# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_exp_6953
_database_code_depnum_ccdc_archive 'CCDC 1577074'
_audit_update_record             
;
2018-10-15 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C115 H94 Cl3 Cu3 N10 O4 P6'
_chemical_formula_weight         2162.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   23.8897(12)
_cell_length_b                   19.2103(8)
_cell_length_c                   22.9234(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.400(5)
_cell_angle_gamma                90
_cell_volume                     10473.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    127(3)
_cell_measurement_reflns_used    5494
_cell_measurement_theta_min      4.1360
_cell_measurement_theta_max      71.1970

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             4456
_exptl_transmission_factor_min   0.8106
_exptl_transmission_factor_max   0.8313
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.740
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.37112
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      127(3)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 8.1281
_diffrn_reflns_number            36522
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.957
_diffrn_reflns_theta_max         67.245
_diffrn_reflns_theta_full        67.245
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18759
_reflns_number_gt                12130
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1042P)²+20.9530P] 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         18759
_refine_ls_number_parameters     1298
_refine_ls_number_restraints     3804
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.2000
_refine_ls_wR_factor_gt          0.1572
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_restrained_S_all      0.833
_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 0.09861(3) 0.32006(3) 0.18691(3) 0.02019(16) Uani 1 1 d . U . . .
Cu2 Cu 0.38992(3) 0.32003(4) 0.19385(3) 0.02437(18) Uani 1 1 d . U . . .
Cu3 Cu 0.24367(3) 0.57578(4) 0.17311(3) 0.02553(18) Uani 1 1 d . U . . .
P1 P 0.22970(5) 0.62801(7) 0.08422(6) 0.0273(3) Uani 1 1 d . U . . .
P2 P 0.26826(5) 0.63973(7) 0.25411(6) 0.0260(3) Uani 1 1 d . U . . .
P3 P 0.41447(5) 0.28169(7) 0.28497(6) 0.0244(3) Uani 1 1 d . U . . .
P4 P 0.42873(6) 0.29712(8) 0.11089(6) 0.0307(3) Uani 1 1 d . U . . .
P5 P 0.05327(5) 0.31438(6) 0.26669(5) 0.0208(3) Uani 1 1 d . U . . .
P6 P 0.08032(5) 0.25976(6) 0.10405(5) 0.0209(3) Uani 1 1 d . U . . .
Cl1 Cl 0.74935(7) 0.55866(8) 0.25259(7) 0.0462(4) Uani 1 1 d . U . . .
Cl2 Cl 0.24958(14) 0.55687(15) 0.54415(14) 0.1143(10) Uani 1 1 d . U . . .
Cl3 Cl 0.13701(10) 0.52329(11) 0.57375(10) 0.0769(6) Uani 1 1 d . U . . .
C1 C 0.0456(2) 0.2243(2) 0.2902(2) 0.0232(10) Uani 1 1 d . U . . .
C2 C -0.0059(2) 0.1926(3) 0.2953(2) 0.0256(10) Uani 1 1 d . U . . .
H2 H -0.0384 0.2195 0.2941 0.031 Uiso 1 1 calc R U . . .
C3 C -0.0092(2) 0.1214(3) 0.3020(2) 0.0330(12) Uani 1 1 d . U . . .
H3 H -0.0440 0.1006 0.3048 0.040 Uiso 1 1 calc R U . . .
C4 C 0.0386(3) 0.0810(3) 0.3048(2) 0.0342(12) Uani 1 1 d . U . . .
H4 H 0.0359 0.0330 0.3090 0.041 Uiso 1 1 calc R U . . .
C5 C 0.0904(2) 0.1115(3) 0.3012(2) 0.0343(12) Uani 1 1 d . U . . .
H5 H 0.1227 0.0842 0.3033 0.041 Uiso 1 1 calc R U . . .
C6 C 0.0942(2) 0.1827(3) 0.2945(2) 0.0274(10) Uani 1 1 d . U . . .
H6 H 0.1292 0.2033 0.2928 0.033 Uiso 1 1 calc R U . . .
C7 C 0.0869(2) 0.3623(3) 0.3297(2) 0.0233(10) Uani 1 1 d . U . . .
C8 C 0.0926(2) 0.3346(3) 0.3856(2) 0.0344(12) Uani 1 1 d . U . . .
H8 H 0.0767 0.2916 0.3927 0.041 Uiso 1 1 calc R U . . .
C9 C 0.1219(3) 0.3708(3) 0.4316(3) 0.0423(14) Uani 1 1 d . U . . .
H9 H 0.1259 0.3515 0.4690 0.051 Uiso 1 1 calc R U . . .
C10 C 0.1450(2) 0.4357(3) 0.4218(2) 0.0368(13) Uani 1 1 d . U . . .
H10 H 0.1648 0.4599 0.4522 0.044 Uiso 1 1 calc R U . . .
C11 C 0.1382(2) 0.4635(3) 0.3660(2) 0.0330(12) Uani 1 1 d . U . . .
H11 H 0.1527 0.5073 0.3591 0.040 Uiso 1 1 calc R U . . .
C12 C 0.1101(2) 0.4269(3) 0.3204(2) 0.0297(11) Uani 1 1 d . U . . .
H12 H 0.1068 0.4459 0.2829 0.036 Uiso 1 1 calc R U . . .
C13 C -0.0182(2) 0.3489(3) 0.2546(2) 0.0265(10) Uani 1 1 d . U . . .
C14 C -0.0382(2) 0.4015(3) 0.2893(2) 0.0283(11) Uani 1 1 d . U . . .
H14 H -0.0161 0.4172 0.3223 0.034 Uiso 1 1 calc R U . . .
C15 C -0.0910(2) 0.4300(3) 0.2747(3) 0.0361(12) Uani 1 1 d . U . . .
H15 H -0.1039 0.4657 0.2973 0.043 Uiso 1 1 calc R U . . .
C16 C -0.1243(2) 0.4055(3) 0.2266(3) 0.0401(13) Uani 1 1 d . U . . .
H16 H -0.1599 0.4244 0.2173 0.048 Uiso 1 1 calc R U . . .
C17 C -0.1053(2) 0.3532(3) 0.1924(3) 0.0439(14) Uani 1 1 d . U . . .
H17 H -0.1277 0.3369 0.1599 0.053 Uiso 1 1 calc R U . . .
C18 C -0.0524(2) 0.3252(3) 0.2067(2) 0.0333(12) Uani 1 1 d . U . . .
H18 H -0.0397 0.2898 0.1837 0.040 Uiso 1 1 calc R U . . .
C19 C 0.04112(19) 0.1781(2) 0.0970(2) 0.0230(10) Uani 1 1 d . U . . .
C20 C 0.0346(2) 0.1393(3) 0.1465(2) 0.0272(10) Uani 1 1 d . U . . .
H20 H 0.0476 0.1568 0.1831 0.033 Uiso 1 1 calc R U . . .
C21 C 0.0088(2) 0.0742(3) 0.1424(2) 0.0327(12) Uani 1 1 d . U . . .
H21 H 0.0055 0.0480 0.1760 0.039 Uiso 1 1 calc R U . . .
C22 C -0.0118(2) 0.0488(3) 0.0882(2) 0.0317(12) Uani 1 1 d . U . . .
H22 H -0.0298 0.0058 0.0855 0.038 Uiso 1 1 calc R U . . .
C23 C -0.0057(2) 0.0871(3) 0.0378(2) 0.0329(12) Uani 1 1 d . U . . .
H23 H -0.0191 0.0696 0.0013 0.039 Uiso 1 1 calc R U . . .
C24 C 0.0206(2) 0.1517(3) 0.0422(2) 0.0264(10) Uani 1 1 d . U . . .
H24 H 0.0247 0.1774 0.0085 0.032 Uiso 1 1 calc R U . . .
C25 C 0.0459(2) 0.3160(3) 0.0476(2) 0.0273(10) Uani 1 1 d . U . . .
C26 C 0.0559(2) 0.3109(3) -0.0112(2) 0.0345(12) Uani 1 1 d . U . . .
H26 H 0.0815 0.2783 -0.0226 0.041 Uiso 1 1 calc R U . . .
C27 C 0.0279(3) 0.3540(3) -0.0529(3) 0.0438(14) Uani 1 1 d . U . . .
H27 H 0.0344 0.3498 -0.0921 0.053 Uiso 1 1 calc R U . . .
C28 C -0.0092(3) 0.4023(3) -0.0364(3) 0.0466(15) Uani 1 1 d . U . . .
H28 H -0.0281 0.4308 -0.0646 0.056 Uiso 1 1 calc R U . . .
C29 C -0.0192(3) 0.4096(3) 0.0225(3) 0.0424(14) Uani 1 1 d . U . . .
H29 H -0.0445 0.4429 0.0336 0.051 Uiso 1 1 calc R U . . .
C30 C 0.0091(2) 0.3667(3) 0.0640(2) 0.0330(12) Uani 1 1 d . U . . .
H30 H 0.0033 0.3719 0.1033 0.040 Uiso 1 1 calc R U . . .
C31 C 0.1476(2) 0.2351(3) 0.0769(2) 0.0257(10) Uani 1 1 d . U . . .
C32 C 0.1689(2) 0.1685(3) 0.0857(2) 0.0303(11) Uani 1 1 d . U . . .
H32 H 0.1473 0.1345 0.1019 0.036 Uiso 1 1 calc R U . . .
C33 C 0.2222(2) 0.1521(3) 0.0704(3) 0.0393(13) Uani 1 1 d . U . . .
H33 H 0.2364 0.1072 0.0760 0.047 Uiso 1 1 calc R U . . .
C34 C 0.2539(3) 0.2032(4) 0.0467(3) 0.0444(14) Uani 1 1 d . U . . .
H34 H 0.2897 0.1926 0.0363 0.053 Uiso 1 1 calc R U . . .
C35 C 0.2333(3) 0.2692(4) 0.0385(3) 0.0433(14) Uani 1 1 d . U . . .
H35 H 0.2551 0.3031 0.0225 0.052 Uiso 1 1 calc R U . . .
C36 C 0.1805(2) 0.2859(3) 0.0536(2) 0.0335(11) Uani 1 1 d . U . . .
H36 H 0.1668 0.3310 0.0481 0.040 Uiso 1 1 calc R U . . .
C37 C 0.17418(18) 0.4362(2) 0.1799(2) 0.0199(9) Uani 1 1 d . U . . .
C38 C 0.21422(19) 0.3779(2) 0.1892(2) 0.0209(9) Uani 1 1 d . U . . .
C39 C 0.2160(2) 0.2584(2) 0.2038(2) 0.0224(10) Uani 1 1 d . U . . .
H39 H 0.1978 0.2174 0.2125 0.027 Uiso 1 1 calc R U . . .
C40 C 0.2723(2) 0.2566(2) 0.1955(2) 0.0242(10) Uani 1 1 d . U . . .
H40 H 0.2908 0.2140 0.1953 0.029 Uiso 1 1 calc R U . . .
C41 C 0.27288(19) 0.3770(2) 0.18659(19) 0.0196(9) Uani 1 1 d . U . . .
C42 C 0.31301(19) 0.4359(2) 0.1833(2) 0.0216(9) Uani 1 1 d . U . . .
C43 C 0.3545(2) 0.2838(3) 0.3298(2) 0.0295(11) Uani 1 1 d . U . . .
C44 C 0.3216(2) 0.3436(3) 0.3262(2) 0.0360(12) Uani 1 1 d . U . . .
H44 H 0.3318 0.3814 0.3041 0.043 Uiso 1 1 calc R U . . .
C45 C 0.2736(3) 0.3469(4) 0.3559(3) 0.0477(15) Uani 1 1 d . U . . .
H45 H 0.2519 0.3872 0.3538 0.057 Uiso 1 1 calc R U . . .
C46 C 0.2579(3) 0.2917(4) 0.3880(3) 0.0518(16) Uani 1 1 d . U . . .
H46 H 0.2250 0.2940 0.4065 0.062 Uiso 1 1 calc R U . . .
C47 C 0.2905(3) 0.2325(4) 0.3932(3) 0.0517(16) Uani 1 1 d . U . . .
H47 H 0.2804 0.1954 0.4160 0.062 Uiso 1 1 calc R U . . .
C48 C 0.3392(3) 0.2289(3) 0.3635(3) 0.0417(13) Uani 1 1 d . U . . .
H48 H 0.3613 0.1890 0.3666 0.050 Uiso 1 1 calc R U . . .
C49 C 0.4417(2) 0.1936(3) 0.2932(2) 0.0280(11) Uani 1 1 d . U . . .
C50 C 0.4054(2) 0.1386(3) 0.2768(2) 0.0328(12) Uani 1 1 d . U . . .
H50 H 0.3679 0.1476 0.2643 0.039 Uiso 1 1 calc R U . . .
C51 C 0.4250(2) 0.0709(3) 0.2792(2) 0.0339(12) Uani 1 1 d . U . . .
H51 H 0.4007 0.0343 0.2684 0.041 Uiso 1 1 calc R U . . .
C52 C 0.4812(2) 0.0574(3) 0.2978(3) 0.0393(13) Uani 1 1 d . U . . .
H52 H 0.4944 0.0118 0.2993 0.047 Uiso 1 1 calc R U . . .
C53 C 0.5170(2) 0.1110(3) 0.3138(3) 0.0385(13) Uani 1 1 d . U . . .
H53 H 0.5545 0.1017 0.3256 0.046 Uiso 1 1 calc R U . . .
C54 C 0.4976(2) 0.1792(3) 0.3125(3) 0.0339(12) Uani 1 1 d . U . . .
H54 H 0.5220 0.2152 0.3245 0.041 Uiso 1 1 calc R U . . .
C55 C 0.4661(2) 0.3360(3) 0.3271(2) 0.0289(11) Uani 1 1 d . U . . .
C56 C 0.4777(2) 0.3278(3) 0.3873(3) 0.0384(13) Uani 1 1 d . U . . .
H56 H 0.4594 0.2932 0.4067 0.046 Uiso 1 1 calc R U . . .
C57 C 0.5161(3) 0.3707(3) 0.4186(3) 0.0445(14) Uani 1 1 d . U . . .
H57 H 0.5236 0.3646 0.4588 0.053 Uiso 1 1 calc R U . . .
C58 C 0.5433(3) 0.4222(3) 0.3907(3) 0.0486(15) Uani 1 1 d . U . . .
H58 H 0.5691 0.4509 0.4119 0.058 Uiso 1 1 calc R U . . .
C59 C 0.5320(3) 0.4311(3) 0.3307(3) 0.0487(15) Uani 1 1 d . U . . .
H59 H 0.5502 0.4660 0.3116 0.058 Uiso 1 1 calc R U . . .
C60 C 0.4938(2) 0.3881(3) 0.2993(3) 0.0394(13) Uani 1 1 d . U . . .
H60 H 0.4866 0.3941 0.2591 0.047 Uiso 1 1 calc R U . . .
C61 C 0.4124(2) 0.2105(3) 0.0807(2) 0.0335(12) Uani 1 1 d . U . . .
C62 C 0.3985(3) 0.1579(3) 0.1186(3) 0.0483(15) Uani 1 1 d . U . . .
H62 H 0.4018 0.1665 0.1587 0.058 Uiso 1 1 calc R U . . .
C63 C 0.3800(3) 0.0931(4) 0.0986(3) 0.0582(17) Uani 1 1 d . U . . .
H63 H 0.3703 0.0592 0.1247 0.070 Uiso 1 1 calc R U . . .
C64 C 0.3762(3) 0.0796(4) 0.0389(3) 0.0527(16) Uani 1 1 d . U . . .
H64 H 0.3640 0.0363 0.0247 0.063 Uiso 1 1 calc R U . . .
C65 C 0.3906(3) 0.1309(3) 0.0005(3) 0.0443(14) Uani 1 1 d . U . . .
H65 H 0.3888 0.1215 -0.0394 0.053 Uiso 1 1 calc R U . . .
C66 C 0.4077(2) 0.1959(3) 0.0211(3) 0.0418(13) Uani 1 1 d . U . . .
H66 H 0.4161 0.2303 -0.0053 0.050 Uiso 1 1 calc R U . . .
C67 C 0.5052(2) 0.3055(4) 0.1177(2) 0.0446(14) Uani 1 1 d . U . . .
C68 C 0.5267(3) 0.3708(5) 0.1316(3) 0.0670(19) Uani 1 1 d . U . . .
H68 H 0.5023 0.4077 0.1361 0.080 Uiso 1 1 calc R U . . .
C69 C 0.5849(4) 0.3819(6) 0.1389(4) 0.086(2) Uani 1 1 d . U . . .
H69 H 0.5995 0.4260 0.1476 0.103 Uiso 1 1 calc R U . . .
C70 C 0.6196(3) 0.3265(6) 0.1328(3) 0.078(2) Uani 1 1 d . U . . .
H70 H 0.6584 0.3332 0.1374 0.093 Uiso 1 1 calc R U . . .
C71 C 0.5995(3) 0.2633(6) 0.1206(4) 0.081(2) Uani 1 1 d . U . . .
H71 H 0.6244 0.2266 0.1176 0.097 Uiso 1 1 calc R U . . .
C72 C 0.5411(3) 0.2503(5) 0.1122(3) 0.0591(17) Uani 1 1 d . U . . .
H72 H 0.5274 0.2059 0.1033 0.071 Uiso 1 1 calc R U . . .
C73 C 0.4076(2) 0.3555(3) 0.0496(2) 0.0367(12) Uani 1 1 d . U . . .
C74 C 0.3540(2) 0.3842(3) 0.0463(2) 0.0379(12) Uani 1 1 d . U . . .
H74 H 0.3306 0.3750 0.0756 0.046 Uiso 1 1 calc R U . . .
C75 C 0.3353(3) 0.4265(3) -0.0003(3) 0.0505(16) Uani 1 1 d . U . . .
H75 H 0.2997 0.4463 -0.0018 0.061 Uiso 1 1 calc R U . . .
C76 C 0.3694(3) 0.4396(4) -0.0448(3) 0.0618(19) Uani 1 1 d . U . . .
H76 H 0.3563 0.4671 -0.0766 0.074 Uiso 1 1 calc R U . . .
C77 C 0.4225(3) 0.4117(4) -0.0418(3) 0.0590(18) Uani 1 1 d . U . . .
H77 H 0.4455 0.4208 -0.0714 0.071 Uiso 1 1 calc R U . . .
C78 C 0.4420(3) 0.3703(4) 0.0049(3) 0.0494(15) Uani 1 1 d . U . . .
H78 H 0.4781 0.3520 0.0068 0.059 Uiso 1 1 calc R U . . .
C79 C 0.2146(2) 0.6558(3) 0.3044(2) 0.0304(11) Uani 1 1 d . U . . .
C80 C 0.1583(2) 0.6452(3) 0.2847(2) 0.0305(11) Uani 1 1 d . U . . .
H80 H 0.1487 0.6312 0.2462 0.037 Uiso 1 1 calc R U . . .
C81 C 0.1167(2) 0.6553(3) 0.3216(3) 0.0378(13) Uani 1 1 d . U . . .
H81 H 0.0792 0.6482 0.3080 0.045 Uiso 1 1 calc R U . . .
C82 C 0.1305(3) 0.6760(3) 0.3787(3) 0.0436(14) Uani 1 1 d . U . . .
H82 H 0.1023 0.6823 0.4036 0.052 Uiso 1 1 calc R U . . .
C83 C 0.1858(3) 0.6874(4) 0.3992(3) 0.0498(16) Uani 1 1 d . U . . .
H83 H 0.1949 0.7012 0.4378 0.060 Uiso 1 1 calc R U . . .
C84 C 0.2281(3) 0.6782(3) 0.3618(3) 0.0436(14) Uani 1 1 d . U . . .
H84 H 0.2654 0.6870 0.3753 0.052 Uiso 1 1 calc R U . . .
C85 C 0.3244(2) 0.5990(3) 0.3031(2) 0.0332(12) Uani 1 1 d . U . . .
C86 C 0.3089(3) 0.5470(3) 0.3411(3) 0.0542(16) Uani 1 1 d . U . . .
H86 H 0.2710 0.5361 0.3421 0.065 Uiso 1 1 calc R U . . .
C87 C 0.3487(3) 0.5117(4) 0.3773(3) 0.0626(18) Uani 1 1 d . U . . .
H87 H 0.3376 0.4790 0.4038 0.075 Uiso 1 1 calc R U . . .
C88 C 0.4042(3) 0.5251(4) 0.3738(3) 0.0596(18) Uani 1 1 d . U . . .
H88 H 0.4312 0.5004 0.3973 0.072 Uiso 1 1 calc R U . . .
C89 C 0.4204(3) 0.5743(4) 0.3362(3) 0.0606(18) Uani 1 1 d . U . . .
H89 H 0.4584 0.5830 0.3341 0.073 Uiso 1 1 calc R U . . .
C90 C 0.3808(2) 0.6115(3) 0.3011(3) 0.0464(14) Uani 1 1 d . U . . .
H90 H 0.3924 0.6453 0.2758 0.056 Uiso 1 1 calc R U . . .
C91 C 0.2938(2) 0.7266(3) 0.2387(2) 0.0286(11) Uani 1 1 d . U . . .
C92 C 0.2683(2) 0.7866(3) 0.2559(3) 0.0352(12) Uani 1 1 d . U . . .
H92 H 0.2389 0.7836 0.2797 0.042 Uiso 1 1 calc R U . . .
C93 C 0.2862(3) 0.8518(3) 0.2379(3) 0.0474(15) Uani 1 1 d . U . . .
H93 H 0.2688 0.8918 0.2502 0.057 Uiso 1 1 calc R U . . .
C94 C 0.3287(3) 0.8573(3) 0.2027(3) 0.0461(15) Uani 1 1 d . U . . .
H94 H 0.3405 0.9008 0.1911 0.055 Uiso 1 1 calc R U . . .
C95 C 0.3544(3) 0.7975(3) 0.1844(3) 0.0464(14) Uani 1 1 d . U . . .
H95 H 0.3838 0.8011 0.1607 0.056 Uiso 1 1 calc R U . . .
C96 C 0.3364(2) 0.7323(3) 0.2010(2) 0.0349(12) Uani 1 1 d . U . . .
H96 H 0.3527 0.6924 0.1871 0.042 Uiso 1 1 calc R U . . .
C97 C 0.2104(2) 0.5707(3) 0.0212(3) 0.0385(13) Uani 1 1 d . U . . .
C98 C 0.2342(3) 0.5785(4) -0.0323(3) 0.0530(16) Uani 1 1 d . U . . .
H98 H 0.2603 0.6134 -0.0373 0.064 Uiso 1 1 calc R U . . .
C99 C 0.2176(4) 0.5324(5) -0.0776(3) 0.073(2) Uani 1 1 d . U . . .
H99 H 0.2326 0.5372 -0.1133 0.087 Uiso 1 1 calc R U . . .
C100 C 0.1802(4) 0.4810(4) -0.0710(4) 0.075(2) Uani 1 1 d . U . . .
H100 H 0.1708 0.4500 -0.1015 0.090 Uiso 1 1 calc R U . . .
C101 C 0.1556(4) 0.4744(4) -0.0189(4) 0.069(2) Uani 1 1 d . U . . .
H101 H 0.1288 0.4400 -0.0148 0.082 Uiso 1 1 calc R U . . .
C102 C 0.1712(3) 0.5193(3) 0.0270(3) 0.0514(15) Uani 1 1 d . U . . .
H102 H 0.1551 0.5147 0.0622 0.062 Uiso 1 1 calc R U . . .
C103 C 0.1735(2) 0.6930(3) 0.0796(2) 0.0283(11) Uani 1 1 d . U . . .
C104 C 0.1367(2) 0.7031(3) 0.0296(2) 0.0339(12) Uani 1 1 d . U . . .
H104 H 0.1405 0.6769 -0.0040 0.041 Uiso 1 1 calc R U . . .
C105 C 0.0941(2) 0.7525(3) 0.0300(3) 0.0416(14) Uani 1 1 d . U . . .
H105 H 0.0697 0.7595 -0.0036 0.050 Uiso 1 1 calc R U . . .
C106 C 0.0878(2) 0.7912(3) 0.0795(3) 0.0381(13) Uani 1 1 d . U . . .
H106 H 0.0588 0.8235 0.0797 0.046 Uiso 1 1 calc R U . . .
C107 C 0.1245(2) 0.7818(3) 0.1288(3) 0.0380(13) Uani 1 1 d . U . . .
H107 H 0.1212 0.8087 0.1620 0.046 Uiso 1 1 calc R U . . .
C108 C 0.1666(2) 0.7319(3) 0.1286(3) 0.0370(12) Uani 1 1 d . U . . .
H108 H 0.1906 0.7247 0.1624 0.044 Uiso 1 1 calc R U . . .
C109 C 0.2910(2) 0.6745(3) 0.0605(2) 0.0375(12) Uani 1 1 d . U . . .
C110 C 0.2895(3) 0.7432(4) 0.0430(3) 0.0505(15) Uani 1 1 d . U . . .
H110 H 0.2563 0.7686 0.0428 0.061 Uiso 1 1 calc R U . . .
C111 C 0.3374(4) 0.7742(5) 0.0257(4) 0.071(2) Uani 1 1 d . U . . .
H111 H 0.3363 0.8204 0.0135 0.085 Uiso 1 1 calc R U . . .
C112 C 0.3867(3) 0.7372(5) 0.0262(4) 0.077(2) Uani 1 1 d . U . . .
H112 H 0.4189 0.7588 0.0153 0.093 Uiso 1 1 calc R U . . .
C113 C 0.3884(3) 0.6679(5) 0.0428(3) 0.069(2) Uani 1 1 d . U . . .
H113 H 0.4216 0.6426 0.0423 0.083 Uiso 1 1 calc R U . . .
C114 C 0.3405(3) 0.6364(4) 0.0604(3) 0.0541(16) Uani 1 1 d . U . . .
H114 H 0.3415 0.5900 0.0721 0.065 Uiso 1 1 calc R U . . .
C115 C 0.2027(4) 0.5561(4) 0.5982(4) 0.077(2) Uani 1 1 d . U . . .
H116 H 0.2185 0.5281 0.6310 0.093 Uiso 1 1 calc R U . . .
H115 H 0.1983 0.6032 0.6123 0.093 Uiso 1 1 calc R U . . .
N1 N 0.30081(16) 0.3151(2) 0.18773(17) 0.0234(8) Uani 1 1 d . U . . .
N2 N 0.18716(15) 0.3175(2) 0.19940(16) 0.0201(8) Uani 1 1 d . U . . .
N3 N 0.39490(17) 0.4803(2) 0.1846(2) 0.0300(10) Uani 1 1 d . U . . .
N4 N 0.35767(17) 0.5301(2) 0.1740(2) 0.0334(10) Uani 1 1 d . U . . .
N5 N 0.36772(16) 0.4211(2) 0.19073(18) 0.0259(9) Uani 1 1 d . U . . .
N6 N 0.30504(17) 0.5032(2) 0.1727(2) 0.0289(9) Uani 1 1 d . U . . .
N7 N 0.18111(17) 0.5051(2) 0.18046(19) 0.0269(9) Uani 1 1 d . U . . .
N8 N 0.11971(16) 0.4200(2) 0.16968(17) 0.0217(8) Uani 1 1 d . U . . .
N9 N 0.09214(16) 0.4802(2) 0.16411(18) 0.0230(8) Uani 1 1 d . U . . .
N10 N 0.12821(17) 0.5316(2) 0.1704(2) 0.0287(9) Uani 1 1 d . U . . .
O1 O 0.7127(6) 0.5758(6) 0.2941(6) 0.058(3) Uani 0.5 1 d . U P A 1
O2 O 0.7131(5) 0.5195(6) 0.2043(5) 0.062(3) Uani 0.5 1 d . U P A 1
O4 O 0.7934(5) 0.5200(6) 0.2683(7) 0.074(3) Uani 0.5 1 d . U P A 1
O1' O 0.7093(6) 0.5392(6) 0.2947(7) 0.059(3) Uani 0.5 1 d . U P A 2
O2' O 0.7538(6) 0.5087(5) 0.2121(5) 0.063(3) Uani 0.5 1 d . U P A 2
O4' O 0.8075(5) 0.5591(8) 0.2910(5) 0.074(3) Uani 0.5 1 d . U P A 2
O3 O 0.7507(3) 0.6244(3) 0.2277(3) 0.092(2) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N8 2.033(4) . ?
Cu1 N2 2.108(4) . ?
Cu1 P5 2.2142(14) . ?
Cu1 P6 2.2326(13) . ?
Cu2 N5 2.011(4) . ?
Cu2 N1 2.122(4) . ?
Cu2 P4 2.2366(15) . ?
Cu2 P3 2.2404(14) . ?
Cu3 N6 2.024(4) . ?
Cu3 N7 2.039(4) . ?
Cu3 P2 2.2577(15) . ?
Cu3 P1 2.2676(15) . ?
P1 C103 1.829(5) . ?
P1 C109 1.839(6) . ?
P1 C97 1.840(6) . ?
P2 C91 1.823(5) . ?
P2 C79 1.828(5) . ?
P2 C85 1.841(5) . ?
P3 C49 1.816(5) . ?
P3 C55 1.821(5) . ?
P3 C43 1.840(5) . ?
P4 C67 1.827(6) . ?
P4 C61 1.829(6) . ?
P4 C73 1.830(6) . ?
P5 C1 1.827(5) . ?
P5 C13 1.828(5) . ?
P5 C7 1.834(5) . ?
P6 C25 1.821(5) . ?
P6 C19 1.826(5) . ?
P6 C31 1.839(5) . ?
Cl1 O4 1.311(11) . ?
Cl1 O2' 1.347(10) . ?
Cl1 O3 1.388(5) . ?
Cl1 O1 1.392(13) . ?
Cl1 O1' 1.471(14) . ?
Cl1 O2 1.535(11) . ?
Cl1 O4' 1.573(11) . ?
Cl2 C115 1.747(9) . ?
Cl3 C115 1.734(9) . ?
C1 C2 1.388(7) . ?
C1 C6 1.405(7) . ?
C2 C3 1.379(7) . ?
C3 C4 1.377(8) . ?
C4 C5 1.380(8) . ?
C5 C6 1.380(7) . ?
C7 C8 1.382(7) . ?
C7 C12 1.385(7) . ?
C8 C9 1.394(7) . ?
C9 C10 1.390(8) . ?
C10 C11 1.380(8) . ?
C11 C12 1.381(7) . ?
C13 C18 1.383(7) . ?
C13 C14 1.398(7) . ?
C14 C15 1.388(7) . ?
C15 C16 1.380(8) . ?
C16 C17 1.378(9) . ?
C17 C18 1.383(8) . ?
C19 C20 1.379(7) . ?
C19 C24 1.400(7) . ?
C20 C21 1.393(7) . ?
C21 C22 1.380(8) . ?
C22 C23 1.389(8) . ?
C23 C24 1.390(7) . ?
C25 C30 1.387(7) . ?
C25 C26 1.395(7) . ?
C26 C27 1.388(8) . ?
C27 C28 1.361(9) . ?
C28 C29 1.401(9) . ?
C29 C30 1.386(7) . ?
C31 C32 1.385(7) . ?
C31 C36 1.392(7) . ?
C32 C33 1.389(8) . ?
C33 C34 1.384(9) . ?
C34 C35 1.367(9) . ?
C35 C36 1.378(8) . ?
C37 N7 1.333(6) . ?
C37 N8 1.337(6) . ?
C37 C38 1.476(6) . ?
C38 N2 1.358(6) . ?
C38 C41 1.409(7) . ?
C39 N2 1.327(6) . ?
C39 C40 1.378(7) . ?
C40 N1 1.334(6) . ?
C41 N1 1.362(6) . ?
C41 C42 1.490(6) . ?
C42 N6 1.326(6) . ?
C42 N5 1.333(6) . ?
C43 C48 1.376(8) . ?
C43 C44 1.390(7) . ?
C44 C45 1.389(8) . ?
C45 C46 1.364(10) . ?
C46 C47 1.376(10) . ?
C47 C48 1.404(8) . ?
C49 C54 1.395(7) . ?
C49 C50 1.397(7) . ?
C50 C51 1.382(7) . ?
C51 C52 1.396(7) . ?
C52 C53 1.366(8) . ?
C53 C54 1.389(8) . ?
C55 C60 1.387(8) . ?
C55 C56 1.391(8) . ?
C56 C57 1.383(8) . ?
C57 C58 1.375(9) . ?
C58 C59 1.387(9) . ?
C59 C60 1.382(8) . ?
C61 C66 1.391(8) . ?
C61 C62 1.393(8) . ?
C62 C63 1.384(9) . ?
C63 C64 1.387(9) . ?
C64 C65 1.385(9) . ?
C65 C66 1.383(9) . ?
C67 C72 1.378(10) . ?
C67 C68 1.380(10) . ?
C68 C69 1.401(10) . ?
C69 C70 1.364(13) . ?
C70 C71 1.327(13) . ?
C71 C72 1.412(10) . ?
C73 C74 1.390(8) . ?
C73 C78 1.401(8) . ?
C74 C75 1.382(8) . ?
C75 C76 1.387(10) . ?
C76 C77 1.373(10) . ?
C77 C78 1.379(9) . ?
C79 C80 1.394(7) . ?
C79 C84 1.395(8) . ?
C80 C81 1.379(8) . ?
C81 C82 1.378(8) . ?
C82 C83 1.377(9) . ?
C83 C84 1.396(9) . ?
C85 C90 1.372(8) . ?
C85 C86 1.400(8) . ?
C86 C87 1.378(9) . ?
C87 C88 1.361(10) . ?
C88 C89 1.359(10) . ?
C89 C90 1.383(9) . ?
C91 C92 1.380(7) . ?
C91 C96 1.398(8) . ?
C92 C93 1.398(8) . ?
C93 C94 1.361(9) . ?
C94 C95 1.385(9) . ?
C95 C96 1.390(8) . ?
C97 C102 1.374(9) . ?
C97 C98 1.409(9) . ?
C98 C99 1.394(10) . ?
C99 C100 1.349(12) . ?
C100 C101 1.384(12) . ?
C101 C102 1.386(9) . ?
C103 C108 1.371(8) . ?
C103 C104 1.393(7) . ?
C104 C105 1.391(8) . ?
C105 C106 1.378(8) . ?
C106 C107 1.375(8) . ?
C107 C108 1.389(8) . ?
C109 C110 1.381(9) . ?
C109 C114 1.391(9) . ?
C110 C111 1.381(9) . ?
C111 C112 1.374(12) . ?
C112 C113 1.385(12) . ?
C113 C114 1.388(10) . ?
N3 N4 1.314(6) . ?
N3 N5 1.324(6) . ?
N4 N6 1.357(6) . ?
N7 N10 1.362(5) . ?
N8 N9 1.332(5) . ?
N9 N10 1.309(5) . ?

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
N8 Cu1 N2 77.54(15) . . ?
N8 Cu1 P5 110.89(12) . . ?
N2 Cu1 P5 116.70(11) . . ?
N8 Cu1 P6 110.91(12) . . ?
N2 Cu1 P6 102.54(11) . . ?
P5 Cu1 P6 127.25(5) . . ?
N5 Cu2 N1 77.36(16) . . ?
N5 Cu2 P4 106.78(13) . . ?
N1 Cu2 P4 115.38(12) . . ?
N5 Cu2 P3 113.29(13) . . ?
N1 Cu2 P3 102.71(12) . . ?
P4 Cu2 P3 129.42(6) . . ?
N6 Cu3 N7 94.50(17) . . ?
N6 Cu3 P2 104.26(13) . . ?
N7 Cu3 P2 115.52(13) . . ?
N6 Cu3 P1 110.23(14) . . ?
N7 Cu3 P1 108.79(12) . . ?
P2 Cu3 P1 120.21(6) . . ?
C103 P1 C109 104.6(3) . . ?
C103 P1 C97 103.6(2) . . ?
C109 P1 C97 101.9(3) . . ?
C103 P1 Cu3 113.52(18) . . ?
C109 P1 Cu3 115.22(18) . . ?
C97 P1 Cu3 116.4(2) . . ?
C91 P2 C79 103.6(2) . . ?
C91 P2 C85 105.6(2) . . ?
C79 P2 C85 101.6(3) . . ?
C91 P2 Cu3 113.85(18) . . ?
C79 P2 Cu3 117.83(18) . . ?
C85 P2 Cu3 112.85(18) . . ?
C49 P3 C55 105.1(2) . . ?
C49 P3 C43 104.6(2) . . ?
C55 P3 C43 102.5(2) . . ?
C49 P3 Cu2 117.56(17) . . ?
C55 P3 Cu2 114.25(18) . . ?
C43 P3 Cu2 111.35(17) . . ?
C67 P4 C61 106.8(3) . . ?
C67 P4 C73 102.3(3) . . ?
C61 P4 C73 103.5(3) . . ?
C67 P4 Cu2 113.65(19) . . ?
C61 P4 Cu2 114.18(19) . . ?
C73 P4 Cu2 115.2(2) . . ?
C1 P5 C13 105.7(2) . . ?
C1 P5 C7 107.0(2) . . ?
C13 P5 C7 105.7(2) . . ?
C1 P5 Cu1 111.12(16) . . ?
C13 P5 Cu1 112.25(17) . . ?
C7 P5 Cu1 114.47(16) . . ?
C25 P6 C19 104.7(2) . . ?
C25 P6 C31 105.3(2) . . ?
C19 P6 C31 101.9(2) . . ?
C25 P6 Cu1 109.60(17) . . ?
C19 P6 Cu1 125.35(17) . . ?
C31 P6 Cu1 108.28(16) . . ?
O4 Cl1 O3 125.5(6) . . ?
O2' Cl1 O3 111.0(5) . . ?
O4 Cl1 O1 119.1(8) . . ?
O3 Cl1 O1 96.1(6) . . ?
O2' Cl1 O1' 111.8(7) . . ?
O3 Cl1 O1' 122.9(6) . . ?
O4 Cl1 O2 107.7(8) . . ?
O3 Cl1 O2 100.5(5) . . ?
O1 Cl1 O2 105.2(8) . . ?
O2' Cl1 O4' 105.4(7) . . ?
O3 Cl1 O4' 99.9(6) . . ?
O1' Cl1 O4' 103.2(8) . . ?
C2 C1 C6 118.5(5) . . ?
C2 C1 P5 123.7(4) . . ?
C6 C1 P5 117.1(4) . . ?
C3 C2 C1 120.3(5) . . ?
C4 C3 C2 120.6(5) . . ?
C3 C4 C5 120.2(5) . . ?
C4 C5 C6 119.6(5) . . ?
C5 C6 C1 120.7(5) . . ?
C8 C7 C12 118.8(5) . . ?
C8 C7 P5 122.4(4) . . ?
C12 C7 P5 118.7(4) . . ?
C7 C8 C9 120.5(5) . . ?
C10 C9 C8 120.2(5) . . ?
C11 C10 C9 118.9(5) . . ?
C10 C11 C12 120.8(5) . . ?
C11 C12 C7 120.8(5) . . ?
C18 C13 C14 118.8(5) . . ?
C18 C13 P5 118.4(4) . . ?
C14 C13 P5 122.7(4) . . ?
C15 C14 C13 119.9(5) . . ?
C16 C15 C14 120.1(5) . . ?
C17 C16 C15 120.4(5) . . ?
C16 C17 C18 119.4(6) . . ?
C17 C18 C13 121.3(5) . . ?
C20 C19 C24 119.0(4) . . ?
C20 C19 P6 119.3(4) . . ?
C24 C19 P6 121.6(4) . . ?
C19 C20 C21 120.9(5) . . ?
C22 C21 C20 119.7(5) . . ?
C21 C22 C23 120.3(5) . . ?
C22 C23 C24 119.6(5) . . ?
C23 C24 C19 120.4(5) . . ?
C30 C25 C26 118.8(5) . . ?
C30 C25 P6 118.7(4) . . ?
C26 C25 P6 122.5(4) . . ?
C27 C26 C25 120.5(6) . . ?
C28 C27 C26 120.0(6) . . ?
C27 C28 C29 120.7(6) . . ?
C30 C29 C28 119.0(6) . . ?
C29 C30 C25 120.9(6) . . ?
C32 C31 C36 119.5(5) . . ?
C32 C31 P6 120.6(4) . . ?
C36 C31 P6 119.5(4) . . ?
C31 C32 C33 120.4(5) . . ?
C34 C33 C32 119.2(6) . . ?
C35 C34 C33 120.6(6) . . ?
C34 C35 C36 120.6(6) . . ?
C35 C36 C31 119.8(5) . . ?
N7 C37 N8 110.5(4) . . ?
N7 C37 C38 132.4(4) . . ?
N8 C37 C38 117.1(4) . . ?
N2 C38 C41 119.2(4) . . ?
N2 C38 C37 111.1(4) . . ?
C41 C38 C37 129.6(4) . . ?
N2 C39 C40 121.1(4) . . ?
N1 C40 C39 121.0(4) . . ?
N1 C41 C38 119.9(4) . . ?
N1 C41 C42 110.3(4) . . ?
C38 C41 C42 129.8(4) . . ?
N6 C42 N5 110.7(4) . . ?
N6 C42 C41 131.9(4) . . ?
N5 C42 C41 117.3(4) . . ?
C48 C43 C44 119.2(5) . . ?
C48 C43 P3 124.0(4) . . ?
C44 C43 P3 116.8(4) . . ?
C45 C44 C43 119.8(6) . . ?
C46 C45 C44 120.7(6) . . ?
C45 C46 C47 120.5(6) . . ?
C46 C47 C48 119.1(6) . . ?
C43 C48 C47 120.7(6) . . ?
C54 C49 C50 119.1(5) . . ?
C54 C49 P3 122.8(4) . . ?
C50 C49 P3 118.0(4) . . ?
C51 C50 C49 120.1(5) . . ?
C50 C51 C52 120.1(5) . . ?
C53 C52 C51 120.1(5) . . ?
C52 C53 C54 120.5(5) . . ?
C53 C54 C49 120.1(5) . . ?
C60 C55 C56 118.6(5) . . ?
C60 C55 P3 119.9(4) . . ?
C56 C55 P3 121.5(4) . . ?
C57 C56 C55 120.5(6) . . ?
C58 C57 C56 120.5(6) . . ?
C57 C58 C59 119.6(6) . . ?
C60 C59 C58 120.0(6) . . ?
C59 C60 C55 120.9(6) . . ?
C66 C61 C62 117.7(6) . . ?
C66 C61 P4 123.3(5) . . ?
C62 C61 P4 118.7(4) . . ?
C63 C62 C61 122.2(6) . . ?
C62 C63 C64 119.0(7) . . ?
C65 C64 C63 119.7(6) . . ?
C66 C65 C64 120.7(6) . . ?
C65 C66 C61 120.7(6) . . ?
C72 C67 C68 120.0(6) . . ?
C72 C67 P4 123.4(6) . . ?
C68 C67 P4 116.6(5) . . ?
C67 C68 C69 120.6(8) . . ?
C70 C69 C68 118.3(9) . . ?
C71 C70 C69 121.6(8) . . ?
C70 C71 C72 121.7(9) . . ?
C67 C72 C71 117.8(8) . . ?
C74 C73 C78 118.7(5) . . ?
C74 C73 P4 118.1(4) . . ?
C78 C73 P4 123.1(5) . . ?
C75 C74 C73 120.3(6) . . ?
C74 C75 C76 120.4(7) . . ?
C77 C76 C75 119.7(6) . . ?
C76 C77 C78 120.4(6) . . ?
C77 C78 C73 120.4(6) . . ?
C80 C79 C84 118.8(5) . . ?
C80 C79 P2 118.9(4) . . ?
C84 C79 P2 122.3(4) . . ?
C81 C80 C79 120.7(5) . . ?
C82 C81 C80 120.2(5) . . ?
C83 C82 C81 120.4(6) . . ?
C82 C83 C84 119.9(6) . . ?
C79 C84 C83 120.1(6) . . ?
C90 C85 C86 117.7(5) . . ?
C90 C85 P2 124.5(5) . . ?
C86 C85 P2 117.6(4) . . ?
C87 C86 C85 121.1(7) . . ?
C88 C87 C86 119.6(7) . . ?
C89 C88 C87 120.3(6) . . ?
C88 C89 C90 120.7(7) . . ?
C85 C90 C89 120.6(7) . . ?
C92 C91 C96 118.6(5) . . ?
C92 C91 P2 122.9(4) . . ?
C96 C91 P2 117.9(4) . . ?
C91 C92 C93 120.5(6) . . ?
C94 C93 C92 120.7(6) . . ?
C93 C94 C95 119.5(6) . . ?
C94 C95 C96 120.5(6) . . ?
C95 C96 C91 120.1(6) . . ?
C102 C97 C98 119.7(6) . . ?
C102 C97 P1 118.5(5) . . ?
C98 C97 P1 121.8(5) . . ?
C99 C98 C97 118.0(8) . . ?
C100 C99 C98 121.8(8) . . ?
C99 C100 C101 120.2(7) . . ?
C100 C101 C102 119.5(8) . . ?
C97 C102 C101 120.7(8) . . ?
C108 C103 C104 118.9(5) . . ?
C108 C103 P1 118.0(4) . . ?
C104 C103 P1 123.1(4) . . ?
C105 C104 C103 119.6(5) . . ?
C106 C105 C104 120.7(5) . . ?
C107 C106 C105 119.7(5) . . ?
C106 C107 C108 119.6(5) . . ?
C103 C108 C107 121.4(5) . . ?
C110 C109 C114 120.1(6) . . ?
C110 C109 P1 123.4(5) . . ?
C114 C109 P1 116.5(5) . . ?
C109 C110 C111 119.7(7) . . ?
C112 C111 C110 120.5(8) . . ?
C111 C112 C113 120.2(7) . . ?
C112 C113 C114 119.6(8) . . ?
C113 C114 C109 119.8(7) . . ?
Cl3 C115 Cl2 113.3(5) . . ?
C40 N1 C41 118.8(4) . . ?
C40 N1 Cu2 123.3(3) . . ?
C41 N1 Cu2 116.7(3) . . ?
C39 N2 C38 119.5(4) . . ?
C39 N2 Cu1 122.4(3) . . ?
C38 N2 Cu1 116.4(3) . . ?
N4 N3 N5 108.4(4) . . ?
N3 N4 N6 109.7(4) . . ?
N3 N5 C42 106.7(4) . . ?
N3 N5 Cu2 134.6(3) . . ?
C42 N5 Cu2 117.6(3) . . ?
C42 N6 N4 104.5(4) . . ?
C42 N6 Cu3 139.7(4) . . ?
N4 N6 Cu3 114.0(3) . . ?
C37 N7 N10 104.9(4) . . ?
C37 N7 Cu3 138.8(3) . . ?
N10 N7 Cu3 114.4(3) . . ?
N9 N8 C37 106.2(4) . . ?
N9 N8 Cu1 135.2(3) . . ?
C37 N8 Cu1 116.2(3) . . ?
N10 N9 N8 109.2(4) . . ?
N9 N10 N7 109.1(4) . . ?

_refine_diff_density_max         1.091
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_1111
_database_code_depnum_ccdc_archive 'CCDC 1577075'
_audit_update_record             
;
2018-10-15 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4.47 H3.58 Ag0.14 N0.47 O0 P0.24'
_chemical_formula_weight         86.41

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'
Ag Ag -0.8971 1.1015 '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                   15.918(3)
_cell_length_b                   33.780(7)
_cell_length_c                   18.594(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.31(3)
_cell_angle_gamma                90
_cell_volume                     9436(4)
_cell_formula_units_Z            85
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             3728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.749
_shelx_estimated_absorpt_T_min   0.943
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35673
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.814
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             16257
_reflns_number_gt                13938
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1874P)²+46.8516P] 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         16257
_refine_ls_number_parameters     1018
_refine_ls_number_restraints     2796
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0780
_refine_ls_wR_factor_ref         0.2688
_refine_ls_wR_factor_gt          0.2502
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      0.984
_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
Ag2 Ag 1.04496(3) 0.84704(2) 0.46078(3) 0.02229(17) Uani 1 1 d . U . . .
Ag3 Ag 0.60176(3) 0.81589(2) 0.37217(3) 0.02715(18) Uani 1 1 d . U . . .
Ag1 Ag 0.88530(3) 0.67019(2) 0.44727(3) 0.02537(17) Uani 1 1 d . U . . .
P2 P 1.04669(12) 0.87661(5) 0.34108(10) 0.0256(4) Uani 1 1 d . U . . .
P4 P 0.52394(12) 0.83604(6) 0.24047(11) 0.0297(4) Uani 1 1 d . U . . .
P3 P 1.07866(12) 0.87948(5) 0.58374(10) 0.0247(4) Uani 1 1 d . U . . .
P5 P 0.57845(12) 0.83860(6) 0.48941(11) 0.0276(4) Uani 1 1 d . U . . .
P1 P 0.91205(12) 0.60206(5) 0.46538(10) 0.0250(4) Uani 1 1 d . U . . .
N4 N 1.0457(4) 0.77833(19) 0.4631(3) 0.0258(12) Uani 1 1 d . U . . .
N10 N 0.7600(4) 0.70506(18) 0.4121(3) 0.0272(12) Uani 1 1 d . U . . .
N6 N 0.7513(4) 0.81390(17) 0.3926(3) 0.0245(11) Uani 1 1 d . U . . .
C23 C 1.0157(6) 0.8181(2) 0.1386(4) 0.0366(17) Uani 1 1 d . U . . .
H23 H 1.0366 0.8195 0.0975 0.044 Uiso 1 1 calc R U . . .
N5 N 0.8973(4) 0.82531(17) 0.4261(3) 0.0237(11) Uani 1 1 d . U . . .
C92 C 0.8849(4) 0.7849(2) 0.4286(4) 0.0225(12) Uani 1 1 d . U . . .
C49 C 1.0779(5) 0.8502(2) 0.6661(4) 0.0309(14) Uani 1 1 d . U . . .
N1 N 0.9737(4) 0.72131(17) 0.4521(3) 0.0256(11) Uani 1 1 d . U . . .
N9 N 0.6824(4) 0.68465(19) 0.3974(4) 0.0315(13) Uani 1 1 d . U . . .
C79 C 0.5145(5) 0.8894(3) 0.2238(5) 0.0383(16) Uani 1 1 d . U . . .
N2 N 1.0627(4) 0.71416(18) 0.4714(3) 0.0281(12) Uani 1 1 d . U . . .
C42 C 1.0040(5) 0.9563(2) 0.5737(4) 0.0328(15) Uani 1 1 d . U . . .
H42 H 1.0616 0.9662 0.5866 0.039 Uiso 1 1 calc R U . . .
N7 N 0.6495(4) 0.74711(19) 0.3795(4) 0.0304(13) Uani 1 1 d . U . . .
N3 N 1.1048(4) 0.74771(19) 0.4772(3) 0.0288(12) Uani 1 1 d . U . . .
C85 C 0.5747(5) 0.8198(3) 0.1707(5) 0.0344(15) Uani 1 1 d . U . . .
C94 C 0.7942(4) 0.7779(2) 0.4083(4) 0.0238(13) Uani 1 1 d . U . . .
C91 C 0.9655(4) 0.7608(2) 0.4479(3) 0.0235(13) Uani 1 1 d . U . . .
C24 C 1.0483(6) 0.8440(3) 0.1995(4) 0.0359(16) Uani 1 1 d . U . . .
H24 H 1.0915 0.8625 0.1994 0.043 Uiso 1 1 calc R U . . .
C37 C 0.9911(5) 0.9159(2) 0.5736(4) 0.0269(13) Uani 1 1 d . U . . .
N8 N 0.6164(4) 0.7101(2) 0.3779(4) 0.0335(13) Uani 1 1 d . U . . .
C95 C 0.7375(4) 0.7433(2) 0.4008(4) 0.0220(12) Uani 1 1 d . U . . .
C43 C 1.1828(5) 0.9075(2) 0.6139(4) 0.0351(15) Uani 1 1 d . U . . .
C56 C 0.7493(5) 0.8213(2) 0.5835(4) 0.0348(16) Uani 1 1 d . U . . .
H56 H 0.7625 0.8213 0.5384 0.042 Uiso 1 1 calc R U . . .
C2 C 1.0926(5) 0.6117(2) 0.5415(4) 0.0334(15) Uani 1 1 d . U . . .
H2 H 1.0869 0.6340 0.5108 0.040 Uiso 1 1 calc R U . . .
C93 C 0.8147(4) 0.8400(2) 0.4037(4) 0.0256(13) Uani 1 1 d . U . . .
H93 H 0.8033 0.8670 0.3964 0.031 Uiso 1 1 calc R U . . .
C38 C 0.9035(5) 0.9017(2) 0.5557(4) 0.0326(14) Uani 1 1 d . U . . .
H38 H 0.8938 0.8746 0.5563 0.039 Uiso 1 1 calc R U . . .
C31 C 1.1474(5) 0.9015(2) 0.3394(4) 0.0299(14) Uani 1 1 d . U . . .
C57 C 0.8172(6) 0.8159(3) 0.6524(5) 0.0437(19) Uani 1 1 d . U . . .
H57 H 0.8755 0.8127 0.6531 0.052 Uiso 1 1 calc R U . . .
C19 C 1.0166(5) 0.8423(2) 0.2607(4) 0.0289(14) Uani 1 1 d . U . . .
C41 C 0.9322(6) 0.9824(3) 0.5547(4) 0.0379(17) Uani 1 1 d . U . . .
H41 H 0.9421 1.0095 0.5544 0.045 Uiso 1 1 calc R U . . .
C36 C 1.2253(5) 0.8791(3) 0.3534(5) 0.0395(17) Uani 1 1 d . U . . .
H36 H 1.2232 0.8518 0.3591 0.047 Uiso 1 1 calc R U . . .
C40 C 0.8463(5) 0.9680(3) 0.5364(4) 0.0368(16) Uani 1 1 d . U . . .
H40 H 0.7984 0.9855 0.5235 0.044 Uiso 1 1 calc R U . . .
C30 C 0.9230(5) 0.9306(2) 0.3589(5) 0.0343(15) Uani 1 1 d . U . . .
H30 H 0.9409 0.9217 0.4090 0.041 Uiso 1 1 calc R U . . .
C90 C 0.6340(6) 0.7888(3) 0.1901(5) 0.0399(17) Uani 1 1 d . U . . .
H90 H 0.6474 0.7769 0.2376 0.048 Uiso 1 1 calc R U . . .
C6 C 1.0279(5) 0.5545(2) 0.5810(4) 0.0335(15) Uani 1 1 d . U . . .
H6 H 0.9793 0.5382 0.5764 0.040 Uiso 1 1 calc R U . . .
C32 C 1.1535(6) 0.9418(2) 0.3340(5) 0.0371(16) Uani 1 1 d . U . . .
H32 H 1.1025 0.9571 0.3248 0.045 Uiso 1 1 calc R U . . .
C72 C 0.5684(6) 0.9134(3) 0.4272(5) 0.0429(17) Uani 1 1 d . U . . .
H72 H 0.5583 0.8996 0.3819 0.051 Uiso 1 1 calc R U . . .
C55 C 0.6627(5) 0.8265(2) 0.5813(5) 0.0342(15) Uani 1 1 d . U . . .
C4 C 1.1837(6) 0.5687(3) 0.6395(5) 0.0415(18) Uani 1 1 d . U . . .
H4 H 1.2392 0.5623 0.6740 0.050 Uiso 1 1 calc R U . . .
C1 C 1.0173(5) 0.5878(2) 0.5350(4) 0.0284(14) Uani 1 1 d . U . . .
C61 C 0.4736(6) 0.8226(3) 0.4989(5) 0.0409(17) Uani 1 1 d . U . . .
C67 C 0.5785(5) 0.8930(2) 0.4941(5) 0.0324(14) Uani 1 1 d . U . . .
C39 C 0.8315(5) 0.9272(3) 0.5373(5) 0.0383(17) Uani 1 1 d . U . . .
H39 H 0.7740 0.9173 0.5256 0.046 Uiso 1 1 calc R U . . .
C25 C 0.9617(5) 0.9148(2) 0.3080(4) 0.0302(14) Uani 1 1 d . U . . .
C13 C 0.8266(5) 0.5755(3) 0.4896(5) 0.0381(16) Uani 1 1 d . U . . .
C28 C 0.8343(6) 0.9745(3) 0.2605(5) 0.0433(18) Uani 1 1 d . U . . .
H28 H 0.7936 0.9951 0.2449 0.052 Uiso 1 1 calc R U . . .
C33 C 1.2354(6) 0.9604(3) 0.3420(5) 0.0405(17) Uani 1 1 d . U . . .
H33 H 1.2383 0.9878 0.3395 0.049 Uiso 1 1 calc R U . . .
C3 C 1.1741(6) 0.6018(3) 0.5934(5) 0.0397(17) Uani 1 1 d . U . . .
H3 H 1.2234 0.6176 0.5976 0.048 Uiso 1 1 calc R U . . .
C84 C 0.5925(6) 0.9095(3) 0.2297(6) 0.051(2) Uani 1 1 d . U . . .
H84 H 0.6460 0.8958 0.2405 0.062 Uiso 1 1 calc R U . . .
C7 C 0.9120(5) 0.5787(2) 0.3774(4) 0.0317(14) Uani 1 1 d . U . . .
C8 C 0.9870(6) 0.5574(2) 0.3731(5) 0.0382(16) Uani 1 1 d . U . . .
H8 H 1.0365 0.5534 0.4163 0.046 Uiso 1 1 calc R U . . .
C58 C 0.7987(7) 0.8153(3) 0.7206(5) 0.048(2) Uani 1 1 d . U . . .
H58 H 0.8441 0.8118 0.7669 0.058 Uiso 1 1 calc R U . . .
C44 C 1.2156(6) 0.9204(3) 0.5582(5) 0.0467(19) Uani 1 1 d . U . . .
H44 H 1.1834 0.9155 0.5073 0.056 Uiso 1 1 calc R U . . .
C48 C 1.2312(7) 0.9154(3) 0.6895(6) 0.054(2) Uani 1 1 d . U . . .
H48 H 1.2101 0.9070 0.7281 0.065 Uiso 1 1 calc R U . . .
C29 C 0.8570(5) 0.9601(3) 0.3347(5) 0.0410(17) Uani 1 1 d . U . . .
H29 H 0.8290 0.9698 0.3678 0.049 Uiso 1 1 calc R U . . .
C87 C 0.5961(7) 0.8242(3) 0.0486(6) 0.052(2) Uani 1 1 d . U . . .
H87 H 0.5834 0.8362 0.0011 0.063 Uiso 1 1 calc R U . . .
C9 C 0.9845(7) 0.5426(3) 0.3028(5) 0.0457(19) Uani 1 1 d . U . . .
H9 H 1.0333 0.5287 0.2990 0.055 Uiso 1 1 calc R U . . .
C50 C 1.1015(7) 0.8107(3) 0.6686(5) 0.0458(19) Uani 1 1 d . U . . .
H50 H 1.1175 0.8000 0.6289 0.055 Uiso 1 1 calc R U . . .
C20 C 0.9532(6) 0.8138(3) 0.2604(5) 0.0449(18) Uani 1 1 d . U . . .
H20 H 0.9322 0.8120 0.3014 0.054 Uiso 1 1 calc R U . . .
C60 C 0.6452(6) 0.8248(3) 0.6497(5) 0.0446(18) Uani 1 1 d . U . . .
H60 H 0.5866 0.8271 0.6488 0.053 Uiso 1 1 calc R U . . .
C68 C 0.5947(6) 0.9139(3) 0.5623(5) 0.0470(18) Uani 1 1 d . U . . .
H68 H 0.6033 0.9003 0.6077 0.056 Uiso 1 1 calc R U . . .
C53 C 1.0522(7) 0.8420(3) 0.7855(5) 0.050(2) Uani 1 1 d . U . . .
H53 H 1.0341 0.8524 0.8243 0.060 Uiso 1 1 calc R U . . .
C52 C 1.0787(8) 0.8030(3) 0.7878(5) 0.057(2) Uani 1 1 d . U . . .
H52 H 1.0811 0.7873 0.8296 0.069 Uiso 1 1 calc R U . . .
C71 C 0.5733(7) 0.9547(3) 0.4278(6) 0.053(2) Uani 1 1 d . U . . .
H71 H 0.5663 0.9686 0.3830 0.064 Uiso 1 1 calc R U . . .
C34 C 1.3116(5) 0.9379(3) 0.3536(5) 0.0411(18) Uani 1 1 d . U . . .
H34 H 1.3656 0.9498 0.3577 0.049 Uiso 1 1 calc R U . . .
C26 C 0.9347(6) 0.9290(3) 0.2339(5) 0.0399(16) Uani 1 1 d . U . . .
H26 H 0.9597 0.9184 0.1994 0.048 Uiso 1 1 calc R U . . .
C62 C 0.4458(7) 0.7842(3) 0.4728(6) 0.060(2) Uani 1 1 d . U . . .
H62 H 0.4811 0.7682 0.4540 0.072 Uiso 1 1 calc R U . . .
C5 C 1.1107(5) 0.5451(2) 0.6342(5) 0.0379(17) Uani 1 1 d . U . . .
H5 H 1.1168 0.5233 0.6659 0.045 Uiso 1 1 calc R U . . .
C66 C 0.4191(6) 0.8456(3) 0.5259(6) 0.052(2) Uani 1 1 d . U . . .
H66 H 0.4365 0.8712 0.5429 0.062 Uiso 1 1 calc R U . . .
C54 C 1.0529(6) 0.8655(3) 0.7246(5) 0.0411(17) Uani 1 1 d . U . . .
H54 H 1.0363 0.8920 0.7232 0.049 Uiso 1 1 calc R U . . .
C80 C 0.4372(6) 0.9102(3) 0.2098(6) 0.0484(19) Uani 1 1 d . U . . .
H80 H 0.3852 0.8967 0.2065 0.058 Uiso 1 1 calc R U . . .
C18 C 0.7776(6) 0.5961(3) 0.5279(5) 0.0475(19) Uani 1 1 d . U . . .
H18 H 0.7895 0.6227 0.5401 0.057 Uiso 1 1 calc R U . . .
C27 C 0.8716(6) 0.9583(3) 0.2104(5) 0.0438(19) Uani 1 1 d . U . . .
H27 H 0.8542 0.9673 0.1604 0.053 Uiso 1 1 calc R U . . .
C12 C 0.8407(7) 0.5844(3) 0.3127(5) 0.050(2) Uani 1 1 d . U . . .
H12 H 0.7921 0.5988 0.3155 0.060 Uiso 1 1 calc R U . . .
C22 C 0.9518(6) 0.7901(3) 0.1389(5) 0.0457(19) Uani 1 1 d . U . . .
H22 H 0.9300 0.7726 0.0983 0.055 Uiso 1 1 calc R U . . .
C35 C 1.3052(6) 0.8971(3) 0.3590(5) 0.047(2) Uani 1 1 d . U . . .
H35 H 1.3557 0.8816 0.3664 0.056 Uiso 1 1 calc R U . . .
C46 C 1.3437(7) 0.9483(3) 0.6516(7) 0.060(2) Uani 1 1 d . U . . .
H46 H 1.3973 0.9620 0.6638 0.072 Uiso 1 1 calc R U . . .
C17 C 0.7103(7) 0.5765(4) 0.5481(7) 0.064(2) Uani 1 1 d . U . . .
H17 H 0.6786 0.5899 0.5744 0.077 Uiso 1 1 calc R U . . .
C69 C 0.5979(7) 0.9552(3) 0.5618(6) 0.053(2) Uani 1 1 d . U . . .
H69 H 0.6064 0.9692 0.6067 0.064 Uiso 1 1 calc R U . . .
C21 C 0.9214(7) 0.7883(3) 0.1994(6) 0.055(2) Uani 1 1 d . U . . .
H21 H 0.8784 0.7697 0.1994 0.066 Uiso 1 1 calc R U . . .
C63 C 0.3646(8) 0.7707(4) 0.4757(8) 0.074(3) Uani 1 1 d . U . . .
H63 H 0.3463 0.7453 0.4586 0.089 Uiso 1 1 calc R U . . .
C81 C 0.4344(7) 0.9516(3) 0.2002(7) 0.064(3) Uani 1 1 d . U . . .
H81 H 0.3816 0.9654 0.1925 0.077 Uiso 1 1 calc R U . . .
C14 C 0.8078(7) 0.5356(3) 0.4717(5) 0.0495(19) Uani 1 1 d . U . . .
H14 H 0.8400 0.5217 0.4463 0.059 Uiso 1 1 calc R U . . .
C45 C 1.2956(7) 0.9403(3) 0.5767(7) 0.060(2) Uani 1 1 d . U . . .
H45 H 1.3171 0.9485 0.5383 0.071 Uiso 1 1 calc R U . . .
C10 C 0.9127(7) 0.5481(3) 0.2395(5) 0.050(2) Uani 1 1 d . U . . .
H10 H 0.9125 0.5377 0.1931 0.061 Uiso 1 1 calc R U . . .
C51 C 1.1016(8) 0.7871(3) 0.7289(6) 0.057(2) Uani 1 1 d . U . . .
H51 H 1.1172 0.7605 0.7298 0.068 Uiso 1 1 calc R U . . .
C86 C 0.5560(6) 0.8379(3) 0.1000(5) 0.0473(19) Uani 1 1 d . U . . .
H86 H 0.5167 0.8591 0.0871 0.057 Uiso 1 1 calc R U . . .
C89 C 0.6741(6) 0.7752(3) 0.1384(5) 0.0467(19) Uani 1 1 d . U . . .
H89 H 0.7141 0.7542 0.1516 0.056 Uiso 1 1 calc R U . . .
C47 C 1.3124(7) 0.9361(4) 0.7079(7) 0.067(3) Uani 1 1 d . U . . .
H47 H 1.3448 0.9414 0.7586 0.080 Uiso 1 1 calc R U . . .
C73 C 0.4100(5) 0.8178(2) 0.2041(5) 0.0367(16) Uani 1 1 d . U . . .
C76 C 0.2370(6) 0.7888(3) 0.1560(6) 0.051(2) Uani 1 1 d . U . . .
H76 H 0.1793 0.7788 0.1403 0.061 Uiso 1 1 calc R U . . .
C74 C 0.3665(6) 0.8120(3) 0.2554(6) 0.050(2) Uani 1 1 d . U . . .
H74 H 0.3951 0.8178 0.3066 0.060 Uiso 1 1 calc R U . . .
C88 C 0.6551(7) 0.7926(3) 0.0686(6) 0.052(2) Uani 1 1 d . U . . .
H88 H 0.6818 0.7833 0.0343 0.062 Uiso 1 1 calc R U . . .
C78 C 0.3656(6) 0.8100(3) 0.1272(6) 0.0504(19) Uani 1 1 d . U . . .
H78 H 0.3938 0.8148 0.0916 0.060 Uiso 1 1 calc R U . . .
C70 C 0.5887(7) 0.9749(3) 0.4965(6) 0.051(2) Uani 1 1 d . U . . .
H70 H 0.5927 1.0024 0.4973 0.061 Uiso 1 1 calc R U . . .
C77 C 0.2793(6) 0.7949(3) 0.1033(6) 0.053(2) Uani 1 1 d . U . . .
H77 H 0.2506 0.7890 0.0522 0.064 Uiso 1 1 calc R U . . .
C59 C 0.7110(7) 0.8200(3) 0.7181(5) 0.051(2) Uani 1 1 d . U . . .
H59 H 0.6973 0.8199 0.7630 0.061 Uiso 1 1 calc R U . . .
C75 C 0.2794(6) 0.7974(4) 0.2318(6) 0.058(2) Uani 1 1 d . U . . .
H75 H 0.2502 0.7936 0.2671 0.070 Uiso 1 1 calc R U . . .
C11 C 0.8391(8) 0.5691(3) 0.2436(5) 0.056(2) Uani 1 1 d . U . . .
H11 H 0.7897 0.5729 0.2003 0.068 Uiso 1 1 calc R U . . .
C15 C 0.7409(7) 0.5164(3) 0.4917(6) 0.060(2) Uani 1 1 d . U . . .
H15 H 0.7292 0.4897 0.4804 0.072 Uiso 1 1 calc R U . . .
C83 C 0.5899(7) 0.9512(3) 0.2190(7) 0.064(2) Uani 1 1 d . U . . .
H83 H 0.6422 0.9648 0.2233 0.077 Uiso 1 1 calc R U . . .
C65 C 0.3387(7) 0.8311(4) 0.5281(8) 0.066(3) Uani 1 1 d . U . . .
H65 H 0.3030 0.8469 0.5470 0.079 Uiso 1 1 calc R U . . .
C82 C 0.5120(7) 0.9714(3) 0.2026(7) 0.064(3) Uani 1 1 d . U . . .
H82 H 0.5105 0.9985 0.1930 0.077 Uiso 1 1 calc R U . . .
C16 C 0.6921(7) 0.5373(4) 0.5284(7) 0.063(3) Uani 1 1 d . U . . .
H16 H 0.6462 0.5247 0.5400 0.076 Uiso 1 1 calc R U . . .
C64 C 0.3106(7) 0.7935(4) 0.5026(8) 0.072(3) Uani 1 1 d . U . . .
H64 H 0.2563 0.7838 0.5037 0.087 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag2 N4 2.321(6) . ?
Ag2 N5 2.341(6) . ?
Ag2 P3 2.4301(18) . ?
Ag2 P2 2.4482(18) . ?
Ag3 N6 2.285(6) . ?
Ag3 N7 2.434(6) . ?
Ag3 P4 2.447(2) . ?
Ag3 P5 2.452(2) . ?
Ag1 N1 2.210(6) . ?
Ag1 N10 2.220(6) . ?
Ag1 P1 2.3443(19) . ?
P2 C31 1.819(8) . ?
P2 C25 1.822(8) . ?
P2 C19 1.826(7) . ?
P4 C73 1.820(8) . ?
P4 C85 1.824(8) . ?
P4 C79 1.826(9) . ?
P3 C37 1.822(8) . ?
P3 C43 1.829(8) . ?
P3 C49 1.827(8) . ?
P5 C61 1.818(9) . ?
P5 C55 1.835(8) . ?
P5 C67 1.841(8) . ?
P1 C13 1.807(9) . ?
P1 C1 1.811(7) . ?
P1 C7 1.816(7) . ?
N4 C91 1.351(9) . ?
N4 N3 1.364(9) . ?
N10 C95 1.339(9) . ?
N10 N9 1.362(9) . ?
N6 C93 1.304(9) . ?
N6 C94 1.377(9) . ?
C23 C24 1.389(11) . ?
C23 C22 1.390(13) . ?
N5 C93 1.336(9) . ?
N5 C92 1.383(9) . ?
C92 C94 1.387(9) . ?
C92 C91 1.460(9) . ?
C49 C54 1.375(11) . ?
C49 C50 1.381(12) . ?
N1 C91 1.340(9) . ?
N1 N2 1.363(8) . ?
N9 N8 1.312(9) . ?
C79 C80 1.365(12) . ?
C79 C84 1.387(12) . ?
N2 N3 1.303(9) . ?
C42 C37 1.379(11) . ?
C42 C41 1.393(11) . ?
N7 C95 1.331(9) . ?
N7 N8 1.354(9) . ?
C85 C90 1.377(12) . ?
C85 C86 1.390(12) . ?
C94 C95 1.454(10) . ?
C24 C19 1.390(11) . ?
C37 C38 1.406(10) . ?
C43 C44 1.376(12) . ?
C43 C48 1.388(12) . ?
C56 C55 1.377(12) . ?
C56 C57 1.388(12) . ?
C2 C3 1.379(11) . ?
C2 C1 1.418(11) . ?
C38 C39 1.383(12) . ?
C31 C32 1.370(11) . ?
C31 C36 1.401(11) . ?
C57 C58 1.394(14) . ?
C19 C20 1.391(12) . ?
C41 C40 1.383(12) . ?
C36 C35 1.384(12) . ?
C40 C39 1.400(12) . ?
C30 C25 1.395(11) . ?
C30 C29 1.410(12) . ?
C90 C89 1.395(12) . ?
C6 C1 1.389(11) . ?
C6 C5 1.398(11) . ?
C32 C33 1.410(11) . ?
C72 C67 1.384(12) . ?
C72 C71 1.398(13) . ?
C55 C60 1.391(12) . ?
C4 C5 1.383(12) . ?
C4 C3 1.388(12) . ?
C61 C66 1.378(14) . ?
C61 C62 1.402(14) . ?
C67 C68 1.398(12) . ?
C25 C26 1.387(11) . ?
C13 C14 1.397(13) . ?
C13 C18 1.404(13) . ?
C28 C27 1.373(13) . ?
C28 C29 1.392(13) . ?
C33 C34 1.387(12) . ?
C84 C83 1.422(15) . ?
C7 C12 1.366(12) . ?
C7 C8 1.420(12) . ?
C8 C9 1.388(12) . ?
C58 C59 1.390(15) . ?
C44 C45 1.380(13) . ?
C48 C47 1.408(15) . ?
C87 C88 1.389(14) . ?
C87 C86 1.393(13) . ?
C9 C10 1.355(14) . ?
C50 C51 1.377(13) . ?
C20 C21 1.381(13) . ?
C60 C59 1.365(13) . ?
C68 C69 1.397(14) . ?
C53 C52 1.381(15) . ?
C53 C54 1.387(12) . ?
C52 C51 1.372(15) . ?
C71 C70 1.395(15) . ?
C34 C35 1.385(13) . ?
C26 C27 1.376(13) . ?
C62 C63 1.388(15) . ?
C66 C65 1.384(14) . ?
C80 C81 1.409(14) . ?
C18 C17 1.411(14) . ?
C12 C11 1.376(14) . ?
C22 C21 1.364(14) . ?
C46 C47 1.364(17) . ?
C46 C45 1.376(16) . ?
C17 C16 1.378(18) . ?
C69 C70 1.350(15) . ?
C63 C64 1.365(19) . ?
C81 C82 1.393(15) . ?
C14 C15 1.397(13) . ?
C10 C11 1.395(15) . ?
C89 C88 1.365(14) . ?
C73 C74 1.366(13) . ?
C73 C78 1.396(12) . ?
C76 C77 1.375(15) . ?
C76 C75 1.379(14) . ?
C74 C75 1.398(13) . ?
C78 C77 1.392(13) . ?
C15 C16 1.387(17) . ?
C83 C82 1.360(15) . ?
C65 C64 1.377(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
N4 Ag2 N5 72.0(2) . . ?
N4 Ag2 P3 115.80(14) . . ?
N5 Ag2 P3 106.84(15) . . ?
N4 Ag2 P2 115.04(15) . . ?
N5 Ag2 P2 100.94(15) . . ?
P3 Ag2 P2 127.30(7) . . ?
N6 Ag3 N7 71.0(2) . . ?
N6 Ag3 P4 109.22(16) . . ?
N7 Ag3 P4 111.54(15) . . ?
N6 Ag3 P5 108.50(16) . . ?
N7 Ag3 P5 112.63(16) . . ?
P4 Ag3 P5 128.85(7) . . ?
N1 Ag1 N10 95.5(2) . . ?
N1 Ag1 P1 132.70(16) . . ?
N10 Ag1 P1 131.76(17) . . ?
C31 P2 C25 103.2(3) . . ?
C31 P2 C19 105.9(3) . . ?
C25 P2 C19 102.0(3) . . ?
C31 P2 Ag2 118.6(2) . . ?
C25 P2 Ag2 111.4(2) . . ?
C19 P2 Ag2 113.9(2) . . ?
C73 P4 C85 104.8(4) . . ?
C73 P4 C79 104.8(4) . . ?
C85 P4 C79 102.0(4) . . ?
C73 P4 Ag3 113.0(3) . . ?
C85 P4 Ag3 115.5(3) . . ?
C79 P4 Ag3 115.5(3) . . ?
C37 P3 C43 105.5(4) . . ?
C37 P3 C49 103.6(3) . . ?
C43 P3 C49 106.2(4) . . ?
C37 P3 Ag2 106.5(2) . . ?
C43 P3 Ag2 114.7(3) . . ?
C49 P3 Ag2 118.9(3) . . ?
C61 P5 C55 104.8(4) . . ?
C61 P5 C67 106.2(4) . . ?
C55 P5 C67 101.0(4) . . ?
C61 P5 Ag3 114.0(3) . . ?
C55 P5 Ag3 118.6(3) . . ?
C67 P5 Ag3 110.9(3) . . ?
C13 P1 C1 106.5(4) . . ?
C13 P1 C7 103.4(4) . . ?
C1 P1 C7 104.7(4) . . ?
C13 P1 Ag1 114.1(3) . . ?
C1 P1 Ag1 116.5(2) . . ?
C7 P1 Ag1 110.5(3) . . ?
C91 N4 N3 104.6(6) . . ?
C91 N4 Ag2 115.8(4) . . ?
N3 N4 Ag2 139.5(4) . . ?
C95 N10 N9 106.2(5) . . ?
C95 N10 Ag1 136.5(5) . . ?
N9 N10 Ag1 117.3(4) . . ?
C93 N6 C94 105.1(6) . . ?
C93 N6 Ag3 135.7(5) . . ?
C94 N6 Ag3 118.5(4) . . ?
C24 C23 C22 120.1(8) . . ?
C93 N5 C92 104.0(5) . . ?
C93 N5 Ag2 139.8(5) . . ?
C92 N5 Ag2 116.2(4) . . ?
N5 C92 C94 107.7(6) . . ?
N5 C92 C91 115.8(6) . . ?
C94 C92 C91 136.4(7) . . ?
C54 C49 C50 119.0(8) . . ?
C54 C49 P3 122.8(6) . . ?
C50 C49 P3 118.2(6) . . ?
C91 N1 N2 105.3(6) . . ?
C91 N1 Ag1 136.6(5) . . ?
N2 N1 Ag1 117.7(4) . . ?
N8 N9 N10 108.4(6) . . ?
C80 C79 C84 119.4(8) . . ?
C80 C79 P4 123.9(7) . . ?
C84 C79 P4 116.6(7) . . ?
N3 N2 N1 109.3(6) . . ?
C37 C42 C41 121.0(8) . . ?
C95 N7 N8 106.4(6) . . ?
C95 N7 Ag3 112.8(4) . . ?
N8 N7 Ag3 140.2(5) . . ?
N2 N3 N4 109.9(5) . . ?
C90 C85 C86 119.7(8) . . ?
C90 C85 P4 118.0(6) . . ?
C86 C85 P4 122.2(6) . . ?
N6 C94 C92 107.8(6) . . ?
N6 C94 C95 116.2(6) . . ?
C92 C94 C95 136.0(6) . . ?
N1 C91 N4 110.9(6) . . ?
N1 C91 C92 129.0(6) . . ?
N4 C91 C92 120.0(6) . . ?
C23 C24 C19 120.2(8) . . ?
C42 C37 C38 118.2(7) . . ?
C42 C37 P3 124.0(6) . . ?
C38 C37 P3 117.3(6) . . ?
N9 N8 N7 109.2(6) . . ?
N7 C95 N10 109.9(6) . . ?
N7 C95 C94 120.7(6) . . ?
N10 C95 C94 129.5(6) . . ?
C44 C43 C48 118.7(8) . . ?
C44 C43 P3 117.6(6) . . ?
C48 C43 P3 123.6(7) . . ?
C55 C56 C57 120.7(8) . . ?
C3 C2 C1 119.7(7) . . ?
N6 C93 N5 115.3(6) . . ?
C39 C38 C37 121.5(8) . . ?
C32 C31 C36 118.0(7) . . ?
C32 C31 P2 123.0(6) . . ?
C36 C31 P2 118.6(6) . . ?
C56 C57 C58 120.5(9) . . ?
C24 C19 C20 119.0(7) . . ?
C24 C19 P2 125.1(6) . . ?
C20 C19 P2 115.8(6) . . ?
C40 C41 C42 120.2(8) . . ?
C35 C36 C31 120.7(8) . . ?
C41 C40 C39 119.9(7) . . ?
C25 C30 C29 120.3(8) . . ?
C85 C90 C89 120.1(8) . . ?
C1 C6 C5 120.8(7) . . ?
C31 C32 C33 121.4(8) . . ?
C67 C72 C71 120.1(9) . . ?
C56 C55 C60 118.0(8) . . ?
C56 C55 P5 118.2(6) . . ?
C60 C55 P5 123.7(7) . . ?
C5 C4 C3 120.1(8) . . ?
C6 C1 C2 118.8(7) . . ?
C6 C1 P1 123.5(6) . . ?
C2 C1 P1 117.7(6) . . ?
C66 C61 C62 118.9(9) . . ?
C66 C61 P5 125.2(7) . . ?
C62 C61 P5 115.9(7) . . ?
C72 C67 C68 119.7(8) . . ?
C72 C67 P5 117.2(6) . . ?
C68 C67 P5 122.9(7) . . ?
C38 C39 C40 119.1(8) . . ?
C26 C25 C30 118.7(7) . . ?
C26 C25 P2 122.1(6) . . ?
C30 C25 P2 119.2(6) . . ?
C14 C13 C18 119.2(9) . . ?
C14 C13 P1 122.7(7) . . ?
C18 C13 P1 118.0(7) . . ?
C27 C28 C29 120.4(8) . . ?
C34 C33 C32 120.1(8) . . ?
C2 C3 C4 120.9(8) . . ?
C79 C84 C83 119.3(9) . . ?
C12 C7 C8 119.4(8) . . ?
C12 C7 P1 119.1(7) . . ?
C8 C7 P1 121.3(6) . . ?
C9 C8 C7 118.2(8) . . ?
C59 C58 C57 118.7(8) . . ?
C43 C44 C45 120.9(9) . . ?
C43 C48 C47 119.9(10) . . ?
C28 C29 C30 119.0(8) . . ?
C88 C87 C86 119.6(9) . . ?
C10 C9 C8 121.6(9) . . ?
C51 C50 C49 120.8(9) . . ?
C21 C20 C19 120.1(8) . . ?
C59 C60 C55 122.2(9) . . ?
C69 C68 C67 119.6(9) . . ?
C52 C53 C54 119.1(9) . . ?
C51 C52 C53 120.5(9) . . ?
C70 C71 C72 119.1(9) . . ?
C33 C34 C35 118.3(8) . . ?
C27 C26 C25 121.2(8) . . ?
C63 C62 C61 118.8(12) . . ?
C4 C5 C6 119.6(8) . . ?
C61 C66 C65 120.7(11) . . ?
C49 C54 C53 120.8(8) . . ?
C79 C80 C81 121.6(9) . . ?
C13 C18 C17 120.0(10) . . ?
C26 C27 C28 120.4(8) . . ?
C7 C12 C11 121.5(10) . . ?
C21 C22 C23 119.5(8) . . ?
C34 C35 C36 121.3(8) . . ?
C47 C46 C45 119.6(9) . . ?
C16 C17 C18 119.5(11) . . ?
C70 C69 C68 120.4(9) . . ?
C22 C21 C20 121.1(9) . . ?
C64 C63 C62 122.5(12) . . ?
C82 C81 C80 118.8(10) . . ?
C13 C14 C15 120.5(10) . . ?
C46 C45 C44 120.6(10) . . ?
C9 C10 C11 120.2(9) . . ?
C52 C51 C50 119.7(10) . . ?
C87 C86 C85 120.0(8) . . ?
C88 C89 C90 120.4(9) . . ?
C46 C47 C48 120.3(10) . . ?
C74 C73 C78 119.1(8) . . ?
C74 C73 P4 117.6(6) . . ?
C78 C73 P4 123.4(7) . . ?
C77 C76 C75 120.5(8) . . ?
C73 C74 C75 120.7(9) . . ?
C89 C88 C87 120.2(9) . . ?
C77 C78 C73 120.6(9) . . ?
C69 C70 C71 121.1(9) . . ?
C76 C77 C78 119.4(9) . . ?
C60 C59 C58 119.8(9) . . ?
C76 C75 C74 119.6(9) . . ?
C12 C11 C10 119.1(9) . . ?
C16 C15 C14 119.6(10) . . ?
C82 C83 C84 120.7(10) . . ?
C66 C65 C64 121.0(12) . . ?
C83 C82 C81 120.0(10) . . ?
C17 C16 C15 121.2(10) . . ?
C63 C64 C65 118.2(10) . . ?

_refine_diff_density_max         4.847
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.218

####################################################################### 
# 
# 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_exp_7353
_database_code_depnum_ccdc_archive 'CCDC 1577077'
_audit_update_record             
;
2018-10-15 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H47 Ag2 N10 P3'
_chemical_formula_weight         1216.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   15.6274(4)
_cell_length_b                   14.2329(5)
_cell_length_c                   25.1211(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.460(3)
_cell_angle_gamma                90
_cell_volume                     5434.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5416
_cell_measurement_theta_min      3.6040
_cell_measurement_theta_max      71.0780

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             2464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    7.007
_shelx_estimated_absorpt_T_min   0.604
_shelx_estimated_absorpt_T_max   0.640
_exptl_absorpt_correction_T_min  0.66768
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 8.1281
_diffrn_reflns_number            19833
_diffrn_reflns_av_unetI/netI     0.1173
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.908
_diffrn_reflns_theta_max         67.249
_diffrn_reflns_theta_full        67.249
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9709
_reflns_number_gt                6318
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0147P)²+11.1158P] 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         9709
_refine_ls_number_parameters     676
_refine_ls_number_restraints     1932
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1202
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      0.995
_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
Ag1 Ag 1.08536(3) 0.07404(4) 0.56953(2) 0.03848(15) Uani 1 1 d . U . . .
Ag2 Ag 0.69664(3) 0.09161(4) 0.60487(2) 0.04192(16) Uani 1 1 d . U . . .
P1 P 1.13049(12) 0.23462(14) 0.56505(7) 0.0347(4) Uani 1 1 d . U . . .
P2 P 0.64336(12) 0.00180(15) 0.67363(8) 0.0404(5) Uani 1 1 d . U . . .
P3 P 0.64978(13) 0.23726(15) 0.55466(8) 0.0440(5) Uani 1 1 d . U . . .
C1 C 1.2419(5) 0.2626(6) 0.6028(3) 0.0404(16) Uani 1 1 d . U . . .
C2 C 1.3011(5) 0.1898(6) 0.6112(3) 0.053(2) Uani 1 1 d . U . . .
H2 H 1.2825 0.1296 0.5996 0.064 Uiso 1 1 calc R U . . .
C3 C 1.3893(5) 0.2057(7) 0.6372(4) 0.063(2) Uani 1 1 d . U . . .
H3 H 1.4291 0.1561 0.6428 0.076 Uiso 1 1 calc R U . . .
C4 C 1.4169(6) 0.2944(7) 0.6543(4) 0.062(2) Uani 1 1 d . U . . .
H4 H 1.4756 0.3056 0.6712 0.074 Uiso 1 1 calc R U . . .
C5 C 1.3571(6) 0.3668(7) 0.6462(4) 0.064(2) Uani 1 1 d . U . . .
H5 H 1.3759 0.4271 0.6573 0.077 Uiso 1 1 calc R U . . .
C6 C 1.2688(5) 0.3513(6) 0.6217(3) 0.0514(19) Uani 1 1 d . U . . .
H6 H 1.2284 0.4002 0.6180 0.062 Uiso 1 1 calc R U . . .
C7 C 1.1315(5) 0.2717(5) 0.4952(3) 0.0372(15) Uani 1 1 d . U . . .
C8 C 1.1928(5) 0.3332(6) 0.4832(3) 0.0500(19) Uani 1 1 d . U . . .
H8 H 1.2364 0.3583 0.5113 0.060 Uiso 1 1 calc R U . . .
C9 C 1.1893(6) 0.3574(6) 0.4291(4) 0.057(2) Uani 1 1 d . U . . .
H9 H 1.2299 0.3997 0.4211 0.068 Uiso 1 1 calc R U . . .
C10 C 1.1262(6) 0.3193(7) 0.3875(4) 0.062(2) Uani 1 1 d . U . . .
H10 H 1.1238 0.3357 0.3513 0.074 Uiso 1 1 calc R U . . .
C11 C 1.0673(6) 0.2576(7) 0.3994(4) 0.065(2) Uani 1 1 d . U . . .
H11 H 1.0251 0.2313 0.3710 0.078 Uiso 1 1 calc R U . . .
C12 C 1.0686(5) 0.2329(6) 0.4527(3) 0.0498(19) Uani 1 1 d . U . . .
H12 H 1.0276 0.1904 0.4601 0.060 Uiso 1 1 calc R U . . .
C13 C 1.0641(5) 0.3230(5) 0.5897(3) 0.0359(15) Uani 1 1 d . U . . .
C14 C 1.0437(5) 0.4095(6) 0.5666(3) 0.0520(18) Uani 1 1 d . U . . .
H14 H 1.0617 0.4254 0.5350 0.062 Uiso 1 1 calc R U . . .
C15 C 0.9964(6) 0.4737(7) 0.5897(4) 0.060(2) Uani 1 1 d . U . . .
H15 H 0.9822 0.5320 0.5733 0.072 Uiso 1 1 calc R U . . .
C16 C 0.9703(6) 0.4513(6) 0.6370(3) 0.058(2) Uani 1 1 d . U . . .
H16 H 0.9393 0.4947 0.6528 0.069 Uiso 1 1 calc R U . . .
C17 C 0.9900(6) 0.3658(7) 0.6603(4) 0.064(2) Uani 1 1 d . U . . .
H17 H 0.9729 0.3510 0.6924 0.077 Uiso 1 1 calc R U . . .
C18 C 1.0355(6) 0.3003(6) 0.6367(3) 0.057(2) Uani 1 1 d . U . . .
H18 H 1.0470 0.2410 0.6523 0.069 Uiso 1 1 calc R U . . .
C19 C 1.0524(4) -0.0257(5) 0.6797(3) 0.0357(15) Uani 1 1 d . U . . .
C20 C 0.8871(4) 0.0356(5) 0.5927(3) 0.0318(14) Uani 1 1 d . U . . .
C21 C 0.9134(4) 0.0721(5) 0.6493(3) 0.0342(14) Uani 1 1 d . U . . .
C22 C 0.9896(4) 0.0476(5) 0.6875(3) 0.0361(15) Uani 1 1 d . U . . .
C23 C 0.9508(5) 0.1463(6) 0.7495(3) 0.052(2) Uani 1 1 d . U . . .
H23 H 0.9632 0.1759 0.7835 0.062 Uiso 1 1 calc R U . . .
C24 C 0.8724(5) 0.1666(6) 0.7126(3) 0.0460(18) Uani 1 1 d . U . . .
H24 H 0.8319 0.2062 0.7231 0.055 Uiso 1 1 calc R U . . .
C25 C 0.6961(5) -0.1084(6) 0.6983(3) 0.0471(17) Uani 1 1 d . U . . .
C26 C 0.7850(5) -0.1184(7) 0.7008(3) 0.056(2) Uani 1 1 d . U . . .
H26 H 0.8149 -0.0708 0.6874 0.067 Uiso 1 1 calc R U . . .
C27 C 0.8299(6) -0.1984(7) 0.7228(4) 0.068(2) Uani 1 1 d . U . . .
H27 H 0.8900 -0.2029 0.7251 0.082 Uiso 1 1 calc R U . . .
C28 C 0.7875(7) -0.2697(7) 0.7409(4) 0.071(3) Uani 1 1 d . U . . .
H28 H 0.8184 -0.3233 0.7553 0.085 Uiso 1 1 calc R U . . .
C29 C 0.6989(6) -0.2633(7) 0.7381(4) 0.064(2) Uani 1 1 d . U . . .
H29 H 0.6692 -0.3129 0.7500 0.077 Uiso 1 1 calc R U . . .
C30 C 0.6538(6) -0.1816(6) 0.7173(3) 0.055(2) Uani 1 1 d . U . . .
H30 H 0.5941 -0.1765 0.7162 0.066 Uiso 1 1 calc R U . . .
C31 C 0.5254(5) -0.0216(5) 0.6561(3) 0.0432(17) Uani 1 1 d . U . . .
C32 C 0.4751(5) -0.0295(6) 0.6944(4) 0.058(2) Uani 1 1 d . U . . .
H32 H 0.5007 -0.0240 0.7316 0.070 Uiso 1 1 calc R U . . .
C33 C 0.3840(6) -0.0460(7) 0.6760(4) 0.067(2) Uani 1 1 d . U . . .
H33 H 0.3490 -0.0505 0.7011 0.081 Uiso 1 1 calc R U . . .
C34 C 0.3470(6) -0.0552(7) 0.6215(4) 0.069(3) Uani 1 1 d . U . . .
H34 H 0.2870 -0.0672 0.6101 0.083 Uiso 1 1 calc R U . . .
C35 C 0.3958(6) -0.0473(6) 0.5832(4) 0.065(2) Uani 1 1 d . U . . .
H35 H 0.3694 -0.0522 0.5461 0.078 Uiso 1 1 calc R U . . .
C36 C 0.4857(5) -0.0319(6) 0.6010(3) 0.0514(19) Uani 1 1 d . U . . .
H36 H 0.5199 -0.0284 0.5753 0.062 Uiso 1 1 calc R U . . .
C37 C 0.6607(5) 0.0724(6) 0.7354(4) 0.0546(19) Uani 1 1 d . U . . .
C38 C 0.7232(7) 0.0512(8) 0.7815(4) 0.078(2) Uani 1 1 d . U . . .
H38 H 0.7553 -0.0042 0.7834 0.093 Uiso 1 1 calc R U . . .
C39 C 0.7389(8) 0.1131(9) 0.8260(5) 0.101(3) Uani 1 1 d . U . . .
H39 H 0.7827 0.0994 0.8569 0.121 Uiso 1 1 calc R U . . .
C40 C 0.6910(9) 0.1921(9) 0.8245(5) 0.106(3) Uani 1 1 d . U . . .
H40 H 0.6978 0.2292 0.8556 0.128 Uiso 1 1 calc R U . . .
C41 C 0.6340(9) 0.2174(9) 0.7785(5) 0.120(4) Uani 1 1 d . U . . .
H41 H 0.6037 0.2740 0.7768 0.145 Uiso 1 1 calc R U . . .
C42 C 0.6201(7) 0.1579(8) 0.7324(5) 0.095(3) Uani 1 1 d . U . . .
H42 H 0.5829 0.1770 0.6997 0.114 Uiso 1 1 calc R U . . .
C43 C 0.7282(5) 0.2806(6) 0.5172(3) 0.0509(18) Uani 1 1 d . U . . .
C44 C 0.7717(5) 0.2167(7) 0.4922(3) 0.0554(19) Uani 1 1 d . U . . .
H44 H 0.7592 0.1531 0.4944 0.066 Uiso 1 1 calc R U . . .
C45 C 0.8335(6) 0.2438(7) 0.4641(4) 0.066(2) Uani 1 1 d . U . . .
H45 H 0.8621 0.1992 0.4474 0.079 Uiso 1 1 calc R U . . .
C46 C 0.8522(6) 0.3365(8) 0.4609(4) 0.072(2) Uani 1 1 d . U . . .
H46 H 0.8942 0.3556 0.4424 0.087 Uiso 1 1 calc R U . . .
C47 C 0.8096(7) 0.4018(8) 0.4849(4) 0.080(3) Uani 1 1 d . U . . .
H47 H 0.8225 0.4652 0.4823 0.096 Uiso 1 1 calc R U . . .
C48 C 0.7473(6) 0.3748(7) 0.5131(4) 0.071(2) Uani 1 1 d . U . . .
H48 H 0.7185 0.4199 0.5292 0.085 Uiso 1 1 calc R U . . .
C49 C 0.5450(5) 0.2322(6) 0.5056(4) 0.0520(19) Uani 1 1 d . U . . .
C50 C 0.5300(6) 0.2757(7) 0.4547(4) 0.071(2) Uani 1 1 d . U . . .
H50 H 0.5749 0.3086 0.4443 0.085 Uiso 1 1 calc R U . . .
C51 C 0.4458(7) 0.2693(8) 0.4190(4) 0.084(3) Uani 1 1 d . U . . .
H51 H 0.4349 0.2988 0.3851 0.101 Uiso 1 1 calc R U . . .
C52 C 0.3810(7) 0.2206(8) 0.4339(5) 0.081(3) Uani 1 1 d . U . . .
H52 H 0.3259 0.2165 0.4100 0.097 Uiso 1 1 calc R U . . .
C53 C 0.3955(6) 0.1779(8) 0.4832(4) 0.075(3) Uani 1 1 d . U . . .
H53 H 0.3504 0.1451 0.4935 0.090 Uiso 1 1 calc R U . . .
C54 C 0.4780(6) 0.1834(7) 0.5184(4) 0.067(2) Uani 1 1 d . U . . .
H54 H 0.4878 0.1526 0.5519 0.080 Uiso 1 1 calc R U . . .
C55 C 0.6393(6) 0.3360(7) 0.5991(4) 0.059(2) Uani 1 1 d . U . . .
C56 C 0.7087(8) 0.3537(8) 0.6428(4) 0.095(3) Uani 1 1 d . U . . .
H56 H 0.7562 0.3125 0.6500 0.114 Uiso 1 1 calc R U . . .
C57 C 0.7098(9) 0.4317(9) 0.6766(5) 0.110(4) Uani 1 1 d . U . . .
H57 H 0.7582 0.4446 0.7051 0.132 Uiso 1 1 calc R U . . .
C58 C 0.6376(9) 0.4880(9) 0.6666(5) 0.103(3) Uani 1 1 d . U . . .
H58 H 0.6356 0.5379 0.6902 0.124 Uiso 1 1 calc R U . . .
C59 C 0.5687(8) 0.4744(8) 0.6235(5) 0.096(3) Uani 1 1 d . U . . .
H59 H 0.5207 0.5149 0.6173 0.115 Uiso 1 1 calc R U . . .
C60 C 0.5707(7) 0.3985(7) 0.5883(4) 0.075(2) Uani 1 1 d . U . . .
H60 H 0.5251 0.3904 0.5575 0.090 Uiso 1 1 calc R U . . .
N1 N 1.1002(4) -0.0253(5) 0.6422(2) 0.0419(14) Uani 1 1 d . U . . .
N2 N 1.1484(4) -0.1051(5) 0.6516(3) 0.0497(16) Uani 1 1 d . U . . .
N3 N 1.1283(5) -0.1503(5) 0.6925(3) 0.0584(19) Uani 1 1 d . U . . .
N4 N 1.0672(4) -0.1018(5) 0.7110(3) 0.0521(17) Uani 1 1 d . U . . .
N5 N 1.0086(4) 0.0866(5) 0.7381(2) 0.0473(15) Uani 1 1 d . U . . .
N6 N 0.8540(4) 0.1304(5) 0.6627(2) 0.0417(14) Uani 1 1 d . U . . .
N7 N 0.8023(4) 0.0117(5) 0.5710(2) 0.0375(14) Uani 1 1 d . U . . .
N8 N 0.8024(4) -0.0152(5) 0.5193(2) 0.0392(14) Uani 1 1 d . U . . .
N9 N 0.8810(4) -0.0058(4) 0.5107(2) 0.0375(14) Uani 1 1 d . U . . .
N10 N 0.9365(4) 0.0257(4) 0.5565(2) 0.0353(13) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.278(6) . ?
Ag1 N10 2.374(5) . ?
Ag1 P1 2.402(2) . ?
Ag1 N9 2.405(6) 3_756 ?
Ag2 N7 2.323(6) . ?
Ag2 P2 2.446(2) . ?
Ag2 P3 2.448(2) . ?
Ag2 N6 2.608(6) . ?
P1 C1 1.823(7) . ?
P1 C13 1.828(7) . ?
P1 C7 1.837(7) . ?
P2 C25 1.812(8) . ?
P2 C37 1.816(9) . ?
P2 C31 1.823(7) . ?
P3 C49 1.807(8) . ?
P3 C43 1.819(8) . ?
P3 C55 1.826(9) . ?
C1 C2 1.372(10) . ?
C1 C6 1.380(11) . ?
C2 C3 1.399(11) . ?
C3 C4 1.372(12) . ?
C4 C5 1.374(11) . ?
C5 C6 1.391(10) . ?
C7 C8 1.382(10) . ?
C7 C12 1.385(10) . ?
C8 C9 1.391(10) . ?
C9 C10 1.371(12) . ?
C10 C11 1.354(12) . ?
C11 C12 1.380(10) . ?
C13 C14 1.367(10) . ?
C13 C18 1.394(9) . ?
C14 C15 1.385(11) . ?
C15 C16 1.380(10) . ?
C16 C17 1.354(11) . ?
C17 C18 1.387(11) . ?
C19 N4 1.327(9) . ?
C19 N1 1.330(8) . ?
C19 C22 1.477(10) . ?
C20 N10 1.329(8) . ?
C20 N7 1.354(8) . ?
C20 C21 1.481(9) . ?
C21 N6 1.346(9) . ?
C21 C22 1.388(9) . ?
C22 N5 1.355(8) . ?
C23 N5 1.318(9) . ?
C23 C24 1.384(10) . ?
C24 N6 1.323(8) . ?
C25 C30 1.378(11) . ?
C25 C26 1.382(10) . ?
C26 C27 1.383(11) . ?
C27 C28 1.347(13) . ?
C28 C29 1.374(12) . ?
C29 C30 1.398(11) . ?
C31 C32 1.381(10) . ?
C31 C36 1.387(10) . ?
C32 C33 1.410(11) . ?
C33 C34 1.362(12) . ?
C34 C35 1.363(12) . ?
C35 C36 1.389(11) . ?
C37 C38 1.364(11) . ?
C37 C42 1.366(13) . ?
C38 C39 1.398(13) . ?
C39 C40 1.346(15) . ?
C40 C41 1.334(14) . ?
C41 C42 1.410(13) . ?
C43 C44 1.372(11) . ?
C43 C48 1.383(12) . ?
C44 C45 1.379(11) . ?
C45 C46 1.358(13) . ?
C46 C47 1.362(13) . ?
C47 C48 1.384(12) . ?
C49 C54 1.356(12) . ?
C49 C50 1.391(11) . ?
C50 C51 1.412(12) . ?
C51 C52 1.349(14) . ?
C52 C53 1.351(13) . ?
C53 C54 1.386(11) . ?
C55 C60 1.370(12) . ?
C55 C56 1.374(13) . ?
C56 C57 1.397(14) . ?
C57 C58 1.359(15) . ?
C58 C59 1.350(14) . ?
C59 C60 1.402(13) . ?
N1 N2 1.353(8) . ?
N2 N3 1.310(8) . ?
N3 N4 1.345(9) . ?
N7 N8 1.355(7) . ?
N8 N9 1.302(7) . ?
N9 N10 1.346(7) . ?
N9 Ag1 2.405(6) 3_756 ?

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
N1 Ag1 N10 81.0(2) . . ?
N1 Ag1 P1 130.69(17) . . ?
N10 Ag1 P1 123.95(15) . . ?
N1 Ag1 N9 114.8(2) . 3_756 ?
N10 Ag1 N9 99.55(18) . 3_756 ?
P1 Ag1 N9 102.78(15) . 3_756 ?
N7 Ag2 P2 113.00(16) . . ?
N7 Ag2 P3 112.25(16) . . ?
P2 Ag2 P3 134.12(7) . . ?
N7 Ag2 N6 69.5(2) . . ?
P2 Ag2 N6 98.56(14) . . ?
P3 Ag2 N6 103.77(15) . . ?
C1 P1 C13 102.8(3) . . ?
C1 P1 C7 102.5(3) . . ?
C13 P1 C7 105.0(3) . . ?
C1 P1 Ag1 116.0(3) . . ?
C13 P1 Ag1 116.3(2) . . ?
C7 P1 Ag1 112.7(3) . . ?
C25 P2 C37 102.8(4) . . ?
C25 P2 C31 106.2(4) . . ?
C37 P2 C31 104.4(4) . . ?
C25 P2 Ag2 119.4(3) . . ?
C37 P2 Ag2 107.8(3) . . ?
C31 P2 Ag2 114.6(3) . . ?
C49 P3 C43 105.9(4) . . ?
C49 P3 C55 104.6(4) . . ?
C43 P3 C55 102.9(4) . . ?
C49 P3 Ag2 115.6(3) . . ?
C43 P3 Ag2 113.4(3) . . ?
C55 P3 Ag2 113.3(3) . . ?
C2 C1 C6 119.8(7) . . ?
C2 C1 P1 116.4(6) . . ?
C6 C1 P1 123.8(6) . . ?
C1 C2 C3 120.4(8) . . ?
C4 C3 C2 119.9(8) . . ?
C3 C4 C5 119.3(8) . . ?
C4 C5 C6 121.2(9) . . ?
C1 C6 C5 119.2(8) . . ?
C8 C7 C12 119.2(7) . . ?
C8 C7 P1 123.4(6) . . ?
C12 C7 P1 117.4(6) . . ?
C7 C8 C9 119.8(8) . . ?
C10 C9 C8 120.3(9) . . ?
C11 C10 C9 119.6(8) . . ?
C10 C11 C12 121.5(9) . . ?
C11 C12 C7 119.5(8) . . ?
C14 C13 C18 118.6(7) . . ?
C14 C13 P1 124.8(6) . . ?
C18 C13 P1 116.5(6) . . ?
C13 C14 C15 120.8(8) . . ?
C16 C15 C14 120.0(9) . . ?
C17 C16 C15 119.9(8) . . ?
C16 C17 C18 120.4(8) . . ?
C17 C18 C13 120.3(8) . . ?
N4 C19 N1 112.0(7) . . ?
N4 C19 C22 121.8(6) . . ?
N1 C19 C22 126.2(7) . . ?
N10 C20 N7 111.6(6) . . ?
N10 C20 C21 128.2(6) . . ?
N7 C20 C21 120.1(6) . . ?
N6 C21 C22 120.8(6) . . ?
N6 C21 C20 113.8(6) . . ?
C22 C21 C20 125.3(6) . . ?
N5 C22 C21 120.7(7) . . ?
N5 C22 C19 114.0(6) . . ?
C21 C22 C19 125.1(7) . . ?
N5 C23 C24 122.2(7) . . ?
N6 C24 C23 121.1(7) . . ?
C30 C25 C26 117.7(8) . . ?
C30 C25 P2 123.7(6) . . ?
C26 C25 P2 118.5(7) . . ?
C25 C26 C27 121.0(9) . . ?
C28 C27 C26 120.7(9) . . ?
C27 C28 C29 120.2(10) . . ?
C28 C29 C30 119.2(9) . . ?
C25 C30 C29 121.2(9) . . ?
C32 C31 C36 119.4(8) . . ?
C32 C31 P2 123.6(7) . . ?
C36 C31 P2 116.9(6) . . ?
C31 C32 C33 118.7(9) . . ?
C34 C33 C32 120.3(9) . . ?
C35 C34 C33 121.6(9) . . ?
C34 C35 C36 118.5(9) . . ?
C31 C36 C35 121.4(8) . . ?
C38 C37 C42 118.4(9) . . ?
C38 C37 P2 122.6(7) . . ?
C42 C37 P2 118.1(8) . . ?
C37 C38 C39 119.8(10) . . ?
C40 C39 C38 120.7(12) . . ?
C41 C40 C39 120.4(12) . . ?
C40 C41 C42 119.5(12) . . ?
C37 C42 C41 120.5(11) . . ?
C44 C43 C48 118.1(9) . . ?
C44 C43 P3 118.5(7) . . ?
C48 C43 P3 123.5(7) . . ?
C43 C44 C45 122.0(9) . . ?
C46 C45 C44 119.1(10) . . ?
C45 C46 C47 120.3(10) . . ?
C46 C47 C48 120.8(10) . . ?
C43 C48 C47 119.8(10) . . ?
C54 C49 C50 118.2(9) . . ?
C54 C49 P3 119.1(7) . . ?
C50 C49 P3 122.8(7) . . ?
C49 C50 C51 119.1(10) . . ?
C52 C51 C50 120.4(11) . . ?
C51 C52 C53 120.6(10) . . ?
C52 C53 C54 119.5(11) . . ?
C49 C54 C53 122.2(10) . . ?
C60 C55 C56 118.4(10) . . ?
C60 C55 P3 123.8(8) . . ?
C56 C55 P3 117.6(8) . . ?
C55 C56 C57 121.8(11) . . ?
C58 C57 C56 117.6(12) . . ?
C59 C58 C57 122.5(12) . . ?
C58 C59 C60 119.0(12) . . ?
C55 C60 C59 120.4(10) . . ?
C19 N1 N2 104.7(6) . . ?
C19 N1 Ag1 126.9(5) . . ?
N2 N1 Ag1 127.5(5) . . ?
N3 N2 N1 108.9(6) . . ?
N2 N3 N4 109.7(7) . . ?
C19 N4 N3 104.7(6) . . ?
C23 N5 C22 117.1(7) . . ?
C24 N6 C21 117.8(6) . . ?
C24 N6 Ag2 125.4(5) . . ?
C21 N6 Ag2 110.3(5) . . ?
C20 N7 N8 103.7(5) . . ?
C20 N7 Ag2 116.3(5) . . ?
N8 N7 Ag2 130.4(4) . . ?
N9 N8 N7 109.9(5) . . ?
N8 N9 N10 109.8(5) . . ?
N8 N9 Ag1 119.7(4) . 3_756 ?
N10 N9 Ag1 128.9(4) . 3_756 ?
C20 N10 N9 104.9(5) . . ?
C20 N10 Ag1 125.5(5) . . ?
N9 N10 Ag1 129.1(4) . . ?

_refine_diff_density_max         0.666
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_exp_7222
_database_code_depnum_ccdc_archive 'CCDC 1577076'
_audit_update_record             
;
2018-11-22 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H70 Ag2 B2 F8 N4 P4'
_chemical_formula_weight         1672.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -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'

_cell_length_a                   17.9776(8)
_cell_length_b                   10.6403(4)
_cell_length_c                   21.1006(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.053(5)
_cell_angle_gamma                90
_cell_volume                     3947.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4287
_cell_measurement_theta_min      4.2740
_cell_measurement_theta_max      69.6680

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             1700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    5.293
_shelx_estimated_absorpt_T_min   0.677
_shelx_estimated_absorpt_T_max   0.708
_exptl_absorpt_correction_T_min  0.40321
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28302
_diffrn_reflns_av_unetI/netI     0.1349
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.513
_diffrn_reflns_theta_max         67.224
_diffrn_reflns_theta_full        67.224
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_point_group_measured_fraction_full 0.872
_reflns_number_total             12329
_reflns_number_gt                6613
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.743
_reflns_Friedel_fraction_max     0.744
_reflns_Friedel_fraction_full    0.744

_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0506P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00023(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1490 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(10)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         12329
_refine_ls_number_parameters     966
_refine_ls_number_restraints     2974
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.1801
_refine_ls_wR_factor_gt          0.1365
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      0.951
_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
Ag1 Ag 0.01563(6) 0.30383(12) 0.10443(5) 0.0612(4) Uani 1 1 d . U . . .
Ag2 Ag 0.43344(6) 0.30464(12) 0.09939(5) 0.0617(4) Uani 1 1 d . U . . .
B1 B 0.287(3) 0.287(3) 0.5016(16) 0.115(6) Uani 1 1 d . U . . .
B2 B 0.865(2) 0.017(4) 0.2543(17) 0.115(7) Uani 1 1 d . U . . .
F1 F 0.260(2) 0.382(4) 0.454(2) 0.130(8) Uani 0.5 1 d . U P A 1
F1' F 0.291(3) 0.352(5) 0.451(2) 0.149(9) Uani 0.5 1 d . U P A 2
F2 F 0.2223(11) 0.2735(16) 0.5227(8) 0.165(5) Uani 1 1 d . U . . .
F3 F 0.3385(11) 0.3365(14) 0.5503(7) 0.157(6) Uani 1 1 d . U . . .
F4 F 0.3111(12) 0.1761(15) 0.4870(9) 0.184(6) Uani 1 1 d . U . . .
F5 F 0.8773(9) 0.0926(14) 0.2042(7) 0.138(5) Uani 1 1 d . U . . .
F6 F 0.8298(11) -0.0874(16) 0.2248(8) 0.182(6) Uani 1 1 d . U . . .
F7 F 0.8250(9) 0.0741(18) 0.2890(8) 0.171(6) Uani 1 1 d . U . . .
F8 F 0.9321(8) -0.0147(15) 0.2905(7) 0.142(5) Uani 1 1 d . U . . .
N1 N 0.0986(8) 0.1803(12) 0.1836(7) 0.061(3) Uani 1 1 d . U . . .
N2 N 0.1532(8) 0.3512(14) 0.1041(7) 0.066(3) Uani 1 1 d . U . . .
N3 N 0.3865(8) 0.1142(13) 0.1393(6) 0.062(3) Uani 1 1 d . U . . .
N4 N 0.2947(8) 0.3019(13) 0.0730(7) 0.062(3) Uani 1 1 d . U . . .
P1 P -0.0259(3) 0.4596(4) 0.1747(2) 0.0616(11) Uani 1 1 d . U . . .
P2 P -0.0276(3) 0.2046(4) -0.0005(2) 0.0624(11) Uani 1 1 d . U . . .
P3 P 0.4980(3) 0.2701(5) 0.0115(2) 0.0651(12) Uani 1 1 d . U . . .
P4 P 0.4758(3) 0.4214(4) 0.2013(2) 0.0641(11) Uani 1 1 d . U . . .
C1 C -0.1269(6) 0.4915(14) 0.1553(9) 0.073(3) Uani 1 1 d D U . . .
C2 C -0.1739(8) 0.3925(13) 0.1324(10) 0.089(4) Uani 1 1 d D U . . .
H2 H -0.153709 0.312809 0.129515 0.107 Uiso 1 1 calc R U . . .
C3 C -0.2510(8) 0.4118(15) 0.1138(11) 0.103(5) Uani 1 1 d D U . . .
H3 H -0.282589 0.345706 0.096323 0.124 Uiso 1 1 calc R U . . .
C4 C -0.2814(7) 0.5266(16) 0.1207(9) 0.096(5) Uani 1 1 d D U . . .
H4 H -0.333618 0.538740 0.108267 0.115 Uiso 1 1 calc R U . . .
C5 C -0.2351(8) 0.6248(14) 0.1460(10) 0.095(5) Uani 1 1 d D U . . .
H5 H -0.255857 0.703018 0.151600 0.114 Uiso 1 1 calc R U . . .
C6 C -0.1579(8) 0.6066(13) 0.1631(9) 0.080(4) Uani 1 1 d D U . . .
H6 H -0.126391 0.673045 0.180131 0.096 Uiso 1 1 calc R U . . .
C7 C -0.0009(12) 0.4264(19) 0.2611(9) 0.078(3) Uani 1 1 d . U . . .
C8 C -0.0544(13) 0.388(2) 0.2947(11) 0.101(4) Uani 1 1 d . U . . .
H8 H -0.105801 0.386473 0.275129 0.122 Uiso 1 1 calc R U . . .
C9 C -0.0289(15) 0.351(2) 0.3608(12) 0.121(5) Uani 1 1 d . U . . .
H9 H -0.063385 0.320055 0.384319 0.145 Uiso 1 1 calc R U . . .
C10 C 0.0452(15) 0.361(2) 0.3886(12) 0.108(5) Uani 1 1 d . U . . .
H10 H 0.060600 0.340187 0.432222 0.130 Uiso 1 1 calc R U . . .
C11 C 0.0956(15) 0.396(2) 0.3578(11) 0.099(4) Uani 1 1 d . U . . .
H11 H 0.146428 0.401503 0.378771 0.119 Uiso 1 1 calc R U . . .
C12 C 0.0736(12) 0.4273(18) 0.2932(10) 0.084(4) Uani 1 1 d . U . . .
H12 H 0.110756 0.449630 0.270559 0.101 Uiso 1 1 calc R U . . .
C13 C 0.0186(11) 0.6110(17) 0.1693(10) 0.075(3) Uani 1 1 d . U . . .
C14 C 0.0251(12) 0.6993(18) 0.2195(10) 0.085(4) Uani 1 1 d . U . . .
H14 H 0.006795 0.680772 0.256523 0.102 Uiso 1 1 calc R U . . .
C15 C 0.0589(14) 0.814(2) 0.2135(12) 0.101(5) Uani 1 1 d . U . . .
H15 H 0.061077 0.875389 0.245358 0.122 Uiso 1 1 calc R U . . .
C16 C 0.0880(13) 0.837(2) 0.1622(12) 0.104(5) Uani 1 1 d . U . . .
H16 H 0.113027 0.912893 0.160759 0.125 Uiso 1 1 calc R U . . .
C17 C 0.0843(13) 0.756(2) 0.1108(12) 0.101(5) Uani 1 1 d . U . . .
H17 H 0.104603 0.777646 0.075172 0.121 Uiso 1 1 calc R U . . .
C18 C 0.0474(11) 0.6371(19) 0.1145(10) 0.083(4) Uani 1 1 d . U . . .
H18 H 0.043003 0.578977 0.081001 0.099 Uiso 1 1 calc R U . . .
C19 C -0.0664(11) 0.0541(17) 0.0057(9) 0.076(3) Uani 1 1 d . U . . .
C20 C -0.0931(13) -0.0240(19) -0.0474(10) 0.090(4) Uani 1 1 d . U . . .
H20 H -0.088481 0.001145 -0.088616 0.108 Uiso 1 1 calc R U . . .
C21 C -0.1268(14) -0.140(2) -0.0389(11) 0.102(5) Uani 1 1 d . U . . .
H21 H -0.145278 -0.190051 -0.074946 0.123 Uiso 1 1 calc R U . . .
C22 C -0.1328(14) -0.181(2) 0.0201(11) 0.094(5) Uani 1 1 d . U . . .
H22 H -0.152712 -0.259793 0.025304 0.112 Uiso 1 1 calc R U . . .
C23 C -0.1093(12) -0.1042(19) 0.0719(10) 0.093(5) Uani 1 1 d . U . . .
H23 H -0.114127 -0.130093 0.112933 0.112 Uiso 1 1 calc R U . . .
C24 C -0.0785(11) 0.0114(17) 0.0637(9) 0.077(4) Uani 1 1 d . U . . .
H24 H -0.065169 0.063429 0.099719 0.092 Uiso 1 1 calc R U . . .
C25 C -0.0964(14) 0.2938(19) -0.0571(11) 0.084(4) Uani 1 1 d . U . . .
C26 C -0.1203(13) 0.257(2) -0.1215(10) 0.094(4) Uani 1 1 d . U . . .
H26 H -0.097489 0.188552 -0.136838 0.113 Uiso 1 1 calc R U . . .
C27 C -0.1780(14) 0.323(2) -0.1639(12) 0.116(6) Uani 1 1 d . U . . .
H27 H -0.196369 0.293897 -0.205858 0.139 Uiso 1 1 calc R U . . .
C28 C -0.2075(15) 0.433(2) -0.1416(12) 0.125(6) Uani 1 1 d . U . . .
H28 H -0.244168 0.478828 -0.169684 0.150 Uiso 1 1 calc R U . . .
C29 C -0.1830(14) 0.473(2) -0.0786(12) 0.124(6) Uani 1 1 d . U . . .
H29 H -0.202830 0.545176 -0.063746 0.149 Uiso 1 1 calc R U . . .
C30 C -0.1270(12) 0.401(2) -0.0372(10) 0.100(5) Uani 1 1 d . U . . .
H30 H -0.110261 0.427377 0.005414 0.119 Uiso 1 1 calc R U . . .
C31 C 0.0511(11) 0.1776(18) -0.0385(8) 0.072(3) Uani 1 1 d . U . . .
C32 C 0.0705(12) 0.2630(19) -0.0820(9) 0.083(4) Uani 1 1 d . U . . .
H32 H 0.037868 0.329594 -0.096610 0.100 Uiso 1 1 calc R U . . .
C33 C 0.1402(13) 0.250(2) -0.1048(10) 0.096(4) Uani 1 1 d . U . . .
H33 H 0.151897 0.306994 -0.134853 0.115 Uiso 1 1 calc R U . . .
C34 C 0.1883(13) 0.156(2) -0.0823(10) 0.091(4) Uani 1 1 d . U . . .
H34 H 0.235867 0.152471 -0.093030 0.109 Uiso 1 1 calc R U . . .
C35 C 0.1672(12) 0.064(2) -0.0434(9) 0.091(4) Uani 1 1 d . U . . .
H35 H 0.196943 -0.007201 -0.032016 0.110 Uiso 1 1 calc R U . . .
C36 C 0.0988(11) 0.0815(19) -0.0213(9) 0.081(4) Uani 1 1 d . U . . .
H36 H 0.086188 0.022088 0.007011 0.098 Uiso 1 1 calc R U . . .
C37 C 0.0736(11) 0.1357(17) 0.2337(9) 0.072(3) Uani 1 1 d . U . . .
H37 H 0.022013 0.118176 0.228657 0.087 Uiso 1 1 calc R U . . .
C38 C 0.1212(11) 0.1138(17) 0.2938(9) 0.075(4) Uani 1 1 d . U . . .
H38 H 0.101982 0.080059 0.327725 0.090 Uiso 1 1 calc R U . . .
C39 C 0.1976(11) 0.1433(17) 0.3020(9) 0.074(4) Uani 1 1 d . U . . .
H39 H 0.230602 0.132976 0.341873 0.089 Uiso 1 1 calc R U . . .
C40 C 0.2232(11) 0.1888(16) 0.2488(9) 0.069(3) Uani 1 1 d . U . . .
H40 H 0.274426 0.207945 0.252445 0.083 Uiso 1 1 calc R U . . .
C41 C 0.1737(10) 0.2053(15) 0.1918(8) 0.060(3) Uani 1 1 d . U . . .
C42 C 0.1972(10) 0.2586(17) 0.1353(9) 0.065(3) Uani 1 1 d . U . . .
C43 C 0.1790(10) 0.4131(17) 0.0570(9) 0.074(3) Uani 1 1 d . U . . .
H43 H 0.146854 0.470261 0.031463 0.089 Uiso 1 1 calc R U . . .
C44 C 0.2506(10) 0.3953(16) 0.0453(9) 0.067(3) Uani 1 1 d . U . . .
H44 H 0.268590 0.449627 0.017367 0.081 Uiso 1 1 calc R U . . .
C45 C 0.2666(10) 0.2298(15) 0.1159(8) 0.062(3) Uani 1 1 d . U . . .
C46 C 0.3105(10) 0.1098(16) 0.1345(8) 0.059(3) Uani 1 1 d . U . . .
C47 C 0.2730(11) -0.0009(16) 0.1387(8) 0.069(3) Uani 1 1 d . U . . .
H47 H 0.220493 -0.000436 0.135023 0.082 Uiso 1 1 calc R U . . .
C48 C 0.3119(11) -0.1125(17) 0.1484(8) 0.069(4) Uani 1 1 d . U . . .
H48 H 0.287100 -0.189015 0.149025 0.083 Uiso 1 1 calc R U . . .
C49 C 0.3887(11) -0.1047(17) 0.1570(9) 0.072(4) Uani 1 1 d . U . . .
H49 H 0.418376 -0.176201 0.167719 0.087 Uiso 1 1 calc R U . . .
C50 C 0.4226(11) 0.0085(16) 0.1500(8) 0.070(3) Uani 1 1 d . U . . .
H50 H 0.474965 0.009416 0.153069 0.083 Uiso 1 1 calc R U . . .
C51 C 0.4477(11) 0.1883(19) -0.0609(9) 0.077(3) Uani 1 1 d . U . . .
C52 C 0.4185(12) 0.0692(19) -0.0556(10) 0.084(4) Uani 1 1 d . U . . .
H52 H 0.423468 0.032517 -0.014944 0.101 Uiso 1 1 calc R U . . .
C53 C 0.3829(12) 0.006(2) -0.1088(10) 0.094(5) Uani 1 1 d . U . . .
H53 H 0.364534 -0.074721 -0.104209 0.112 Uiso 1 1 calc R U . . .
C54 C 0.3734(12) 0.058(2) -0.1699(10) 0.093(5) Uani 1 1 d . U . . .
H54 H 0.349730 0.012875 -0.206234 0.111 Uiso 1 1 calc R U . . .
C55 C 0.3996(12) 0.180(2) -0.1762(10) 0.092(5) Uani 1 1 d . U . . .
H55 H 0.391452 0.218398 -0.216519 0.110 Uiso 1 1 calc R U . . .
C56 C 0.4378(12) 0.241(2) -0.1216(9) 0.086(4) Uani 1 1 d . U . . .
H56 H 0.457435 0.320987 -0.125856 0.104 Uiso 1 1 calc R U . . .
C57 C 0.5818(11) 0.171(2) 0.0384(10) 0.085(4) Uani 1 1 d . U . . .
C58 C 0.6153(13) 0.119(2) -0.0058(11) 0.101(4) Uani 1 1 d . U . . .
H58 H 0.596360 0.130645 -0.049905 0.121 Uiso 1 1 calc R U . . .
C59 C 0.6837(14) 0.042(2) 0.0183(12) 0.123(5) Uani 1 1 d . U . . .
H59 H 0.708613 0.002700 -0.010608 0.147 Uiso 1 1 calc R U . . .
C60 C 0.7095(15) 0.030(2) 0.0827(13) 0.120(5) Uani 1 1 d . U . . .
H60 H 0.752777 -0.017718 0.098040 0.144 Uiso 1 1 calc R U . . .
C61 C 0.6739(13) 0.087(2) 0.1255(12) 0.110(5) Uani 1 1 d . U . . .
H61 H 0.692293 0.076179 0.169789 0.132 Uiso 1 1 calc R U . . .
C62 C 0.6101(12) 0.160(2) 0.1034(10) 0.087(4) Uani 1 1 d . U . . .
H62 H 0.586556 0.201113 0.132770 0.105 Uiso 1 1 calc R U . . .
C63 C 0.5295(12) 0.420(2) -0.0170(9) 0.083(3) Uani 1 1 d . U . . .
C64 C 0.5954(12) 0.434(2) -0.0379(9) 0.097(4) Uani 1 1 d . U . . .
H64 H 0.627411 0.366089 -0.040176 0.117 Uiso 1 1 calc R U . . .
C65 C 0.6138(15) 0.560(2) -0.0567(11) 0.111(5) Uani 1 1 d . U . . .
H65 H 0.657733 0.572469 -0.072482 0.134 Uiso 1 1 calc R U . . .
C66 C 0.5684(15) 0.658(3) -0.0516(11) 0.114(5) Uani 1 1 d . U . . .
H66 H 0.583445 0.737632 -0.061678 0.136 Uiso 1 1 calc R U . . .
C67 C 0.5035(15) 0.645(2) -0.0328(10) 0.110(5) Uani 1 1 d . U . . .
H67 H 0.471379 0.712793 -0.031266 0.132 Uiso 1 1 calc R U . . .
C68 C 0.4847(13) 0.521(2) -0.0150(9) 0.091(4) Uani 1 1 d . U . . .
H68 H 0.439258 0.509891 -0.001290 0.109 Uiso 1 1 calc R U . . .
C69 C 0.3983(11) 0.4582(17) 0.2403(9) 0.069(3) Uani 1 1 d . U . . .
C70 C 0.3989(12) 0.4366(17) 0.3050(9) 0.080(4) Uani 1 1 d . U . . .
H70 H 0.440742 0.399675 0.331956 0.096 Uiso 1 1 calc R U . . .
C71 C 0.3337(13) 0.472(2) 0.3292(11) 0.096(5) Uani 1 1 d . U . . .
H71 H 0.331775 0.454059 0.371903 0.115 Uiso 1 1 calc R U . . .
C72 C 0.2757(12) 0.5316(19) 0.2919(11) 0.088(4) Uani 1 1 d . U . . .
H72 H 0.235267 0.557349 0.309902 0.105 Uiso 1 1 calc R U . . .
C73 C 0.2734(11) 0.5554(18) 0.2294(10) 0.084(4) Uani 1 1 d . U . . .
H73 H 0.231219 0.595175 0.204483 0.101 Uiso 1 1 calc R U . . .
C74 C 0.3338(10) 0.5210(17) 0.2014(9) 0.074(3) Uani 1 1 d . U . . .
H74 H 0.332574 0.538395 0.157988 0.089 Uiso 1 1 calc R U . . .
C75 C 0.5267(10) 0.5710(17) 0.2074(9) 0.071(3) Uani 1 1 d . U . . .
C76 C 0.5606(11) 0.6202(19) 0.2665(10) 0.084(4) Uani 1 1 d . U . . .
H76 H 0.558313 0.577530 0.304525 0.101 Uiso 1 1 calc R U . . .
C77 C 0.5993(13) 0.737(2) 0.2690(11) 0.093(5) Uani 1 1 d . U . . .
H77 H 0.619633 0.773614 0.308923 0.112 Uiso 1 1 calc R U . . .
C78 C 0.6066(12) 0.795(2) 0.2143(11) 0.088(5) Uani 1 1 d . U . . .
H78 H 0.633721 0.869989 0.216459 0.105 Uiso 1 1 calc R U . . .
C79 C 0.5750(12) 0.746(2) 0.1563(11) 0.088(5) Uani 1 1 d . U . . .
H79 H 0.580405 0.786785 0.118628 0.106 Uiso 1 1 calc R U . . .
C80 C 0.5343(11) 0.6334(18) 0.1518(10) 0.079(4) Uani 1 1 d . U . . .
H80 H 0.512268 0.600579 0.111359 0.095 Uiso 1 1 calc R U . . .
C81 C 0.5411(13) 0.3136(19) 0.2543(10) 0.073(3) Uani 1 1 d . U . . .
C82 C 0.5123(13) 0.2045(19) 0.2761(9) 0.086(4) Uani 1 1 d . U . . .
H82 H 0.460142 0.189757 0.268254 0.103 Uiso 1 1 calc R U . . .
C83 C 0.5620(14) 0.120(2) 0.3092(10) 0.100(5) Uani 1 1 d . U . . .
H83 H 0.543544 0.050700 0.327808 0.120 Uiso 1 1 calc R U . . .
C84 C 0.6409(14) 0.135(2) 0.3160(10) 0.100(5) Uani 1 1 d . U . . .
H84 H 0.674241 0.074435 0.337471 0.120 Uiso 1 1 calc R U . . .
C85 C 0.6673(14) 0.237(2) 0.2911(11) 0.102(5) Uani 1 1 d . U . . .
H85 H 0.719393 0.247532 0.294596 0.123 Uiso 1 1 calc R U . . .
C86 C 0.6175(12) 0.327(2) 0.2602(9) 0.082(4) Uani 1 1 d . U . . .
H86 H 0.636317 0.398367 0.243128 0.098 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.388(13) . ?
Ag1 P2 2.429(5) . ?
Ag1 P1 2.443(5) . ?
Ag1 N2 2.526(15) . ?
Ag2 P3 2.413(5) . ?
Ag2 N3 2.414(14) . ?
Ag2 N4 2.439(14) . ?
Ag2 P4 2.463(5) . ?
B1 F1' 1.29(5) . ?
B1 F4 1.31(3) . ?
B1 F3 1.34(4) . ?
B1 F2 1.34(4) . ?
B1 F1 1.44(5) . ?
B2 F7 1.28(3) . ?
B2 F8 1.33(3) . ?
B2 F6 1.36(4) . ?
B2 F5 1.38(4) . ?
N1 C37 1.32(2) . ?
N1 C41 1.35(2) . ?
N2 C42 1.35(2) . ?
N2 C43 1.35(2) . ?
N3 C50 1.294(19) . ?
N3 C46 1.349(19) . ?
N4 C44 1.328(19) . ?
N4 C45 1.36(2) . ?
P1 C1 1.809(12) . ?
P1 C13 1.813(18) . ?
P1 C7 1.82(2) . ?
P2 C19 1.763(19) . ?
P2 C31 1.789(19) . ?
P2 C25 1.80(2) . ?
P3 C51 1.825(19) . ?
P3 C57 1.83(2) . ?
P3 C63 1.83(2) . ?
P4 C69 1.802(18) . ?
P4 C75 1.827(19) . ?
P4 C81 1.84(2) . ?
C1 C6 1.370(10) . ?
C1 C2 1.373(11) . ?
C2 C3 1.374(11) . ?
C3 C4 1.359(11) . ?
C4 C5 1.372(11) . ?
C5 C6 1.372(11) . ?
C7 C12 1.37(2) . ?
C7 C8 1.37(3) . ?
C8 C9 1.43(3) . ?
C9 C10 1.34(3) . ?
C10 C11 1.28(3) . ?
C11 C12 1.38(3) . ?
C13 C18 1.39(2) . ?
C13 C14 1.40(2) . ?
C14 C15 1.38(3) . ?
C15 C16 1.32(3) . ?
C16 C17 1.37(3) . ?
C17 C18 1.44(3) . ?
C19 C24 1.37(2) . ?
C19 C20 1.40(2) . ?
C20 C21 1.40(3) . ?
C21 C22 1.34(3) . ?
C22 C23 1.36(3) . ?
C23 C24 1.38(2) . ?
C25 C30 1.37(3) . ?
C25 C26 1.39(3) . ?
C26 C27 1.40(3) . ?
C27 C28 1.40(3) . ?
C28 C29 1.38(3) . ?
C29 C30 1.41(3) . ?
C31 C36 1.33(2) . ?
C31 C32 1.39(2) . ?
C32 C33 1.44(3) . ?
C33 C34 1.35(3) . ?
C34 C35 1.38(3) . ?
C35 C36 1.42(2) . ?
C37 C38 1.39(2) . ?
C38 C39 1.38(2) . ?
C39 C40 1.39(2) . ?
C40 C41 1.35(2) . ?
C41 C42 1.46(2) . ?
C42 C45 1.43(2) . ?
C43 C44 1.37(2) . ?
C45 C46 1.51(2) . ?
C46 C47 1.37(2) . ?
C47 C48 1.37(2) . ?
C48 C49 1.36(2) . ?
C49 C50 1.37(2) . ?
C51 C56 1.38(2) . ?
C51 C52 1.38(2) . ?
C52 C53 1.35(2) . ?
C53 C54 1.38(2) . ?
C54 C55 1.39(2) . ?
C55 C56 1.38(2) . ?
C57 C58 1.33(3) . ?
C57 C62 1.37(2) . ?
C58 C59 1.48(3) . ?
C59 C60 1.35(3) . ?
C60 C61 1.35(3) . ?
C61 C62 1.39(3) . ?
C63 C68 1.35(3) . ?
C63 C64 1.36(3) . ?
C64 C65 1.45(3) . ?
C65 C66 1.34(3) . ?
C66 C67 1.32(3) . ?
C67 C68 1.43(3) . ?
C69 C70 1.38(2) . ?
C69 C74 1.44(2) . ?
C70 C71 1.43(3) . ?
C71 C72 1.33(3) . ?
C72 C73 1.34(3) . ?
C73 C74 1.39(2) . ?
C75 C76 1.37(2) . ?
C75 C80 1.38(2) . ?
C76 C77 1.42(3) . ?
C77 C78 1.34(3) . ?
C78 C79 1.35(3) . ?
C79 C80 1.39(3) . ?
C81 C86 1.36(3) . ?
C81 C82 1.39(3) . ?
C82 C83 1.35(3) . ?
C83 C84 1.40(3) . ?
C84 C85 1.34(3) . ?
C85 C86 1.38(3) . ?

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
N1 Ag1 P2 115.6(3) . . ?
N1 Ag1 P1 100.0(3) . . ?
P2 Ag1 P1 140.20(16) . . ?
N1 Ag1 N2 69.1(5) . . ?
P2 Ag1 N2 102.2(3) . . ?
P1 Ag1 N2 106.8(3) . . ?
P3 Ag2 N3 113.6(3) . . ?
P3 Ag2 N4 117.1(4) . . ?
N3 Ag2 N4 69.8(5) . . ?
P3 Ag2 P4 129.63(16) . . ?
N3 Ag2 P4 100.7(3) . . ?
N4 Ag2 P4 108.7(4) . . ?
F1' B1 F4 103(3) . . ?
F1' B1 F3 106(4) . . ?
F4 B1 F3 109(4) . . ?
F1' B1 F2 122(4) . . ?
F4 B1 F2 109(3) . . ?
F3 B1 F2 107(2) . . ?
F4 B1 F1 124(3) . . ?
F3 B1 F1 110(3) . . ?
F2 B1 F1 96(3) . . ?
F7 B2 F8 110(3) . . ?
F7 B2 F6 113(3) . . ?
F8 B2 F6 109(3) . . ?
F7 B2 F5 111(3) . . ?
F8 B2 F5 108(3) . . ?
F6 B2 F5 105(3) . . ?
C37 N1 C41 117.9(16) . . ?
C37 N1 Ag1 119.4(12) . . ?
C41 N1 Ag1 116.3(11) . . ?
C42 N2 C43 117.4(16) . . ?
C42 N2 Ag1 109.1(12) . . ?
C43 N2 Ag1 125.8(12) . . ?
C50 N3 C46 116.5(16) . . ?
C50 N3 Ag2 126.2(12) . . ?
C46 N3 Ag2 115.1(11) . . ?
C44 N4 C45 116.4(16) . . ?
C44 N4 Ag2 125.4(11) . . ?
C45 N4 Ag2 111.0(11) . . ?
C1 P1 C13 104.7(8) . . ?
C1 P1 C7 106.9(9) . . ?
C13 P1 C7 102.4(9) . . ?
C1 P1 Ag1 114.2(5) . . ?
C13 P1 Ag1 111.7(7) . . ?
C7 P1 Ag1 115.7(6) . . ?
C19 P2 C31 104.4(9) . . ?
C19 P2 C25 107.4(10) . . ?
C31 P2 C25 106.6(10) . . ?
C19 P2 Ag1 112.6(7) . . ?
C31 P2 Ag1 110.3(6) . . ?
C25 P2 Ag1 114.9(7) . . ?
C51 P3 C57 102.6(10) . . ?
C51 P3 C63 105.9(9) . . ?
C57 P3 C63 108.1(10) . . ?
C51 P3 Ag2 118.8(7) . . ?
C57 P3 Ag2 110.2(7) . . ?
C63 P3 Ag2 110.5(7) . . ?
C69 P4 C75 101.7(8) . . ?
C69 P4 C81 108.3(10) . . ?
C75 P4 C81 104.7(9) . . ?
C69 P4 Ag2 112.4(6) . . ?
C75 P4 Ag2 124.0(6) . . ?
C81 P4 Ag2 104.9(7) . . ?
C6 C1 C2 119.5(9) . . ?
C6 C1 P1 123.7(10) . . ?
C2 C1 P1 116.8(10) . . ?
C1 C2 C3 119.7(9) . . ?
C4 C3 C2 120.5(9) . . ?
C3 C4 C5 120.1(9) . . ?
C6 C5 C4 119.5(9) . . ?
C1 C6 C5 120.6(9) . . ?
C12 C7 C8 118(2) . . ?
C12 C7 P1 120.5(17) . . ?
C8 C7 P1 121.5(17) . . ?
C7 C8 C9 118(2) . . ?
C10 C9 C8 119(3) . . ?
C11 C10 C9 123(3) . . ?
C10 C11 C12 119(3) . . ?
C7 C12 C11 123(2) . . ?
C18 C13 C14 120.5(18) . . ?
C18 C13 P1 118.4(15) . . ?
C14 C13 P1 121.1(16) . . ?
C15 C14 C13 119(2) . . ?
C16 C15 C14 120(2) . . ?
C15 C16 C17 125(2) . . ?
C16 C17 C18 117(2) . . ?
C13 C18 C17 118(2) . . ?
C24 C19 C20 115.4(19) . . ?
C24 C19 P2 120.5(15) . . ?
C20 C19 P2 123.8(16) . . ?
C19 C20 C21 120(2) . . ?
C22 C21 C20 121(2) . . ?
C21 C22 C23 119(2) . . ?
C22 C23 C24 120(2) . . ?
C19 C24 C23 123.6(19) . . ?
C30 C25 C26 118(2) . . ?
C30 C25 P2 119.9(18) . . ?
C26 C25 P2 122.1(17) . . ?
C25 C26 C27 121(2) . . ?
C26 C27 C28 119(2) . . ?
C29 C28 C27 121(2) . . ?
C28 C29 C30 118(2) . . ?
C25 C30 C29 123(2) . . ?
C36 C31 C32 116.5(19) . . ?
C36 C31 P2 121.7(16) . . ?
C32 C31 P2 121.5(15) . . ?
C31 C32 C33 121(2) . . ?
C34 C33 C32 119(2) . . ?
C33 C34 C35 120(2) . . ?
C34 C35 C36 118(2) . . ?
C31 C36 C35 124(2) . . ?
N1 C37 C38 122.8(19) . . ?
C39 C38 C37 118.7(19) . . ?
C38 C39 C40 117.9(19) . . ?
C41 C40 C39 119.9(19) . . ?
C40 C41 N1 122.9(17) . . ?
C40 C41 C42 122.0(17) . . ?
N1 C41 C42 115.1(16) . . ?
N2 C42 C45 118.5(17) . . ?
N2 C42 C41 116.3(16) . . ?
C45 C42 C41 124.8(17) . . ?
N2 C43 C44 122.9(17) . . ?
N4 C44 C43 121.3(17) . . ?
N4 C45 C42 122.6(16) . . ?
N4 C45 C46 113.8(15) . . ?
C42 C45 C46 123.2(16) . . ?
N3 C46 C47 121.9(16) . . ?
N3 C46 C45 117.2(15) . . ?
C47 C46 C45 120.5(16) . . ?
C46 C47 C48 120.7(18) . . ?
C49 C48 C47 116.1(18) . . ?
C48 C49 C50 120.1(18) . . ?
N3 C50 C49 124.3(18) . . ?
C56 C51 C52 118.2(18) . . ?
C56 C51 P3 121.9(16) . . ?
C52 C51 P3 119.9(15) . . ?
C53 C52 C51 121(2) . . ?
C52 C53 C54 121(2) . . ?
C53 C54 C55 119(2) . . ?
C56 C55 C54 119(2) . . ?
C51 C56 C55 122(2) . . ?
C58 C57 C62 123(2) . . ?
C58 C57 P3 119.0(17) . . ?
C62 C57 P3 118.2(16) . . ?
C57 C58 C59 117(2) . . ?
C60 C59 C58 119(2) . . ?
C59 C60 C61 121(2) . . ?
C60 C61 C62 120(2) . . ?
C57 C62 C61 120(2) . . ?
C68 C63 C64 119(2) . . ?
C68 C63 P3 117.1(16) . . ?
C64 C63 P3 124(2) . . ?
C63 C64 C65 117(2) . . ?
C66 C65 C64 121(3) . . ?
C67 C66 C65 122(3) . . ?
C66 C67 C68 117(3) . . ?
C63 C68 C67 123(2) . . ?
C70 C69 C74 118.8(18) . . ?
C70 C69 P4 124.5(16) . . ?
C74 C69 P4 116.6(14) . . ?
C69 C70 C71 118(2) . . ?
C72 C71 C70 121(2) . . ?
C71 C72 C73 122(2) . . ?
C72 C73 C74 120(2) . . ?
C73 C74 C69 119.2(19) . . ?
C76 C75 C80 119.0(19) . . ?
C76 C75 P4 121.1(16) . . ?
C80 C75 P4 119.8(15) . . ?
C75 C76 C77 119(2) . . ?
C78 C77 C76 120(2) . . ?
C77 C78 C79 120(2) . . ?
C78 C79 C80 121(2) . . ?
C75 C80 C79 120(2) . . ?
C86 C81 C82 120(2) . . ?
C86 C81 P4 119.4(17) . . ?
C82 C81 P4 119.1(18) . . ?
C83 C82 C81 118(2) . . ?
C82 C83 C84 122(2) . . ?
C85 C84 C83 119(2) . . ?
C84 C85 C86 120(2) . . ?
C81 C86 C85 121(2) . . ?

_refine_diff_density_max         1.009
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_exp_7009
_database_code_depnum_ccdc_archive 'CCDC 1577078'
_audit_update_record             
;
2018-11-22 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C172 H136 Cl4 Cu4 N8 O16 P8'
_chemical_formula_weight         3214.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   21.5029(17)
_cell_length_b                   17.2977(8)
_cell_length_c                   23.2218(17)
_cell_angle_alpha                90
_cell_angle_beta                 114.375(9)
_cell_angle_gamma                90
_cell_volume                     7867.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6498
_cell_measurement_theta_min      3.3830
_cell_measurement_theta_max      55.0950

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             3312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.534
_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.843
_exptl_absorpt_correction_T_min  0.90273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 8.1281
_diffrn_reflns_number            40840
_diffrn_reflns_av_unetI/netI     0.1278
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.301
_diffrn_reflns_theta_max         67.246
_diffrn_reflns_theta_full        67.246
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19497
_reflns_number_gt                10060
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0782P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration ?
_refine_ls_number_reflns         19497
_refine_ls_number_parameters     2091
_refine_ls_number_restraints     6637
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_ref         0.2011
_refine_ls_wR_factor_gt          0.1552
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      0.931
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.97826(9) 0.07944(12) 0.19429(8) 0.0544(5) Uani 1 1 d . U . . .
Cu2 Cu 0.97125(9) 0.45146(11) 0.30563(9) 0.0548(6) Uani 1 1 d . U . . .
Cu3 Cu 0.52330(9) 0.37421(11) 0.68532(9) 0.0546(5) Uani 1 1 d . U . . .
Cu4 Cu 0.54732(10) 0.73240(12) 0.82165(9) 0.0613(6) Uani 1 1 d . U . . .
Cl1 Cl 0.7155(5) 0.4150(8) 0.0150(5) 0.122(3) Uani 0.75 1 d D U P A 1
Cl2 Cl 0.8146(11) 0.8882(13) 0.0009(9) 0.118(8) Uani 0.25 1 d D U P B 1
Cl3 Cl 0.2249(9) 0.1527(10) 0.4395(7) 0.094(5) Uani 0.5 1 d D U P C 1
Cl4 Cl 0.2772(8) 0.6366(10) 0.6020(8) 0.141(6) Uani 0.5 1 d D U P D 1
Cl1' Cl 0.7242(9) 0.4141(12) 0.0177(8) 0.159(6) Uani 0.5 1 d D U P E 2
Cl2' Cl 0.8203(7) 0.8891(7) 0.0051(5) 0.114(5) Uani 0.5 1 d D U P F 2
Cl3' Cl 0.2218(9) 0.1564(10) 0.4305(8) 0.099(6) Uani 0.5 1 d D U P G 2
Cl4' Cl 0.2824(7) 0.6547(10) 0.6000(8) 0.123(5) Uani 0.5 1 d D U P H 2
O1 O 0.7340(12) 0.3953(15) -0.0359(9) 0.119(6) Uani 0.5 1 d D U P A 1
O2 O 0.6693(10) 0.4789(12) -0.0044(12) 0.104(7) Uani 0.5 1 d D U P A 1
O3 O 0.6826(11) 0.3500(12) 0.0283(11) 0.115(7) Uani 0.5 1 d D U P A 1
O4 O 0.7747(9) 0.4350(13) 0.0694(8) 0.131(7) Uani 0.5 1 d D U P A 1
O5 O 0.8225(15) 0.8642(16) -0.0534(9) 0.160(9) Uani 0.5 1 d D U P B 1
O6 O 0.7703(14) 0.9528(13) -0.0136(12) 0.145(9) Uani 0.5 1 d D U P B 1
O7 O 0.7871(14) 0.8277(14) 0.0241(12) 0.143(8) Uani 0.5 1 d D U P B 1
O8 O 0.8794(11) 0.909(2) 0.0486(11) 0.140(9) Uani 0.5 1 d D U P B 1
O9 O 0.1902(14) 0.2252(11) 0.4293(11) 0.126(8) Uani 0.5 1 d D U P C 1
O10 O 0.1989(11) 0.1024(13) 0.4725(10) 0.137(8) Uani 0.5 1 d D U P C 1
O11 O 0.2124(13) 0.1198(14) 0.3796(8) 0.122(8) Uani 0.5 1 d D U P C 1
O12 O 0.2953(9) 0.1644(16) 0.4753(10) 0.127(8) Uani 0.5 1 d D U P C 1
O13 O 0.3200(12) 0.6441(18) 0.5684(12) 0.180(9) Uani 0.5 1 d D U P D 1
O14 O 0.2898(13) 0.6996(13) 0.6440(12) 0.149(8) Uani 0.5 1 d D U P D 1
O15 O 0.2942(13) 0.5666(12) 0.6367(12) 0.166(9) Uani 0.5 1 d D U P D 1
O16 O 0.2086(9) 0.6362(17) 0.5570(11) 0.138(9) Uani 0.5 1 d D U P D 1
O1' O 0.6973(12) 0.3842(17) -0.0460(8) 0.141(9) Uani 0.5 1 d D U P E 2
O2' O 0.6936(12) 0.4881(13) 0.0160(14) 0.123(8) Uani 0.5 1 d D U P E 2
O3' O 0.7074(10) 0.3629(15) 0.0572(10) 0.101(6) Uani 0.5 1 d D U P E 2
O4' O 0.7956(8) 0.4213(14) 0.0397(11) 0.118(6) Uani 0.5 1 d D U P E 2
O5' O 0.8460(13) 0.8311(11) -0.0216(11) 0.163(9) Uani 0.5 1 d D U P F 2
O6' O 0.8045(13) 0.9568(9) -0.0327(10) 0.149(9) Uani 0.5 1 d D U P F 2
O7' O 0.7605(10) 0.8634(14) 0.0108(12) 0.161(9) Uani 0.5 1 d D U P F 2
O8' O 0.8707(12) 0.9075(16) 0.0667(6) 0.126(8) Uani 0.5 1 d D U P F 2
O9' O 0.1820(13) 0.2201(12) 0.3945(10) 0.116(8) Uani 0.5 1 d D U P G 2
O10' O 0.2133(13) 0.1504(15) 0.4877(8) 0.145(8) Uani 0.5 1 d D U P G 2
O11' O 0.1964(13) 0.0876(11) 0.3947(11) 0.132(9) Uani 0.5 1 d D U P G 2
O12' O 0.2907(9) 0.1670(16) 0.4418(11) 0.116(7) Uani 0.5 1 d D U P G 2
O13' O 0.2929(12) 0.7105(12) 0.5593(10) 0.145(8) Uani 0.5 1 d D U P H 2
O14' O 0.3194(11) 0.6811(14) 0.6635(8) 0.130(7) Uani 0.5 1 d D U P H 2
O15' O 0.3106(11) 0.5822(10) 0.5944(11) 0.108(6) Uani 0.5 1 d D U P H 2
O16' O 0.2129(8) 0.6480(17) 0.5860(13) 0.155(9) Uani 0.5 1 d D U P H 2
N1 N 0.8725(5) 0.4225(7) 0.2440(5) 0.057(3) Uani 1 1 d . U . . .
N2 N 0.9822(5) 0.3350(7) 0.2840(5) 0.054(2) Uani 1 1 d . U . . .
N3 N 0.9896(6) 0.1937(6) 0.2298(5) 0.056(2) Uani 1 1 d . U . . .
N4 N 0.8860(5) 0.1295(6) 0.1347(5) 0.056(2) Uani 1 1 d . U . . .
N5 N 0.6291(5) 0.3993(7) 0.7372(5) 0.051(2) Uani 1 1 d . U . . .
N6 N 0.5192(5) 0.4880(6) 0.7115(5) 0.051(2) Uani 1 1 d . U . . .
N7 N 0.5270(6) 0.6203(7) 0.7821(5) 0.057(2) Uani 1 1 d . U . . .
N8 N 0.6427(6) 0.6804(7) 0.8654(5) 0.058(2) Uani 1 1 d . U . . .
P1 P 0.97101(18) 0.0041(2) 0.26960(17) 0.0538(10) Uani 1 1 d . U . . .
P2 P 1.04132(19) 0.0637(2) 0.13730(17) 0.0609(10) Uani 1 1 d . U . . .
P3 P 1.01699(18) 0.5199(2) 0.25027(18) 0.0570(10) Uani 1 1 d . U . . .
P4 P 0.97965(19) 0.4833(2) 0.40301(17) 0.0562(10) Uani 1 1 d . U . . .
P5 P 0.48495(18) 0.3083(2) 0.74822(17) 0.0556(10) Uani 1 1 d . U . . .
P6 P 0.50632(18) 0.3397(2) 0.58645(17) 0.0557(10) Uani 1 1 d . U . . .
P7 P 0.5023(2) 0.7627(2) 0.8910(2) 0.0683(11) Uani 1 1 d . U . . .
P8 P 0.53967(19) 0.8076(2) 0.73923(18) 0.0587(10) Uani 1 1 d . U . . .
C1 C 0.8183(7) 0.4638(9) 0.2377(7) 0.076(4) Uani 1 1 d . U . . .
H48 H 0.8229 0.5164 0.2467 0.091 Uiso 1 1 calc R U . . .
C2 C 0.7530(7) 0.4283(9) 0.2173(8) 0.083(4) Uani 1 1 d . U . . .
H47 H 0.7157 0.4585 0.2133 0.100 Uiso 1 1 calc R U . . .
C3 C 0.8649(7) 0.3467(8) 0.2285(6) 0.056(3) Uani 1 1 d . U . . .
C4 C 0.8002(7) 0.3101(9) 0.2087(6) 0.066(3) Uani 1 1 d . U . . .
H46 H 0.7958 0.2576 0.1992 0.080 Uiso 1 1 calc R U . . .
C5 C 0.7435(8) 0.3530(9) 0.2037(8) 0.080(4) Uani 1 1 d . U . . .
C6 C 0.9270(7) 0.3038(8) 0.2375(6) 0.054(3) Uani 1 1 d . U . . .
C7 C 0.9328(6) 0.2371(8) 0.2059(6) 0.049(3) Uani 1 1 d . U . . .
C8 C 1.0441(7) 0.2218(8) 0.2800(6) 0.057(3) Uani 1 1 d . U . . .
H44 H 1.0833 0.1919 0.2991 0.069 Uiso 1 1 calc R U . . .
C9 C 1.0412(7) 0.2950(8) 0.3027(6) 0.055(3) Uani 1 1 d . U . . .
H43 H 1.0811 0.3174 0.3318 0.066 Uiso 1 1 calc R U . . .
C10 C 0.8838(7) 0.2088(8) 0.1459(6) 0.057(3) Uani 1 1 d . U . . .
C11 C 0.8363(7) 0.2548(9) 0.0978(7) 0.076(3) Uani 1 1 d . U . . .
H39 H 0.8337 0.3073 0.1052 0.091 Uiso 1 1 calc R U . . .
C12 C 0.7930(8) 0.2240(10) 0.0390(8) 0.092(4) Uani 1 1 d . U . . .
C13 C 0.8448(7) 0.0993(9) 0.0795(7) 0.070(3) Uani 1 1 d . U . . .
H37 H 0.8480 0.0467 0.0730 0.084 Uiso 1 1 calc R U . . .
C14 C 0.7985(7) 0.1413(9) 0.0326(7) 0.074(4) Uani 1 1 d . U . . .
H38 H 0.7696 0.1169 -0.0045 0.088 Uiso 1 1 calc R U . . .
C15 C 1.0225(7) 0.4612(9) 0.1881(7) 0.063(3) Uani 1 1 d . U . . .
C16 C 0.9636(8) 0.4459(9) 0.1345(7) 0.083(4) Uani 1 1 d . U . . .
H80 H 0.9226 0.4689 0.1297 0.100 Uiso 1 1 calc R U . . .
C17 C 0.9652(9) 0.3958(10) 0.0870(8) 0.095(4) Uani 1 1 d . U . . .
H81 H 0.9251 0.3817 0.0530 0.113 Uiso 1 1 calc R U . . .
C18 C 1.0243(9) 0.3695(9) 0.0920(8) 0.088(4) Uani 1 1 d . U . . .
H82 H 1.0257 0.3410 0.0586 0.106 Uiso 1 1 calc R U . . .
C19 C 1.0830(9) 0.3819(10) 0.1430(8) 0.091(4) Uani 1 1 d . U . . .
H83 H 1.1232 0.3589 0.1455 0.109 Uiso 1 1 calc R U . . .
C20 C 1.0842(8) 0.4289(9) 0.1923(8) 0.081(4) Uani 1 1 d . U . . .
H84 H 1.1248 0.4387 0.2272 0.098 Uiso 1 1 calc R U . . .
C21 C 0.9666(7) 0.6034(9) 0.2096(7) 0.068(3) Uani 1 1 d . U . . .
C22 C 0.9633(8) 0.6283(9) 0.1522(8) 0.078(3) Uani 1 1 d . U . . .
H78 H 0.9868 0.6013 0.1327 0.094 Uiso 1 1 calc R U . . .
C23 C 0.9260(9) 0.6923(11) 0.1231(9) 0.101(5) Uani 1 1 d . U . . .
H77 H 0.9239 0.7082 0.0841 0.121 Uiso 1 1 calc R U . . .
C24 C 0.8917(9) 0.7331(11) 0.1520(9) 0.107(5) Uani 1 1 d . U . . .
H76 H 0.8666 0.7769 0.1329 0.128 Uiso 1 1 calc R U . . .
C25 C 0.8950(9) 0.7075(11) 0.2118(9) 0.102(5) Uani 1 1 d . U . . .
H75 H 0.8730 0.7344 0.2327 0.123 Uiso 1 1 calc R U . . .
C26 C 1.1034(7) 0.5643(10) 0.2918(8) 0.075(3) Uani 1 1 d . U . . .
C27 C 1.1337(8) 0.6068(10) 0.2583(9) 0.088(4) Uani 1 1 d . U . . .
H72 H 1.1138 0.6100 0.2144 0.105 Uiso 1 1 calc R U . . .
C28 C 1.1962(9) 0.6443(11) 0.2951(10) 0.105(5) Uani 1 1 d . U . . .
H71 H 1.2177 0.6749 0.2758 0.126 Uiso 1 1 calc R U . . .
C29 C 1.2239(9) 0.6353(11) 0.3578(10) 0.105(5) Uani 1 1 d . U . . .
H70 H 1.2652 0.6600 0.3809 0.126 Uiso 1 1 calc R U . . .
C30 C 1.1967(9) 0.5940(11) 0.3891(10) 0.113(5) Uani 1 1 d . U . . .
H69 H 1.2182 0.5894 0.4329 0.135 Uiso 1 1 calc R U . . .
C31 C 1.1342(8) 0.5570(10) 0.3544(8) 0.089(4) Uani 1 1 d . U . . .
H68 H 1.1140 0.5270 0.3753 0.106 Uiso 1 1 calc R U . . .
C32 C 0.9730(8) 0.5860(9) 0.4129(7) 0.064(3) Uani 1 1 d . U . . .
C33 C 1.0274(8) 0.6345(9) 0.4298(7) 0.070(3) Uani 1 1 d . U . . .
H50 H 1.0705 0.6132 0.4410 0.084 Uiso 1 1 calc R U . . .
C34 C 1.0215(9) 0.7143(10) 0.4312(7) 0.082(4) Uani 1 1 d . U . . .
H51 H 1.0597 0.7456 0.4415 0.099 Uiso 1 1 calc R U . . .
C35 C 0.9574(9) 0.7469(11) 0.4169(8) 0.091(4) Uani 1 1 d . U . . .
H52 H 0.9531 0.8000 0.4202 0.109 Uiso 1 1 calc R U . . .
C36 C 0.9018(10) 0.7014(11) 0.3984(8) 0.100(5) Uani 1 1 d . U . . .
H53 H 0.8583 0.7223 0.3860 0.120 Uiso 1 1 calc R U . . .
C37 C 0.9121(8) 0.6197(9) 0.3984(7) 0.080(4) Uani 1 1 d . U . . .
H54 H 0.8742 0.5878 0.3878 0.096 Uiso 1 1 calc R U . . .
C38 C 0.9163(7) 0.4412(9) 0.4262(6) 0.061(3) Uani 1 1 d . U . . .
C39 C 0.9050(8) 0.4677(10) 0.4769(7) 0.087(4) Uani 1 1 d . U . . .
H56 H 0.9282 0.5112 0.4990 0.104 Uiso 1 1 calc R U . . .
C40 C 0.8583(8) 0.4294(11) 0.4958(8) 0.094(4) Uani 1 1 d . U . . .
H57 H 0.8497 0.4487 0.5292 0.112 Uiso 1 1 calc R U . . .
C41 C 0.8259(8) 0.3639(10) 0.4649(8) 0.084(4) Uani 1 1 d . U . . .
H58 H 0.7974 0.3371 0.4791 0.101 Uiso 1 1 calc R U . . .
C42 C 0.8345(8) 0.3379(9) 0.4145(7) 0.078(4) Uani 1 1 d . U . . .
H59 H 0.8106 0.2950 0.3921 0.093 Uiso 1 1 calc R U . . .
C43 C 0.8803(7) 0.3767(9) 0.3964(7) 0.071(3) Uani 1 1 d . U . . .
H60 H 0.8869 0.3576 0.3619 0.085 Uiso 1 1 calc R U . . .
C44 C 1.0609(7) 0.4555(9) 0.4671(6) 0.060(3) Uani 1 1 d . U . . .
C45 C 1.0920(8) 0.4943(10) 0.5231(7) 0.079(4) Uani 1 1 d . U . . .
H62 H 1.0710 0.5369 0.5321 0.095 Uiso 1 1 calc R U . . .
C46 C 1.1558(8) 0.4688(10) 0.5666(8) 0.084(4) Uani 1 1 d . U . . .
H63 H 1.1799 0.4975 0.6028 0.101 Uiso 1 1 calc R U . . .
C47 C 1.1824(8) 0.4025(11) 0.5561(8) 0.086(4) Uani 1 1 d . U . . .
H64 H 1.2234 0.3847 0.5870 0.104 Uiso 1 1 calc R U . . .
C48 C 1.1521(8) 0.3607(10) 0.5025(8) 0.092(4) Uani 1 1 d . U . . .
H65 H 1.1720 0.3160 0.4954 0.111 Uiso 1 1 calc R U . . .
C49 C 1.0897(8) 0.3881(10) 0.4583(7) 0.084(4) Uani 1 1 d . U . . .
H66 H 1.0667 0.3597 0.4215 0.101 Uiso 1 1 calc R U . . .
C50 C 0.9695(7) 0.0688(9) 0.3296(7) 0.064(3) Uani 1 1 d . U . . .
C51 C 0.9079(8) 0.1087(9) 0.3198(7) 0.071(3) Uani 1 1 d . U . . .
H2 H 0.8679 0.0943 0.2858 0.085 Uiso 1 1 calc R U . . .
C52 C 0.9050(9) 0.1661(10) 0.3574(8) 0.082(4) Uani 1 1 d . U . . .
H3 H 0.8639 0.1913 0.3488 0.098 Uiso 1 1 calc R U . . .
C53 C 0.9634(9) 0.1875(9) 0.4094(7) 0.077(4) Uani 1 1 d . U . . .
H4 H 0.9619 0.2268 0.4361 0.092 Uiso 1 1 calc R U . . .
C54 C 1.0239(9) 0.1499(9) 0.4210(7) 0.077(4) Uani 1 1 d . U . . .
H5 H 1.0634 0.1642 0.4556 0.092 Uiso 1 1 calc R U . . .
C55 C 1.0267(7) 0.0926(9) 0.3828(6) 0.064(3) Uani 1 1 d . U . . .
H6 H 1.0682 0.0679 0.3923 0.077 Uiso 1 1 calc R U . . .
C56 C 0.8768(7) -0.0821(9) 0.2978(7) 0.068(3) Uani 1 1 d . U . . .
H14 H 0.9061 -0.0734 0.3398 0.082 Uiso 1 1 calc R U . . .
C57 C 0.8171(8) -0.1254(10) 0.2842(8) 0.079(4) Uani 1 1 d . U . . .
H15 H 0.8070 -0.1464 0.3162 0.095 Uiso 1 1 calc R U . . .
C58 C 0.7742(8) -0.1352(9) 0.2211(8) 0.078(4) Uani 1 1 d . U . . .
H16 H 0.7332 -0.1615 0.2103 0.093 Uiso 1 1 calc R U . . .
C59 C 0.7909(8) -0.1071(9) 0.1749(8) 0.079(4) Uani 1 1 d . U . . .
H17 H 0.7617 -0.1154 0.1328 0.094 Uiso 1 1 calc R U . . .
C60 C 0.8515(7) -0.0659(9) 0.1898(7) 0.067(3) Uani 1 1 d . U . . .
H18 H 0.8632 -0.0478 0.1579 0.080 Uiso 1 1 calc R U . . .
C61 C 0.8932(7) -0.0525(9) 0.2519(7) 0.061(3) Uani 1 1 d . U . . .
C62 C 1.0405(7) -0.0651(9) 0.3074(6) 0.057(3) Uani 1 1 d . U . . .
C63 C 1.1066(7) -0.0367(9) 0.3285(6) 0.068(3) Uani 1 1 d . U . . .
H8 H 1.1142 0.0158 0.3255 0.082 Uiso 1 1 calc R U . . .
C64 C 1.1623(8) -0.0879(10) 0.3542(7) 0.076(4) Uani 1 1 d . U . . .
H9 H 1.2068 -0.0694 0.3704 0.091 Uiso 1 1 calc R U . . .
C65 C 1.1502(8) -0.1625(11) 0.3549(7) 0.077(4) Uani 1 1 d . U . . .
H10 H 1.1871 -0.1962 0.3719 0.093 Uiso 1 1 calc R U . . .
C66 C 1.0860(8) -0.1920(10) 0.3318(7) 0.081(4) Uani 1 1 d . U . . .
H11 H 1.0795 -0.2450 0.3325 0.097 Uiso 1 1 calc R U . . .
C67 C 1.0291(8) -0.1423(9) 0.3067(7) 0.070(4) Uani 1 1 d . U . . .
H12 H 0.9849 -0.1619 0.2901 0.083 Uiso 1 1 calc R U . . .
C68 C 1.0628(7) -0.0926(8) 0.1589(7) 0.070(3) Uani 1 1 d . U . . .
H20 H 1.0321 -0.0897 0.1777 0.084 Uiso 1 1 calc R U . . .
C69 C 1.0782(7) -0.0283(8) 0.1339(7) 0.067(3) Uani 1 1 d . U . . .
C70 C 1.1246(8) -0.0365(9) 0.1054(7) 0.075(3) Uani 1 1 d . U . . .
H24 H 1.1348 0.0069 0.0872 0.090 Uiso 1 1 calc R U . . .
C71 C 1.1552(8) -0.1045(10) 0.1034(7) 0.082(4) Uani 1 1 d . U . . .
H23 H 1.1855 -0.1075 0.0842 0.099 Uiso 1 1 calc R U . . .
C72 C 1.1406(9) -0.1683(10) 0.1300(7) 0.088(4) Uani 1 1 d . U . . .
H22 H 1.1625 -0.2148 0.1304 0.105 Uiso 1 1 calc R U . . .
C73 C 1.0942(9) -0.1650(10) 0.1564(8) 0.090(4) Uani 1 1 d . U . . .
H21 H 1.0830 -0.2095 0.1725 0.108 Uiso 1 1 calc R U . . .
C75 C 0.9661(8) 0.0384(9) 0.0074(7) 0.084(4) Uani 1 1 d . U . . .
H26 H 0.9774 -0.0136 0.0153 0.101 Uiso 1 1 calc R U . . .
C76 C 0.9232(9) 0.0614(11) -0.0537(8) 0.101(5) Uani 1 1 d . U . . .
H27 H 0.9071 0.0254 -0.0863 0.122 Uiso 1 1 calc R U . . .
C77 C 0.9048(10) 0.1384(10) -0.0652(8) 0.100(5) Uani 1 1 d . U . . .
H28 H 0.8751 0.1536 -0.1056 0.120 Uiso 1 1 calc R U . . .
C78 C 0.9290(9) 0.1913(10) -0.0192(8) 0.096(4) Uani 1 1 d . U . . .
H29 H 0.9183 0.2433 -0.0281 0.115 Uiso 1 1 calc R U . . .
C79 C 0.9701(8) 0.1679(9) 0.0420(7) 0.077(3) Uani 1 1 d . U . . .
H30 H 0.9834 0.2042 0.0744 0.092 Uiso 1 1 calc R U . . .
C80 C 1.1163(7) 0.1304(8) 0.1643(7) 0.062(3) Uani 1 1 d . U . . .
C81 C 1.1521(7) 0.1366(8) 0.2286(7) 0.066(3) Uani 1 1 d . U . . .
H36 H 1.1403 0.1063 0.2557 0.079 Uiso 1 1 calc R U . . .
C82 C 1.2070(8) 0.1895(9) 0.2534(9) 0.083(4) Uani 1 1 d . U . . .
H35 H 1.2315 0.1949 0.2969 0.099 Uiso 1 1 calc R U . . .
C83 C 1.2229(8) 0.2317(10) 0.2128(9) 0.084(4) Uani 1 1 d . U . . .
H34 H 1.2589 0.2667 0.2291 0.100 Uiso 1 1 calc R U . . .
C84 C 1.1887(8) 0.2257(10) 0.1485(8) 0.081(4) Uani 1 1 d . U . . .
H33 H 1.2016 0.2562 0.1223 0.097 Uiso 1 1 calc R U . . .
C85 C 1.1351(8) 0.1743(8) 0.1225(8) 0.074(3) Uani 1 1 d . U . . .
H32 H 1.1121 0.1688 0.0789 0.089 Uiso 1 1 calc R U . . .
C86 C 0.6761(7) 0.3573(9) 0.7307(6) 0.058(3) Uani 1 1 d . U . . .
H121 H 0.6686 0.3045 0.7237 0.070 Uiso 1 1 calc R U . . .
C87 C 0.7371(7) 0.3883(9) 0.7339(6) 0.067(3) Uani 1 1 d . U . . .
H122 H 0.7697 0.3568 0.7291 0.080 Uiso 1 1 calc R U . . .
C88 C 0.7486(7) 0.4671(9) 0.7445(6) 0.067(4) Uani 1 1 d . U . . .
C89 C 0.6991(7) 0.5108(9) 0.7541(6) 0.059(3) Uani 1 1 d . U . . .
H123 H 0.7060 0.5633 0.7632 0.071 Uiso 1 1 calc R U . . .
C90 C 0.6394(7) 0.4752(8) 0.7502(6) 0.051(3) Uani 1 1 d . U . . .
C91 C 0.5811(7) 0.5172(8) 0.7543(6) 0.052(3) Uani 1 1 d . U . . .
C92 C 0.5844(6) 0.5784(9) 0.7917(6) 0.051(3) Uani 1 1 d . U . . .
C93 C 0.4654(7) 0.5279(9) 0.7060(7) 0.062(3) Uani 1 1 d . U . . .
H128 H 0.4228 0.5093 0.6787 0.074 Uiso 1 1 calc R U . . .
C94 C 0.4675(7) 0.5967(8) 0.7384(7) 0.061(3) Uani 1 1 d . U . . .
H127 H 0.4280 0.6254 0.7294 0.074 Uiso 1 1 calc R U . . .
C95 C 0.6454(7) 0.6066(8) 0.8495(6) 0.053(3) Uani 1 1 d . U . . .
C96 C 0.6955(7) 0.5563(8) 0.8858(6) 0.065(3) Uani 1 1 d . U . . .
H130 H 0.6941 0.5048 0.8740 0.078 Uiso 1 1 calc R U . . .
C97 C 0.7500(7) 0.5840(9) 0.9423(7) 0.068(3) Uani 1 1 d . U . . .
C98 C 0.7472(8) 0.6598(9) 0.9559(7) 0.068(3) Uani 1 1 d . U . . .
H131 H 0.7817 0.6804 0.9919 0.082 Uiso 1 1 calc R U . . .
C99 C 0.6954(7) 0.7064(9) 0.9187(6) 0.062(3) Uani 1 1 d . U . . .
H132 H 0.6959 0.7581 0.9299 0.075 Uiso 1 1 calc R U . . .
C100 C 0.5653(6) 0.3802(7) 0.5548(6) 0.060(3) Uani 1 1 d D U . . .
C101 C 0.5718(7) 0.3490(7) 0.5034(6) 0.076(3) Uani 1 1 d D U . . .
H116 H 0.5442 0.3078 0.4820 0.091 Uiso 1 1 calc R U . . .
C102 C 0.6185(7) 0.3777(8) 0.4828(6) 0.085(4) Uani 1 1 d D U . . .
H117 H 0.6253 0.3536 0.4501 0.102 Uiso 1 1 calc R U . . .
C103 C 0.6552(6) 0.4424(8) 0.5111(6) 0.073(4) Uani 1 1 d D U . . .
H118 H 0.6860 0.4633 0.4967 0.088 Uiso 1 1 calc R U . . .
C104 C 0.6465(6) 0.4763(7) 0.5604(6) 0.071(4) Uani 1 1 d D U . . .
H119 H 0.6708 0.5208 0.5790 0.086 Uiso 1 1 calc R U . . .
C105 C 0.6018(6) 0.4446(7) 0.5827(5) 0.062(3) Uani 1 1 d D U . . .
H120 H 0.5965 0.4671 0.6168 0.074 Uiso 1 1 calc R U . . .
C106 C 0.5128(7) 0.2353(9) 0.5815(6) 0.059(3) Uani 1 1 d . U . . .
C107 C 0.5732(8) 0.1999(9) 0.5938(7) 0.075(4) Uani 1 1 d . U . . .
H104 H 0.6112 0.2306 0.6009 0.090 Uiso 1 1 calc R U . . .
C108 C 0.5812(9) 0.1212(10) 0.5962(8) 0.087(4) Uani 1 1 d . U . . .
H105 H 0.6235 0.0986 0.6054 0.105 Uiso 1 1 calc R U . . .
C109 C 0.5232(9) 0.0764(10) 0.5844(7) 0.087(4) Uani 1 1 d . U . . .
H106 H 0.5270 0.0228 0.5864 0.104 Uiso 1 1 calc R U . . .
C110 C 0.4622(9) 0.1094(10) 0.5702(7) 0.080(4) Uani 1 1 d . U . . .
H107 H 0.4238 0.0788 0.5615 0.095 Uiso 1 1 calc R U . . .
C111 C 0.4568(8) 0.1885(9) 0.5688(7) 0.066(3) Uani 1 1 d . U . . .
H108 H 0.4143 0.2110 0.5590 0.079 Uiso 1 1 calc R U . . .
C112 C 0.3896(8) 0.3270(9) 0.4692(7) 0.073(3) Uani 1 1 d . U . . .
H110 H 0.4114 0.2858 0.4596 0.088 Uiso 1 1 calc R U . . .
C113 C 0.3250(8) 0.3488(11) 0.4265(8) 0.089(4) Uani 1 1 d . U . . .
H111 H 0.3036 0.3227 0.3883 0.106 Uiso 1 1 calc R U . . .
C114 C 0.2934(8) 0.4085(11) 0.4409(8) 0.094(5) Uani 1 1 d . U . . .
H112 H 0.2492 0.4216 0.4131 0.112 Uiso 1 1 calc R U . . .
C115 C 0.3241(9) 0.4490(11) 0.4943(8) 0.105(5) Uani 1 1 d . U . . .
H113 H 0.3020 0.4911 0.5024 0.127 Uiso 1 1 calc R U . . .
C116 C 0.3913(8) 0.4276(10) 0.5391(8) 0.081(4) Uani 1 1 d . U . . .
H114 H 0.4133 0.4554 0.5764 0.098 Uiso 1 1 calc R U . . .
C117 C 0.4220(7) 0.3654(9) 0.5257(7) 0.061(3) Uani 1 1 d . U . . .
C118 C 0.3625(8) 0.2658(9) 0.6515(8) 0.080(4) Uani 1 1 d . U . . .
H102 H 0.3723 0.3006 0.6260 0.096 Uiso 1 1 calc R U . . .
C119 C 0.3017(9) 0.2182(12) 0.6270(10) 0.106(5) Uani 1 1 d . U . . .
H101 H 0.2724 0.2215 0.5844 0.127 Uiso 1 1 calc R U . . .
C120 C 0.2871(10) 0.1707(11) 0.6635(11) 0.114(5) Uani 1 1 d . U . . .
H100 H 0.2470 0.1420 0.6456 0.136 Uiso 1 1 calc R U . . .
C121 C 0.3265(9) 0.1610(11) 0.7247(10) 0.104(5) Uani 1 1 d . U . . .
H99 H 0.3139 0.1272 0.7492 0.125 Uiso 1 1 calc R U . . .
C122 C 0.3894(8) 0.2046(10) 0.7520(8) 0.088(4) Uani 1 1 d . U . . .
H98 H 0.4186 0.1970 0.7942 0.105 Uiso 1 1 calc R U . . .
C123 C 0.4067(7) 0.2566(10) 0.7171(8) 0.072(3) Uani 1 1 d . U . . .
C124 C 0.5713(8) 0.1865(10) 0.7622(8) 0.081(4) Uani 1 1 d . U . . .
H96 H 0.5568 0.1923 0.7188 0.097 Uiso 1 1 calc R U . . .
C125 C 0.6168(9) 0.1287(10) 0.7922(9) 0.102(5) Uani 1 1 d . U . . .
H95 H 0.6300 0.0951 0.7680 0.122 Uiso 1 1 calc R U . . .
C126 C 0.6420(9) 0.1191(11) 0.8526(9) 0.108(5) Uani 1 1 d . U . . .
H94 H 0.6741 0.0808 0.8725 0.129 Uiso 1 1 calc R U . . .
C127 C 0.6189(9) 0.1686(11) 0.8865(9) 0.116(5) Uani 1 1 d . U . . .
H93 H 0.6363 0.1630 0.9302 0.139 Uiso 1 1 calc R U . . .
C128 C 0.5697(8) 0.2277(10) 0.8576(8) 0.089(4) Uani 1 1 d . U . . .
H92 H 0.5542 0.2592 0.8814 0.107 Uiso 1 1 calc R U . . .
C129 C 0.5461(7) 0.2366(9) 0.7940(7) 0.064(3) Uani 1 1 d . U . . .
C130 C 0.4737(7) 0.3727(9) 0.8046(7) 0.067(3) Uani 1 1 d . U . . .
C131 C 0.4097(8) 0.3990(9) 0.7950(7) 0.077(4) Uani 1 1 d . U . . .
H86 H 0.3717 0.3772 0.7628 0.092 Uiso 1 1 calc R U . . .
C132 C 0.4001(9) 0.4575(10) 0.8322(9) 0.094(4) Uani 1 1 d . U . . .
H87 H 0.3566 0.4768 0.8228 0.113 Uiso 1 1 calc R U . . .
C133 C 0.4545(9) 0.4859(10) 0.8820(8) 0.088(4) Uani 1 1 d . U . . .
H88 H 0.4483 0.5221 0.9088 0.106 Uiso 1 1 calc R U . . .
C134 C 0.5201(9) 0.4605(10) 0.8930(8) 0.089(4) Uani 1 1 d . U . . .
H89 H 0.5576 0.4804 0.9270 0.107 Uiso 1 1 calc R U . . .
C135 C 0.5299(8) 0.4063(9) 0.8540(7) 0.070(3) Uani 1 1 d . U . . .
H90 H 0.5740 0.3919 0.8605 0.084 Uiso 1 1 calc R U . . .
C136 C 0.3781(8) 0.6945(9) 0.8200(8) 0.076(3) Uani 1 1 d . U . . .
H144 H 0.3864 0.7118 0.7859 0.091 Uiso 1 1 calc R U . . .
C137 C 0.3186(8) 0.6524(10) 0.8095(9) 0.087(4) Uani 1 1 d . U . . .
H143 H 0.2872 0.6424 0.7683 0.104 Uiso 1 1 calc R U . . .
C138 C 0.3068(8) 0.6265(10) 0.8584(9) 0.092(4) Uani 1 1 d . U . . .
H142 H 0.2681 0.5969 0.8509 0.111 Uiso 1 1 calc R U . . .
C139 C 0.3510(9) 0.6429(10) 0.9190(9) 0.094(4) Uani 1 1 d . U . . .
H141 H 0.3410 0.6260 0.9523 0.113 Uiso 1 1 calc R U . . .
C140 C 0.4128(8) 0.6861(9) 0.9325(8) 0.083(3) Uani 1 1 d . U . . .
H140 H 0.4434 0.6973 0.9737 0.099 Uiso 1 1 calc R U . . .
C141 C 0.4242(8) 0.7101(9) 0.8807(8) 0.072(3) Uani 1 1 d . U . . .
C142 C 0.4801(8) 0.8650(6) 0.8924(7) 0.084(3) Uani 1 1 d D U . . .
C143 C 0.4317(7) 0.8896(7) 0.9129(7) 0.085(3) Uani 1 1 d D U . . .
H138 H 0.4075 0.8536 0.9254 0.102 Uiso 1 1 calc R U . . .
C144 C 0.4191(8) 0.9665(8) 0.9150(8) 0.099(4) Uani 1 1 d D U . . .
H137 H 0.3877 0.9827 0.9305 0.119 Uiso 1 1 calc R U . . .
C145 C 0.4520(9) 1.0200(7) 0.8945(9) 0.112(5) Uani 1 1 d D U . . .
H136 H 0.4430 1.0723 0.8959 0.134 Uiso 1 1 calc R U . . .
C146 C 0.4986(8) 0.9959(8) 0.8721(8) 0.114(5) Uani 1 1 d D U . . .
H135 H 0.5212 1.0319 0.8579 0.136 Uiso 1 1 calc R U . . .
C147 C 0.5118(7) 0.9184(8) 0.8705(8) 0.095(4) Uani 1 1 d D U . . .
H134 H 0.5426 0.9022 0.8543 0.114 Uiso 1 1 calc R U . . .
C148 C 0.5588(7) 0.7424(9) 0.9710(7) 0.069(3) Uani 1 1 d . U . . .
C149 C 0.5934(8) 0.6738(10) 0.9867(8) 0.081(3) Uani 1 1 d . U . . .
H146 H 0.5835 0.6364 0.9554 0.097 Uiso 1 1 calc R U . . .
C150 C 0.6425(8) 0.6569(10) 1.0465(8) 0.083(4) Uani 1 1 d . U . . .
H147 H 0.6663 0.6105 1.0543 0.099 Uiso 1 1 calc R U . . .
C151 C 0.6553(9) 0.7094(10) 1.0939(9) 0.094(4) Uani 1 1 d . U . . .
H148 H 0.6867 0.6987 1.1348 0.113 Uiso 1 1 calc R U . . .
C152 C 0.6211(9) 0.7780(11) 1.0800(9) 0.105(5) Uani 1 1 d . U . . .
H149 H 0.6313 0.8148 1.1118 0.125 Uiso 1 1 calc R U . . .
C153 C 0.5708(9) 0.7955(10) 1.0194(8) 0.094(4) Uani 1 1 d . U . . .
H150 H 0.5463 0.8414 1.0120 0.112 Uiso 1 1 calc R U . . .
C154 C 0.5331(7) 0.7455(9) 0.6736(7) 0.064(3) Uani 1 1 d . U . . .
C155 C 0.4704(8) 0.7214(10) 0.6288(7) 0.077(3) Uani 1 1 d . U . . .
H158 H 0.4304 0.7424 0.6283 0.092 Uiso 1 1 calc R U . . .
C156 C 0.4671(9) 0.6639(10) 0.5829(8) 0.084(4) Uani 1 1 d . U . . .
H159 H 0.4252 0.6466 0.5530 0.100 Uiso 1 1 calc R U . . .
C157 C 0.5260(10) 0.6355(10) 0.5841(8) 0.083(4) Uani 1 1 d . U . . .
H160 H 0.5238 0.5998 0.5534 0.099 Uiso 1 1 calc R U . . .
C158 C 0.5871(9) 0.6563(10) 0.6273(8) 0.080(4) Uani 1 1 d . U . . .
H161 H 0.6265 0.6344 0.6270 0.096 Uiso 1 1 calc R U . . .
C159 C 0.5919(8) 0.7138(9) 0.6753(7) 0.076(3) Uani 1 1 d . U . . .
H162 H 0.6341 0.7284 0.7062 0.091 Uiso 1 1 calc R U . . .
C160 C 0.6132(7) 0.8706(9) 0.7493(7) 0.063(3) Uani 1 1 d . U . . .
C161 C 0.6595(7) 0.8863(9) 0.8094(7) 0.066(3) Uani 1 1 d . U . . .
H168 H 0.6545 0.8646 0.8439 0.079 Uiso 1 1 calc R U . . .
C162 C 0.7146(8) 0.9354(10) 0.8187(8) 0.083(4) Uani 1 1 d . U . . .
H167 H 0.7463 0.9471 0.8593 0.100 Uiso 1 1 calc R U . . .
C163 C 0.7212(8) 0.9655(10) 0.7680(9) 0.084(4) Uani 1 1 d . U . . .
H166 H 0.7563 1.0004 0.7742 0.101 Uiso 1 1 calc R U . . .
C164 C 0.6780(8) 0.9465(10) 0.7084(8) 0.080(4) Uani 1 1 d . U . . .
H165 H 0.6860 0.9650 0.6745 0.096 Uiso 1 1 calc R U . . .
C165 C 0.6218(7) 0.8996(9) 0.6973(8) 0.073(3) Uani 1 1 d . U . . .
H164 H 0.5910 0.8879 0.6564 0.088 Uiso 1 1 calc R U . . .
C166 C 0.4030(8) 0.8418(10) 0.6982(7) 0.079(4) Uani 1 1 d . U . . .
H156 H 0.3990 0.7898 0.7061 0.095 Uiso 1 1 calc R U . . .
C167 C 0.4658(7) 0.8735(9) 0.7077(7) 0.064(3) Uani 1 1 d . U . . .
C168 C 0.4696(8) 0.9506(10) 0.6986(7) 0.077(4) Uani 1 1 d . U . . .
H152 H 0.5120 0.9716 0.7059 0.092 Uiso 1 1 calc R U . . .
C169 C 0.4136(9) 0.9997(10) 0.6790(8) 0.090(4) Uani 1 1 d . U . . .
H153 H 0.4176 1.0526 0.6743 0.108 Uiso 1 1 calc R U . . .
C170 C 0.3516(9) 0.9652(11) 0.6669(8) 0.095(5) Uani 1 1 d . U . . .
H154 H 0.3121 0.9951 0.6515 0.114 Uiso 1 1 calc R U . . .
C171 C 0.3468(8) 0.8895(11) 0.6769(8) 0.093(4) Uani 1 1 d . U . . .
H155 H 0.3043 0.8687 0.6692 0.111 Uiso 1 1 calc R U . . .
C172 C 0.9923(7) 0.0907(9) 0.0566(7) 0.069(3) Uani 1 1 d . U . . .
C173 C 0.9314(7) 0.6423(10) 0.2369(7) 0.076(4) Uani 1 1 d . U . . .
H74 H 0.9321 0.6235 0.2747 0.091 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4 2.081(10) . ?
Cu1 N3 2.117(11) . ?
Cu1 P1 2.237(4) . ?
Cu1 P2 2.268(4) . ?
Cu2 N1 2.075(11) . ?
Cu2 N2 2.113(11) . ?
Cu2 P3 2.251(4) . ?
Cu2 P4 2.261(4) . ?
Cu3 N6 2.072(11) . ?
Cu3 N5 2.134(10) . ?
Cu3 P6 2.252(4) . ?
Cu3 P5 2.260(4) . ?
Cu4 N8 2.080(11) . ?
Cu4 N7 2.112(12) . ?
Cu4 P7 2.257(4) . ?
Cu4 P8 2.263(4) . ?
Cl1 O4 1.417(10) . ?
Cl1 O2 1.429(9) . ?
Cl1 O3 1.429(9) . ?
Cl1 O1 1.435(9) . ?
Cl2 O5 1.401(11) . ?
Cl2 O7 1.415(11) . ?
Cl2 O6 1.417(11) . ?
Cl2 O8 1.424(11) . ?
Cl3 O12 1.409(10) . ?
Cl3 O10 1.420(10) . ?
Cl3 O11 1.422(10) . ?
Cl3 O9 1.430(10) . ?
Cl4 O14 1.412(10) . ?
Cl4 O16 1.413(10) . ?
Cl4 O15 1.416(11) . ?
Cl4 O13 1.438(11) . ?
Cl1' O4' 1.410(10) . ?
Cl1' O3' 1.425(10) . ?
Cl1' O2' 1.433(11) . ?
Cl1' O1' 1.442(11) . ?
Cl2' O5' 1.406(7) . ?
Cl2' O6' 1.417(7) . ?
Cl2' O7' 1.417(7) . ?
Cl2' O8' 1.429(7) . ?
Cl3' O12' 1.404(10) . ?
Cl3' O10' 1.418(10) . ?
Cl3' O11' 1.425(10) . ?
Cl3' O9' 1.433(10) . ?
Cl4' O16' 1.397(10) . ?
Cl4' O15' 1.424(10) . ?
Cl4' O14' 1.431(10) . ?
Cl4' O13' 1.432(11) . ?
N1 C1 1.322(16) . ?
N1 C3 1.350(16) . ?
N2 C6 1.344(15) . ?
N2 C9 1.349(15) . ?
N3 C7 1.342(15) . ?
N3 C8 1.357(15) . ?
N4 C13 1.328(15) . ?
N4 C10 1.400(16) . ?
N5 C86 1.304(14) . ?
N5 C90 1.344(16) . ?
N6 C93 1.309(15) . ?
N6 C91 1.386(15) . ?
N7 C94 1.327(15) . ?
N7 C92 1.368(15) . ?
N8 C95 1.336(15) . ?
N8 C99 1.364(15) . ?
P1 C50 1.798(15) . ?
P1 C62 1.831(14) . ?
P1 C61 1.833(15) . ?
P2 C172 1.792(15) . ?
P2 C69 1.794(14) . ?
P2 C80 1.869(15) . ?
P3 C15 1.809(14) . ?
P3 C21 1.819(16) . ?
P3 C26 1.869(16) . ?
P4 C32 1.805(16) . ?
P4 C38 1.811(14) . ?
P4 C44 1.830(14) . ?
P5 C123 1.775(16) . ?
P5 C129 1.800(15) . ?
P5 C130 1.810(15) . ?
P6 C106 1.817(16) . ?
P6 C117 1.835(14) . ?
P6 C100 1.847(10) . ?
P7 C148 1.785(16) . ?
P7 C141 1.836(15) . ?
P7 C142 1.838(11) . ?
P8 C154 1.822(15) . ?
P8 C167 1.844(15) . ?
P8 C160 1.855(15) . ?
C1 C2 1.423(18) . ?
C2 C5 1.335(18) . ?
C3 C4 1.422(17) . ?
C3 C6 1.465(17) . ?
C4 C5 1.390(18) . ?
C6 C7 1.401(17) . ?
C7 C10 1.443(17) . ?
C8 C9 1.384(17) . ?
C10 C11 1.408(18) . ?
C11 C12 1.402(19) . ?
C12 C14 1.45(2) . ?
C13 C14 1.346(17) . ?
C15 C16 1.386(18) . ?
C15 C20 1.404(18) . ?
C16 C17 1.41(2) . ?
C17 C18 1.31(2) . ?
C18 C19 1.35(2) . ?
C19 C20 1.40(2) . ?
C21 C173 1.348(19) . ?
C21 C22 1.376(19) . ?
C22 C23 1.37(2) . ?
C23 C24 1.38(2) . ?
C24 C25 1.43(2) . ?
C25 C173 1.36(2) . ?
C26 C31 1.33(2) . ?
C26 C27 1.41(2) . ?
C27 C28 1.42(2) . ?
C28 C29 1.34(2) . ?
C29 C30 1.32(2) . ?
C30 C31 1.41(2) . ?
C32 C37 1.342(18) . ?
C32 C33 1.359(18) . ?
C33 C34 1.39(2) . ?
C34 C35 1.40(2) . ?
C35 C36 1.34(2) . ?
C36 C37 1.43(2) . ?
C38 C39 1.376(18) . ?
C38 C43 1.373(18) . ?
C39 C40 1.42(2) . ?
C40 C41 1.37(2) . ?
C41 C42 1.335(18) . ?
C42 C43 1.390(18) . ?
C44 C45 1.369(18) . ?
C44 C49 1.375(19) . ?
C45 C46 1.398(19) . ?
C46 C47 1.35(2) . ?
C47 C48 1.351(19) . ?
C48 C49 1.394(18) . ?
C50 C55 1.399(17) . ?
C50 C51 1.426(18) . ?
C51 C52 1.341(18) . ?
C52 C53 1.39(2) . ?
C53 C54 1.38(2) . ?
C54 C55 1.347(18) . ?
C56 C61 1.353(18) . ?
C56 C57 1.405(18) . ?
C57 C58 1.382(19) . ?
C58 C59 1.35(2) . ?
C59 C60 1.398(19) . ?
C60 C61 1.369(17) . ?
C62 C67 1.356(19) . ?
C62 C63 1.389(17) . ?
C63 C64 1.408(18) . ?
C64 C65 1.32(2) . ?
C65 C66 1.358(19) . ?
C66 C67 1.409(19) . ?
C68 C69 1.357(18) . ?
C68 C73 1.436(19) . ?
C69 C70 1.414(18) . ?
C70 C71 1.357(19) . ?
C71 C72 1.36(2) . ?
C72 C73 1.37(2) . ?
C75 C172 1.381(18) . ?
C75 C76 1.394(19) . ?
C76 C77 1.38(2) . ?
C77 C78 1.34(2) . ?
C78 C79 1.387(19) . ?
C79 C172 1.413(18) . ?
C80 C81 1.374(18) . ?
C80 C85 1.417(19) . ?
C81 C82 1.414(19) . ?
C82 C83 1.35(2) . ?
C83 C84 1.37(2) . ?
C84 C85 1.381(19) . ?
C86 C87 1.391(17) . ?
C87 C88 1.389(18) . ?
C88 C89 1.396(17) . ?
C89 C90 1.394(16) . ?
C90 C91 1.485(17) . ?
C91 C92 1.353(17) . ?
C92 C95 1.519(17) . ?
C93 C94 1.398(18) . ?
C95 C96 1.371(17) . ?
C96 C97 1.434(17) . ?
C97 C98 1.355(18) . ?
C98 C99 1.358(18) . ?
C100 C105 1.362(9) . ?
C100 C101 1.369(9) . ?
C101 C102 1.370(9) . ?
C102 C103 1.370(9) . ?
C103 C104 1.365(9) . ?
C104 C105 1.380(9) . ?
C106 C107 1.356(18) . ?
C106 C111 1.379(18) . ?
C107 C108 1.370(19) . ?
C108 C109 1.40(2) . ?
C109 C110 1.34(2) . ?
C110 C111 1.372(19) . ?
C112 C117 1.374(18) . ?
C112 C113 1.386(18) . ?
C113 C114 1.35(2) . ?
C114 C115 1.34(2) . ?
C115 C116 1.44(2) . ?
C116 C117 1.364(19) . ?
C118 C123 1.432(19) . ?
C118 C119 1.45(2) . ?
C119 C120 1.31(2) . ?
C120 C121 1.33(2) . ?
C121 C122 1.45(2) . ?
C122 C123 1.36(2) . ?
C124 C125 1.37(2) . ?
C124 C129 1.386(19) . ?
C125 C126 1.29(2) . ?
C126 C127 1.39(2) . ?
C127 C128 1.43(2) . ?
C128 C129 1.357(18) . ?
C130 C131 1.376(18) . ?
C130 C135 1.404(18) . ?
C131 C132 1.40(2) . ?
C132 C133 1.35(2) . ?
C133 C134 1.40(2) . ?
C134 C135 1.379(19) . ?
C136 C141 1.37(2) . ?
C136 C137 1.404(19) . ?
C137 C138 1.34(2) . ?
C138 C139 1.36(2) . ?
C139 C140 1.44(2) . ?
C140 C141 1.386(19) . ?
C142 C147 1.365(9) . ?
C142 C143 1.379(9) . ?
C143 C144 1.361(9) . ?
C144 C145 1.364(9) . ?
C145 C146 1.371(9) . ?
C146 C147 1.374(9) . ?
C148 C149 1.368(19) . ?
C148 C153 1.391(19) . ?
C149 C150 1.39(2) . ?
C150 C151 1.36(2) . ?
C151 C152 1.36(2) . ?
C152 C153 1.41(2) . ?
C154 C159 1.362(18) . ?
C154 C155 1.385(18) . ?
C155 C156 1.44(2) . ?
C156 C157 1.35(2) . ?
C157 C158 1.33(2) . ?
C158 C159 1.47(2) . ?
C160 C161 1.367(18) . ?
C160 C165 1.387(18) . ?
C161 C162 1.400(19) . ?
C162 C163 1.35(2) . ?
C163 C164 1.35(2) . ?
C164 C165 1.389(19) . ?
C166 C171 1.375(19) . ?
C166 C167 1.387(18) . ?
C167 C168 1.36(2) . ?
C168 C169 1.39(2) . ?
C169 C170 1.38(2) . ?
C170 C171 1.34(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
N4 Cu1 N3 78.2(4) . . ?
N4 Cu1 P1 114.0(3) . . ?
N3 Cu1 P1 105.8(3) . . ?
N4 Cu1 P2 107.3(3) . . ?
N3 Cu1 P2 109.8(3) . . ?
P1 Cu1 P2 129.58(16) . . ?
N1 Cu2 N2 77.8(4) . . ?
N1 Cu2 P3 107.3(3) . . ?
N2 Cu2 P3 104.4(3) . . ?
N1 Cu2 P4 112.7(3) . . ?
N2 Cu2 P4 120.0(3) . . ?
P3 Cu2 P4 124.74(16) . . ?
N6 Cu3 N5 78.8(4) . . ?
N6 Cu3 P6 122.9(3) . . ?
N5 Cu3 P6 108.5(3) . . ?
N6 Cu3 P5 102.7(3) . . ?
N5 Cu3 P5 109.0(3) . . ?
P6 Cu3 P5 125.17(16) . . ?
N8 Cu4 N7 78.5(4) . . ?
N8 Cu4 P7 112.2(3) . . ?
N7 Cu4 P7 116.8(3) . . ?
N8 Cu4 P8 112.0(3) . . ?
N7 Cu4 P8 103.3(3) . . ?
P7 Cu4 P8 124.58(18) . . ?
O4 Cl1 O2 110.1(9) . . ?
O4 Cl1 O3 109.9(9) . . ?
O2 Cl1 O3 109.6(9) . . ?
O4 Cl1 O1 109.9(9) . . ?
O2 Cl1 O1 108.5(9) . . ?
O3 Cl1 O1 108.8(9) . . ?
O5 Cl2 O7 110.4(10) . . ?
O5 Cl2 O6 109.8(10) . . ?
O7 Cl2 O6 109.1(10) . . ?
O5 Cl2 O8 109.5(10) . . ?
O7 Cl2 O8 108.6(10) . . ?
O6 Cl2 O8 109.2(10) . . ?
O12 Cl3 O10 109.7(9) . . ?
O12 Cl3 O11 111.1(10) . . ?
O10 Cl3 O11 109.0(10) . . ?
O12 Cl3 O9 109.4(10) . . ?
O10 Cl3 O9 109.4(10) . . ?
O11 Cl3 O9 108.3(9) . . ?
O14 Cl4 O16 111.0(10) . . ?
O14 Cl4 O15 109.7(10) . . ?
O16 Cl4 O15 111.2(10) . . ?
O14 Cl4 O13 108.8(10) . . ?
O16 Cl4 O13 107.8(10) . . ?
O15 Cl4 O13 108.2(10) . . ?
O4' Cl1' O3' 110.4(10) . . ?
O4' Cl1' O2' 110.5(10) . . ?
O3' Cl1' O2' 109.7(10) . . ?
O4' Cl1' O1' 108.6(10) . . ?
O3' Cl1' O1' 109.7(10) . . ?
O2' Cl1' O1' 107.9(10) . . ?
O5' Cl2' O6' 110.8(7) . . ?
O5' Cl2' O7' 110.7(7) . . ?
O6' Cl2' O7' 108.8(7) . . ?
O5' Cl2' O8' 109.1(7) . . ?
O6' Cl2' O8' 108.9(7) . . ?
O7' Cl2' O8' 108.6(7) . . ?
O12' Cl3' O10' 111.6(10) . . ?
O12' Cl3' O11' 109.9(10) . . ?
O10' Cl3' O11' 108.5(10) . . ?
O12' Cl3' O9' 109.8(10) . . ?
O10' Cl3' O9' 108.9(10) . . ?
O11' Cl3' O9' 108.0(9) . . ?
O16' Cl4' O15' 111.2(10) . . ?
O16' Cl4' O14' 110.7(10) . . ?
O15' Cl4' O14' 107.4(9) . . ?
O16' Cl4' O13' 110.3(10) . . ?
O15' Cl4' O13' 110.1(9) . . ?
O14' Cl4' O13' 107.0(9) . . ?
C1 N1 C3 119.5(12) . . ?
C1 N1 Cu2 123.3(10) . . ?
C3 N1 Cu2 113.2(9) . . ?
C6 N2 C9 117.0(12) . . ?
C6 N2 Cu2 115.2(9) . . ?
C9 N2 Cu2 126.4(9) . . ?
C7 N3 C8 118.1(12) . . ?
C7 N3 Cu1 114.9(9) . . ?
C8 N3 Cu1 126.1(9) . . ?
C13 N4 C10 120.2(12) . . ?
C13 N4 Cu1 123.5(10) . . ?
C10 N4 Cu1 112.4(9) . . ?
C86 N5 C90 120.4(12) . . ?
C86 N5 Cu3 121.2(9) . . ?
C90 N5 Cu3 111.3(9) . . ?
C93 N6 C91 115.2(12) . . ?
C93 N6 Cu3 128.0(10) . . ?
C91 N6 Cu3 114.3(9) . . ?
C94 N7 C92 118.8(12) . . ?
C94 N7 Cu4 125.2(10) . . ?
C92 N7 Cu4 113.9(9) . . ?
C95 N8 C99 116.8(13) . . ?
C95 N8 Cu4 115.1(9) . . ?
C99 N8 Cu4 125.6(10) . . ?
C50 P1 C62 107.9(7) . . ?
C50 P1 C61 101.5(7) . . ?
C62 P1 C61 104.3(7) . . ?
C50 P1 Cu1 105.8(5) . . ?
C62 P1 Cu1 116.7(4) . . ?
C61 P1 Cu1 119.2(5) . . ?
C172 P2 C69 105.3(7) . . ?
C172 P2 C80 104.1(7) . . ?
C69 P2 C80 103.1(7) . . ?
C172 P2 Cu1 110.1(5) . . ?
C69 P2 Cu1 121.0(5) . . ?
C80 P2 Cu1 111.8(5) . . ?
C15 P3 C21 104.6(7) . . ?
C15 P3 C26 105.3(7) . . ?
C21 P3 C26 101.2(7) . . ?
C15 P3 Cu2 110.4(5) . . ?
C21 P3 Cu2 114.0(5) . . ?
C26 P3 Cu2 119.8(6) . . ?
C32 P4 C38 104.4(7) . . ?
C32 P4 C44 104.8(7) . . ?
C38 P4 C44 103.6(6) . . ?
C32 P4 Cu2 112.9(5) . . ?
C38 P4 Cu2 116.1(5) . . ?
C44 P4 Cu2 113.9(5) . . ?
C123 P5 C129 103.4(7) . . ?
C123 P5 C130 102.6(7) . . ?
C129 P5 C130 106.3(7) . . ?
C123 P5 Cu3 121.9(6) . . ?
C129 P5 Cu3 110.9(5) . . ?
C130 P5 Cu3 110.5(5) . . ?
C106 P6 C117 105.6(7) . . ?
C106 P6 C100 105.6(6) . . ?
C117 P6 C100 103.0(6) . . ?
C106 P6 Cu3 110.1(5) . . ?
C117 P6 Cu3 114.4(5) . . ?
C100 P6 Cu3 117.1(4) . . ?
C148 P7 C141 103.4(7) . . ?
C148 P7 C142 103.9(7) . . ?
C141 P7 C142 104.4(7) . . ?
C148 P7 Cu4 112.9(5) . . ?
C141 P7 Cu4 115.5(5) . . ?
C142 P7 Cu4 115.3(5) . . ?
C154 P8 C167 106.0(7) . . ?
C154 P8 C160 102.7(7) . . ?
C167 P8 C160 103.7(7) . . ?
C154 P8 Cu4 108.8(5) . . ?
C167 P8 Cu4 116.2(5) . . ?
C160 P8 Cu4 118.1(5) . . ?
N1 C1 C2 120.5(14) . . ?
C5 C2 C1 122.2(15) . . ?
N1 C3 C4 120.8(13) . . ?
N1 C3 C6 116.9(12) . . ?
C4 C3 C6 122.2(13) . . ?
C5 C4 C3 119.8(14) . . ?
C2 C5 C4 117.2(15) . . ?
N2 C6 C7 120.7(12) . . ?
N2 C6 C3 111.2(12) . . ?
C7 C6 C3 128.1(13) . . ?
N3 C7 C6 120.4(12) . . ?
N3 C7 C10 112.9(12) . . ?
C6 C7 C10 126.7(13) . . ?
N3 C8 C9 119.7(13) . . ?
N2 C9 C8 122.1(13) . . ?
N4 C10 C11 118.5(13) . . ?
N4 C10 C7 116.3(12) . . ?
C11 C10 C7 125.2(14) . . ?
C12 C11 C10 122.0(15) . . ?
C11 C12 C14 115.2(14) . . ?
N4 C13 C14 123.1(14) . . ?
C13 C14 C12 121.0(14) . . ?
C16 C15 C20 118.3(15) . . ?
C16 C15 P3 119.2(12) . . ?
C20 C15 P3 122.5(12) . . ?
C15 C16 C17 120.6(16) . . ?
C18 C17 C16 118.6(18) . . ?
C17 C18 C19 123.2(18) . . ?
C18 C19 C20 120.4(17) . . ?
C19 C20 C15 118.5(16) . . ?
C173 C21 C22 119.0(15) . . ?
C173 C21 P3 118.8(13) . . ?
C22 C21 P3 122.2(13) . . ?
C23 C22 C21 121.1(17) . . ?
C22 C23 C24 119.7(18) . . ?
C23 C24 C25 119.4(18) . . ?
C173 C25 C24 117.5(19) . . ?
C31 C26 C27 121.2(16) . . ?
C31 C26 P3 117.6(14) . . ?
C27 C26 P3 121.1(13) . . ?
C26 C27 C28 116.4(17) . . ?
C29 C28 C27 119(2) . . ?
C30 C29 C28 124(2) . . ?
C29 C30 C31 118(2) . . ?
C26 C31 C30 120.7(19) . . ?
C37 C32 C33 116.0(15) . . ?
C37 C32 P4 121.1(13) . . ?
C33 C32 P4 122.7(12) . . ?
C32 C33 C34 123.0(16) . . ?
C33 C34 C35 119.1(17) . . ?
C36 C35 C34 120.0(18) . . ?
C35 C36 C37 117.4(17) . . ?
C32 C37 C36 124.3(16) . . ?
C39 C38 C43 116.1(14) . . ?
C39 C38 P4 122.8(12) . . ?
C43 C38 P4 121.0(11) . . ?
C38 C39 C40 120.6(15) . . ?
C41 C40 C39 119.8(15) . . ?
C42 C41 C40 120.9(16) . . ?
C41 C42 C43 118.3(16) . . ?
C38 C43 C42 124.3(15) . . ?
C45 C44 C49 119.0(14) . . ?
C45 C44 P4 124.9(12) . . ?
C49 C44 P4 116.0(11) . . ?
C44 C45 C46 118.6(16) . . ?
C47 C46 C45 120.1(16) . . ?
C46 C47 C48 122.8(16) . . ?
C47 C48 C49 116.7(16) . . ?
C44 C49 C48 122.3(15) . . ?
C55 C50 C51 114.8(14) . . ?
C55 C50 P1 125.3(11) . . ?
C51 C50 P1 119.4(11) . . ?
C52 C51 C50 123.0(15) . . ?
C51 C52 C53 119.7(16) . . ?
C54 C53 C52 119.2(16) . . ?
C55 C54 C53 120.9(16) . . ?
C54 C55 C50 122.4(15) . . ?
C61 C56 C57 122.4(15) . . ?
C58 C57 C56 116.9(15) . . ?
C59 C58 C57 121.1(15) . . ?
C58 C59 C60 120.8(15) . . ?
C61 C60 C59 119.0(15) . . ?
C56 C61 C60 119.7(14) . . ?
C56 C61 P1 122.4(12) . . ?
C60 C61 P1 117.8(12) . . ?
C67 C62 C63 120.4(14) . . ?
C67 C62 P1 122.0(11) . . ?
C63 C62 P1 116.9(11) . . ?
C62 C63 C64 119.6(14) . . ?
C65 C64 C63 119.0(16) . . ?
C64 C65 C66 122.4(17) . . ?
C65 C66 C67 120.2(16) . . ?
C62 C67 C66 118.3(15) . . ?
C69 C68 C73 119.7(15) . . ?
C68 C69 C70 117.6(14) . . ?
C68 C69 P2 121.1(12) . . ?
C70 C69 P2 121.3(12) . . ?
C71 C70 C69 123.2(16) . . ?
C70 C71 C72 118.7(16) . . ?
C71 C72 C73 121.0(17) . . ?
C72 C73 C68 119.7(17) . . ?
C172 C75 C76 121.8(16) . . ?
C77 C76 C75 119.2(16) . . ?
C78 C77 C76 121.2(17) . . ?
C77 C78 C79 119.4(16) . . ?
C78 C79 C172 122.1(15) . . ?
C81 C80 C85 120.9(15) . . ?
C81 C80 P2 115.5(12) . . ?
C85 C80 P2 123.5(12) . . ?
C80 C81 C82 119.5(15) . . ?
C83 C82 C81 118.5(17) . . ?
C82 C83 C84 123.1(17) . . ?
C83 C84 C85 120.1(17) . . ?
C84 C85 C80 117.9(16) . . ?
N5 C86 C87 122.6(14) . . ?
C88 C87 C86 118.9(14) . . ?
C87 C88 C89 117.9(13) . . ?
C90 C89 C88 119.5(13) . . ?
N5 C90 C89 120.6(12) . . ?
N5 C90 C91 115.3(12) . . ?
C89 C90 C91 124.0(13) . . ?
C92 C91 N6 121.7(12) . . ?
C92 C91 C90 127.1(13) . . ?
N6 C91 C90 111.1(12) . . ?
C91 C92 N7 120.4(13) . . ?
C91 C92 C95 128.0(13) . . ?
N7 C92 C95 111.5(12) . . ?
N6 C93 C94 124.4(14) . . ?
N7 C94 C93 118.8(13) . . ?
N8 C95 C96 123.3(13) . . ?
N8 C95 C92 115.5(13) . . ?
C96 C95 C92 120.8(13) . . ?
C95 C96 C97 119.3(14) . . ?
C98 C97 C96 116.0(14) . . ?
C97 C98 C99 122.0(15) . . ?
C98 C99 N8 122.5(14) . . ?
C105 C100 C101 119.5(8) . . ?
C105 C100 P6 118.4(8) . . ?
C101 C100 P6 122.1(8) . . ?
C100 C101 C102 120.9(8) . . ?
C103 C102 C101 119.2(8) . . ?
C104 C103 C102 120.1(8) . . ?
C103 C104 C105 120.1(8) . . ?
C100 C105 C104 120.0(8) . . ?
C107 C106 C111 117.1(15) . . ?
C107 C106 P6 121.8(12) . . ?
C111 C106 P6 120.9(11) . . ?
C106 C107 C108 123.4(16) . . ?
C107 C108 C109 117.2(16) . . ?
C110 C109 C108 121.1(18) . . ?
C109 C110 C111 119.7(17) . . ?
C110 C111 C106 121.5(16) . . ?
C117 C112 C113 121.0(16) . . ?
C114 C113 C112 119.2(17) . . ?
C115 C114 C113 121.6(17) . . ?
C114 C115 C116 120.0(18) . . ?
C117 C116 C115 118.3(15) . . ?
C116 C117 C112 119.8(14) . . ?
C116 C117 P6 115.7(11) . . ?
C112 C117 P6 124.5(12) . . ?
C123 C118 C119 116.8(17) . . ?
C120 C119 C118 121(2) . . ?
C119 C120 C121 124(2) . . ?
C120 C121 C122 118(2) . . ?
C123 C122 C121 121.3(17) . . ?
C122 C123 C118 118.8(16) . . ?
C122 C123 P5 122.4(13) . . ?
C118 C123 P5 118.6(13) . . ?
C125 C124 C129 122.8(16) . . ?
C126 C125 C124 122.5(19) . . ?
C125 C126 C127 116.8(18) . . ?
C126 C127 C128 123.1(18) . . ?
C129 C128 C127 117.8(17) . . ?
C128 C129 C124 117.1(15) . . ?
C128 C129 P5 125.1(13) . . ?
C124 C129 P5 117.9(12) . . ?
C131 C130 C135 117.5(15) . . ?
C131 C130 P5 120.6(12) . . ?
C135 C130 P5 121.2(11) . . ?
C130 C131 C132 122.0(16) . . ?
C133 C132 C131 119.6(17) . . ?
C132 C133 C134 119.6(17) . . ?
C135 C134 C133 120.7(16) . . ?
C134 C135 C130 120.3(15) . . ?
C141 C136 C137 120.1(16) . . ?
C138 C137 C136 120.2(18) . . ?
C137 C138 C139 120.7(18) . . ?
C138 C139 C140 121.2(16) . . ?
C141 C140 C139 116.4(16) . . ?
C136 C141 C140 121.3(15) . . ?
C136 C141 P7 117.7(12) . . ?
C140 C141 P7 121.0(13) . . ?
C147 C142 C143 119.0(8) . . ?
C147 C142 P7 118.2(9) . . ?
C143 C142 P7 122.8(9) . . ?
C144 C143 C142 120.2(8) . . ?
C143 C144 C145 120.7(8) . . ?
C144 C145 C146 119.5(8) . . ?
C145 C146 C147 119.9(8) . . ?
C142 C147 C146 120.6(8) . . ?
C149 C148 C153 117.3(16) . . ?
C149 C148 P7 120.6(12) . . ?
C153 C148 P7 122.1(13) . . ?
C148 C149 C150 123.7(16) . . ?
C151 C150 C149 119.0(17) . . ?
C150 C151 C152 118.7(18) . . ?
C151 C152 C153 122.7(18) . . ?
C148 C153 C152 118.4(16) . . ?
C159 C154 C155 120.3(15) . . ?
C159 C154 P8 117.5(12) . . ?
C155 C154 P8 121.4(11) . . ?
C154 C155 C156 120.1(15) . . ?
C157 C156 C155 118.5(17) . . ?
C158 C157 C156 123.0(17) . . ?
C157 C158 C159 119.5(15) . . ?
C154 C159 C158 118.5(15) . . ?
C161 C160 C165 121.0(14) . . ?
C161 C160 P8 118.0(12) . . ?
C165 C160 P8 121.1(12) . . ?
C160 C161 C162 119.4(15) . . ?
C163 C162 C161 119.2(17) . . ?
C162 C163 C164 121.8(18) . . ?
C163 C164 C165 120.6(17) . . ?
C160 C165 C164 118.0(15) . . ?
C171 C166 C167 118.2(16) . . ?
C168 C167 C166 118.7(15) . . ?
C168 C167 P8 124.8(12) . . ?
C166 C167 P8 116.2(12) . . ?
C167 C168 C169 123.4(16) . . ?
C170 C169 C168 115.9(17) . . ?
C171 C170 C169 121.5(17) . . ?
C170 C171 C166 122.0(17) . . ?
C75 C172 C79 116.0(14) . . ?
C75 C172 P2 123.8(12) . . ?
C79 C172 P2 119.5(12) . . ?
C21 C173 C25 123.2(18) . . ?

_refine_diff_density_max         0.639
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_exp_6958_sq
_database_code_depnum_ccdc_archive 'CCDC 1577079'
_audit_update_record             
;
2018-11-22 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C226 H183 Cl0 Cu6 N20 P12'
_chemical_formula_weight         3931.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.0951(4)
_cell_length_b                   24.6803(9)
_cell_length_c                   28.7623(9)
_cell_angle_alpha                83.315(3)
_cell_angle_beta                 78.494(2)
_cell_angle_gamma                78.732(2)
_cell_volume                     10944.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14773
_cell_measurement_theta_min      3.1330
_cell_measurement_theta_max      70.3490

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             4066
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.887
_shelx_estimated_absorpt_T_min   0.864
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_T_min  0.88562
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82131
_diffrn_reflns_av_unetI/netI     0.1268
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.847
_diffrn_reflns_theta_max         67.247
_diffrn_reflns_theta_full        67.247
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             38884
_reflns_number_gt                20017
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         38884
_refine_ls_number_parameters     2377
_refine_ls_number_restraints     7351
_refine_ls_R_factor_all          0.1672
_refine_ls_R_factor_gt           0.1070
_refine_ls_wR_factor_ref         0.3801
_refine_ls_wR_factor_gt          0.3288
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.05708(8) 0.65256(6) 0.62851(4) 0.0644(4) Uani 1 1 d . U . . .
Cu2 Cu 0.40298(9) 0.74477(5) 0.54730(4) 0.0681(4) Uani 1 1 d . U . . .
Cu3 Cu 0.36073(8) 0.59646(5) 0.72643(4) 0.0539(3) Uani 1 1 d . U . . .
Cu4 Cu 0.02897(7) 0.76959(5) 0.10159(4) 0.0499(3) Uani 1 1 d . U . . .
Cu5 Cu 0.23034(7) 0.90196(5) 0.18265(4) 0.0532(3) Uani 1 1 d . U . . .
Cu6 Cu 0.41076(7) 0.79716(5) 0.00504(4) 0.0503(3) Uani 1 1 d . U . . .
N1 N 0.1725(5) 0.6815(3) 0.6068(3) 0.0695(17) Uani 1 1 d . U . . .
N2 N 0.2934(5) 0.7143(3) 0.5778(3) 0.0715(17) Uani 1 1 d . U . . .
N3 N 0.1234(5) 0.6113(3) 0.6824(3) 0.0676(17) Uani 1 1 d . U . . .
N4 N 0.1104(5) 0.5801(4) 0.7248(3) 0.0768(19) Uani 1 1 d . U . . .
N5 N 0.1774(5) 0.5772(3) 0.7443(3) 0.0729(18) Uani 1 1 d . U . . .
H5 H 0.183950 0.559818 0.771416 0.087 Uiso 1 1 calc R U . . .
N6 N 0.2358(5) 0.6054(3) 0.7159(3) 0.0651(16) Uani 1 1 d . U . . .
N7 N 0.4203(5) 0.6387(3) 0.6674(2) 0.0611(15) Uani 1 1 d . U . . .
N8 N 0.5023(5) 0.6474(3) 0.6626(3) 0.0714(18) Uani 1 1 d . U . . .
N9 N 0.5177(5) 0.6832(4) 0.6267(3) 0.079(2) Uani 1 1 d . U . . .
N10 N 0.4449(5) 0.7002(3) 0.6084(3) 0.0684(17) Uani 1 1 d . U . . .
N11 N 0.2886(4) 0.7884(3) 0.0409(2) 0.0509(14) Uani 1 1 d . U . . .
N12 N 0.1520(4) 0.7808(3) 0.0745(2) 0.0514(14) Uani 1 1 d . U . . .
N13 N 0.0452(4) 0.8193(3) 0.1529(2) 0.0539(14) Uani 1 1 d . U . . .
N14 N 0.0008(4) 0.8473(3) 0.1908(3) 0.0612(17) Uani 1 1 d . U . . .
N15 N 0.0493(4) 0.8789(3) 0.2012(3) 0.0629(16) Uani 1 1 d . U . . .
N16 N 0.1269(4) 0.8731(3) 0.1703(2) 0.0554(14) Uani 1 1 d . U . . .
N17 N 0.3274(4) 0.8739(3) 0.1289(2) 0.0545(14) Uani 1 1 d . U . . .
N18 N 0.4063(4) 0.8900(3) 0.1212(3) 0.0615(16) Uani 1 1 d . U . . .
N19 N 0.4518(4) 0.8728(3) 0.0802(3) 0.0592(16) Uani 1 1 d . U . . .
N20 N 0.4037(4) 0.8452(3) 0.0611(2) 0.0514(14) Uani 1 1 d . U . . .
P1 P -0.04392(16) 0.71719(12) 0.66793(9) 0.0721(7) Uani 1 1 d . U . . .
P2 P 0.02903(15) 0.59430(10) 0.58199(8) 0.0624(6) Uani 1 1 d . U . . .
P3 P 0.3990(2) 0.83648(12) 0.54423(10) 0.0839(8) Uani 1 1 d . U . . .
P4 P 0.47863(16) 0.69301(10) 0.48737(8) 0.0639(6) Uani 1 1 d . U . . .
P5 P 0.40690(15) 0.50463(9) 0.73778(8) 0.0558(5) Uani 1 1 d . U . . .
P6 P 0.37080(14) 0.64544(9) 0.78637(7) 0.0532(5) Uani 1 1 d . U . . .
P7 P -0.06864(12) 0.82870(8) 0.06547(8) 0.0497(5) Uani 1 1 d . U . . .
P8 P 0.00720(15) 0.68464(9) 0.12947(8) 0.0579(5) Uani 1 1 d . U . . .
P9 P 0.22528(14) 0.99466(8) 0.17762(7) 0.0510(5) Uani 1 1 d . U . . .
P10 P 0.24604(15) 0.85624(9) 0.25454(8) 0.0583(5) Uani 1 1 d . U . . .
P11 P 0.41150(12) 0.84281(8) -0.06726(7) 0.0466(4) Uani 1 1 d . U . . .
P12 P 0.49691(13) 0.71539(9) 0.02144(8) 0.0526(5) Uani 1 1 d . U . . .
C1 C -0.1556(7) 0.7017(6) 0.6824(4) 0.098(2) Uani 1 1 d . U . . .
C2 C -0.2253(9) 0.7379(7) 0.6818(5) 0.128(3) Uani 1 1 d . U . . .
H2 H -0.221636 0.775114 0.674400 0.154 Uiso 1 1 calc R U . . .
C3 C -0.3113(10) 0.7208(9) 0.6929(6) 0.153(4) Uani 1 1 d . U . . .
H3 H -0.364611 0.744207 0.696551 0.184 Uiso 1 1 calc R U . . .
C4 C -0.2974(11) 0.6660(9) 0.6966(6) 0.142(4) Uani 1 1 d . U . . .
H4 H -0.347512 0.653093 0.695491 0.171 Uiso 1 1 calc R U . . .
C5 C -0.2331(11) 0.6235(8) 0.7014(6) 0.144(4) Uani 1 1 d . U . . .
H5A H -0.238785 0.586702 0.709749 0.173 Uiso 1 1 calc R U . . .
C6 C -0.1546(8) 0.6442(7) 0.6917(5) 0.114(3) Uani 1 1 d . U . . .
H6 H -0.102576 0.619869 0.691405 0.137 Uiso 1 1 calc R U . . .
C7 C -0.0595(8) 0.7859(5) 0.6412(4) 0.099(3) Uani 1 1 d . U . . .
C8 C -0.0868(9) 0.8339(6) 0.6662(5) 0.121(3) Uani 1 1 d . U . . .
H8 H -0.096446 0.829434 0.699307 0.146 Uiso 1 1 calc R U . . .
C9 C -0.1002(11) 0.8878(7) 0.6444(6) 0.145(4) Uani 1 1 d . U . . .
H9 H -0.114408 0.918131 0.662698 0.175 Uiso 1 1 calc R U . . .
C10 C -0.0926(11) 0.8951(8) 0.5976(6) 0.157(4) Uani 1 1 d . U . . .
H10 H -0.106739 0.930510 0.583054 0.188 Uiso 1 1 calc R U . . .
C11 C -0.0634(11) 0.8502(7) 0.5701(6) 0.148(4) Uani 1 1 d . U . . .
H11 H -0.055315 0.855506 0.537084 0.178 Uiso 1 1 calc R U . . .
C12 C -0.0171(7) 0.7234(5) 0.7254(4) 0.081(2) Uani 1 1 d . U . . .
C13 C -0.0692(8) 0.7128(5) 0.7679(4) 0.103(3) Uani 1 1 d . U . . .
H13 H -0.123918 0.705449 0.768386 0.123 Uiso 1 1 calc R U . . .
C14 C -0.0405(9) 0.7128(6) 0.8110(5) 0.112(3) Uani 1 1 d . U . . .
H14 H -0.076317 0.707035 0.840075 0.134 Uiso 1 1 calc R U . . .
C15 C 0.0435(9) 0.7217(6) 0.8089(5) 0.112(3) Uani 1 1 d . U . . .
H15 H 0.065188 0.718038 0.836965 0.134 Uiso 1 1 calc R U . . .
C16 C 0.0936(8) 0.7354(5) 0.7678(4) 0.096(3) Uani 1 1 d . U . . .
H16 H 0.146592 0.745460 0.767257 0.116 Uiso 1 1 calc R U . . .
C17 C 0.0636(7) 0.7340(5) 0.7262(4) 0.084(2) Uani 1 1 d . U . . .
H17 H 0.099580 0.740615 0.697365 0.101 Uiso 1 1 calc R U . . .
C18 C -0.0832(6) 0.5998(5) 0.5754(4) 0.079(2) Uani 1 1 d . U . . .
C19 C -0.1319(7) 0.6524(5) 0.5726(4) 0.092(2) Uani 1 1 d . U . . .
H19 H -0.106723 0.683273 0.572306 0.111 Uiso 1 1 calc R U . . .
C20 C -0.2182(8) 0.6588(6) 0.5704(4) 0.108(3) Uani 1 1 d . U . . .
H20 H -0.251085 0.694215 0.569023 0.129 Uiso 1 1 calc R U . . .
C21 C -0.2559(8) 0.6139(6) 0.5702(5) 0.106(3) Uani 1 1 d . U . . .
H21 H -0.314610 0.618702 0.569901 0.127 Uiso 1 1 calc R U . . .
C22 C -0.2064(7) 0.5606(6) 0.5703(4) 0.102(3) Uani 1 1 d . U . . .
H22 H -0.230495 0.529944 0.568030 0.122 Uiso 1 1 calc R U . . .
C23 C -0.1206(7) 0.5547(5) 0.5739(4) 0.088(2) Uani 1 1 d . U . . .
H23 H -0.087540 0.519367 0.575334 0.106 Uiso 1 1 calc R U . . .
C24 C 0.0583(6) 0.5198(4) 0.6005(4) 0.077(2) Uani 1 1 d . U . . .
C25 C 0.0413(8) 0.5031(5) 0.6478(4) 0.095(2) Uani 1 1 d . U . . .
H25 H 0.018411 0.528750 0.670320 0.114 Uiso 1 1 calc R U . . .
C26 C 0.0595(9) 0.4455(6) 0.6616(6) 0.120(4) Uani 1 1 d . U . . .
H26 H 0.045855 0.432235 0.693289 0.144 Uiso 1 1 calc R U . . .
C27 C 0.0980(9) 0.4095(6) 0.6269(6) 0.114(3) Uani 1 1 d . U . . .
H27 H 0.111616 0.372157 0.636755 0.136 Uiso 1 1 calc R U . . .
C28 C 0.1166(8) 0.4235(5) 0.5823(5) 0.106(3) Uani 1 1 d . U . . .
H28 H 0.142433 0.397389 0.560563 0.127 Uiso 1 1 calc R U . . .
C29 C 0.0960(7) 0.4801(5) 0.5677(5) 0.094(2) Uani 1 1 d . U . . .
H29 H 0.107682 0.491589 0.535445 0.113 Uiso 1 1 calc R U . . .
C30 C 0.0876(6) 0.5991(4) 0.5211(3) 0.070(2) Uani 1 1 d . U . . .
C31 C 0.0495(7) 0.5976(5) 0.4814(4) 0.086(2) Uani 1 1 d . U . . .
H31 H -0.008595 0.595374 0.485774 0.103 Uiso 1 1 calc R U . . .
C32 C 0.0981(8) 0.5993(5) 0.4360(4) 0.098(3) Uani 1 1 d . U . . .
H32 H 0.072732 0.598975 0.409671 0.118 Uiso 1 1 calc R U . . .
C33 C 0.1837(8) 0.6015(5) 0.4302(4) 0.098(3) Uani 1 1 d . U . . .
H33 H 0.216477 0.601757 0.399608 0.117 Uiso 1 1 calc R U . . .
C34 C 0.2222(8) 0.6033(5) 0.4674(4) 0.090(3) Uani 1 1 d . U . . .
H34 H 0.280471 0.605220 0.462485 0.108 Uiso 1 1 calc R U . . .
C35 C 0.1734(7) 0.6021(4) 0.5136(4) 0.080(2) Uani 1 1 d . U . . .
H35 H 0.199593 0.603387 0.539431 0.096 Uiso 1 1 calc R U . . .
C36 C 0.3123(7) 0.8721(5) 0.5882(4) 0.121(3) Uani 1 1 d D U . . .
C37 C 0.2346(8) 0.8557(5) 0.5945(5) 0.126(3) Uani 1 1 d D U . . .
H37 H 0.228164 0.827789 0.577087 0.151 Uiso 1 1 calc R U . . .
C38 C 0.1648(7) 0.8802(6) 0.6264(6) 0.163(5) Uani 1 1 d D U . . .
H38 H 0.112004 0.868568 0.631024 0.195 Uiso 1 1 calc R U . . .
C39 C 0.1755(9) 0.9220(6) 0.6510(5) 0.162(5) Uani 1 1 d D U . . .
H39 H 0.129111 0.939014 0.672322 0.194 Uiso 1 1 calc R U . . .
C40 C 0.2531(10) 0.9390(6) 0.6446(5) 0.157(5) Uani 1 1 d D U . . .
H40 H 0.259003 0.967653 0.661306 0.188 Uiso 1 1 calc R U . . .
C41 C 0.3228(8) 0.9138(6) 0.6134(5) 0.137(3) Uani 1 1 d D U . . .
H41 H 0.376063 0.924728 0.609397 0.164 Uiso 1 1 calc R U . . .
C42 C 0.3873(10) 0.8764(5) 0.4885(5) 0.109(3) Uani 1 1 d . U . . .
C43 C 0.4288(9) 0.8566(6) 0.4466(5) 0.119(3) Uani 1 1 d . U . . .
H43 H 0.458377 0.820290 0.447492 0.143 Uiso 1 1 calc R U . . .
C44 C 0.4311(11) 0.8857(6) 0.4028(5) 0.141(4) Uani 1 1 d . U . . .
H44 H 0.466954 0.871981 0.375603 0.170 Uiso 1 1 calc R U . . .
C45 C 0.3770(11) 0.9363(7) 0.4016(6) 0.141(4) Uani 1 1 d . U . . .
H45 H 0.374739 0.956452 0.372274 0.169 Uiso 1 1 calc R U . . .
C46 C 0.3265(11) 0.9584(7) 0.4415(6) 0.143(4) Uani 1 1 d . U . . .
H46 H 0.291365 0.992962 0.439171 0.172 Uiso 1 1 calc R U . . .
C47 C 0.3283(10) 0.9281(6) 0.4864(5) 0.131(3) Uani 1 1 d . U . . .
H47 H 0.292385 0.941343 0.513787 0.157 Uiso 1 1 calc R U . . .
C48 C 0.4900(10) 0.8555(6) 0.5594(5) 0.121(3) Uani 1 1 d . U . . .
C49 C 0.5338(10) 0.8236(6) 0.5889(6) 0.127(3) Uani 1 1 d . U . . .
H49 H 0.514993 0.790692 0.601401 0.153 Uiso 1 1 calc R U . . .
C50 C 0.6097(13) 0.8349(8) 0.6039(7) 0.167(4) Uani 1 1 d . U . . .
H50 H 0.635773 0.814065 0.627921 0.200 Uiso 1 1 calc R U . . .
C51 C 0.6361(14) 0.8779(9) 0.5795(8) 0.185(5) Uani 1 1 d . U . . .
H51 H 0.686851 0.885006 0.586458 0.222 Uiso 1 1 calc R U . . .
C52 C 0.6021(13) 0.9164(8) 0.5441(8) 0.180(5) Uani 1 1 d . U . . .
H52 H 0.627402 0.946017 0.528821 0.216 Uiso 1 1 calc R U . . .
C53 C 0.5244(12) 0.9037(7) 0.5351(6) 0.146(3) Uani 1 1 d . U . . .
H53 H 0.495191 0.926580 0.513342 0.176 Uiso 1 1 calc R U . . .
C54 C 0.5743(7) 0.7190(4) 0.4555(4) 0.076(2) Uani 1 1 d . U . . .
C55 C 0.5892(7) 0.7353(4) 0.4074(4) 0.082(2) Uani 1 1 d . U . . .
H55 H 0.550727 0.729773 0.388858 0.099 Uiso 1 1 calc R U . . .
C56 C 0.6597(8) 0.7595(5) 0.3857(5) 0.106(3) Uani 1 1 d . U . . .
H56 H 0.666292 0.773221 0.353908 0.127 Uiso 1 1 calc R U . . .
C57 C 0.7195(9) 0.7624(6) 0.4132(5) 0.115(3) Uani 1 1 d . U . . .
H57 H 0.770966 0.773389 0.398133 0.138 Uiso 1 1 calc R U . . .
C58 C 0.7073(9) 0.7500(6) 0.4615(5) 0.117(3) Uani 1 1 d . U . . .
H58 H 0.745627 0.756640 0.479577 0.141 Uiso 1 1 calc R U . . .
C59 C 0.6323(8) 0.7263(5) 0.4830(4) 0.102(3) Uani 1 1 d . U . . .
H59 H 0.622755 0.715848 0.515477 0.122 Uiso 1 1 calc R U . . .
C60 C 0.4210(6) 0.6855(4) 0.4407(3) 0.0681(19) Uani 1 1 d . U . . .
C61 C 0.4489(7) 0.6421(4) 0.4104(3) 0.073(2) Uani 1 1 d . U . . .
H61 H 0.498002 0.616087 0.413765 0.088 Uiso 1 1 calc R U . . .
C62 C 0.4016(7) 0.6384(5) 0.3747(3) 0.077(2) Uani 1 1 d . U . . .
H62 H 0.418106 0.609091 0.355285 0.093 Uiso 1 1 calc R U . . .
C63 C 0.3302(7) 0.6790(5) 0.3688(4) 0.087(2) Uani 1 1 d . U . . .
H63 H 0.301088 0.678094 0.344112 0.105 Uiso 1 1 calc R U . . .
C64 C 0.3029(7) 0.7197(5) 0.3988(4) 0.088(3) Uani 1 1 d . U . . .
H64 H 0.253323 0.745369 0.395610 0.106 Uiso 1 1 calc R U . . .
C65 C 0.3484(7) 0.7239(5) 0.4348(4) 0.079(2) Uani 1 1 d . U . . .
H65 H 0.329404 0.752637 0.454651 0.095 Uiso 1 1 calc R U . . .
C66 C 0.5186(7) 0.6208(4) 0.5067(3) 0.070(2) Uani 1 1 d . U . . .
C67 C 0.4629(7) 0.5944(4) 0.5411(4) 0.080(2) Uani 1 1 d . U . . .
H67 H 0.408217 0.612978 0.553306 0.096 Uiso 1 1 calc R U . . .
C68 C 0.4909(8) 0.5393(5) 0.5569(4) 0.097(3) Uani 1 1 d . U . . .
H68 H 0.452457 0.520482 0.578081 0.116 Uiso 1 1 calc R U . . .
C69 C 0.5736(8) 0.5123(5) 0.5421(4) 0.095(3) Uani 1 1 d . U . . .
H69 H 0.593517 0.477048 0.555271 0.114 Uiso 1 1 calc R U . . .
C70 C 0.6255(8) 0.5393(5) 0.5071(4) 0.095(3) Uani 1 1 d . U . . .
H70 H 0.679689 0.520512 0.494347 0.114 Uiso 1 1 calc R U . . .
C71 C 0.6002(7) 0.5925(4) 0.4905(4) 0.078(2) Uani 1 1 d . U . . .
H71 H 0.638288 0.610107 0.467956 0.094 Uiso 1 1 calc R U . . .
C72 C 0.5224(6) 0.4782(4) 0.7280(3) 0.0643(19) Uani 1 1 d . U . . .
C73 C 0.5594(6) 0.4299(4) 0.7528(4) 0.073(2) Uani 1 1 d . U . . .
H73 H 0.525063 0.411440 0.776926 0.088 Uiso 1 1 calc R U . . .
C74 C 0.6481(7) 0.4097(5) 0.7412(4) 0.089(3) Uani 1 1 d . U . . .
H74 H 0.672449 0.377300 0.757090 0.106 Uiso 1 1 calc R U . . .
C75 C 0.6974(8) 0.4370(5) 0.7072(5) 0.095(3) Uani 1 1 d . U . . .
H75 H 0.756074 0.423097 0.699924 0.114 Uiso 1 1 calc R U . . .
C76 C 0.6643(7) 0.4852(5) 0.6826(4) 0.088(3) Uani 1 1 d . U . . .
H76 H 0.699789 0.503795 0.659214 0.106 Uiso 1 1 calc R U . . .
C77 C 0.5735(6) 0.5058(4) 0.6941(4) 0.073(2) Uani 1 1 d . U . . .
H77 H 0.549639 0.538284 0.678199 0.087 Uiso 1 1 calc R U . . .
C78 C 0.3656(6) 0.4791(3) 0.7989(3) 0.0619(18) Uani 1 1 d . U . . .
C79 C 0.4051(7) 0.4868(4) 0.8358(3) 0.069(2) Uani 1 1 d . U . . .
H79 H 0.458223 0.498257 0.828799 0.083 Uiso 1 1 calc R U . . .
C80 C 0.3670(8) 0.4777(4) 0.8824(4) 0.082(2) Uani 1 1 d . U . . .
H80 H 0.394701 0.482695 0.906678 0.098 Uiso 1 1 calc R U . . .
C81 C 0.2881(8) 0.4614(5) 0.8934(4) 0.089(3) Uani 1 1 d . U . . .
H81 H 0.262109 0.455233 0.924989 0.106 Uiso 1 1 calc R U . . .
C82 C 0.2485(8) 0.4544(4) 0.8575(4) 0.088(3) Uani 1 1 d . U . . .
H82 H 0.195260 0.442976 0.864826 0.105 Uiso 1 1 calc R U . . .
C83 C 0.2858(7) 0.4638(4) 0.8107(3) 0.074(2) Uani 1 1 d . U . . .
H83 H 0.256766 0.459777 0.786763 0.089 Uiso 1 1 calc R U . . .
C84 C 0.3706(6) 0.4615(3) 0.7006(3) 0.0588(18) Uani 1 1 d . U . . .
C85 C 0.3263(6) 0.4864(4) 0.6663(3) 0.073(2) Uani 1 1 d . U . . .
H85 H 0.313901 0.524927 0.662448 0.088 Uiso 1 1 calc R U . . .
C86 C 0.2991(7) 0.4556(5) 0.6366(4) 0.085(3) Uani 1 1 d . U . . .
H86 H 0.269294 0.473203 0.612849 0.102 Uiso 1 1 calc R U . . .
C87 C 0.3168(6) 0.3985(4) 0.6428(4) 0.075(2) Uani 1 1 d . U . . .
H87 H 0.296971 0.377389 0.623968 0.090 Uiso 1 1 calc R U . . .
C88 C 0.3631(6) 0.3731(4) 0.6763(4) 0.070(2) Uani 1 1 d . U . . .
H88 H 0.376469 0.334646 0.679476 0.084 Uiso 1 1 calc R U . . .
C89 C 0.3907(6) 0.4036(4) 0.7059(3) 0.069(2) Uani 1 1 d . U . . .
H89 H 0.422041 0.385861 0.728974 0.083 Uiso 1 1 calc R U . . .
C90 C 0.3847(6) 0.7158(4) 0.7625(3) 0.0605(18) Uani 1 1 d . U . . .
C91 C 0.4468(6) 0.7421(4) 0.7710(3) 0.067(2) Uani 1 1 d . U . . .
H91 H 0.483341 0.725387 0.791852 0.081 Uiso 1 1 calc R U . . .
C92 C 0.4547(7) 0.7948(4) 0.7480(4) 0.082(3) Uani 1 1 d . U . . .
H92 H 0.497968 0.812474 0.752760 0.099 Uiso 1 1 calc R U . . .
C93 C 0.4018(8) 0.8190(5) 0.7200(4) 0.086(3) Uani 1 1 d . U . . .
H93 H 0.407865 0.854160 0.705713 0.104 Uiso 1 1 calc R U . . .
C94 C 0.3379(8) 0.7951(4) 0.7106(4) 0.087(3) Uani 1 1 d . U . . .
H94 H 0.300815 0.813625 0.690555 0.104 Uiso 1 1 calc R U . . .
C95 C 0.3299(6) 0.7435(4) 0.7313(3) 0.069(2) Uani 1 1 d . U . . .
H95 H 0.287620 0.726137 0.724761 0.083 Uiso 1 1 calc R U . . .
C96 C 0.4649(6) 0.6193(3) 0.8154(3) 0.0583(17) Uani 1 1 d . U . . .
C97 C 0.4615(6) 0.6155(4) 0.8629(3) 0.0649(19) Uani 1 1 d . U . . .
H97 H 0.410525 0.629225 0.882768 0.078 Uiso 1 1 calc R U . . .
C98 C 0.5339(6) 0.5912(4) 0.8822(3) 0.073(2) Uani 1 1 d . U . . .
H98 H 0.529937 0.586810 0.915119 0.087 Uiso 1 1 calc R U . . .
C99 C 0.6097(7) 0.5740(4) 0.8538(4) 0.079(2) Uani 1 1 d . U . . .
H99 H 0.658297 0.559439 0.867102 0.095 Uiso 1 1 calc R U . . .
C100 C 0.6155(7) 0.5778(4) 0.8048(4) 0.083(3) Uani 1 1 d . U . . .
H100 H 0.667183 0.565378 0.784873 0.099 Uiso 1 1 calc R U . . .
C101 C 0.5407(6) 0.6012(4) 0.7860(3) 0.068(2) Uani 1 1 d . U . . .
H101 H 0.543069 0.604400 0.753286 0.082 Uiso 1 1 calc R U . . .
C102 C 0.2823(6) 0.6535(4) 0.8375(3) 0.0629(19) Uani 1 1 d . U . . .
C103 C 0.2655(6) 0.6963(4) 0.8667(3) 0.071(2) Uani 1 1 d . U . . .
H103 H 0.298229 0.724315 0.859559 0.085 Uiso 1 1 calc R U . . .
C104 C 0.2016(7) 0.6984(4) 0.9061(4) 0.083(3) Uani 1 1 d . U . . .
H104 H 0.190057 0.728403 0.924528 0.099 Uiso 1 1 calc R U . . .
C105 C 0.1545(7) 0.6567(5) 0.9185(4) 0.086(3) Uani 1 1 d . U . . .
H105 H 0.112153 0.657631 0.945820 0.103 Uiso 1 1 calc R U . . .
C106 C 0.1710(7) 0.6126(5) 0.8896(4) 0.084(3) Uani 1 1 d . U . . .
H106 H 0.139148 0.584193 0.897502 0.101 Uiso 1 1 calc R U . . .
C107 C 0.2340(6) 0.6112(4) 0.8498(3) 0.070(2) Uani 1 1 d . U . . .
H107 H 0.244678 0.581696 0.830822 0.085 Uiso 1 1 calc R U . . .
C108 C 0.3877(5) 0.6724(3) 0.6340(3) 0.0551(17) Uani 1 1 d . U . . .
C109 C 0.3038(6) 0.6814(4) 0.6196(3) 0.0649(18) Uani 1 1 d . U . . .
C110 C 0.2299(6) 0.6616(4) 0.6367(3) 0.0624(18) Uani 1 1 d . U . . .
C111 C 0.1988(6) 0.6249(4) 0.6803(3) 0.0577(17) Uani 1 1 d . U . . .
C112 C 0.2144(6) 0.7122(4) 0.5736(3) 0.0622(19) Uani 1 1 d . U . . .
H112 H 0.189572 0.731374 0.548537 0.075 Uiso 1 1 calc R U . . .
C113 C -0.0596(5) 0.9007(4) 0.0684(3) 0.0623(18) Uani 1 1 d . U . . .
C114 C -0.1289(7) 0.9397(4) 0.0847(4) 0.088(2) Uani 1 1 d . U . . .
H114 H -0.183623 0.930881 0.094311 0.105 Uiso 1 1 calc R U . . .
C115 C -0.1139(9) 0.9950(5) 0.0863(5) 0.115(3) Uani 1 1 d . U . . .
H115 H -0.160519 1.023192 0.094148 0.138 Uiso 1 1 calc R U . . .
C116 C -0.0327(8) 1.0068(5) 0.0766(5) 0.100(3) Uani 1 1 d . U . . .
H116 H -0.023129 1.041460 0.081547 0.120 Uiso 1 1 calc R U . . .
C117 C 0.0328(7) 0.9679(4) 0.0599(4) 0.086(3) Uani 1 1 d . U . . .
H117 H 0.087989 0.976267 0.051472 0.104 Uiso 1 1 calc R U . . .
C118 C 0.0199(6) 0.9151(4) 0.0549(3) 0.0672(19) Uani 1 1 d . U . . .
H118 H 0.066259 0.888993 0.042007 0.081 Uiso 1 1 calc R U . . .
C119 C -0.0657(5) 0.8241(3) 0.0021(3) 0.0529(17) Uani 1 1 d . U . . .
C120 C -0.0860(5) 0.8712(4) -0.0284(3) 0.0645(19) Uani 1 1 d . U . . .
H120 H -0.101531 0.906270 -0.017145 0.077 Uiso 1 1 calc R U . . .
C121 C -0.0823(6) 0.8640(4) -0.0766(3) 0.072(2) Uani 1 1 d . U . . .
H121 H -0.096683 0.894729 -0.097280 0.086 Uiso 1 1 calc R U . . .
C122 C -0.0584(6) 0.8138(4) -0.0934(3) 0.071(2) Uani 1 1 d . U . . .
H122 H -0.054938 0.810251 -0.125643 0.085 Uiso 1 1 calc R U . . .
C123 C -0.0389(6) 0.7674(4) -0.0632(4) 0.074(2) Uani 1 1 d . U . . .
H123 H -0.025955 0.732466 -0.074675 0.089 Uiso 1 1 calc R U . . .
C124 C -0.0385(5) 0.7725(4) -0.0155(3) 0.0637(19) Uani 1 1 d . U . . .
H124 H -0.020287 0.741669 0.004183 0.076 Uiso 1 1 calc R U . . .
C125 C -0.1805(5) 0.8264(3) 0.0925(3) 0.0554(17) Uani 1 1 d . U . . .
C126 C -0.2446(5) 0.8257(4) 0.0677(4) 0.0631(19) Uani 1 1 d . U . . .
H126 H -0.231476 0.826450 0.034661 0.076 Uiso 1 1 calc R U . . .
C127 C -0.3277(6) 0.8238(4) 0.0904(4) 0.078(2) Uani 1 1 d . U . . .
H127 H -0.369967 0.823304 0.072709 0.093 Uiso 1 1 calc R U . . .
C128 C -0.3483(7) 0.8225(4) 0.1390(4) 0.081(3) Uani 1 1 d . U . . .
H128 H -0.404433 0.821005 0.154466 0.097 Uiso 1 1 calc R U . . .
C129 C -0.2855(7) 0.8236(5) 0.1644(4) 0.088(3) Uani 1 1 d . U . . .
H129 H -0.299044 0.823746 0.197382 0.105 Uiso 1 1 calc R U . . .
C130 C -0.2020(6) 0.8243(4) 0.1411(4) 0.075(2) Uani 1 1 d . U . . .
H130 H -0.159222 0.823316 0.158823 0.091 Uiso 1 1 calc R U . . .
C131 C -0.0310(7) 0.6473(4) 0.0898(3) 0.074(2) Uani 1 1 d . U . . .
C132 C -0.1119(7) 0.6706(5) 0.0757(4) 0.082(2) Uani 1 1 d . U . . .
H132 H -0.145277 0.701440 0.090041 0.098 Uiso 1 1 calc R U . . .
C133 C -0.1416(8) 0.6488(5) 0.0419(4) 0.092(3) Uani 1 1 d . U . . .
H133 H -0.194287 0.664673 0.033327 0.110 Uiso 1 1 calc R U . . .
C134 C -0.0923(9) 0.6033(6) 0.0208(4) 0.103(3) Uani 1 1 d . U . . .
H134 H -0.112174 0.588360 -0.002282 0.124 Uiso 1 1 calc R U . . .
C135 C -0.0166(9) 0.5799(6) 0.0326(5) 0.114(3) Uani 1 1 d . U . . .
H135 H 0.014766 0.548492 0.018228 0.136 Uiso 1 1 calc R U . . .
C136 C 0.0172(8) 0.6025(5) 0.0670(4) 0.094(3) Uani 1 1 d . U . . .
H136 H 0.071225 0.586910 0.073917 0.113 Uiso 1 1 calc R U . . .
C137 C -0.0710(7) 0.6837(4) 0.1847(3) 0.073(2) Uani 1 1 d . U . . .
C138 C -0.0674(7) 0.7200(4) 0.2165(4) 0.081(2) Uani 1 1 d . U . . .
H138 H -0.026487 0.743036 0.209205 0.097 Uiso 1 1 calc R U . . .
C139 C -0.1248(8) 0.7225(5) 0.2601(4) 0.098(3) Uani 1 1 d . U . . .
H139 H -0.124047 0.748564 0.280791 0.118 Uiso 1 1 calc R U . . .
C140 C -0.1818(8) 0.6868(5) 0.2720(4) 0.105(3) Uani 1 1 d . U . . .
H140 H -0.216733 0.686544 0.301983 0.126 Uiso 1 1 calc R U . . .
C141 C -0.1880(9) 0.6505(6) 0.2396(5) 0.119(3) Uani 1 1 d . U . . .
H141 H -0.230572 0.628715 0.246272 0.143 Uiso 1 1 calc R U . . .
C142 C -0.1284(8) 0.6477(5) 0.1965(4) 0.095(3) Uani 1 1 d . U . . .
H142 H -0.127984 0.621250 0.175827 0.114 Uiso 1 1 calc R U . . .
C143 C 0.1011(7) 0.6351(4) 0.1453(4) 0.074(2) Uani 1 1 d . U . . .
C144 C 0.1809(7) 0.6433(4) 0.1194(4) 0.085(2) Uani 1 1 d . U . . .
H144 H 0.184451 0.672209 0.095699 0.102 Uiso 1 1 calc R U . . .
C145 C 0.2563(8) 0.6080(5) 0.1290(5) 0.101(3) Uani 1 1 d . U . . .
H145 H 0.309890 0.611580 0.110749 0.121 Uiso 1 1 calc R U . . .
C146 C 0.2484(9) 0.5690(5) 0.1654(5) 0.106(3) Uani 1 1 d . U . . .
H146 H 0.298129 0.546293 0.172808 0.127 Uiso 1 1 calc R U . . .
C147 C 0.1728(9) 0.5613(5) 0.1914(5) 0.107(3) Uani 1 1 d . U . . .
H147 H 0.171006 0.533232 0.215919 0.128 Uiso 1 1 calc R U . . .
C148 C 0.0949(8) 0.5951(5) 0.1823(4) 0.094(3) Uani 1 1 d . U . . .
H148 H 0.041909 0.590352 0.200679 0.113 Uiso 1 1 calc R U . . .
C149 C 0.2984(6) 1.0144(4) 0.2114(3) 0.0624(19) Uani 1 1 d . U . . .
C150 C 0.3858(6) 1.0115(4) 0.1921(4) 0.074(2) Uani 1 1 d . U . . .
H150 H 0.405848 1.003517 0.160587 0.088 Uiso 1 1 calc R U . . .
C151 C 0.4431(8) 1.0203(5) 0.2195(4) 0.090(3) Uani 1 1 d . U . . .
H151 H 0.501335 1.018170 0.206479 0.108 Uiso 1 1 calc R U . . .
C152 C 0.4131(8) 1.0322(5) 0.2655(4) 0.097(3) Uani 1 1 d . U . . .
H152 H 0.451740 1.037376 0.284022 0.116 Uiso 1 1 calc R U . . .
C153 C 0.3277(8) 1.0366(5) 0.2853(4) 0.099(3) Uani 1 1 d . U . . .
H153 H 0.308545 1.046260 0.316485 0.118 Uiso 1 1 calc R U . . .
C154 C 0.2692(7) 1.0266(4) 0.2588(4) 0.078(2) Uani 1 1 d . U . . .
H154 H 0.211472 1.028080 0.272466 0.094 Uiso 1 1 calc R U . . .
C155 C 0.1231(6) 1.0389(4) 0.1971(3) 0.0615(18) Uani 1 1 d . U . . .
C156 C 0.1164(6) 1.0940(4) 0.2074(3) 0.073(2) Uani 1 1 d . U . . .
H156 H 0.165850 1.109061 0.204952 0.088 Uiso 1 1 calc R U . . .
C157 C 0.0348(7) 1.1263(5) 0.2215(4) 0.084(3) Uani 1 1 d . U . . .
H157 H 0.030342 1.162559 0.228933 0.101 Uiso 1 1 calc R U . . .
C158 C -0.0360(7) 1.1048(5) 0.2243(4) 0.091(3) Uani 1 1 d . U . . .
H158 H -0.089603 1.126770 0.233270 0.109 Uiso 1 1 calc R U . . .
C159 C -0.0323(8) 1.0513(5) 0.2143(5) 0.098(3) Uani 1 1 d . U . . .
H159 H -0.082389 1.036872 0.216971 0.118 Uiso 1 1 calc R U . . .
C160 C 0.0484(6) 1.0191(4) 0.2001(4) 0.079(2) Uani 1 1 d . U . . .
H160 H 0.051422 0.983134 0.192467 0.095 Uiso 1 1 calc R U . . .
C161 C 0.2588(5) 1.0253(4) 0.1171(3) 0.0602(18) Uani 1 1 d . U . . .
C162 C 0.2882(6) 1.0758(4) 0.1079(4) 0.075(2) Uani 1 1 d . U . . .
H162 H 0.293011 1.095014 0.132947 0.091 Uiso 1 1 calc R U . . .
C163 C 0.3102(7) 1.0968(5) 0.0615(4) 0.087(3) Uani 1 1 d . U . . .
H163 H 0.327361 1.131224 0.055241 0.105 Uiso 1 1 calc R U . . .
C164 C 0.3069(7) 1.0676(5) 0.0250(4) 0.089(3) Uani 1 1 d . U . . .
H164 H 0.323983 1.081772 -0.006095 0.107 Uiso 1 1 calc R U . . .
C165 C 0.2791(6) 1.0181(5) 0.0329(4) 0.081(3) Uani 1 1 d . U . . .
H165 H 0.276432 0.998751 0.007484 0.098 Uiso 1 1 calc R U . . .
C166 C 0.2550(6) 0.9970(4) 0.0793(3) 0.066(2) Uani 1 1 d . U . . .
H166 H 0.236007 0.963172 0.085079 0.080 Uiso 1 1 calc R U . . .
C167 C 0.3567(6) 0.8346(4) 0.2655(3) 0.068(2) Uani 1 1 d . U . . .
C168 C 0.4135(7) 0.8696(5) 0.2504(4) 0.087(2) Uani 1 1 d . U . . .
H168 H 0.394580 0.903650 0.234840 0.104 Uiso 1 1 calc R U . . .
C169 C 0.4978(8) 0.8575(6) 0.2571(4) 0.102(3) Uani 1 1 d . U . . .
H169 H 0.534501 0.883066 0.247333 0.123 Uiso 1 1 calc R U . . .
C170 C 0.5259(7) 0.8064(5) 0.2785(4) 0.094(3) Uani 1 1 d . U . . .
H170 H 0.582579 0.796866 0.283330 0.112 Uiso 1 1 calc R U . . .
C171 C 0.4712(7) 0.7695(5) 0.2928(4) 0.097(3) Uani 1 1 d . U . . .
H171 H 0.490873 0.734850 0.307107 0.116 Uiso 1 1 calc R U . . .
C172 C 0.3873(7) 0.7832(5) 0.2862(4) 0.085(2) Uani 1 1 d . U . . .
H172 H 0.350662 0.757503 0.295792 0.102 Uiso 1 1 calc R U . . .
C173 C 0.1899(6) 0.8933(4) 0.3065(3) 0.079(2) Uani 1 1 d D U . . .
C174 C 0.2212(6) 0.8920(5) 0.3475(4) 0.106(3) Uani 1 1 d D U . . .
H174 H 0.275019 0.871399 0.350455 0.128 Uiso 1 1 calc R U . . .
C175 C 0.1721(8) 0.9217(6) 0.3844(4) 0.140(4) Uani 1 1 d D U . . .
H175 H 0.193956 0.922325 0.411896 0.168 Uiso 1 1 calc R U . . .
C176 C 0.0917(8) 0.9502(6) 0.3807(4) 0.139(4) Uani 1 1 d D U . . .
H176 H 0.057304 0.967873 0.406527 0.167 Uiso 1 1 calc R U . . .
C177 C 0.0614(7) 0.9528(6) 0.3389(4) 0.133(4) Uani 1 1 d D U . . .
H177 H 0.008350 0.974391 0.335471 0.159 Uiso 1 1 calc R U . . .
C178 C 0.1101(6) 0.9234(4) 0.3025(3) 0.096(3) Uani 1 1 d D U . . .
H178 H 0.088843 0.923721 0.274705 0.115 Uiso 1 1 calc R U . . .
C179 C 0.2014(6) 0.7915(4) 0.2643(3) 0.0656(19) Uani 1 1 d . U . . .
C180 C 0.1516(7) 0.7760(4) 0.3064(4) 0.082(2) Uani 1 1 d . U . . .
H180 H 0.140735 0.797393 0.332233 0.098 Uiso 1 1 calc R U . . .
C181 C 0.1177(7) 0.7276(5) 0.3098(5) 0.094(3) Uani 1 1 d . U . . .
H181 H 0.085854 0.715692 0.338565 0.113 Uiso 1 1 calc R U . . .
C182 C 0.1308(8) 0.6979(5) 0.2715(5) 0.097(3) Uani 1 1 d . U . . .
H182 H 0.103622 0.667503 0.273751 0.116 Uiso 1 1 calc R U . . .
C183 C 0.1799(7) 0.7104(4) 0.2318(4) 0.086(3) Uani 1 1 d . U . . .
H183 H 0.191291 0.687350 0.206980 0.103 Uiso 1 1 calc R U . . .
C184 C 0.2162(6) 0.7593(4) 0.2262(3) 0.070(2) Uani 1 1 d . U . . .
H184 H 0.249290 0.769641 0.197310 0.084 Uiso 1 1 calc R U . . .
C185 C 0.5024(5) 0.8162(3) -0.1132(3) 0.0533(17) Uani 1 1 d . U . . .
C186 C 0.5237(5) 0.7589(4) -0.1150(3) 0.0611(18) Uani 1 1 d . U . . .
H186 H 0.490508 0.736092 -0.094519 0.073 Uiso 1 1 calc R U . . .
C187 C 0.5944(6) 0.7356(4) -0.1473(4) 0.075(2) Uani 1 1 d . U . . .
H187 H 0.608760 0.697384 -0.148607 0.090 Uiso 1 1 calc R U . . .
C188 C 0.6432(6) 0.7703(5) -0.1775(4) 0.077(2) Uani 1 1 d . U . . .
H188 H 0.690962 0.755227 -0.199072 0.093 Uiso 1 1 calc R U . . .
C189 C 0.6219(6) 0.8253(5) -0.1759(4) 0.081(3) Uani 1 1 d . U . . .
H189 H 0.654949 0.848108 -0.196582 0.097 Uiso 1 1 calc R U . . .
C190 C 0.5520(6) 0.8487(4) -0.1442(3) 0.069(2) Uani 1 1 d . U . . .
H190 H 0.538229 0.887056 -0.143738 0.083 Uiso 1 1 calc R U . . .
C191 C 0.4149(5) 0.9166(3) -0.0734(3) 0.0515(16) Uani 1 1 d . U . . .
C192 C 0.3689(5) 0.9552(4) -0.1024(3) 0.0636(19) Uani 1 1 d . U . . .
H119 H 0.328986 0.943851 -0.116741 0.076 Uiso 1 1 calc R U . . .
C193 C 0.3804(6) 1.0099(4) -0.1105(4) 0.073(2) Uani 1 1 d . U . . .
H193 H 0.349702 1.034810 -0.130535 0.087 Uiso 1 1 calc R U . . .
C194 C 0.4382(5) 1.0266(4) -0.0882(3) 0.066(2) Uani 1 1 d . U . . .
H194 H 0.447278 1.063064 -0.093585 0.079 Uiso 1 1 calc R U . . .
C195 C 0.4815(6) 0.9912(4) -0.0591(3) 0.066(2) Uani 1 1 d . U . . .
H195 H 0.519683 1.003538 -0.044193 0.080 Uiso 1 1 calc R U . . .
C196 C 0.4708(5) 0.9365(3) -0.0506(3) 0.0580(18) Uani 1 1 d . U . . .
H196 H 0.500818 0.912827 -0.029558 0.070 Uiso 1 1 calc R U . . .
C197 C 0.3162(5) 0.8422(3) -0.0926(3) 0.0527(17) Uani 1 1 d . U . . .
C198 C 0.2372(5) 0.8493(3) -0.0635(3) 0.0605(18) Uani 1 1 d . U . . .
H198 H 0.233800 0.852870 -0.031255 0.073 Uiso 1 1 calc R U . . .
C199 C 0.1627(6) 0.8514(4) -0.0807(4) 0.073(2) Uani 1 1 d . U . . .
H199 H 0.109984 0.854968 -0.059945 0.088 Uiso 1 1 calc R U . . .
C200 C 0.1656(6) 0.8483(4) -0.1280(4) 0.077(2) Uani 1 1 d . U . . .
H200 H 0.115024 0.850022 -0.139554 0.092 Uiso 1 1 calc R U . . .
C201 C 0.2431(7) 0.8426(4) -0.1583(4) 0.077(2) Uani 1 1 d . U . . .
H201 H 0.245001 0.840626 -0.190575 0.092 Uiso 1 1 calc R U . . .
C202 C 0.3195(6) 0.8397(4) -0.1415(3) 0.0655(19) Uani 1 1 d . U . . .
H202 H 0.372027 0.836116 -0.162466 0.079 Uiso 1 1 calc R U . . .
C203 C 0.4512(6) 0.6545(3) 0.0176(3) 0.0613(19) Uani 1 1 d . U . . .
C204 C 0.4764(6) 0.6033(4) 0.0429(4) 0.075(2) Uani 1 1 d . U . . .
H204 H 0.517246 0.599949 0.062306 0.090 Uiso 1 1 calc R U . . .
C205 C 0.4403(7) 0.5582(4) 0.0388(4) 0.092(3) Uani 1 1 d . U . . .
H205 H 0.457133 0.524611 0.055504 0.111 Uiso 1 1 calc R U . . .
C206 C 0.3809(7) 0.5621(5) 0.0109(4) 0.091(3) Uani 1 1 d . U . . .
H206 H 0.358734 0.530919 0.007811 0.109 Uiso 1 1 calc R U . . .
C207 C 0.3528(7) 0.6115(4) -0.0130(4) 0.080(2) Uani 1 1 d . U . . .
H207 H 0.309886 0.614411 -0.030943 0.096 Uiso 1 1 calc R U . . .
C208 C 0.3896(5) 0.6577(4) -0.0100(3) 0.064(2) Uani 1 1 d . U . . .
H208 H 0.372118 0.691037 -0.027010 0.077 Uiso 1 1 calc R U . . .
C209 C 0.5175(6) 0.7065(4) 0.0826(3) 0.0634(19) Uani 1 1 d . U . . .
C210 C 0.4485(7) 0.7179(4) 0.1191(3) 0.077(2) Uani 1 1 d . U . . .
H210 H 0.392997 0.728320 0.112543 0.093 Uiso 1 1 calc R U . . .
C211 C 0.4620(8) 0.7139(5) 0.1653(4) 0.101(3) Uani 1 1 d . U . . .
H211 H 0.415792 0.723337 0.189762 0.122 Uiso 1 1 calc R U . . .
C212 C 0.5402(8) 0.6967(4) 0.1751(4) 0.089(3) Uani 1 1 d . U . . .
H212 H 0.547652 0.692915 0.206648 0.106 Uiso 1 1 calc R U . . .
C213 C 0.6092(7) 0.6847(4) 0.1406(4) 0.082(3) Uani 1 1 d . U . . .
H213 H 0.663817 0.673367 0.148261 0.098 Uiso 1 1 calc R U . . .
C214 C 0.5985(6) 0.6892(4) 0.0936(4) 0.073(2) Uani 1 1 d . U . . .
H214 H 0.645846 0.680578 0.069541 0.088 Uiso 1 1 calc R U . . .
C215 C 0.6054(5) 0.7016(4) -0.0145(3) 0.0609(19) Uani 1 1 d . U . . .
C216 C 0.6442(6) 0.6514(4) -0.0308(3) 0.074(2) Uani 1 1 d . U . . .
H216 H 0.615332 0.621522 -0.023562 0.089 Uiso 1 1 calc R U . . .
C217 C 0.7257(7) 0.6447(5) -0.0576(4) 0.092(3) Uani 1 1 d . U . . .
H217 H 0.752209 0.610367 -0.068413 0.111 Uiso 1 1 calc R U . . .
C218 C 0.7672(7) 0.6886(6) -0.0683(4) 0.093(3) Uani 1 1 d . U . . .
H218 H 0.821431 0.684322 -0.087593 0.112 Uiso 1 1 calc R U . . .
C219 C 0.7324(7) 0.7373(5) -0.0518(4) 0.092(3) Uani 1 1 d . U . . .
H219 H 0.763198 0.766355 -0.057966 0.110 Uiso 1 1 calc R U . . .
C220 C -0.0461(9) 0.7962(6) 0.5930(5) 0.121(3) Uani 1 1 d . U . . .
H220 H -0.024653 0.766484 0.574245 0.146 Uiso 1 1 calc R U . . .
C221 C 0.6496(6) 0.7449(4) -0.0254(4) 0.077(2) Uani 1 1 d . U . . .
H221 H 0.623978 0.779567 -0.014874 0.093 Uiso 1 1 calc R U . . .
C222 C 0.3293(5) 0.8468(3) 0.0914(3) 0.0487(15) Uani 1 1 d . U . . .
C223 C 0.2634(5) 0.8188(3) 0.0801(3) 0.0489(15) Uani 1 1 d . U . . .
C224 C 0.1805(5) 0.8144(3) 0.1009(3) 0.0467(15) Uani 1 1 d . U . . .
C225 C 0.1190(5) 0.8361(3) 0.1420(3) 0.0478(15) Uani 1 1 d . U . . .
C226 C 0.2190(5) 0.7677(3) 0.0400(3) 0.0536(17) Uani 1 1 d . U . . .
H226 H 0.217144 0.745170 0.016569 0.064 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.074(8) . ?
Cu1 N3 2.109(7) . ?
Cu1 P2 2.237(3) . ?
Cu1 P1 2.268(3) . ?
Cu2 N2 2.047(8) . ?
Cu2 N10 2.117(7) . ?
Cu2 P3 2.244(3) . ?
Cu2 P4 2.270(3) . ?
Cu3 N7 2.052(7) . ?
Cu3 N6 2.059(7) . ?
Cu3 P5 2.250(2) . ?
Cu3 P6 2.266(2) . ?
Cu4 N12 2.038(6) . ?
Cu4 N13 2.110(6) . ?
Cu4 P8 2.224(2) . ?
Cu4 P7 2.254(2) . ?
Cu5 N16 2.040(7) . ?
Cu5 N17 2.044(7) . ?
Cu5 P9 2.262(2) . ?
Cu5 P10 2.273(3) . ?
Cu6 N11 2.070(6) . ?
Cu6 N20 2.083(6) . ?
Cu6 P11 2.246(2) . ?
Cu6 P12 2.272(2) . ?
N1 C112 1.309(11) . ?
N1 C110 1.369(11) . ?
N2 C112 1.313(11) . ?
N2 C109 1.393(11) . ?
N3 C111 1.309(10) . ?
N3 N4 1.366(10) . ?
N4 N5 1.299(10) . ?
N5 N6 1.361(10) . ?
N5 H5 0.8600 . ?
N6 C111 1.286(10) . ?
N7 C108 1.318(10) . ?
N7 N8 1.356(10) . ?
N8 N9 1.295(11) . ?
N9 N10 1.354(10) . ?
N10 C108 1.312(11) . ?
N11 C226 1.326(9) . ?
N11 C223 1.376(9) . ?
N12 C226 1.328(9) . ?
N12 C224 1.380(9) . ?
N13 C225 1.301(9) . ?
N13 N14 1.360(9) . ?
N14 N15 1.301(9) . ?
N15 N16 1.375(9) . ?
N16 C225 1.331(9) . ?
N17 C222 1.326(9) . ?
N17 N18 1.373(9) . ?
N18 N19 1.327(9) . ?
N19 N20 1.350(8) . ?
N20 C222 1.329(9) . ?
P1 C7 1.772(13) . ?
P1 C12 1.820(10) . ?
P1 C1 1.867(12) . ?
P2 C30 1.819(10) . ?
P2 C18 1.831(10) . ?
P2 C24 1.849(11) . ?
P3 C48 1.768(14) . ?
P3 C42 1.804(13) . ?
P3 C36 1.843(10) . ?
P4 C54 1.819(10) . ?
P4 C60 1.822(9) . ?
P4 C66 1.834(10) . ?
P5 C72 1.821(9) . ?
P5 C78 1.836(9) . ?
P5 C84 1.838(8) . ?
P6 C102 1.830(9) . ?
P6 C90 1.831(9) . ?
P6 C96 1.844(8) . ?
P7 C125 1.822(8) . ?
P7 C113 1.825(9) . ?
P7 C119 1.829(8) . ?
P8 C131 1.809(9) . ?
P8 C137 1.820(10) . ?
P8 C143 1.846(10) . ?
P9 C155 1.812(9) . ?
P9 C149 1.832(8) . ?
P9 C161 1.835(9) . ?
P10 C173 1.828(7) . ?
P10 C167 1.835(9) . ?
P10 C179 1.848(9) . ?
P11 C191 1.820(8) . ?
P11 C197 1.829(8) . ?
P11 C185 1.837(8) . ?
P12 C203 1.820(9) . ?
P12 C209 1.834(9) . ?
P12 C215 1.835(9) . ?
C1 C2 1.291(17) . ?
C1 C6 1.410(18) . ?
C2 C3 1.49(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.32(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.34(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.417(18) . ?
C5 H5A 0.9300 . ?
C6 H6 0.9300 . ?
C7 C220 1.360(16) . ?
C7 C8 1.408(16) . ?
C8 C9 1.399(19) . ?
C8 H8 0.9300 . ?
C9 C10 1.322(19) . ?
C9 H9 0.9300 . ?
C10 C11 1.39(2) . ?
C10 H10 0.9300 . ?
C11 C220 1.419(19) . ?
C11 H11 0.9300 . ?
C12 C13 1.368(15) . ?
C12 C17 1.379(14) . ?
C13 C14 1.405(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.400(17) . ?
C14 H14 0.9300 . ?
C15 C16 1.340(17) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(13) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.374(14) . ?
C18 C19 1.380(15) . ?
C19 C20 1.380(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.366(16) . ?
C20 H20 0.9300 . ?
C21 C22 1.398(17) . ?
C21 H21 0.9300 . ?
C22 C23 1.382(14) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.364(14) . ?
C24 C29 1.404(15) . ?
C25 C26 1.421(16) . ?
C25 H25 0.9300 . ?
C26 C27 1.383(18) . ?
C26 H26 0.9300 . ?
C27 C28 1.279(17) . ?
C27 H27 0.9300 . ?
C28 C29 1.406(16) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C35 1.371(13) . ?
C30 C31 1.404(13) . ?
C31 C32 1.384(14) . ?
C31 H31 0.9300 . ?
C32 C33 1.366(15) . ?
C32 H32 0.9300 . ?
C33 C34 1.349(15) . ?
C33 H33 0.9300 . ?
C34 C35 1.403(14) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.361(8) . ?
C36 C41 1.378(8) . ?
C37 C38 1.386(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.371(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.366(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.381(8) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.350(17) . ?
C42 C47 1.438(18) . ?
C43 C44 1.372(17) . ?
C43 H43 0.9300 . ?
C44 C45 1.378(19) . ?
C44 H44 0.9300 . ?
C45 C46 1.371(19) . ?
C45 H45 0.9300 . ?
C46 C47 1.418(18) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.306(18) . ?
C48 C53 1.454(19) . ?
C49 C50 1.46(2) . ?
C49 H49 0.9300 . ?
C50 C51 1.30(2) . ?
C50 H50 0.9300 . ?
C51 C52 1.43(2) . ?
C51 H51 0.9300 . ?
C52 C53 1.42(2) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C55 1.383(13) . ?
C54 C59 1.387(14) . ?
C55 C56 1.390(14) . ?
C55 H55 0.9300 . ?
C56 C57 1.379(17) . ?
C56 H56 0.9300 . ?
C57 C58 1.370(17) . ?
C57 H57 0.9300 . ?
C58 C59 1.441(16) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 C65 1.379(13) . ?
C60 C61 1.408(13) . ?
C61 C62 1.414(12) . ?
C61 H61 0.9300 . ?
C62 C63 1.394(14) . ?
C62 H62 0.9300 . ?
C63 C64 1.351(14) . ?
C63 H63 0.9300 . ?
C64 C65 1.403(14) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 C71 1.380(13) . ?
C66 C67 1.388(13) . ?
C67 C68 1.399(14) . ?
C67 H67 0.9300 . ?
C68 C69 1.376(15) . ?
C68 H68 0.9300 . ?
C69 C70 1.371(15) . ?
C69 H69 0.9300 . ?
C70 C71 1.357(15) . ?
C70 H70 0.9300 . ?
C71 H71 0.9300 . ?
C72 C77 1.354(13) . ?
C72 C73 1.408(13) . ?
C73 C74 1.403(13) . ?
C73 H73 0.9300 . ?
C74 C75 1.337(16) . ?
C74 H74 0.9300 . ?
C75 C76 1.382(15) . ?
C75 H75 0.9300 . ?
C76 C77 1.435(13) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C78 C83 1.377(13) . ?
C78 C79 1.390(11) . ?
C79 C80 1.370(13) . ?
C79 H79 0.9300 . ?
C80 C81 1.373(15) . ?
C80 H80 0.9300 . ?
C81 C82 1.360(14) . ?
C81 H81 0.9300 . ?
C82 C83 1.373(13) . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C84 C85 1.354(12) . ?
C84 C89 1.398(12) . ?
C85 C86 1.390(12) . ?
C85 H85 0.9300 . ?
C86 C87 1.379(14) . ?
C86 H86 0.9300 . ?
C87 C88 1.357(13) . ?
C87 H87 0.9300 . ?
C88 C89 1.385(12) . ?
C88 H88 0.9300 . ?
C89 H89 0.9300 . ?
C90 C91 1.367(11) . ?
C90 C95 1.409(12) . ?
C91 C92 1.406(13) . ?
C91 H91 0.9300 . ?
C92 C93 1.300(14) . ?
C92 H92 0.9300 . ?
C93 C94 1.366(14) . ?
C93 H93 0.9300 . ?
C94 C95 1.361(13) . ?
C94 H94 0.9300 . ?
C95 H95 0.9300 . ?
C96 C97 1.350(11) . ?
C96 C101 1.365(12) . ?
C97 C98 1.391(11) . ?
C97 H97 0.9300 . ?
C98 C99 1.349(13) . ?
C98 H98 0.9300 . ?
C99 C100 1.388(14) . ?
C99 H99 0.9300 . ?
C100 C101 1.410(12) . ?
C100 H100 0.9300 . ?
C101 H101 0.9300 . ?
C102 C103 1.380(12) . ?
C102 C107 1.392(12) . ?
C103 C104 1.366(13) . ?
C103 H103 0.9300 . ?
C104 C105 1.369(14) . ?
C104 H104 0.9300 . ?
C105 C106 1.397(14) . ?
C105 H105 0.9300 . ?
C106 C107 1.369(13) . ?
C106 H106 0.9300 . ?
C107 H107 0.9300 . ?
C108 C109 1.459(11) . ?
C109 C110 1.353(12) . ?
C110 C111 1.519(12) . ?
C112 H112 0.9300 . ?
C113 C118 1.364(12) . ?
C113 C114 1.366(12) . ?
C114 C115 1.438(15) . ?
C114 H114 0.9300 . ?
C115 C116 1.362(15) . ?
C115 H115 0.9300 . ?
C116 C117 1.331(14) . ?
C116 H116 0.9300 . ?
C117 C118 1.388(13) . ?
C117 H117 0.9300 . ?
C118 H118 0.9300 . ?
C119 C124 1.383(11) . ?
C119 C120 1.399(11) . ?
C120 C121 1.406(12) . ?
C120 H120 0.9300 . ?
C121 C122 1.339(13) . ?
C121 H121 0.9300 . ?
C122 C123 1.381(13) . ?
C122 H122 0.9300 . ?
C123 C124 1.392(12) . ?
C123 H123 0.9300 . ?
C124 H124 0.9300 . ?
C125 C130 1.367(12) . ?
C125 C126 1.371(11) . ?
C126 C127 1.373(12) . ?
C126 H126 0.9300 . ?
C127 C128 1.368(14) . ?
C127 H127 0.9300 . ?
C128 C129 1.367(14) . ?
C128 H128 0.9300 . ?
C129 C130 1.381(13) . ?
C129 H129 0.9300 . ?
C130 H130 0.9300 . ?
C131 C136 1.374(14) . ?
C131 C132 1.432(13) . ?
C132 C133 1.368(13) . ?
C132 H132 0.9300 . ?
C133 C134 1.370(16) . ?
C133 H133 0.9300 . ?
C134 C135 1.334(16) . ?
C134 H134 0.9300 . ?
C135 C136 1.431(14) . ?
C135 H135 0.9300 . ?
C136 H136 0.9300 . ?
C137 C138 1.368(13) . ?
C137 C142 1.375(13) . ?
C138 C139 1.400(14) . ?
C138 H138 0.9300 . ?
C139 C140 1.363(15) . ?
C139 H139 0.9300 . ?
C140 C141 1.396(16) . ?
C140 H140 0.9300 . ?
C141 C142 1.407(15) . ?
C141 H141 0.9300 . ?
C142 H142 0.9300 . ?
C143 C148 1.368(14) . ?
C143 C144 1.389(14) . ?
C144 C145 1.404(14) . ?
C144 H144 0.9300 . ?
C145 C146 1.341(17) . ?
C145 H145 0.9300 . ?
C146 C147 1.331(17) . ?
C146 H146 0.9300 . ?
C147 C148 1.417(15) . ?
C147 H147 0.9300 . ?
C148 H148 0.9300 . ?
C149 C150 1.396(13) . ?
C149 C154 1.398(12) . ?
C150 C151 1.388(13) . ?
C150 H150 0.9300 . ?
C151 C152 1.362(15) . ?
C151 H151 0.9300 . ?
C152 C153 1.367(15) . ?
C152 H152 0.9300 . ?
C153 C154 1.397(14) . ?
C153 H153 0.9300 . ?
C154 H154 0.9300 . ?
C155 C160 1.368(13) . ?
C155 C156 1.404(12) . ?
C156 C157 1.406(13) . ?
C156 H156 0.9300 . ?
C157 C158 1.334(14) . ?
C157 H157 0.9300 . ?
C158 C159 1.370(15) . ?
C158 H158 0.9300 . ?
C159 C160 1.395(14) . ?
C159 H159 0.9300 . ?
C160 H160 0.9300 . ?
C161 C166 1.376(12) . ?
C161 C162 1.397(12) . ?
C162 C163 1.378(14) . ?
C162 H162 0.9300 . ?
C163 C164 1.356(15) . ?
C163 H163 0.9300 . ?
C164 C165 1.362(15) . ?
C164 H164 0.9300 . ?
C165 C166 1.385(12) . ?
C165 H165 0.9300 . ?
C166 H166 0.9300 . ?
C167 C168 1.354(13) . ?
C167 C172 1.381(13) . ?
C168 C169 1.379(14) . ?
C168 H168 0.9300 . ?
C169 C170 1.372(16) . ?
C169 H169 0.9300 . ?
C170 C171 1.361(15) . ?
C170 H170 0.9300 . ?
C171 C172 1.373(13) . ?
C171 H171 0.9300 . ?
C172 H172 0.9300 . ?
C173 C174 1.366(7) . ?
C173 C178 1.370(7) . ?
C174 C175 1.383(8) . ?
C174 H174 0.9300 . ?
C175 C176 1.364(8) . ?
C175 H175 0.9300 . ?
C176 C177 1.375(8) . ?
C176 H176 0.9300 . ?
C177 C178 1.366(8) . ?
C177 H177 0.9300 . ?
C178 H178 0.9300 . ?
C179 C180 1.370(13) . ?
C179 C184 1.384(12) . ?
C180 C181 1.392(14) . ?
C180 H180 0.9300 . ?
C181 C182 1.355(16) . ?
C181 H181 0.9300 . ?
C182 C183 1.295(15) . ?
C182 H182 0.9300 . ?
C183 C184 1.422(13) . ?
C183 H183 0.9300 . ?
C184 H184 0.9300 . ?
C185 C190 1.369(12) . ?
C185 C186 1.392(11) . ?
C186 C187 1.391(12) . ?
C186 H186 0.9300 . ?
C187 C188 1.386(14) . ?
C187 H187 0.9300 . ?
C188 C189 1.338(14) . ?
C188 H188 0.9300 . ?
C189 C190 1.376(12) . ?
C189 H189 0.9300 . ?
C190 H190 0.9300 . ?
C191 C192 1.390(11) . ?
C191 C196 1.403(10) . ?
C192 C193 1.386(12) . ?
C192 H119 0.9300 . ?
C193 C194 1.378(12) . ?
C193 H193 0.9300 . ?
C194 C195 1.332(12) . ?
C194 H194 0.9300 . ?
C195 C196 1.380(11) . ?
C195 H195 0.9300 . ?
C196 H196 0.9300 . ?
C197 C198 1.368(11) . ?
C197 C202 1.404(11) . ?
C198 C199 1.377(11) . ?
C198 H198 0.9300 . ?
C199 C200 1.362(13) . ?
C199 H199 0.9300 . ?
C200 C201 1.365(13) . ?
C200 H200 0.9300 . ?
C201 C202 1.394(12) . ?
C201 H201 0.9300 . ?
C202 H202 0.9300 . ?
C203 C208 1.375(12) . ?
C203 C204 1.412(12) . ?
C204 C205 1.377(14) . ?
C204 H204 0.9300 . ?
C205 C206 1.349(15) . ?
C205 H205 0.9300 . ?
C206 C207 1.369(15) . ?
C206 H206 0.9300 . ?
C207 C208 1.401(12) . ?
C207 H207 0.9300 . ?
C208 H208 0.9300 . ?
C209 C210 1.377(12) . ?
C209 C214 1.377(12) . ?
C210 C211 1.379(14) . ?
C210 H210 0.9300 . ?
C211 C212 1.322(15) . ?
C211 H211 0.9300 . ?
C212 C213 1.344(14) . ?
C212 H212 0.9300 . ?
C213 C214 1.387(13) . ?
C213 H213 0.9300 . ?
C214 H214 0.9300 . ?
C215 C216 1.363(12) . ?
C215 C221 1.370(13) . ?
C216 C217 1.373(13) . ?
C216 H216 0.9300 . ?
C217 C218 1.355(15) . ?
C217 H217 0.9300 . ?
C218 C219 1.323(15) . ?
C218 H218 0.9300 . ?
C219 C221 1.385(13) . ?
C219 H219 0.9300 . ?
C220 H220 0.9300 . ?
C221 H221 0.9300 . ?
C222 C223 1.478(10) . ?
C223 C224 1.369(10) . ?
C224 C225 1.463(10) . ?
C226 H226 0.9300 . ?

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
N1 Cu1 N3 80.7(3) . . ?
N1 Cu1 P2 116.4(2) . . ?
N3 Cu1 P2 112.8(2) . . ?
N1 Cu1 P1 110.3(2) . . ?
N3 Cu1 P1 102.7(2) . . ?
P2 Cu1 P1 124.41(10) . . ?
N2 Cu2 N10 80.8(3) . . ?
N2 Cu2 P3 118.3(2) . . ?
N10 Cu2 P3 114.0(2) . . ?
N2 Cu2 P4 110.1(2) . . ?
N10 Cu2 P4 103.0(2) . . ?
P3 Cu2 P4 122.05(11) . . ?
N7 Cu3 N6 103.8(3) . . ?
N7 Cu3 P5 118.1(2) . . ?
N6 Cu3 P5 105.8(2) . . ?
N7 Cu3 P6 102.5(2) . . ?
N6 Cu3 P6 112.0(2) . . ?
P5 Cu3 P6 114.27(9) . . ?
N12 Cu4 N13 80.9(2) . . ?
N12 Cu4 P8 118.21(19) . . ?
N13 Cu4 P8 115.0(2) . . ?
N12 Cu4 P7 112.4(2) . . ?
N13 Cu4 P7 100.55(19) . . ?
P8 Cu4 P7 121.07(9) . . ?
N16 Cu5 N17 103.8(3) . . ?
N16 Cu5 P9 118.5(2) . . ?
N17 Cu5 P9 105.0(2) . . ?
N16 Cu5 P10 100.6(2) . . ?
N17 Cu5 P10 112.8(2) . . ?
P9 Cu5 P10 115.85(9) . . ?
N11 Cu6 N20 81.6(2) . . ?
N11 Cu6 P11 113.33(19) . . ?
N20 Cu6 P11 116.18(19) . . ?
N11 Cu6 P12 105.31(19) . . ?
N20 Cu6 P12 106.00(19) . . ?
P11 Cu6 P12 125.46(9) . . ?
C112 N1 C110 103.8(8) . . ?
C112 N1 Cu1 143.6(6) . . ?
C110 N1 Cu1 112.5(6) . . ?
C112 N2 C109 103.2(8) . . ?
C112 N2 Cu2 145.3(7) . . ?
C109 N2 Cu2 111.5(6) . . ?
C111 N3 N4 104.1(7) . . ?
C111 N3 Cu1 113.9(6) . . ?
N4 N3 Cu1 141.1(6) . . ?
N5 N4 N3 107.5(7) . . ?
N4 N5 N6 110.6(7) . . ?
N4 N5 H5 124.7 . . ?
N6 N5 H5 124.7 . . ?
C111 N6 N5 103.1(7) . . ?
C111 N6 Cu3 132.9(7) . . ?
N5 N6 Cu3 122.3(6) . . ?
C108 N7 N8 105.0(7) . . ?
C108 N7 Cu3 130.5(6) . . ?
N8 N7 Cu3 122.7(6) . . ?
N9 N8 N7 109.4(7) . . ?
N8 N9 N10 108.4(7) . . ?
C108 N10 N9 105.8(7) . . ?
C108 N10 Cu2 112.9(6) . . ?
N9 N10 Cu2 140.2(6) . . ?
C226 N11 C223 102.8(6) . . ?
C226 N11 Cu6 145.0(5) . . ?
C223 N11 Cu6 111.9(5) . . ?
C226 N12 C224 103.7(6) . . ?
C226 N12 Cu4 143.9(5) . . ?
C224 N12 Cu4 112.4(5) . . ?
C225 N13 N14 105.4(6) . . ?
C225 N13 Cu4 111.9(5) . . ?
N14 N13 Cu4 141.8(5) . . ?
N15 N14 N13 108.3(6) . . ?
N14 N15 N16 110.1(6) . . ?
C225 N16 N15 102.7(6) . . ?
C225 N16 Cu5 132.9(5) . . ?
N15 N16 Cu5 122.4(5) . . ?
C222 N17 N18 104.7(6) . . ?
C222 N17 Cu5 132.6(5) . . ?
N18 N17 Cu5 121.9(5) . . ?
N19 N18 N17 109.0(6) . . ?
N18 N19 N20 108.3(6) . . ?
C222 N20 N19 106.2(6) . . ?
C222 N20 Cu6 111.9(5) . . ?
N19 N20 Cu6 141.7(5) . . ?
C7 P1 C12 104.8(5) . . ?
C7 P1 C1 102.7(6) . . ?
C12 P1 C1 104.6(5) . . ?
C7 P1 Cu1 118.1(4) . . ?
C12 P1 Cu1 109.7(4) . . ?
C1 P1 Cu1 115.6(5) . . ?
C30 P2 C18 103.9(4) . . ?
C30 P2 C24 102.3(5) . . ?
C18 P2 C24 101.9(5) . . ?
C30 P2 Cu1 114.0(3) . . ?
C18 P2 Cu1 117.3(4) . . ?
C24 P2 Cu1 115.4(3) . . ?
C48 P3 C42 104.0(7) . . ?
C48 P3 C36 100.5(7) . . ?
C42 P3 C36 104.3(7) . . ?
C48 P3 Cu2 114.6(5) . . ?
C42 P3 Cu2 117.6(4) . . ?
C36 P3 Cu2 113.8(4) . . ?
C54 P4 C60 104.2(4) . . ?
C54 P4 C66 104.5(5) . . ?
C60 P4 C66 102.5(4) . . ?
C54 P4 Cu2 113.7(3) . . ?
C60 P4 Cu2 116.4(3) . . ?
C66 P4 Cu2 114.2(3) . . ?
C72 P5 C78 105.4(4) . . ?
C72 P5 C84 101.2(4) . . ?
C78 P5 C84 103.9(4) . . ?
C72 P5 Cu3 118.8(3) . . ?
C78 P5 Cu3 110.5(3) . . ?
C84 P5 Cu3 115.5(3) . . ?
C102 P6 C90 105.9(4) . . ?
C102 P6 C96 102.1(4) . . ?
C90 P6 C96 104.1(4) . . ?
C102 P6 Cu3 119.1(3) . . ?
C90 P6 Cu3 109.2(3) . . ?
C96 P6 Cu3 115.1(3) . . ?
C125 P7 C113 103.4(4) . . ?
C125 P7 C119 103.8(4) . . ?
C113 P7 C119 103.3(4) . . ?
C125 P7 Cu4 114.6(3) . . ?
C113 P7 Cu4 111.6(3) . . ?
C119 P7 Cu4 118.5(3) . . ?
C131 P8 C137 105.2(5) . . ?
C131 P8 C143 102.7(5) . . ?
C137 P8 C143 102.4(5) . . ?
C131 P8 Cu4 115.3(3) . . ?
C137 P8 Cu4 112.9(3) . . ?
C143 P8 Cu4 116.7(3) . . ?
C155 P9 C149 103.9(4) . . ?
C155 P9 C161 102.3(4) . . ?
C149 P9 C161 103.4(4) . . ?
C155 P9 Cu5 118.7(3) . . ?
C149 P9 Cu5 112.7(3) . . ?
C161 P9 Cu5 114.2(3) . . ?
C173 P10 C167 103.8(4) . . ?
C173 P10 C179 102.8(5) . . ?
C167 P10 C179 104.3(4) . . ?
C173 P10 Cu5 115.7(3) . . ?
C167 P10 Cu5 116.6(3) . . ?
C179 P10 Cu5 112.1(3) . . ?
C191 P11 C197 101.0(3) . . ?
C191 P11 C185 102.1(4) . . ?
C197 P11 C185 104.3(4) . . ?
C191 P11 Cu6 118.5(3) . . ?
C197 P11 Cu6 114.2(3) . . ?
C185 P11 Cu6 114.7(3) . . ?
C203 P12 C209 102.8(4) . . ?
C203 P12 C215 104.3(4) . . ?
C209 P12 C215 103.1(4) . . ?
C203 P12 Cu6 114.1(3) . . ?
C209 P12 Cu6 113.1(3) . . ?
C215 P12 Cu6 117.7(3) . . ?
C2 C1 C6 123.5(13) . . ?
C2 C1 P1 125.3(13) . . ?
C6 C1 P1 111.1(10) . . ?
C1 C2 C3 120.9(16) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 106.9(16) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
C3 C4 C5 139(2) . . ?
C3 C4 H4 110.4 . . ?
C5 C4 H4 110.4 . . ?
C4 C5 C6 108.4(18) . . ?
C4 C5 H5A 125.8 . . ?
C6 C5 H5A 125.8 . . ?
C1 C6 C5 120.0(15) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C220 C7 C8 114.1(13) . . ?
C220 C7 P1 121.0(10) . . ?
C8 C7 P1 124.9(10) . . ?
C9 C8 C7 124.1(13) . . ?
C9 C8 H8 118.0 . . ?
C7 C8 H8 118.0 . . ?
C10 C9 C8 119.2(16) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 120.2(17) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C220 119.2(15) . . ?
C10 C11 H11 120.4 . . ?
C220 C11 H11 120.4 . . ?
C13 C12 C17 118.1(10) . . ?
C13 C12 P1 123.5(9) . . ?
C17 C12 P1 118.1(8) . . ?
C12 C13 C14 120.3(12) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 118.3(13) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C16 C15 C14 122.2(12) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C17 117.4(13) . . ?
C15 C16 H16 121.3 . . ?
C17 C16 H16 121.3 . . ?
C12 C17 C16 123.3(11) . . ?
C12 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
C23 C18 C19 119.3(10) . . ?
C23 C18 P2 123.4(9) . . ?
C19 C18 P2 117.3(8) . . ?
C20 C19 C18 119.7(12) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 120.9(13) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 120.0(12) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 118.4(12) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C18 C23 C22 121.5(12) . . ?
C18 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C25 C24 C29 119.3(11) . . ?
C25 C24 P2 118.2(9) . . ?
C29 C24 P2 122.5(9) . . ?
C24 C25 C26 118.1(13) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
C27 C26 C25 118.5(14) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C28 C27 C26 125.4(15) . . ?
C28 C27 H27 117.3 . . ?
C26 C27 H27 117.3 . . ?
C27 C28 C29 117.0(14) . . ?
C27 C28 H28 121.5 . . ?
C29 C28 H28 121.5 . . ?
C24 C29 C28 121.7(12) . . ?
C24 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C35 C30 C31 118.6(9) . . ?
C35 C30 P2 118.5(7) . . ?
C31 C30 P2 122.9(8) . . ?
C32 C31 C30 120.3(11) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 119.3(11) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C34 C33 C32 121.9(11) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 119.3(11) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C30 C35 C34 120.6(10) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C41 120.4(7) . . ?
C37 C36 P3 116.2(8) . . ?
C41 C36 P3 123.4(9) . . ?
C36 C37 C38 120.8(7) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C39 C38 C37 118.5(7) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C40 C39 C38 121.0(7) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C41 120.3(7) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C36 C41 C40 119.0(7) . . ?
C36 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
C43 C42 C47 117.1(13) . . ?
C43 C42 P3 121.1(11) . . ?
C47 C42 P3 121.7(11) . . ?
C42 C43 C44 125.6(14) . . ?
C42 C43 H43 117.2 . . ?
C44 C43 H43 117.2 . . ?
C43 C44 C45 116.0(15) . . ?
C43 C44 H44 122.0 . . ?
C45 C44 H44 122.0 . . ?
C46 C45 C44 123.0(16) . . ?
C46 C45 H45 118.5 . . ?
C44 C45 H45 118.5 . . ?
C45 C46 C47 119.4(16) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C46 C47 C42 118.1(14) . . ?
C46 C47 H47 120.9 . . ?
C42 C47 H47 120.9 . . ?
C49 C48 C53 117.7(15) . . ?
C49 C48 P3 120.9(12) . . ?
C53 C48 P3 121.0(12) . . ?
C48 C49 C50 125.7(16) . . ?
C48 C49 H49 117.1 . . ?
C50 C49 H49 117.1 . . ?
C51 C50 C49 111.2(19) . . ?
C51 C50 H50 124.4 . . ?
C49 C50 H50 124.4 . . ?
C50 C51 C52 132(2) . . ?
C50 C51 H51 113.9 . . ?
C52 C51 H51 113.9 . . ?
C53 C52 C51 111.5(18) . . ?
C53 C52 H52 124.3 . . ?
C51 C52 H52 124.3 . . ?
C52 C53 C48 121.2(16) . . ?
C52 C53 H53 119.4 . . ?
C48 C53 H53 119.4 . . ?
C55 C54 C59 119.0(10) . . ?
C55 C54 P4 124.7(8) . . ?
C59 C54 P4 116.1(8) . . ?
C54 C55 C56 122.1(11) . . ?
C54 C55 H55 118.9 . . ?
C56 C55 H55 118.9 . . ?
C57 C56 C55 117.4(12) . . ?
C57 C56 H56 121.3 . . ?
C55 C56 H56 121.3 . . ?
C58 C57 C56 123.7(12) . . ?
C58 C57 H57 118.2 . . ?
C56 C57 H57 118.2 . . ?
C57 C58 C59 116.9(12) . . ?
C57 C58 H58 121.5 . . ?
C59 C58 H58 121.5 . . ?
C54 C59 C58 120.3(11) . . ?
C54 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C65 C60 C61 119.2(9) . . ?
C65 C60 P4 118.8(8) . . ?
C61 C60 P4 122.0(8) . . ?
C60 C61 C62 119.5(10) . . ?
C60 C61 H61 120.2 . . ?
C62 C61 H61 120.2 . . ?
C63 C62 C61 119.5(10) . . ?
C63 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
C64 C63 C62 120.3(10) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C65 121.0(11) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 H64 119.5 . . ?
C60 C65 C64 120.3(10) . . ?
C60 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C71 C66 C67 119.1(10) . . ?
C71 C66 P4 124.1(8) . . ?
C67 C66 P4 116.7(8) . . ?
C66 C67 C68 118.6(11) . . ?
C66 C67 H67 120.7 . . ?
C68 C67 H67 120.7 . . ?
C69 C68 C67 121.8(12) . . ?
C69 C68 H68 119.1 . . ?
C67 C68 H68 119.1 . . ?
C70 C69 C68 117.4(12) . . ?
C70 C69 H69 121.3 . . ?
C68 C69 H69 121.3 . . ?
C71 C70 C69 122.1(12) . . ?
C71 C70 H70 118.9 . . ?
C69 C70 H70 118.9 . . ?
C70 C71 C66 120.7(11) . . ?
C70 C71 H71 119.7 . . ?
C66 C71 H71 119.7 . . ?
C77 C72 C73 119.4(9) . . ?
C77 C72 P5 117.8(7) . . ?
C73 C72 P5 122.8(8) . . ?
C74 C73 C72 119.9(11) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C75 C74 C73 119.8(11) . . ?
C75 C74 H74 120.1 . . ?
C73 C74 H74 120.1 . . ?
C74 C75 C76 122.3(11) . . ?
C74 C75 H75 118.8 . . ?
C76 C75 H75 118.8 . . ?
C75 C76 C77 118.0(11) . . ?
C75 C76 H76 121.0 . . ?
C77 C76 H76 121.0 . . ?
C72 C77 C76 120.5(10) . . ?
C72 C77 H77 119.7 . . ?
C76 C77 H77 119.7 . . ?
C83 C78 C79 117.7(9) . . ?
C83 C78 P5 120.9(7) . . ?
C79 C78 P5 119.7(7) . . ?
C80 C79 C78 121.1(10) . . ?
C80 C79 H79 119.4 . . ?
C78 C79 H79 119.4 . . ?
C79 C80 C81 120.2(10) . . ?
C79 C80 H80 119.9 . . ?
C81 C80 H80 119.9 . . ?
C82 C81 C80 119.2(11) . . ?
C82 C81 H81 120.4 . . ?
C80 C81 H81 120.4 . . ?
C81 C82 C83 121.0(11) . . ?
C81 C82 H82 119.5 . . ?
C83 C82 H82 119.5 . . ?
C82 C83 C78 120.7(10) . . ?
C82 C83 H83 119.6 . . ?
C78 C83 H83 119.6 . . ?
C85 C84 C89 119.6(8) . . ?
C85 C84 P5 119.0(7) . . ?
C89 C84 P5 121.4(7) . . ?
C84 C85 C86 121.2(10) . . ?
C84 C85 H85 119.4 . . ?
C86 C85 H85 119.4 . . ?
C87 C86 C85 119.2(10) . . ?
C87 C86 H86 120.4 . . ?
C85 C86 H86 120.4 . . ?
C88 C87 C86 120.0(9) . . ?
C88 C87 H87 120.0 . . ?
C86 C87 H87 120.0 . . ?
C87 C88 C89 121.1(9) . . ?
C87 C88 H88 119.4 . . ?
C89 C88 H88 119.4 . . ?
C88 C89 C84 118.9(9) . . ?
C88 C89 H89 120.6 . . ?
C84 C89 H89 120.6 . . ?
C91 C90 C95 118.1(9) . . ?
C91 C90 P6 124.6(7) . . ?
C95 C90 P6 117.2(7) . . ?
C90 C91 C92 119.3(9) . . ?
C90 C91 H91 120.4 . . ?
C92 C91 H91 120.4 . . ?
C93 C92 C91 120.4(11) . . ?
C93 C92 H92 119.8 . . ?
C91 C92 H92 119.8 . . ?
C92 C93 C94 123.0(11) . . ?
C92 C93 H93 118.5 . . ?
C94 C93 H93 118.5 . . ?
C95 C94 C93 118.1(10) . . ?
C95 C94 H94 120.9 . . ?
C93 C94 H94 120.9 . . ?
C94 C95 C90 121.1(10) . . ?
C94 C95 H95 119.5 . . ?
C90 C95 H95 119.5 . . ?
C97 C96 C101 119.8(8) . . ?
C97 C96 P6 123.9(7) . . ?
C101 C96 P6 116.3(6) . . ?
C96 C97 C98 120.4(9) . . ?
C96 C97 H97 119.8 . . ?
C98 C97 H97 119.8 . . ?
C99 C98 C97 120.6(9) . . ?
C99 C98 H98 119.7 . . ?
C97 C98 H98 119.7 . . ?
C98 C99 C100 120.3(9) . . ?
C98 C99 H99 119.8 . . ?
C100 C99 H99 119.8 . . ?
C99 C100 C101 118.0(10) . . ?
C99 C100 H100 121.0 . . ?
C101 C100 H100 121.0 . . ?
C96 C101 C100 120.9(9) . . ?
C96 C101 H101 119.6 . . ?
C100 C101 H101 119.6 . . ?
C103 C102 C107 118.1(9) . . ?
C103 C102 P6 123.9(8) . . ?
C107 C102 P6 117.7(7) . . ?
C104 C103 C102 121.3(10) . . ?
C104 C103 H103 119.3 . . ?
C102 C103 H103 119.3 . . ?
C103 C104 C105 120.7(10) . . ?
C103 C104 H104 119.7 . . ?
C105 C104 H104 119.7 . . ?
C104 C105 C106 118.9(10) . . ?
C104 C105 H105 120.5 . . ?
C106 C105 H105 120.5 . . ?
C107 C106 C105 120.2(10) . . ?
C107 C106 H106 119.9 . . ?
C105 C106 H106 119.9 . . ?
C106 C107 C102 120.7(10) . . ?
C106 C107 H107 119.7 . . ?
C102 C107 H107 119.7 . . ?
N10 C108 N7 111.4(8) . . ?
N10 C108 C109 116.6(8) . . ?
N7 C108 C109 132.0(8) . . ?
C110 C109 N2 107.8(8) . . ?
C110 C109 C108 134.2(9) . . ?
N2 C109 C108 117.9(8) . . ?
C109 C110 N1 109.0(8) . . ?
C109 C110 C111 134.5(8) . . ?
N1 C110 C111 116.5(8) . . ?
N6 C111 N3 114.8(8) . . ?
N6 C111 C110 129.2(8) . . ?
N3 C111 C110 116.0(7) . . ?
N1 C112 N2 116.2(8) . . ?
N1 C112 H112 121.9 . . ?
N2 C112 H112 121.9 . . ?
C118 C113 C114 119.7(9) . . ?
C118 C113 P7 118.0(7) . . ?
C114 C113 P7 122.2(7) . . ?
C113 C114 C115 117.4(10) . . ?
C113 C114 H114 121.3 . . ?
C115 C114 H114 121.3 . . ?
C116 C115 C114 121.3(11) . . ?
C116 C115 H115 119.3 . . ?
C114 C115 H115 119.3 . . ?
C117 C116 C115 118.9(11) . . ?
C117 C116 H116 120.5 . . ?
C115 C116 H116 120.5 . . ?
C116 C117 C118 121.0(10) . . ?
C116 C117 H117 119.5 . . ?
C118 C117 H117 119.5 . . ?
C113 C118 C117 121.1(9) . . ?
C113 C118 H118 119.5 . . ?
C117 C118 H118 119.5 . . ?
C124 C119 C120 120.4(8) . . ?
C124 C119 P7 117.8(6) . . ?
C120 C119 P7 121.7(7) . . ?
C119 C120 C121 118.0(9) . . ?
C119 C120 H120 121.0 . . ?
C121 C120 H120 121.0 . . ?
C122 C121 C120 121.5(9) . . ?
C122 C121 H121 119.2 . . ?
C120 C121 H121 119.2 . . ?
C121 C122 C123 120.2(9) . . ?
C121 C122 H122 119.9 . . ?
C123 C122 H122 119.9 . . ?
C122 C123 C124 120.5(9) . . ?
C122 C123 H123 119.8 . . ?
C124 C123 H123 119.8 . . ?
C119 C124 C123 119.1(9) . . ?
C119 C124 H124 120.5 . . ?
C123 C124 H124 120.5 . . ?
C130 C125 C126 117.5(8) . . ?
C130 C125 P7 117.9(7) . . ?
C126 C125 P7 124.6(7) . . ?
C125 C126 C127 121.6(9) . . ?
C125 C126 H126 119.2 . . ?
C127 C126 H126 119.2 . . ?
C128 C127 C126 120.1(10) . . ?
C128 C127 H127 119.9 . . ?
C126 C127 H127 119.9 . . ?
C129 C128 C127 119.2(10) . . ?
C129 C128 H128 120.4 . . ?
C127 C128 H128 120.4 . . ?
C128 C129 C130 119.9(11) . . ?
C128 C129 H129 120.1 . . ?
C130 C129 H129 120.1 . . ?
C125 C130 C129 121.6(10) . . ?
C125 C130 H130 119.2 . . ?
C129 C130 H130 119.2 . . ?
C136 C131 C132 117.0(9) . . ?
C136 C131 P8 124.4(8) . . ?
C132 C131 P8 117.9(8) . . ?
C133 C132 C131 122.2(11) . . ?
C133 C132 H132 118.9 . . ?
C131 C132 H132 118.9 . . ?
C132 C133 C134 118.9(11) . . ?
C132 C133 H133 120.5 . . ?
C134 C133 H133 120.5 . . ?
C135 C134 C133 121.4(11) . . ?
C135 C134 H134 119.3 . . ?
C133 C134 H134 119.3 . . ?
C134 C135 C136 121.0(12) . . ?
C134 C135 H135 119.5 . . ?
C136 C135 H135 119.5 . . ?
C131 C136 C135 119.4(11) . . ?
C131 C136 H136 120.3 . . ?
C135 C136 H136 120.3 . . ?
C138 C137 C142 119.8(10) . . ?
C138 C137 P8 116.1(7) . . ?
C142 C137 P8 124.0(8) . . ?
C137 C138 C139 120.4(10) . . ?
C137 C138 H138 119.8 . . ?
C139 C138 H138 119.8 . . ?
C140 C139 C138 120.0(11) . . ?
C140 C139 H139 120.0 . . ?
C138 C139 H139 120.0 . . ?
C139 C140 C141 120.3(11) . . ?
C139 C140 H140 119.9 . . ?
C141 C140 H140 119.9 . . ?
C140 C141 C142 118.7(11) . . ?
C140 C141 H141 120.7 . . ?
C142 C141 H141 120.7 . . ?
C137 C142 C141 120.4(11) . . ?
C137 C142 H142 119.8 . . ?
C141 C142 H142 119.8 . . ?
C148 C143 C144 120.8(10) . . ?
C148 C143 P8 123.1(9) . . ?
C144 C143 P8 115.9(8) . . ?
C143 C144 C145 120.2(11) . . ?
C143 C144 H144 119.9 . . ?
C145 C144 H144 119.9 . . ?
C146 C145 C144 117.7(13) . . ?
C146 C145 H145 121.2 . . ?
C144 C145 H145 121.2 . . ?
C147 C146 C145 123.1(13) . . ?
C147 C146 H146 118.5 . . ?
C145 C146 H146 118.5 . . ?
C146 C147 C148 121.1(12) . . ?
C146 C147 H147 119.4 . . ?
C148 C147 H147 119.4 . . ?
C143 C148 C147 117.0(12) . . ?
C143 C148 H148 121.5 . . ?
C147 C148 H148 121.5 . . ?
C150 C149 C154 118.9(9) . . ?
C150 C149 P9 120.6(7) . . ?
C154 C149 P9 120.0(8) . . ?
C151 C150 C149 120.8(10) . . ?
C151 C150 H150 119.6 . . ?
C149 C150 H150 119.6 . . ?
C152 C151 C150 119.1(11) . . ?
C152 C151 H151 120.4 . . ?
C150 C151 H151 120.4 . . ?
C151 C152 C153 121.8(11) . . ?
C151 C152 H152 119.1 . . ?
C153 C152 H152 119.1 . . ?
C152 C153 C154 119.9(12) . . ?
C152 C153 H153 120.0 . . ?
C154 C153 H153 120.0 . . ?
C153 C154 C149 119.3(11) . . ?
C153 C154 H154 120.3 . . ?
C149 C154 H154 120.3 . . ?
C160 C155 C156 117.7(9) . . ?
C160 C155 P9 119.3(7) . . ?
C156 C155 P9 123.0(7) . . ?
C155 C156 C157 120.0(10) . . ?
C155 C156 H156 120.0 . . ?
C157 C156 H156 120.0 . . ?
C158 C157 C156 119.9(10) . . ?
C158 C157 H157 120.1 . . ?
C156 C157 H157 120.1 . . ?
C157 C158 C159 122.0(11) . . ?
C157 C158 H158 119.0 . . ?
C159 C158 H158 119.0 . . ?
C158 C159 C160 118.4(12) . . ?
C158 C159 H159 120.8 . . ?
C160 C159 H159 120.8 . . ?
C155 C160 C159 122.0(10) . . ?
C155 C160 H160 119.0 . . ?
C159 C160 H160 119.0 . . ?
C166 C161 C162 118.8(9) . . ?
C166 C161 P9 118.3(7) . . ?
C162 C161 P9 122.9(7) . . ?
C163 C162 C161 119.5(10) . . ?
C163 C162 H162 120.2 . . ?
C161 C162 H162 120.2 . . ?
C164 C163 C162 120.2(11) . . ?
C164 C163 H163 119.9 . . ?
C162 C163 H163 119.9 . . ?
C163 C164 C165 121.5(11) . . ?
C163 C164 H164 119.2 . . ?
C165 C164 H164 119.2 . . ?
C164 C165 C166 118.8(11) . . ?
C164 C165 H165 120.6 . . ?
C166 C165 H165 120.6 . . ?
C161 C166 C165 121.0(10) . . ?
C161 C166 H166 119.5 . . ?
C165 C166 H166 119.5 . . ?
C168 C167 C172 117.4(10) . . ?
C168 C167 P10 118.8(8) . . ?
C172 C167 P10 123.8(8) . . ?
C167 C168 C169 123.3(11) . . ?
C167 C168 H168 118.3 . . ?
C169 C168 H168 118.3 . . ?
C170 C169 C168 117.9(12) . . ?
C170 C169 H169 121.1 . . ?
C168 C169 H169 121.1 . . ?
C171 C170 C169 120.3(11) . . ?
C171 C170 H170 119.9 . . ?
C169 C170 H170 119.9 . . ?
C170 C171 C172 120.4(11) . . ?
C170 C171 H171 119.8 . . ?
C172 C171 H171 119.8 . . ?
C171 C172 C167 120.7(11) . . ?
C171 C172 H172 119.7 . . ?
C167 C172 H172 119.7 . . ?
C174 C173 C178 119.9(6) . . ?
C174 C173 P10 124.9(6) . . ?
C178 C173 P10 115.1(6) . . ?
C173 C174 C175 119.4(6) . . ?
C173 C174 H174 120.3 . . ?
C175 C174 H174 120.3 . . ?
C176 C175 C174 120.3(7) . . ?
C176 C175 H175 119.9 . . ?
C174 C175 H175 119.9 . . ?
C175 C176 C177 120.2(7) . . ?
C175 C176 H176 119.9 . . ?
C177 C176 H176 119.9 . . ?
C178 C177 C176 119.1(7) . . ?
C178 C177 H177 120.4 . . ?
C176 C177 H177 120.4 . . ?
C177 C178 C173 121.0(6) . . ?
C177 C178 H178 119.5 . . ?
C173 C178 H178 119.5 . . ?
C180 C179 C184 119.7(9) . . ?
C180 C179 P10 122.9(7) . . ?
C184 C179 P10 117.3(8) . . ?
C179 C180 C181 118.9(10) . . ?
C179 C180 H180 120.6 . . ?
C181 C180 H180 120.6 . . ?
C182 C181 C180 120.2(11) . . ?
C182 C181 H181 119.9 . . ?
C180 C181 H181 119.9 . . ?
C183 C182 C181 122.4(12) . . ?
C183 C182 H182 118.8 . . ?
C181 C182 H182 118.8 . . ?
C182 C183 C184 119.7(11) . . ?
C182 C183 H183 120.1 . . ?
C184 C183 H183 120.1 . . ?
C179 C184 C183 118.9(10) . . ?
C179 C184 H184 120.5 . . ?
C183 C184 H184 120.5 . . ?
C190 C185 C186 118.5(8) . . ?
C190 C185 P11 124.3(7) . . ?
C186 C185 P11 117.2(6) . . ?
C187 C186 C185 120.4(9) . . ?
C187 C186 H186 119.8 . . ?
C185 C186 H186 119.8 . . ?
C188 C187 C186 119.0(9) . . ?
C188 C187 H187 120.5 . . ?
C186 C187 H187 120.5 . . ?
C189 C188 C187 120.4(9) . . ?
C189 C188 H188 119.8 . . ?
C187 C188 H188 119.8 . . ?
C188 C189 C190 121.0(10) . . ?
C188 C189 H189 119.5 . . ?
C190 C189 H189 119.5 . . ?
C185 C190 C189 120.8(9) . . ?
C185 C190 H190 119.6 . . ?
C189 C190 H190 119.6 . . ?
C192 C191 C196 116.5(7) . . ?
C192 C191 P11 123.8(6) . . ?
C196 C191 P11 119.5(6) . . ?
C193 C192 C191 122.3(8) . . ?
C193 C192 H119 118.8 . . ?
C191 C192 H119 118.8 . . ?
C194 C193 C192 118.4(9) . . ?
C194 C193 H193 120.8 . . ?
C192 C193 H193 120.8 . . ?
C195 C194 C193 120.9(9) . . ?
C195 C194 H194 119.6 . . ?
C193 C194 H194 119.6 . . ?
C194 C195 C196 121.5(9) . . ?
C194 C195 H195 119.2 . . ?
C196 C195 H195 119.2 . . ?
C195 C196 C191 120.3(8) . . ?
C195 C196 H196 119.9 . . ?
C191 C196 H196 119.9 . . ?
C198 C197 C202 118.3(8) . . ?
C198 C197 P11 118.6(6) . . ?
C202 C197 P11 122.8(6) . . ?
C197 C198 C199 121.4(9) . . ?
C197 C198 H198 119.3 . . ?
C199 C198 H198 119.3 . . ?
C200 C199 C198 120.5(9) . . ?
C200 C199 H199 119.8 . . ?
C198 C199 H199 119.8 . . ?
C199 C200 C201 119.5(9) . . ?
C199 C200 H200 120.2 . . ?
C201 C200 H200 120.2 . . ?
C200 C201 C202 121.0(10) . . ?
C200 C201 H201 119.5 . . ?
C202 C201 H201 119.5 . . ?
C201 C202 C197 119.1(9) . . ?
C201 C202 H202 120.4 . . ?
C197 C202 H202 120.4 . . ?
C208 C203 C204 118.1(8) . . ?
C208 C203 P12 120.0(7) . . ?
C204 C203 P12 121.9(7) . . ?
C205 C204 C203 119.9(10) . . ?
C205 C204 H204 120.1 . . ?
C203 C204 H204 120.1 . . ?
C206 C205 C204 121.1(11) . . ?
C206 C205 H205 119.5 . . ?
C204 C205 H205 119.5 . . ?
C205 C206 C207 120.8(11) . . ?
C205 C206 H206 119.6 . . ?
C207 C206 H206 119.6 . . ?
C206 C207 C208 119.2(10) . . ?
C206 C207 H207 120.4 . . ?
C208 C207 H207 120.4 . . ?
C203 C208 C207 120.9(9) . . ?
C203 C208 H208 119.5 . . ?
C207 C208 H208 119.5 . . ?
C210 C209 C214 118.7(9) . . ?
C210 C209 P12 118.2(7) . . ?
C214 C209 P12 123.2(7) . . ?
C209 C210 C211 119.7(10) . . ?
C209 C210 H210 120.1 . . ?
C211 C210 H210 120.1 . . ?
C212 C211 C210 120.5(11) . . ?
C212 C211 H211 119.7 . . ?
C210 C211 H211 119.7 . . ?
C211 C212 C213 121.6(11) . . ?
C211 C212 H212 119.2 . . ?
C213 C212 H212 119.2 . . ?
C212 C213 C214 119.6(10) . . ?
C212 C213 H213 120.2 . . ?
C214 C213 H213 120.2 . . ?
C209 C214 C213 119.8(10) . . ?
C209 C214 H214 120.1 . . ?
C213 C214 H214 120.1 . . ?
C216 C215 C221 118.6(9) . . ?
C216 C215 P12 124.2(8) . . ?
C221 C215 P12 117.2(7) . . ?
C215 C216 C217 120.5(10) . . ?
C215 C216 H216 119.8 . . ?
C217 C216 H216 119.8 . . ?
C218 C217 C216 119.5(11) . . ?
C218 C217 H217 120.3 . . ?
C216 C217 H217 120.3 . . ?
C219 C218 C217 121.4(10) . . ?
C219 C218 H218 119.3 . . ?
C217 C218 H218 119.3 . . ?
C218 C219 C221 119.6(11) . . ?
C218 C219 H219 120.2 . . ?
C221 C219 H219 120.2 . . ?
C7 C220 C11 122.8(14) . . ?
C7 C220 H220 118.6 . . ?
C11 C220 H220 118.6 . . ?
C215 C221 C219 120.3(10) . . ?
C215 C221 H221 119.8 . . ?
C219 C221 H221 119.8 . . ?
N17 C222 N20 111.9(7) . . ?
N17 C222 C223 129.7(7) . . ?
N20 C222 C223 118.5(7) . . ?
C224 C223 N11 109.7(6) . . ?
C224 C223 C222 134.5(7) . . ?
N11 C223 C222 115.8(7) . . ?
C223 C224 N12 107.7(6) . . ?
C223 C224 C225 136.0(7) . . ?
N12 C224 C225 116.3(6) . . ?
N13 C225 N16 113.4(7) . . ?
N13 C225 C224 118.2(7) . . ?
N16 C225 C224 128.4(7) . . ?
N11 C226 N12 116.1(7) . . ?
N11 C226 H226 122.0 . . ?
N12 C226 H226 122.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C111 N3 N4 N5 -0.3(10) . . . . ?
Cu1 N3 N4 N5 -167.2(7) . . . . ?
N3 N4 N5 N6 -0.4(10) . . . . ?
N4 N5 N6 C111 0.9(10) . . . . ?
N4 N5 N6 Cu3 -165.9(6) . . . . ?
C108 N7 N8 N9 -2.2(9) . . . . ?
Cu3 N7 N8 N9 -168.4(6) . . . . ?
N7 N8 N9 N10 2.2(10) . . . . ?
N8 N9 N10 C108 -1.2(10) . . . . ?
N8 N9 N10 Cu2 -167.5(7) . . . . ?
C225 N13 N14 N15 -0.4(9) . . . . ?
Cu4 N13 N14 N15 -167.9(7) . . . . ?
N13 N14 N15 N16 0.5(9) . . . . ?
N14 N15 N16 C225 -0.3(9) . . . . ?
N14 N15 N16 Cu5 -166.4(5) . . . . ?
C222 N17 N18 N19 0.3(9) . . . . ?
Cu5 N17 N18 N19 -170.4(5) . . . . ?
N17 N18 N19 N20 -0.4(9) . . . . ?
N18 N19 N20 C222 0.3(9) . . . . ?
N18 N19 N20 Cu6 -172.6(6) . . . . ?
C7 P1 C1 C2 -13.3(14) . . . . ?
C12 P1 C1 C2 95.9(13) . . . . ?
Cu1 P1 C1 C2 -143.4(11) . . . . ?
C7 P1 C1 C6 163.4(9) . . . . ?
C12 P1 C1 C6 -87.4(10) . . . . ?
Cu1 P1 C1 C6 33.3(10) . . . . ?
C6 C1 C2 C3 2(2) . . . . ?
P1 C1 C2 C3 178.6(11) . . . . ?
C1 C2 C3 C4 -7(2) . . . . ?
C2 C3 C4 C5 15(3) . . . . ?
C3 C4 C5 C6 -14(3) . . . . ?
C2 C1 C6 C5 -1(2) . . . . ?
P1 C1 C6 C5 -177.3(11) . . . . ?
C4 C5 C6 C1 4(2) . . . . ?
C12 P1 C7 C220 153.1(11) . . . . ?
C1 P1 C7 C220 -97.8(12) . . . . ?
Cu1 P1 C7 C220 30.6(13) . . . . ?
C12 P1 C7 C8 -27.6(13) . . . . ?
C1 P1 C7 C8 81.5(12) . . . . ?
Cu1 P1 C7 C8 -150.1(10) . . . . ?
C220 C7 C8 C9 1(2) . . . . ?
P1 C7 C8 C9 -178.8(13) . . . . ?
C7 C8 C9 C10 4(3) . . . . ?
C8 C9 C10 C11 -6(3) . . . . ?
C9 C10 C11 C220 3(3) . . . . ?
C7 P1 C12 C13 113.2(11) . . . . ?
C1 P1 C12 C13 5.5(12) . . . . ?
Cu1 P1 C12 C13 -119.0(10) . . . . ?
C7 P1 C12 C17 -73.5(10) . . . . ?
C1 P1 C12 C17 178.9(9) . . . . ?
Cu1 P1 C12 C17 54.3(10) . . . . ?
C17 C12 C13 C14 0.0(19) . . . . ?
P1 C12 C13 C14 173.4(10) . . . . ?
C12 C13 C14 C15 -3(2) . . . . ?
C13 C14 C15 C16 7(2) . . . . ?
C14 C15 C16 C17 -8(2) . . . . ?
C13 C12 C17 C16 -1.2(18) . . . . ?
P1 C12 C17 C16 -174.9(9) . . . . ?
C15 C16 C17 C12 4.9(18) . . . . ?
C30 P2 C18 C23 92.4(10) . . . . ?
C24 P2 C18 C23 -13.7(10) . . . . ?
Cu1 P2 C18 C23 -140.8(8) . . . . ?
C30 P2 C18 C19 -88.9(9) . . . . ?
C24 P2 C18 C19 165.1(9) . . . . ?
Cu1 P2 C18 C19 38.0(10) . . . . ?
C23 C18 C19 C20 2.6(17) . . . . ?
P2 C18 C19 C20 -176.3(9) . . . . ?
C18 C19 C20 C21 -0.9(19) . . . . ?
C19 C20 C21 C22 -3(2) . . . . ?
C20 C21 C22 C23 4.3(19) . . . . ?
C19 C18 C23 C22 -0.8(17) . . . . ?
P2 C18 C23 C22 178.0(9) . . . . ?
C21 C22 C23 C18 -2.6(18) . . . . ?
C30 P2 C24 C25 165.6(8) . . . . ?
C18 P2 C24 C25 -87.0(9) . . . . ?
Cu1 P2 C24 C25 41.3(9) . . . . ?
C30 P2 C24 C29 -15.2(9) . . . . ?
C18 P2 C24 C29 92.1(9) . . . . ?
Cu1 P2 C24 C29 -139.6(8) . . . . ?
C29 C24 C25 C26 -2.5(16) . . . . ?
P2 C24 C25 C26 176.6(9) . . . . ?
C24 C25 C26 C27 3.7(19) . . . . ?
C25 C26 C27 C28 -3(2) . . . . ?
C26 C27 C28 C29 0(2) . . . . ?
C25 C24 C29 C28 0.2(16) . . . . ?
P2 C24 C29 C28 -179.0(8) . . . . ?
C27 C28 C29 C24 1.1(18) . . . . ?
C18 P2 C30 C35 173.3(8) . . . . ?
C24 P2 C30 C35 -80.9(9) . . . . ?
Cu1 P2 C30 C35 44.4(9) . . . . ?
C18 P2 C30 C31 -9.4(10) . . . . ?
C24 P2 C30 C31 96.4(10) . . . . ?
Cu1 P2 C30 C31 -138.3(8) . . . . ?
C35 C30 C31 C32 -0.2(17) . . . . ?
P2 C30 C31 C32 -177.6(9) . . . . ?
C30 C31 C32 C33 1.2(18) . . . . ?
C31 C32 C33 C34 -2(2) . . . . ?
C32 C33 C34 C35 0.8(19) . . . . ?
C31 C30 C35 C34 -0.4(16) . . . . ?
P2 C30 C35 C34 177.0(8) . . . . ?
C33 C34 C35 C30 0.1(17) . . . . ?
C48 P3 C36 C37 -164.8(12) . . . . ?
C42 P3 C36 C37 87.8(13) . . . . ?
Cu2 P3 C36 C37 -41.7(13) . . . . ?
C48 P3 C36 C41 16.5(15) . . . . ?
C42 P3 C36 C41 -91.0(14) . . . . ?
Cu2 P3 C36 C41 139.5(12) . . . . ?
C41 C36 C37 C38 -1(2) . . . . ?
P3 C36 C37 C38 -179.4(12) . . . . ?
C36 C37 C38 C39 1(3) . . . . ?
C37 C38 C39 C40 -1(3) . . . . ?
C38 C39 C40 C41 -1(3) . . . . ?
C37 C36 C41 C40 -1(2) . . . . ?
P3 C36 C41 C40 178.1(12) . . . . ?
C39 C40 C41 C36 1(3) . . . . ?
C48 P3 C42 C43 88.3(13) . . . . ?
C36 P3 C42 C43 -166.8(12) . . . . ?
Cu2 P3 C42 C43 -39.6(14) . . . . ?
C48 P3 C42 C47 -96.9(13) . . . . ?
C36 P3 C42 C47 8.0(14) . . . . ?
Cu2 P3 C42 C47 135.1(11) . . . . ?
C47 C42 C43 C44 12(2) . . . . ?
P3 C42 C43 C44 -173.2(13) . . . . ?
C42 C43 C44 C45 -9(3) . . . . ?
C43 C44 C45 C46 3(3) . . . . ?
C44 C45 C46 C47 -1(3) . . . . ?
C45 C46 C47 C42 3(3) . . . . ?
C43 C42 C47 C46 -9(2) . . . . ?
P3 C42 C47 C46 176.5(12) . . . . ?
C42 P3 C48 C49 -158.6(14) . . . . ?
C36 P3 C48 C49 93.6(15) . . . . ?
Cu2 P3 C48 C49 -28.9(16) . . . . ?
C42 P3 C48 C53 13.9(15) . . . . ?
C36 P3 C48 C53 -93.8(14) . . . . ?
Cu2 P3 C48 C53 143.7(12) . . . . ?
C53 C48 C49 C50 7(3) . . . . ?
P3 C48 C49 C50 180.0(14) . . . . ?
C48 C49 C50 C51 -8(3) . . . . ?
C49 C50 C51 C52 4(4) . . . . ?
C50 C51 C52 C53 0(4) . . . . ?
C51 C52 C53 C48 -2(3) . . . . ?
C49 C48 C53 C52 -2(3) . . . . ?
P3 C48 C53 C52 -174.3(15) . . . . ?
C60 P4 C54 C55 7.4(11) . . . . ?
C66 P4 C54 C55 114.6(10) . . . . ?
Cu2 P4 C54 C55 -120.3(9) . . . . ?
C60 P4 C54 C59 -177.3(9) . . . . ?
C66 P4 C54 C59 -70.1(10) . . . . ?
Cu2 P4 C54 C59 55.0(10) . . . . ?
C59 C54 C55 C56 -1.1(18) . . . . ?
P4 C54 C55 C56 174.1(9) . . . . ?
C54 C55 C56 C57 5.8(19) . . . . ?
C55 C56 C57 C58 -9(2) . . . . ?
C56 C57 C58 C59 8(2) . . . . ?
C55 C54 C59 C58 -0.5(19) . . . . ?
P4 C54 C59 C58 -176.1(10) . . . . ?
C57 C58 C59 C54 -3(2) . . . . ?
C54 P4 C60 C65 -105.0(8) . . . . ?
C66 P4 C60 C65 146.3(8) . . . . ?
Cu2 P4 C60 C65 21.0(9) . . . . ?
C54 P4 C60 C61 74.3(9) . . . . ?
C66 P4 C60 C61 -34.4(9) . . . . ?
Cu2 P4 C60 C61 -159.7(7) . . . . ?
C65 C60 C61 C62 -0.5(14) . . . . ?
P4 C60 C61 C62 -179.9(7) . . . . ?
C60 C61 C62 C63 2.6(15) . . . . ?
C61 C62 C63 C64 -4.1(16) . . . . ?
C62 C63 C64 C65 3.5(17) . . . . ?
C61 C60 C65 C64 -0.1(15) . . . . ?
P4 C60 C65 C64 179.3(8) . . . . ?
C63 C64 C65 C60 -1.4(17) . . . . ?
C54 P4 C66 C71 -12.1(9) . . . . ?
C60 P4 C66 C71 96.4(9) . . . . ?
Cu2 P4 C66 C71 -136.9(7) . . . . ?
C54 P4 C66 C67 165.7(7) . . . . ?
C60 P4 C66 C67 -85.9(8) . . . . ?
Cu2 P4 C66 C67 40.9(8) . . . . ?
C71 C66 C67 C68 -2.0(15) . . . . ?
P4 C66 C67 C68 -179.9(8) . . . . ?
C66 C67 C68 C69 5.0(17) . . . . ?
C67 C68 C69 C70 -6.9(18) . . . . ?
C68 C69 C70 C71 6.1(18) . . . . ?
C69 C70 C71 C66 -3.4(17) . . . . ?
C67 C66 C71 C70 1.3(15) . . . . ?
P4 C66 C71 C70 179.0(8) . . . . ?
C78 P5 C72 C77 -156.3(7) . . . . ?
C84 P5 C72 C77 95.7(8) . . . . ?
Cu3 P5 C72 C77 -31.9(8) . . . . ?
C78 P5 C72 C73 25.8(8) . . . . ?
C84 P5 C72 C73 -82.1(8) . . . . ?
Cu3 P5 C72 C73 150.3(6) . . . . ?
C77 C72 C73 C74 -2.3(14) . . . . ?
P5 C72 C73 C74 175.5(7) . . . . ?
C72 C73 C74 C75 1.4(16) . . . . ?
C73 C74 C75 C76 0.0(18) . . . . ?
C74 C75 C76 C77 -0.5(17) . . . . ?
C73 C72 C77 C76 1.8(14) . . . . ?
P5 C72 C77 C76 -176.1(7) . . . . ?
C75 C76 C77 C72 -0.4(15) . . . . ?
C72 P5 C78 C83 -144.3(8) . . . . ?
C84 P5 C78 C83 -38.4(8) . . . . ?
Cu3 P5 C78 C83 86.1(7) . . . . ?
C72 P5 C78 C79 50.5(8) . . . . ?
C84 P5 C78 C79 156.5(7) . . . . ?
Cu3 P5 C78 C79 -79.1(8) . . . . ?
C83 C78 C79 C80 2.1(14) . . . . ?
P5 C78 C79 C80 167.7(7) . . . . ?
C78 C79 C80 C81 -0.8(15) . . . . ?
C79 C80 C81 C82 0.0(16) . . . . ?
C80 C81 C82 C83 -0.6(17) . . . . ?
C81 C82 C83 C78 1.9(16) . . . . ?
C79 C78 C83 C82 -2.6(14) . . . . ?
P5 C78 C83 C82 -168.1(8) . . . . ?
C72 P5 C84 C85 -123.7(8) . . . . ?
C78 P5 C84 C85 127.2(8) . . . . ?
Cu3 P5 C84 C85 6.1(9) . . . . ?
C72 P5 C84 C89 53.9(9) . . . . ?
C78 P5 C84 C89 -55.3(8) . . . . ?
Cu3 P5 C84 C89 -176.4(6) . . . . ?
C89 C84 C85 C86 1.1(15) . . . . ?
P5 C84 C85 C86 178.6(8) . . . . ?
C84 C85 C86 C87 0.8(16) . . . . ?
C85 C86 C87 C88 -2.5(16) . . . . ?
C86 C87 C88 C89 2.3(15) . . . . ?
C87 C88 C89 C84 -0.4(14) . . . . ?
C85 C84 C89 C88 -1.3(14) . . . . ?
P5 C84 C89 C88 -178.8(7) . . . . ?
C102 P6 C90 C91 100.1(8) . . . . ?
C96 P6 C90 C91 -7.1(9) . . . . ?
Cu3 P6 C90 C91 -130.6(7) . . . . ?
C102 P6 C90 C95 -83.1(7) . . . . ?
C96 P6 C90 C95 169.7(7) . . . . ?
Cu3 P6 C90 C95 46.3(7) . . . . ?
C95 C90 C91 C92 -1.2(13) . . . . ?
P6 C90 C91 C92 175.6(7) . . . . ?
C90 C91 C92 C93 2.1(15) . . . . ?
C91 C92 C93 C94 -1.3(17) . . . . ?
C92 C93 C94 C95 -0.5(17) . . . . ?
C93 C94 C95 C90 1.5(15) . . . . ?
C91 C90 C95 C94 -0.6(14) . . . . ?
P6 C90 C95 C94 -177.6(8) . . . . ?
C102 P6 C96 C97 -7.0(9) . . . . ?
C90 P6 C96 C97 103.0(8) . . . . ?
Cu3 P6 C96 C97 -137.5(7) . . . . ?
C102 P6 C96 C101 170.7(7) . . . . ?
C90 P6 C96 C101 -79.3(8) . . . . ?
Cu3 P6 C96 C101 40.2(8) . . . . ?
C101 C96 C97 C98 -2.7(14) . . . . ?
P6 C96 C97 C98 174.9(7) . . . . ?
C96 C97 C98 C99 3.8(15) . . . . ?
C97 C98 C99 C100 -3.1(16) . . . . ?
C98 C99 C100 C101 1.3(16) . . . . ?
C97 C96 C101 C100 1.0(14) . . . . ?
P6 C96 C101 C100 -176.8(8) . . . . ?
C99 C100 C101 C96 -0.3(15) . . . . ?
C90 P6 C102 C103 -32.7(9) . . . . ?
C96 P6 C102 C103 75.9(8) . . . . ?
Cu3 P6 C102 C103 -156.1(7) . . . . ?
C90 P6 C102 C107 153.2(7) . . . . ?
C96 P6 C102 C107 -98.2(7) . . . . ?
Cu3 P6 C102 C107 29.8(8) . . . . ?
C107 C102 C103 C104 -1.9(14) . . . . ?
P6 C102 C103 C104 -176.0(8) . . . . ?
C102 C103 C104 C105 2.5(16) . . . . ?
C103 C104 C105 C106 -1.8(16) . . . . ?
C104 C105 C106 C107 0.6(16) . . . . ?
C105 C106 C107 C102 -0.1(15) . . . . ?
C103 C102 C107 C106 0.7(14) . . . . ?
P6 C102 C107 C106 175.2(8) . . . . ?
N9 N10 C108 N7 -0.2(10) . . . . ?
Cu2 N10 C108 N7 170.4(5) . . . . ?
N9 N10 C108 C109 -177.0(7) . . . . ?
Cu2 N10 C108 C109 -6.4(9) . . . . ?
N8 N7 C108 N10 1.4(9) . . . . ?
Cu3 N7 C108 N10 166.1(6) . . . . ?
N8 N7 C108 C109 177.6(8) . . . . ?
Cu3 N7 C108 C109 -17.8(13) . . . . ?
C112 N2 C109 C110 0.8(10) . . . . ?
Cu2 N2 C109 C110 -178.2(6) . . . . ?
C112 N2 C109 C108 177.1(7) . . . . ?
Cu2 N2 C109 C108 -1.9(10) . . . . ?
N10 C108 C109 C110 -179.1(10) . . . . ?
N7 C108 C109 C110 4.9(17) . . . . ?
N10 C108 C109 N2 5.8(12) . . . . ?
N7 C108 C109 N2 -170.2(8) . . . . ?
N2 C109 C110 N1 -0.4(10) . . . . ?
C108 C109 C110 N1 -175.8(9) . . . . ?
N2 C109 C110 C111 -178.9(9) . . . . ?
C108 C109 C110 C111 5.6(18) . . . . ?
C112 N1 C110 C109 -0.2(10) . . . . ?
Cu1 N1 C110 C109 178.7(6) . . . . ?
C112 N1 C110 C111 178.6(7) . . . . ?
Cu1 N1 C110 C111 -2.4(9) . . . . ?
N5 N6 C111 N3 -1.2(10) . . . . ?
Cu3 N6 C111 N3 163.6(6) . . . . ?
N5 N6 C111 C110 178.2(8) . . . . ?
Cu3 N6 C111 C110 -17.0(14) . . . . ?
N4 N3 C111 N6 1.0(11) . . . . ?
Cu1 N3 C111 N6 172.0(6) . . . . ?
N4 N3 C111 C110 -178.5(7) . . . . ?
Cu1 N3 C111 C110 -7.5(10) . . . . ?
C109 C110 C111 N6 5.9(17) . . . . ?
N1 C110 C111 N6 -172.6(9) . . . . ?
C109 C110 C111 N3 -174.7(10) . . . . ?
N1 C110 C111 N3 6.8(11) . . . . ?
C110 N1 C112 N2 0.8(11) . . . . ?
Cu1 N1 C112 N2 -177.6(7) . . . . ?
C109 N2 C112 N1 -1.0(11) . . . . ?
Cu2 N2 C112 N1 177.3(8) . . . . ?
C125 P7 C113 C118 173.9(8) . . . . ?
C119 P7 C113 C118 -78.2(8) . . . . ?
Cu4 P7 C113 C118 50.2(8) . . . . ?
C125 P7 C113 C114 -4.6(10) . . . . ?
C119 P7 C113 C114 103.3(9) . . . . ?
Cu4 P7 C113 C114 -128.3(8) . . . . ?
C118 C113 C114 C115 0.4(16) . . . . ?
P7 C113 C114 C115 178.8(9) . . . . ?
C113 C114 C115 C116 -6(2) . . . . ?
C114 C115 C116 C117 8(2) . . . . ?
C115 C116 C117 C118 -4(2) . . . . ?
C114 C113 C118 C117 3.9(15) . . . . ?
P7 C113 C118 C117 -174.6(8) . . . . ?
C116 C117 C118 C113 -2.4(17) . . . . ?
C125 P7 C119 C124 -96.6(7) . . . . ?
C113 P7 C119 C124 155.7(7) . . . . ?
Cu4 P7 C119 C124 31.8(7) . . . . ?
C125 P7 C119 C120 86.5(7) . . . . ?
C113 P7 C119 C120 -21.1(8) . . . . ?
Cu4 P7 C119 C120 -145.1(6) . . . . ?
C124 C119 C120 C121 3.3(12) . . . . ?
P7 C119 C120 C121 -179.9(6) . . . . ?
C119 C120 C121 C122 -1.3(14) . . . . ?
C120 C121 C122 C123 1.7(15) . . . . ?
C121 C122 C123 C124 -4.1(15) . . . . ?
C120 C119 C124 C123 -5.6(13) . . . . ?
P7 C119 C124 C123 177.5(7) . . . . ?
C122 C123 C124 C119 6.0(14) . . . . ?
C113 P7 C125 C130 -78.0(8) . . . . ?
C119 P7 C125 C130 174.4(7) . . . . ?
Cu4 P7 C125 C130 43.7(8) . . . . ?
C113 P7 C125 C126 103.3(8) . . . . ?
C119 P7 C125 C126 -4.2(8) . . . . ?
Cu4 P7 C125 C126 -135.0(7) . . . . ?
C130 C125 C126 C127 1.1(13) . . . . ?
P7 C125 C126 C127 179.8(7) . . . . ?
C125 C126 C127 C128 -0.1(15) . . . . ?
C126 C127 C128 C129 0.4(16) . . . . ?
C127 C128 C129 C130 -1.7(17) . . . . ?
C126 C125 C130 C129 -2.5(14) . . . . ?
P7 C125 C130 C129 178.8(8) . . . . ?
C128 C129 C130 C125 2.9(16) . . . . ?
C137 P8 C131 C136 -125.1(10) . . . . ?
C143 P8 C131 C136 -18.3(11) . . . . ?
Cu4 P8 C131 C136 109.8(9) . . . . ?
C137 P8 C131 C132 64.3(9) . . . . ?
C143 P8 C131 C132 171.2(8) . . . . ?
Cu4 P8 C131 C132 -60.8(9) . . . . ?
C136 C131 C132 C133 1.4(16) . . . . ?
P8 C131 C132 C133 172.6(9) . . . . ?
C131 C132 C133 C134 0.0(17) . . . . ?
C132 C133 C134 C135 0(2) . . . . ?
C133 C134 C135 C136 -2(2) . . . . ?
C132 C131 C136 C135 -2.8(17) . . . . ?
P8 C131 C136 C135 -173.4(9) . . . . ?
C134 C135 C136 C131 3(2) . . . . ?
C131 P8 C137 C138 -165.5(8) . . . . ?
C143 P8 C137 C138 87.5(9) . . . . ?
Cu4 P8 C137 C138 -38.9(9) . . . . ?
C131 P8 C137 C142 17.8(11) . . . . ?
C143 P8 C137 C142 -89.2(11) . . . . ?
Cu4 P8 C137 C142 144.4(9) . . . . ?
C142 C137 C138 C139 -3.2(17) . . . . ?
P8 C137 C138 C139 179.9(9) . . . . ?
C137 C138 C139 C140 3.4(19) . . . . ?
C138 C139 C140 C141 -5(2) . . . . ?
C139 C140 C141 C142 6(2) . . . . ?
C138 C137 C142 C141 4.7(19) . . . . ?
P8 C137 C142 C141 -178.7(10) . . . . ?
C140 C141 C142 C137 -6(2) . . . . ?
C131 P8 C143 C148 -87.2(10) . . . . ?
C137 P8 C143 C148 21.8(10) . . . . ?
Cu4 P8 C143 C148 145.7(8) . . . . ?
C131 P8 C143 C144 97.5(8) . . . . ?
C137 P8 C143 C144 -153.5(8) . . . . ?
Cu4 P8 C143 C144 -29.6(9) . . . . ?
C148 C143 C144 C145 4.2(16) . . . . ?
P8 C143 C144 C145 179.6(8) . . . . ?
C143 C144 C145 C146 -3.9(17) . . . . ?
C144 C145 C146 C147 2(2) . . . . ?
C145 C146 C147 C148 -1(2) . . . . ?
C144 C143 C148 C147 -2.7(16) . . . . ?
P8 C143 C148 C147 -177.8(8) . . . . ?
C146 C147 C148 C143 1.1(18) . . . . ?
C155 P9 C149 C150 -148.7(8) . . . . ?
C161 P9 C149 C150 -42.2(8) . . . . ?
Cu5 P9 C149 C150 81.6(8) . . . . ?
C155 P9 C149 C154 38.5(9) . . . . ?
C161 P9 C149 C154 144.9(8) . . . . ?
Cu5 P9 C149 C154 -91.3(8) . . . . ?
C154 C149 C150 C151 0.2(14) . . . . ?
P9 C149 C150 C151 -172.7(8) . . . . ?
C149 C150 C151 C152 -0.3(16) . . . . ?
C150 C151 C152 C153 -1.2(19) . . . . ?
C151 C152 C153 C154 2.7(19) . . . . ?
C152 C153 C154 C149 -2.6(17) . . . . ?
C150 C149 C154 C153 1.2(15) . . . . ?
P9 C149 C154 C153 174.1(8) . . . . ?
C149 P9 C155 C160 -146.3(8) . . . . ?
C161 P9 C155 C160 106.4(8) . . . . ?
Cu5 P9 C155 C160 -20.3(9) . . . . ?
C149 P9 C155 C156 36.6(9) . . . . ?
C161 P9 C155 C156 -70.7(8) . . . . ?
Cu5 P9 C155 C156 162.6(7) . . . . ?
C160 C155 C156 C157 1.7(14) . . . . ?
P9 C155 C156 C157 178.8(7) . . . . ?
C155 C156 C157 C158 -1.1(16) . . . . ?
C156 C157 C158 C159 0.8(18) . . . . ?
C157 C158 C159 C160 -1.1(18) . . . . ?
C156 C155 C160 C159 -2.0(15) . . . . ?
P9 C155 C160 C159 -179.2(9) . . . . ?
C158 C159 C160 C155 1.7(18) . . . . ?
C155 P9 C161 C166 -107.5(7) . . . . ?
C149 P9 C161 C166 144.8(7) . . . . ?
Cu5 P9 C161 C166 22.0(8) . . . . ?
C155 P9 C161 C162 72.9(8) . . . . ?
C149 P9 C161 C162 -34.8(8) . . . . ?
Cu5 P9 C161 C162 -157.6(7) . . . . ?
C166 C161 C162 C163 2.0(14) . . . . ?
P9 C161 C162 C163 -178.3(7) . . . . ?
C161 C162 C163 C164 -2.9(15) . . . . ?
C162 C163 C164 C165 2.4(16) . . . . ?
C163 C164 C165 C166 -0.9(15) . . . . ?
C162 C161 C166 C165 -0.6(13) . . . . ?
P9 C161 C166 C165 179.8(7) . . . . ?
C164 C165 C166 C161 0.0(14) . . . . ?
C173 P10 C167 C168 -88.2(9) . . . . ?
C179 P10 C167 C168 164.5(8) . . . . ?
Cu5 P10 C167 C168 40.3(9) . . . . ?
C173 P10 C167 C172 95.3(9) . . . . ?
C179 P10 C167 C172 -12.1(10) . . . . ?
Cu5 P10 C167 C172 -136.3(8) . . . . ?
C172 C167 C168 C169 -3.5(17) . . . . ?
P10 C167 C168 C169 179.7(9) . . . . ?
C167 C168 C169 C170 2.4(19) . . . . ?
C168 C169 C170 C171 -0.4(19) . . . . ?
C169 C170 C171 C172 -0.4(19) . . . . ?
C170 C171 C172 C167 -0.7(18) . . . . ?
C168 C167 C172 C171 2.6(16) . . . . ?
P10 C167 C172 C171 179.2(8) . . . . ?
C167 P10 C173 C174 -13.6(12) . . . . ?
C179 P10 C173 C174 94.9(11) . . . . ?
Cu5 P10 C173 C174 -142.5(10) . . . . ?
C167 P10 C173 C178 167.4(9) . . . . ?
C179 P10 C173 C178 -84.1(9) . . . . ?
Cu5 P10 C173 C178 38.4(10) . . . . ?
C178 C173 C174 C175 -1(2) . . . . ?
P10 C173 C174 C175 -179.7(11) . . . . ?
C173 C174 C175 C176 3(2) . . . . ?
C174 C175 C176 C177 -5(3) . . . . ?
C175 C176 C177 C178 5(3) . . . . ?
C176 C177 C178 C173 -3(2) . . . . ?
C174 C173 C178 C177 1(2) . . . . ?
P10 C173 C178 C177 179.8(11) . . . . ?
C173 P10 C179 C180 -10.7(9) . . . . ?
C167 P10 C179 C180 97.4(9) . . . . ?
Cu5 P10 C179 C180 -135.6(8) . . . . ?
C173 P10 C179 C184 165.9(7) . . . . ?
C167 P10 C179 C184 -86.0(8) . . . . ?
Cu5 P10 C179 C184 41.0(8) . . . . ?
C184 C179 C180 C181 0.7(15) . . . . ?
P10 C179 C180 C181 177.2(8) . . . . ?
C179 C180 C181 C182 -2.8(17) . . . . ?
C180 C181 C182 C183 5(2) . . . . ?
C181 C182 C183 C184 -5.3(19) . . . . ?
C180 C179 C184 C183 -0.7(14) . . . . ?
P10 C179 C184 C183 -177.4(7) . . . . ?
C182 C183 C184 C179 3.0(16) . . . . ?
C191 P11 C185 C190 -3.6(8) . . . . ?
C197 P11 C185 C190 101.3(8) . . . . ?
Cu6 P11 C185 C190 -133.1(7) . . . . ?
C191 P11 C185 C186 173.7(6) . . . . ?
C197 P11 C185 C186 -81.4(7) . . . . ?
Cu6 P11 C185 C186 44.3(7) . . . . ?
C190 C185 C186 C187 0.7(13) . . . . ?
P11 C185 C186 C187 -176.8(7) . . . . ?
C185 C186 C187 C188 0.1(14) . . . . ?
C186 C187 C188 C189 -0.7(15) . . . . ?
C187 C188 C189 C190 0.5(17) . . . . ?
C186 C185 C190 C189 -0.8(14) . . . . ?
P11 C185 C190 C189 176.5(7) . . . . ?
C188 C189 C190 C185 0.3(16) . . . . ?
C197 P11 C191 C192 -15.3(8) . . . . ?
C185 P11 C191 C192 92.1(8) . . . . ?
Cu6 P11 C191 C192 -140.9(7) . . . . ?
C197 P11 C191 C196 169.0(7) . . . . ?
C185 P11 C191 C196 -83.6(7) . . . . ?
Cu6 P11 C191 C196 43.4(7) . . . . ?
C196 C191 C192 C193 3.3(13) . . . . ?
P11 C191 C192 C193 -172.5(7) . . . . ?
C191 C192 C193 C194 -1.4(14) . . . . ?
C192 C193 C194 C195 -0.8(15) . . . . ?
C193 C194 C195 C196 0.8(15) . . . . ?
C194 C195 C196 C191 1.4(14) . . . . ?
C192 C191 C196 C195 -3.3(13) . . . . ?
P11 C191 C196 C195 172.7(7) . . . . ?
C191 P11 C197 C198 -87.1(7) . . . . ?
C185 P11 C197 C198 167.2(6) . . . . ?
Cu6 P11 C197 C198 41.3(7) . . . . ?
C191 P11 C197 C202 87.0(7) . . . . ?
C185 P11 C197 C202 -18.7(8) . . . . ?
Cu6 P11 C197 C202 -144.6(6) . . . . ?
C202 C197 C198 C199 3.1(13) . . . . ?
P11 C197 C198 C199 177.5(7) . . . . ?
C197 C198 C199 C200 -2.3(14) . . . . ?
C198 C199 C200 C201 0.6(15) . . . . ?
C199 C200 C201 C202 0.3(15) . . . . ?
C200 C201 C202 C197 0.6(14) . . . . ?
C198 C197 C202 C201 -2.2(13) . . . . ?
P11 C197 C202 C201 -176.3(7) . . . . ?
C209 P12 C203 C208 146.8(7) . . . . ?
C215 P12 C203 C208 -105.9(8) . . . . ?
Cu6 P12 C203 C208 23.9(8) . . . . ?
C209 P12 C203 C204 -32.5(8) . . . . ?
C215 P12 C203 C204 74.8(8) . . . . ?
Cu6 P12 C203 C204 -155.4(7) . . . . ?
C208 C203 C204 C205 1.0(14) . . . . ?
P12 C203 C204 C205 -179.7(8) . . . . ?
C203 C204 C205 C206 0.0(17) . . . . ?
C204 C205 C206 C207 -2.1(18) . . . . ?
C205 C206 C207 C208 3.1(17) . . . . ?
C204 C203 C208 C207 0.1(13) . . . . ?
P12 C203 C208 C207 -179.2(7) . . . . ?
C206 C207 C208 C203 -2.1(15) . . . . ?
C203 P12 C209 C210 -76.3(8) . . . . ?
C215 P12 C209 C210 175.4(8) . . . . ?
Cu6 P12 C209 C210 47.2(8) . . . . ?
C203 P12 C209 C214 104.0(8) . . . . ?
C215 P12 C209 C214 -4.3(9) . . . . ?
Cu6 P12 C209 C214 -132.5(7) . . . . ?
C214 C209 C210 C211 2.4(15) . . . . ?
P12 C209 C210 C211 -177.3(9) . . . . ?
C209 C210 C211 C212 -3.1(18) . . . . ?
C210 C211 C212 C213 2.5(19) . . . . ?
C211 C212 C213 C214 -1.3(18) . . . . ?
C210 C209 C214 C213 -1.2(14) . . . . ?
P12 C209 C214 C213 178.5(8) . . . . ?
C212 C213 C214 C209 0.6(16) . . . . ?
C203 P12 C215 C216 -11.9(9) . . . . ?
C209 P12 C215 C216 95.2(8) . . . . ?
Cu6 P12 C215 C216 -139.6(7) . . . . ?
C203 P12 C215 C221 168.4(7) . . . . ?
C209 P12 C215 C221 -84.5(8) . . . . ?
Cu6 P12 C215 C221 40.8(8) . . . . ?
C221 C215 C216 C217 -0.5(15) . . . . ?
P12 C215 C216 C217 179.9(8) . . . . ?
C215 C216 C217 C218 -0.5(17) . . . . ?
C216 C217 C218 C219 2.7(19) . . . . ?
C217 C218 C219 C221 -3.8(19) . . . . ?
C8 C7 C220 C11 -4(2) . . . . ?
P1 C7 C220 C11 175.6(13) . . . . ?
C10 C11 C220 C7 2(3) . . . . ?
C216 C215 C221 C219 -0.6(15) . . . . ?
P12 C215 C221 C219 179.1(8) . . . . ?
C218 C219 C221 C215 2.7(17) . . . . ?
N18 N17 C222 N20 -0.1(9) . . . . ?
Cu5 N17 C222 N20 169.1(5) . . . . ?
N18 N17 C222 C223 178.5(7) . . . . ?
Cu5 N17 C222 C223 -12.2(13) . . . . ?
N19 N20 C222 N17 -0.1(9) . . . . ?
Cu6 N20 C222 N17 175.2(5) . . . . ?
N19 N20 C222 C223 -178.9(6) . . . . ?
Cu6 N20 C222 C223 -3.6(8) . . . . ?
C226 N11 C223 C224 0.5(9) . . . . ?
Cu6 N11 C223 C224 176.3(5) . . . . ?
C226 N11 C223 C222 178.8(7) . . . . ?
Cu6 N11 C223 C222 -5.3(8) . . . . ?
N17 C222 C223 C224 5.5(15) . . . . ?
N20 C222 C223 C224 -176.0(8) . . . . ?
N17 C222 C223 N11 -172.3(7) . . . . ?
N20 C222 C223 N11 6.2(10) . . . . ?
N11 C223 C224 N12 -0.2(9) . . . . ?
C222 C223 C224 N12 -178.1(8) . . . . ?
N11 C223 C224 C225 -179.9(8) . . . . ?
C222 C223 C224 C225 2.2(16) . . . . ?
C226 N12 C224 C223 -0.2(8) . . . . ?
Cu4 N12 C224 C223 179.5(5) . . . . ?
C226 N12 C224 C225 179.6(7) . . . . ?
Cu4 N12 C224 C225 -0.7(8) . . . . ?
N14 N13 C225 N16 0.3(9) . . . . ?
Cu4 N13 C225 N16 172.0(5) . . . . ?
N14 N13 C225 C224 -177.8(7) . . . . ?
Cu4 N13 C225 C224 -6.1(9) . . . . ?
N15 N16 C225 N13 0.0(9) . . . . ?
Cu5 N16 C225 N13 163.9(6) . . . . ?
N15 N16 C225 C224 177.8(7) . . . . ?
Cu5 N16 C225 C224 -18.3(13) . . . . ?
C223 C224 C225 N13 -175.4(9) . . . . ?
N12 C224 C225 N13 4.8(10) . . . . ?
C223 C224 C225 N16 6.8(15) . . . . ?
N12 C224 C225 N16 -172.9(7) . . . . ?
C223 N11 C226 N12 -0.7(9) . . . . ?
Cu6 N11 C226 N12 -173.9(7) . . . . ?
C224 N12 C226 N11 0.6(9) . . . . ?
Cu4 N12 C226 N11 -178.9(6) . . . . ?

_refine_diff_density_max         0.658
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.091



