) 0.1004(5) 0.030(4) Uiso 0.5 1 d . . P A -2
N18B N 0.7126(11) 0.4389(7) 0.1430(6) 0.040(4) Uiso 0.5 1 d . . P A -2
C1B C 0.7745(15) 0.1401(10) 0.0465(8) 0.033(7) Uiso 0.5 1 d D . P A -2
C2B C 0.8336(14) 0.1270(9) 0.0240(8) 0.033(7) Uiso 0.5 1 d D . P A -2
C3B C 0.8793(14) 0.1717(8) 0.0182(8) 0.023(6) Uiso 0.5 1 d D . P A -2
C4B C 0.5811(18) 0.3644(12) 0.0916(8) 0.037(6) Uiso 0.5 1 d . . P A -2
C5B C 0.5243(15) 0.3257(10) 0.0971(7) 0.042(6) Uiso 0.5 1 d . . P A -2
C6B C 0.5643(16) 0.2750(11) 0.0988(8) 0.046(6) Uiso 0.5 1 d . . P A -2
C7B C 0.9230(14) 0.3958(9) 0.0096(7) 0.031(5) Uiso 0.5 1 d . . P A -2
C8B C 0.8957(17) 0.4481(9) 0.0098(9) 0.033(6) Uiso 0.5 1 d . . P A -2
C9B C 0.8354(17) 0.4518(10) 0.0333(8) 0.049(7) Uiso 0.5 1 d . . P A -2
C10B C 1.107(2) 0.3162(12) 0.0490(10) 0.053(8) Uiso 0.5 1 d . . P A -2
C11B C 1.0954(17) 0.2870(10) 0.0102(8) 0.043(7) Uiso 0.5 1 d . . P A -2
C12B C 1.0142(19) 0.2682(12) 0.0024(10) 0.050(9) Uiso 0.5 1 d . . P A -2
C16B C 1.3401(12) 0.4384(8) 0.2931(6) 0.030(5) Uiso 0.5 1 d . . P A -2
C17B C 1.3725(13) 0.4415(8) 0.2569(7) 0.039(5) Uiso 0.5 1 d . . P A -2
C18B C 1.3114(14) 0.4265(9) 0.2244(7) 0.042(6) Uiso 0.5 1 d . . P A -2
C19B C 0.7038(17) 0.1080(14) 0.1438(10) 0.034(9) Uiso 0.5 1 d D . P A -2
C20B C 0.6263(16) 0.0991(11) 0.1195(9) 0.051(9) Uiso 0.5 1 d D . P A -2
C21B C 0.6222(17) 0.1476(11) 0.0986(9) 0.042(8) Uiso 0.5 1 d D . P A -2
C25B C 0.6659(15) 0.4807(10) 0.1482(8) 0.052(6) Uiso 0.5 1 d . . P A -2
C26B C 0.6404(15) 0.5059(10) 0.1088(8) 0.052(6) Uiso 0.5 1 d . . P A -2
C27B C 0.6746(14) 0.4793(9) 0.0803(7) 0.039(5) Uiso 0.5 1 d . . P A -2
Cu7 Cu 1.0000 0.14643(7) 0.2500 0.0421(5) Uani 1 2 d S T P . .
N15 N 0.8977(6) 0.1058(3) 0.1722(3) 0.041(2) Uani 1 1 d . . . . .
N16 N 0.9589(5) 0.0935(3) 0.2059(3) 0.037(2) Uani 1 1 d . . . . .
C22 C 0.9866(7) 0.0450(4) 0.1982(3) 0.039(3) Uani 1 1 d . . . . .
C23 C 0.9429(7) 0.0257(4) 0.1598(4) 0.044(3) Uani 1 1 d . . . . .
C24 C 0.8875(7) 0.0649(4) 0.1446(3) 0.044(3) Uani 1 1 d . . . . .
N19A N 0.2501(11) 0.7986(8) 0.7032(6) 0.036(4) Uiso 0.5 1 d . . P B 3
C28A C 0.2909(13) 0.7862(9) 0.6658(7) 0.033(5) Uiso 0.5 1 d . . P B 3
C29A C 0.2955(15) 0.7274(10) 0.6563(8) 0.047(6) Uiso 0.5 1 d . . P B 3
C30A C 0.3266(14) 0.7244(10) 0.6105(7) 0.042(6) Uiso 0.5 1 d . . P B 3
C31A C 0.3442(18) 0.6667(12) 0.6033(9) 0.062(8) Uiso 0.5 1 d . . P B 3
C32A C 0.1657(18) 0.7786(9) 0.6948(7) 0.034(6) Uiso 0.5 1 d . . P B 3
C33A C 0.1116(15) 0.7884(9) 0.6504(7) 0.029(5) Uiso 0.5 1 d . . P B 3
C34A C 0.097(3) 0.8419(18) 0.6302(15) 0.100(16) Uiso 0.5 1 d . . P B 3
C35A C 0.024(3) 0.8634(17) 0.5974(14) 0.088(15) Uiso 0.5 1 d . . P B 3
C36A C 0.2594(16) 0.8593(11) 0.7087(9) 0.050(7) Uiso 0.5 1 d . . P B 3
C37A C 0.2284(15) 0.8796(10) 0.7466(8) 0.041(6) Uiso 0.5 1 d . . P B 3
C38A C 0.227(2) 0.9395(13) 0.7467(10) 0.057(9) Uiso 0.5 1 d . . P B 3
C39A C 0.3071(18) 0.9680(13) 0.7488(10) 0.064(9) Uiso 0.5 1 d . . P B 3
C40A C 0.2938(15) 0.7709(9) 0.7442(8) 0.044(6) Uiso 0.5 1 d . . P B 3
C41A C 0.3799(15) 0.7898(10) 0.7605(8) 0.051(6) Uiso 0.5 1 d . . P B 3
C42A C 0.416(2) 0.7554(13) 0.7973(11) 0.083(9) Uiso 0.5 1 d . . P B 3
C43A C 0.5029(19) 0.7733(13) 0.8175(10) 0.082(9) Uiso 0.5 1 d . . P B 3
O100 O 0.6047(17) 0.8735(12) 0.9055(10) 0.131(10) Uiso 0.5 1 d . . P C 3
O101 O 0.6388(15) 0.8691(10) 0.8437(9) 0.110(8) Uiso 0.5 1 d . . P C 3
N100 N 0.6082(18) 0.8906(14) 0.8710(11) 0.090(9) Uiso 0.5 1 d . . P C 3
C100 C 0.5649(18) 0.9430(11) 0.8555(9) 0.053(7) Uiso 0.5 1 d . . P C 3
C101 C 0.5422(18) 0.9532(12) 0.8113(9) 0.061(7) Uiso 0.5 1 d . . P C 3
C102 C 0.517(2) 1.0072(14) 0.7999(12) 0.077(9) Uiso 0.5 1 d . . P C 3
C103 C 0.504(2) 1.0415(14) 0.8318(11) 0.072(9) Uiso 0.5 1 d . . P C 3
C104 C 0.5266(19) 1.0264(13) 0.8730(10) 0.079(9) Uiso 0.5 1 d . . P C 3
C105 C 0.5601(17) 0.9784(11) 0.8868(9) 0.065(8) Uiso 0.5 1 d . . P C 3
Br2 Br 0.9301(7) 0.9788(5) 0.0483(4) 0.295(5) Uiso 0.5 1 d . . P D 3
C500 C 0.852(2) 0.9304(14) 0.0191(12) 0.18(2) Uiso 0.5 1 d G . P D 3
C501 C 0.8905(14) 0.8915(16) 0.0009(13) 0.134(19) Uiso 0.5 1 d G . P D 3
C502 C 0.848(2) 0.8520(14) -0.0239(12) 0.147(18) Uiso 0.5 1 d G . P D 3
C503 C 0.766(2) 0.8513(14) -0.0305(12) 0.325(6) Uiso 0.5 1 d G . P D 3
C504 C 0.7267(14) 0.8903(15) -0.0123(11) 0.100(11) Uiso 0.5 1 d G . P D 3
C505 C 0.770(2) 0.9298(12) 0.0125(11) 0.124(18) Uiso 0.5 1 d G . P D 3
N19B N 0.2200(15) 0.7789(8) 0.7079(7) 0.044(5) Uiso 0.5 1 d . . P E 4
C28B C 0.2645(16) 0.7627(11) 0.6717(8) 0.052(7) Uiso 0.5 1 d . . P E 4
C29B C 0.2582(14) 0.7036(9) 0.6607(7) 0.042(6) Uiso 0.5 1 d . . P E 4
C30B C 0.3090(18) 0.6974(13) 0.6233(10) 0.069(8) Uiso 0.5 1 d . . P E 4
C31B C 0.317(2) 0.6420(17) 0.6102(13) 0.104(13) Uiso 0.5 1 d . . P E 4
C32B C 0.1308(18) 0.7698(11) 0.6951(9) 0.051(8) Uiso 0.5 1 d . . P E 4
C33B C 0.086(3) 0.797(2) 0.6530(18) 0.13(2) Uiso 0.5 1 d . . P E 4
C34B C 0.0810(17) 0.8485(11) 0.6427(9) 0.045(7) Uiso 0.5 1 d . . P E 4
C35B C 0.0180(17) 0.8458(12) 0.6016(9) 0.041(7) Uiso 0.5 1 d . . P E 4
C36B C 0.2398(14) 0.8390(10) 0.7139(7) 0.035(6) Uiso 0.5 1 d . . P E 4
C37B C 0.2012(15) 0.8637(9) 0.7491(7) 0.035(6) Uiso 0.5 1 d . . P E 4
C38B C 0.2063(18) 0.9246(13) 0.7458(9) 0.048(8) Uiso 0.5 1 d . . P E 4
C39B C 0.2935(17) 0.9459(11) 0.7551(8) 0.044(6) Uiso 0.5 1 d . . P E 4
C40B C 0.2467(15) 0.7481(10) 0.7481(8) 0.048(6) Uiso 0.5 1 d . . P E 4
C41B C 0.339(2) 0.7516(15) 0.7672(12) 0.094(11) Uiso 0.5 1 d . . P E 4
C42B C 0.3700(19) 0.7028(13) 0.7871(10) 0.078(9) Uiso 0.5 1 d . . P E 4
C43B C 0.4619(17) 0.7059(11) 0.8010(9) 0.065(8) Uiso 0.5 1 d . . P E 4
O200 O 0.5215(13) 0.8310(9) 0.8319(7) 0.087(6) Uiso 0.5 1 d . . P F 4
O201 O 0.4491(15) 0.8719(10) 0.7763(8) 0.106(8) Uiso 0.5 1 d . . P F 4
N200 N 0.4987(16) 0.8695(11) 0.8107(9) 0.083(8) Uiso 0.5 1 d . . P F 4
C200 C 0.5324(15) 0.9243(10) 0.8288(8) 0.046(6) Uiso 0.5 1 d . . P F 4
C201 C 0.5977(19) 0.9218(15) 0.8590(10) 0.060(8) Uiso 0.5 1 d . . P F 4
C202 C 0.635(2) 0.9701(15) 0.8723(12) 0.094(11) Uiso 0.5 1 d . . P F 4
C203 C 0.5981(19) 1.0184(12) 0.8559(10) 0.073(8) Uiso 0.5 1 d . . P F 4
C204 C 0.529(2) 1.0188(15) 0.8270(12) 0.075(10) Uiso 0.5 1 d . . P F 4
C205 C 0.494(2) 0.9697(15) 0.8084(11) 0.083(10) Uiso 0.5 1 d . . P F 4
Br1 Br 0.7623(8) 0.8553(6) -0.0421(5) 0.325(6) Uiso 0.5 1 d . . P G 4
C400 C 0.8167(14) 0.9024(9) -0.0080(8) 0.080(9) Uiso 0.5 1 d DG . P G 4
C401 C 0.7947(12) 0.9368(11) 0.0213(9) 0.093(13) Uiso 0.5 1 d DG . P G 4
C402 C 0.8502(18) 0.9706(10) 0.0454(8) 0.080(9) Uiso 0.5 1 d DG . P G 4
C403 C 0.9278(16) 0.9699(12) 0.0401(10) 0.295(5) Uiso 0.5 1 d DG . P G 4
C404 C 0.9499(12) 0.9355(13) 0.0108(10) 0.114(13) Uiso 0.5 1 d DG . P G 4
C405 C 0.8943(16) 0.9018(10) -0.0133(8) 0.098(13) Uiso 0.5 1 d DG . P G 4


_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
As1A O2A 1.676(15) . ?
As1A O3A 1.684(16) . ?
As1A O1A 1.684(14) . ?
As1A O4A 1.723(13) . ?
O2A Cu4A 1.957(16) . ?
O2A Cu1A 2.299(16) . ?
O3A Cu6A 1.955(17) . ?
O3A Cu2A 2.245(18) . ?
O4A Cu8A 1.953(13) . ?
O4A Cu3A 2.223(13) . ?
O5A Cu1A 1.971(16) . ?
O5A Cu3A 1.993(14) . ?
O5A Cu2A 2.014(16) . ?
Cu1A N1A 1.97(2) . ?
Cu1A N7A 1.98(3) . ?
Cu1A N6A 2.00(2) . ?
Cu2A N13A 1.94(2) . ?
Cu2A N3A 1.951(19) . ?
Cu2A N2A 2.03(2) . ?
Cu3A N17A 1.951(17) . ?
Cu3A N5A 1.97(2) . ?
Cu3A N4A 2.01(2) . ?
Cu4A O6A 1.907(12) . ?
Cu4A N9A 1.923(17) . ?
Cu4A N8A 1.97(2) . ?
Cu5A O7A 1.887(15) . ?
Cu5A O6A 1.909(13) . ?
Cu5A N11A 1.962(18) . ?
Cu5A N10A 1.972(16) . ?
Cu6A O8A 1.908(17) . ?
Cu6A N15 1.939(13) . ?
Cu6A N14A 2.02(2) . ?
Cu8A N18A 1.979(15) . ?
O8A Cu7 1.879(13) . ?
C13A N10A 1.35(3) . ?
C13A C14A 1.41(3) . ?
C14A C15A 1.40(3) . ?
C15A N9A 1.37(2) . ?
N1A N2A 1.37(3) . ?
N1A C3A 1.39(4) . ?
N2A C1A 1.30(3) . ?
N3A N4A 1.40(2) . ?
N3A C6A 1.42(3) . ?
N4A C4A 1.36(3) . ?
N5A C9A 1.33(3) . ?
N5A N6A 1.34(3) . ?
N6A C7A 1.34(3) . ?
N7A C12A 1.30(4) . ?
N7A N8A 1.36(3) . ?
N8A C10A 1.28(3) . ?
N9A N10A 1.38(2) . ?
N11A C18A 1.31(3) . ?
N11A N12A 1.38(2) . ?
N12A C16A 1.30(3) . ?
N13A N14A 1.38(3) . ?
N13A C21A 1.39(4) . ?
N14A C19A 1.45(5) . ?
N17A N18A 1.35(2) . ?
N17A C27A 1.36(3) . ?
N18A C25A 1.36(2) . ?
C1A C2A 1.415(17) . ?
C2A C3A 1.423(18) . ?
C4A C5A 1.38(4) . ?
C5A C6A 1.43(4) . ?
C7A C8A 1.46(3) . ?
C8A C9A 1.45(4) . ?
C10A C11A 1.43(4) . ?
C11A C12A 1.38(4) . ?
C16A C17A 1.35(3) . ?
C17A C18A 1.46(4) . ?
C19A C20A 1.421(19) . ?
C20A C21A 1.400(18) . ?
C25A C26A 1.36(3) . ?
C26A C27A 1.37(3) . ?
As1B O3B 1.675(14) . ?
As1B O1B 1.684(14) . ?
As1B O4B 1.688(14) . ?
As1B O2B 1.716(17) . ?
O2B Cu4B 1.944(17) . ?
O2B Cu1B 2.211(18) . ?
O3B Cu6B 1.939(16) . ?
O3B Cu2B 2.242(16) . ?
O4B Cu8B 1.924(15) . ?
O4B Cu3B 2.283(14) . ?
O5B Cu1B 1.989(17) . ?
O5B Cu2B 1.998(16) . ?
O5B Cu3B 2.005(14) . ?
Cu1B N6B 1.99(2) . ?
Cu1B N7B 1.99(2) . ?
Cu1B N1B 2.01(3) . ?
Cu2B N2B 1.94(3) . ?
Cu2B N13B 1.96(2) . ?
Cu2B N3B 2.02(2) . ?
Cu3B N17B 1.962(16) . ?
Cu3B N5B 1.98(2) . ?
Cu3B N4B 2.01(2) . ?
Cu4B O6B 1.910(13) . ?
Cu4B N9B 1.950(18) . ?
Cu4B N8B 1.95(2) . ?
Cu5B O7B 1.896(14) . ?
Cu5B O6B 1.898(14) . ?
Cu5B N10B 1.958(16) . ?
Cu5B N11B 1.978(17) . ?
Cu6B O8B 1.912(17) . ?
Cu6B N14B 2.01(3) . ?
Cu6B N15 2.015(13) . ?
Cu8B N18B 1.962(18) . ?
O8B Cu7 1.964(14) . ?
C13B C14B 1.37(3) . ?
C13B N10B 1.38(3) . ?
C14B C15B 1.38(3) . ?
C15B N9B 1.37(3) . ?
N1B N2B 1.37(4) . ?
N1B C3B 1.38(3) . ?
N2B C1B 1.43(3) . ?
N3B N4B 1.33(3) . ?
N3B C6B 1.34(3) . ?
N4B C4B 1.32(3) . ?
N5B N6B 1.38(3) . ?
N5B C9B 1.41(3) . ?
N6B C7B 1.43(3) . ?
N7B N8B 1.35(3) . ?
N7B C12B 1.38(4) . ?
N8B C10B 1.36(4) . ?
N9B N10B 1.36(2) . ?
N11B N12B 1.33(2) . ?
N11B C18B 1.35(3) . ?
N12B C16B 1.31(2) . ?
N13B C21B 1.35(4) . ?
N13B N14B 1.36(3) . ?
N14B C19B 1.17(4) . ?
N17B C27B 1.36(3) . ?
N17B N18B 1.39(2) . ?
N18B C25B 1.36(3) . ?
C1B C2B 1.410(18) . ?
C2B C3B 1.417(18) . ?
C4B C5B 1.43(4) . ?
C5B C6B 1.45(3) . ?
C7B C8B 1.41(3) . ?
C8B C9B 1.41(4) . ?
C10B C11B 1.42(4) . ?
C11B C12B 1.46(4) . ?
C16B C17B 1.39(3) . ?
C17B C18B 1.37(3) . ?
C19B C20B 1.418(18) . ?
C20B C21B 1.393(19) . ?
C25B C26B 1.40(3) . ?
C26B C27B 1.36(3) . ?
Cu7 N16 1.965(8) 2_755 ?
Cu7 N16 1.965(8) . ?
N15 C24 1.346(13) . ?
N15 N16 1.376(11) . ?
N16 C22 1.361(13) . ?
C22 C23 1.386(15) . ?
C23 C24 1.393(15) . ?
N19A C32A 1.52(4) . ?
N19A C40A 1.54(3) . ?
N19A C28A 1.54(3) . ?
N19A C36A 1.55(3) . ?
C28A C29A 1.52(3) . ?
C29A C30A 1.66(3) . ?
C30A C31A 1.52(4) . ?
C32A C33A 1.54(3) . ?
C33A C34A 1.50(5) . ?
C34A C35A 1.56(6) . ?
C36A C37A 1.51(4) . ?
C37A C38A 1.52(4) . ?
C38A C39A 1.56(5) . ?
C40A C41A 1.55(4) . ?
C41A C42A 1.49(4) . ?
C42A C43A 1.57(4) . ?
O100 N100 1.19(4) . ?
O101 N100 1.24(3) . ?
N100 C100 1.55(4) . ?
C100 C105 1.36(4) . ?
C100 C101 1.41(4) . ?
C101 C102 1.46(5) . ?
C102 C103 1.39(5) . ?
C103 C104 1.34(4) . ?
C104 C105 1.38(4) . ?
Br2 C500 1.92(3) . ?
C500 C501 1.3900 . ?
C500 C505 1.3900 . ?
C501 C502 1.3900 . ?
C502 C503 1.3900 . ?
C503 C504 1.3900 . ?
C504 C505 1.3900 . ?
N19B C40B 1.49(3) . ?
N19B C32B 1.53(4) . ?
N19B C36B 1.56(3) . ?
N19B C28B 1.57(3) . ?
C28B C29B 1.54(4) . ?
C29B C30B 1.63(4) . ?
C30B C31B 1.48(5) . ?
C32B C33B 1.56(6) . ?
C33B C34B 1.35(6) . ?
C34B C35B 1.52(4) . ?
C36B C37B 1.56(3) . ?
C37B C38B 1.55(4) . ?
C38B C39B 1.57(4) . ?
C40B C41B 1.58(5) . ?
C41B C42B 1.44(5) . ?
C42B C43B 1.56(4) . ?
O200 N200 1.20(3) . ?
O201 N200 1.24(3) . ?
N200 C200 1.57(3) . ?
C200 C201 1.32(4) . ?
C200 C205 1.41(4) . ?
C201 C202 1.41(5) . ?
C202 C203 1.43(4) . ?
C203 C204 1.35(4) . ?
C204 C205 1.45(5) . ?
Br1 C400 1.75(2) . ?
C400 C401 1.3900 . ?
C400 C405 1.3900 . ?
C401 C402 1.3900 . ?
C402 C403 1.3900 . ?
C403 C404 1.3900 . ?
C404 C405 1.3900 . ?

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
O2A As1A O3A 104.9(7) . . ?
O2A As1A O1A 111.8(7) . . ?
O3A As1A O1A 112.3(7) . . ?
O2A As1A O4A 106.9(7) . . ?
O3A As1A O4A 107.8(7) . . ?
O1A As1A O4A 112.7(7) . . ?
As1A O2A Cu4A 124.9(8) . . ?
As1A O2A Cu1A 120.9(8) . . ?
Cu4A O2A Cu1A 107.4(7) . . ?
As1A O3A Cu6A 127.0(9) . . ?
As1A O3A Cu2A 120.3(8) . . ?
Cu6A O3A Cu2A 108.9(8) . . ?
As1A O4A Cu8A 126.0(7) . . ?
As1A O4A Cu3A 121.5(7) . . ?
Cu8A O4A Cu3A 109.7(6) . . ?
Cu1A O5A Cu3A 115.5(8) . . ?
Cu1A O5A Cu2A 114.5(7) . . ?
Cu3A O5A Cu2A 114.0(7) . . ?
N1A Cu1A O5A 86.6(8) . . ?
N1A Cu1A N7A 97.3(10) . . ?
O5A Cu1A N7A 176.1(9) . . ?
N1A Cu1A N6A 155.4(10) . . ?
O5A Cu1A N6A 86.2(8) . . ?
N7A Cu1A N6A 90.4(9) . . ?
N1A Cu1A O2A 107.8(8) . . ?
O5A Cu1A O2A 93.0(6) . . ?
N7A Cu1A O2A 85.5(8) . . ?
N6A Cu1A O2A 96.1(7) . . ?
N13A Cu2A N3A 95.3(9) . . ?
N13A Cu2A O5A 175.3(9) . . ?
N3A Cu2A O5A 88.9(8) . . ?
N13A Cu2A N2A 88.9(10) . . ?
N3A Cu2A N2A 158.6(9) . . ?
O5A Cu2A N2A 86.4(9) . . ?
N13A Cu2A O3A 86.9(8) . . ?
N3A Cu2A O3A 105.2(8) . . ?
O5A Cu2A O3A 94.1(6) . . ?
N2A Cu2A O3A 96.0(8) . . ?
N17A Cu3A N5A 97.0(8) . . ?
N17A Cu3A O5A 176.1(7) . . ?
N5A Cu3A O5A 85.5(7) . . ?
N17A Cu3A N4A 89.1(7) . . ?
N5A Cu3A N4A 158.5(7) . . ?
O5A Cu3A N4A 87.5(7) . . ?
N17A Cu3A O4A 88.1(6) . . ?
N5A Cu3A O4A 108.7(7) . . ?
O5A Cu3A O4A 93.8(5) . . ?
N4A Cu3A O4A 92.1(6) . . ?
O6A Cu4A N9A 86.4(6) . . ?
O6A Cu4A O2A 97.0(6) . . ?
N9A Cu4A O2A 157.8(7) . . ?
O6A Cu4A N8A 155.7(7) . . ?
N9A Cu4A N8A 95.1(8) . . ?
O2A Cu4A N8A 90.7(8) . . ?
O7A Cu5A O6A 95.2(6) . . ?
O7A Cu5A N11A 87.4(7) . . ?
O6A Cu5A N11A 162.3(7) . . ?
O7A Cu5A N10A 166.9(7) . . ?
O6A Cu5A N10A 86.0(6) . . ?
N11A Cu5A N10A 95.4(7) . . ?
O8A Cu6A N15 88.4(6) . . ?
O8A Cu6A O3A 96.2(7) . . ?
N15 Cu6A O3A 164.7(7) . . ?
O8A Cu6A N14A 155.8(8) . . ?
N15 Cu6A N14A 89.5(7) . . ?
O3A Cu6A N14A 92.1(8) . . ?
O4A Cu8A N18A 90.7(6) . . ?
Cu4A O6A Cu5A 123.7(7) . . ?
Cu7 O8A Cu6A 121.8(8) . . ?
N10A C13A C14A 109.9(19) . . ?
C15A C14A C13A 103.8(19) . . ?
N9A C15A C14A 110.7(18) . . ?
N2A N1A C3A 108.2(19) . . ?
N2A N1A Cu1A 122.1(15) . . ?
C3A N1A Cu1A 129.5(18) . . ?
C1A N2A N1A 111(2) . . ?
C1A N2A Cu2A 131(2) . . ?
N1A N2A Cu2A 117.1(16) . . ?
N4A N3A C6A 105.3(17) . . ?
N4A N3A Cu2A 119.8(15) . . ?
C6A N3A Cu2A 134.4(16) . . ?
C4A N4A N3A 112(2) . . ?
C4A N4A Cu3A 128.7(16) . . ?
N3A N4A Cu3A 119.5(13) . . ?
C9A N5A N6A 108(2) . . ?
C9A N5A Cu3A 130(2) . . ?
N6A N5A Cu3A 121.2(16) . . ?
C7A N6A N5A 114.1(19) . . ?
C7A N6A Cu1A 126.2(16) . . ?
N5A N6A Cu1A 119.4(16) . . ?
C12A N7A N8A 107(2) . . ?
C12A N7A Cu1A 135(2) . . ?
N8A N7A Cu1A 116.3(18) . . ?
C10A N8A N7A 106(2) . . ?
C10A N8A Cu4A 128.4(16) . . ?
N7A N8A Cu4A 125.2(18) . . ?
C15A N9A N10A 106.6(15) . . ?
C15A N9A Cu4A 130.2(14) . . ?
N10A N9A Cu4A 122.0(12) . . ?
C13A N10A N9A 108.9(16) . . ?
C13A N10A Cu5A 130.0(14) . . ?
N9A N10A Cu5A 119.3(12) . . ?
C18A N11A N12A 107.5(18) . . ?
C18A N11A Cu5A 129.4(16) . . ?
N12A N11A Cu5A 121.2(14) . . ?
C16A N12A N11A 108.2(18) . . ?
N14A N13A C21A 104(2) . . ?
N14A N13A Cu2A 121.1(17) . . ?
C21A N13A Cu2A 133.0(17) . . ?
N13A N14A C19A 113(2) . . ?
N13A N14A Cu6A 119.5(16) . . ?
C19A N14A Cu6A 127.8(16) . . ?
N18A N17A C27A 107.4(16) . . ?
N18A N17A Cu3A 119.2(12) . . ?
C27A N17A Cu3A 132.4(14) . . ?
N17A N18A C25A 107.8(15) . . ?
N17A N18A Cu8A 124.1(12) . . ?
C25A N18A Cu8A 128.1(13) . . ?
N2A C1A C2A 108(2) . . ?
C1A C2A C3A 107.2(19) . . ?
N1A C3A C2A 105(2) . . ?
N4A C4A C5A 108(2) . . ?
C4A C5A C6A 108(2) . . ?
N3A C6A C5A 107(2) . . ?
N6A C7A C8A 104(2) . . ?
C9A C8A C7A 104.6(18) . . ?
N5A C9A C8A 109(2) . . ?
N8A C10A C11A 115(2) . . ?
C12A C11A C10A 97(2) . . ?
N7A C12A C11A 115(3) . . ?
N12A C16A C17A 113(2) . . ?
C16A C17A C18A 101(2) . . ?
N11A C18A C17A 110(2) . . ?
C20A C19A N14A 102(3) . . ?
C21A C20A C19A 109(3) . . ?
N13A C21A C20A 111(2) . . ?
C26A C25A N18A 109.0(18) . . ?
C25A C26A C27A 106(2) . . ?
N17A C27A C26A 109.3(19) . . ?
O3B As1B O1B 111.0(7) . . ?
O3B As1B O4B 108.2(7) . . ?
O1B As1B O4B 112.3(7) . . ?
O3B As1B O2B 106.8(7) . . ?
O1B As1B O2B 111.2(8) . . ?
O4B As1B O2B 107.1(7) . . ?
As1B O2B Cu4B 123.7(8) . . ?
As1B O2B Cu1B 121.3(9) . . ?
Cu4B O2B Cu1B 107.9(8) . . ?
As1B O3B Cu6B 127.5(8) . . ?
As1B O3B Cu2B 119.7(7) . . ?
Cu6B O3B Cu2B 108.5(7) . . ?
As1B O4B Cu8B 126.8(8) . . ?
As1B O4B Cu3B 119.3(7) . . ?
Cu8B O4B Cu3B 108.1(6) . . ?
Cu1B O5B Cu2B 114.8(7) . . ?
Cu1B O5B Cu3B 114.6(8) . . ?
Cu2B O5B Cu3B 113.5(8) . . ?
N6B Cu1B O5B 87.0(8) . . ?
N6B Cu1B N7B 88.6(9) . . ?
O5B Cu1B N7B 175.6(9) . . ?
N6B Cu1B N1B 158.0(10) . . ?
O5B Cu1B N1B 86.3(9) . . ?
N7B Cu1B N1B 97.6(11) . . ?
N6B Cu1B O2B 94.0(7) . . ?
O5B Cu1B O2B 94.1(7) . . ?
N7B Cu1B O2B 86.7(8) . . ?
N1B Cu1B O2B 107.5(8) . . ?
N2B Cu2B N13B 90.8(10) . . ?
N2B Cu2B O5B 85.0(8) . . ?
N13B Cu2B O5B 175.7(9) . . ?
N2B Cu2B N3B 157.7(10) . . ?
N13B Cu2B N3B 94.8(9) . . ?
O5B Cu2B N3B 88.7(8) . . ?
N2B Cu2B O3B 95.7(8) . . ?
N13B Cu2B O3B 86.7(8) . . ?
O5B Cu2B O3B 94.8(6) . . ?
N3B Cu2B O3B 106.1(7) . . ?
N17B Cu3B N5B 95.9(7) . . ?
N17B Cu3B O5B 175.8(7) . . ?
N5B Cu3B O5B 88.0(7) . . ?
N17B Cu3B N4B 89.8(8) . . ?
N5B Cu3B N4B 160.9(7) . . ?
O5B Cu3B N4B 86.0(7) . . ?
N17B Cu3B O4B 86.9(6) . . ?
N5B Cu3B O4B 104.0(6) . . ?
O5B Cu3B O4B 93.9(5) . . ?
N4B Cu3B O4B 94.5(6) . . ?
O6B Cu4B O2B 97.5(6) . . ?
O6B Cu4B N9B 85.7(7) . . ?
O2B Cu4B N9B 161.0(7) . . ?
O6B Cu4B N8B 156.6(8) . . ?
O2B Cu4B N8B 90.1(8) . . ?
N9B Cu4B N8B 94.4(8) . . ?
O7B Cu5B O6B 95.8(6) . . ?
O7B Cu5B N10B 168.5(7) . . ?
O6B Cu5B N10B 86.3(6) . . ?
O7B Cu5B N11B 85.4(7) . . ?
O6B Cu5B N11B 168.0(7) . . ?
N10B Cu5B N11B 94.9(7) . . ?
O8B Cu6B O3B 97.6(7) . . ?
O8B Cu6B N14B 153.7(9) . . ?
O3B Cu6B N14B 92.8(9) . . ?
O8B Cu6B N15 85.9(6) . . ?
O3B Cu6B N15 153.4(6) . . ?
N14B Cu6B N15 95.5(9) . . ?
O4B Cu8B N18B 92.2(7) . . ?
Cu5B O6B Cu4B 122.7(7) . . ?
Cu6B O8B Cu7 124.4(8) . . ?
C14B C13B N10B 111(2) . . ?
C13B C14B C15B 104(2) . . ?
N9B C15B C14B 111(2) . . ?
N2B N1B C3B 110(2) . . ?
N2B N1B Cu1B 116.2(16) . . ?
C3B N1B Cu1B 134(2) . . ?
N1B N2B C1B 110(2) . . ?
N1B N2B Cu2B 124.4(17) . . ?
C1B N2B Cu2B 125.5(18) . . ?
N4B N3B C6B 114(2) . . ?
N4B N3B Cu2B 116.7(18) . . ?
C6B N3B Cu2B 129.6(16) . . ?
C4B N4B N3B 109(2) . . ?
C4B N4B Cu3B 128(2) . . ?
N3B N4B Cu3B 123.3(17) . . ?
N6B N5B C9B 111(2) . . ?
N6B N5B Cu3B 118.9(14) . . ?
C9B N5B Cu3B 129.7(18) . . ?
N5B N6B C7B 107.5(18) . . ?
N5B N6B Cu1B 120.8(15) . . ?
C7B N6B Cu1B 131.6(17) . . ?
N8B N7B C12B 114(2) . . ?
N8B N7B Cu1B 114.5(17) . . ?
C12B N7B Cu1B 129(2) . . ?
N7B N8B C10B 106(2) . . ?
N7B N8B Cu4B 125.9(17) . . ?
C10B N8B Cu4B 128.1(16) . . ?
N10B N9B C15B 107.6(17) . . ?
N10B N9B Cu4B 121.3(13) . . ?
C15B N9B Cu4B 130.4(16) . . ?
N9B N10B C13B 106.6(17) . . ?
N9B N10B Cu5B 119.6(13) . . ?
C13B N10B Cu5B 133.2(15) . . ?
N12B N11B C18B 105.7(16) . . ?
N12B N11B Cu5B 122.2(13) . . ?
C18B N11B Cu5B 132.0(14) . . ?
C16B N12B N11B 110.6(16) . . ?
C21B N13B N14B 103(2) . . ?
C21B N13B Cu2B 132.9(19) . . ?
N14B N13B Cu2B 122(2) . . ?
C19B N14B N13B 109(3) . . ?
C19B N14B Cu6B 132(2) . . ?
N13B N14B Cu6B 119(2) . . ?
C27B N17B N18B 108.0(17) . . ?
C27B N17B Cu3B 130.6(14) . . ?
N18B N17B Cu3B 115.6(12) . . ?
C25B N18B N17B 107.0(17) . . ?
C25B N18B Cu8B 128.6(16) . . ?
N17B N18B Cu8B 124.4(13) . . ?
C2B C1B N2B 103(2) . . ?
C1B C2B C3B 111(2) . . ?
N1B C3B C2B 106(2) . . ?
N4B C4B C5B 108(2) . . ?
C4B C5B C6B 106(2) . . ?
N3B C6B C5B 103(2) . . ?
C8B C7B N6B 106(2) . . ?
C7B C8B C9B 111(2) . . ?
N5B C9B C8B 105(2) . . ?
N8B C10B C11B 111(3) . . ?
C10B C11B C12B 106(3) . . ?
N7B C12B C11B 103(3) . . ?
N12B C16B C17B 109.2(18) . . ?
C18B C17B C16B 103.3(19) . . ?
N11B C18B C17B 111(2) . . ?
N14B C19B C20B 119(3) . . ?
C21B C20B C19B 94(2) . . ?
N13B C21B C20B 114(2) . . ?
N18B C25B C26B 109(2) . . ?
C27B C26B C25B 106(2) . . ?
N17B C27B C26B 110(2) . . ?
O8A Cu7 N16 173.5(6) . 2_755 ?
O8B Cu7 N16 156.1(5) . 2_755 ?
O8A Cu7 N16 86.5(5) . . ?
O8B Cu7 N16 87.1(5) . . ?
N16 Cu7 N16 94.0(5) 2_755 . ?
C24 N15 N16 108.0(8) . . ?
C24 N15 Cu6A 130.7(8) . . ?
N16 N15 Cu6A 118.3(7) . . ?
C24 N15 Cu6B 130.5(8) . . ?
N16 N15 Cu6B 121.5(7) . . ?
C22 N16 N15 107.8(8) . . ?
C22 N16 Cu7 131.1(7) . . ?
N15 N16 Cu7 120.5(6) . . ?
N16 C22 C23 109.3(10) . . ?
C22 C23 C24 105.3(10) . . ?
N15 C24 C23 109.6(9) . . ?
C32A N19A C40A 106.2(19) . . ?
C32A N19A C28A 112.2(16) . . ?
C40A N19A C28A 110.0(17) . . ?
C32A N19A C36A 115.1(18) . . ?
C40A N19A C36A 109.6(18) . . ?
C28A N19A C36A 103.7(18) . . ?
C29A C28A N19A 114(2) . . ?
C28A C29A C30A 105.0(19) . . ?
C31A C30A C29A 107(2) . . ?
N19A C32A C33A 119(2) . . ?
C34A C33A C32A 124(2) . . ?
C33A C34A C35A 130(4) . . ?
C37A C36A N19A 112(2) . . ?
C36A C37A C38A 110(2) . . ?
C37A C38A C39A 117(3) . . ?
N19A C40A C41A 114(2) . . ?
C42A C41A C40A 107(2) . . ?
C41A C42A C43A 111(3) . . ?
O100 N100 O101 127(4) . . ?
O100 N100 C100 119(3) . . ?
O101 N100 C100 114(3) . . ?
C105 C100 C101 125(3) . . ?
C105 C100 N100 116(3) . . ?
C101 C100 N100 119(3) . . ?
C100 C101 C102 115(3) . . ?
C103 C102 C101 119(3) . . ?
C104 C103 C102 119(3) . . ?
C103 C104 C105 125(3) . . ?
C100 C105 C104 116(3) . . ?
C501 C500 C505 120.0 . . ?
C501 C500 Br2 107(3) . . ?
C505 C500 Br2 133(3) . . ?
C502 C501 C500 120.0 . . ?
C501 C502 C503 120.0 . . ?
C504 C503 C502 120.0 . . ?
C503 C504 C505 120.0 . . ?
C504 C505 C500 120.0 . . ?
C40B N19B C32B 105(2) . . ?
C40B N19B C36B 112.5(19) . . ?
C32B N19B C36B 111.2(19) . . ?
C40B N19B C28B 112.6(19) . . ?
C32B N19B C28B 113(2) . . ?
C36B N19B C28B 102(2) . . ?
C29B C28B N19B 114(2) . . ?
C28B C29B C30B 104(2) . . ?
C31B C30B C29B 113(3) . . ?
N19B C32B C33B 117(3) . . ?
C34B C33B C32B 129(4) . . ?
C33B C34B C35B 99(3) . . ?
C37B C36B N19B 111(2) . . ?
C38B C37B C36B 108(2) . . ?
C37B C38B C39B 113(2) . . ?
N19B C40B C41B 114(2) . . ?
C42B C41B C40B 112(3) . . ?
C41B C42B C43B 110(3) . . ?
O200 N200 O201 128(3) . . ?
O200 N200 C200 117(3) . . ?
O201 N200 C200 115(3) . . ?
C201 C200 C205 128(3) . . ?
C201 C200 N200 115(3) . . ?
C205 C200 N200 117(2) . . ?
C200 C201 C202 117(3) . . ?
C201 C202 C203 119(3) . . ?
C204 C203 C202 122(3) . . ?
C203 C204 C205 120(3) . . ?
C200 C205 C204 113(3) . . ?
C401 C400 C405 120.0 . . ?
C401 C400 Br1 131.1(17) . . ?
C405 C400 Br1 108.9(17) . . ?
C400 C401 C402 120.0 . . ?
C403 C402 C401 120.0 . . ?
C402 C403 C404 120.0 . . ?
C405 C404 C403 120.0 . . ?
C404 C405 C400 120.0 . . ?

_refine_diff_density_max         1.698
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.149

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: nitrobenzene, bromobenzene, hexanes'
_chemical_properties_physical    Efflorescent
