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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_a594_0ma
_database_code_depnum_ccdc_archive 'CCDC 1986759'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-04-01 downloaded from the CCDC.
;
_audit_creation_date             2019-09-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        Ag4(PN)4
_chemical_formula_moiety         '4(C56 H128 Ag4 N16 P4), 4(C4 H8 O)'
_chemical_formula_sum            'C240 H544 Ag16 N64 O4 P16'
_chemical_formula_weight         6612.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.291(2)
_cell_length_b                   17.4258(19)
_cell_length_c                   26.727(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8518.8(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9723
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.791
_shelx_estimated_absorpt_T_min   0.771
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_T_max  0.9826
_exptl_absorpt_correction_T_min  0.7261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1235 before and 0.0912 after correction.
The Ratio of minimum to maximum transmission is 0.7390.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3456
_exptl_crystal_preparation       N.A.
_exptl_crystal_recrystallization_method N.A.
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            73513
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.575
_diffrn_reflns_theta_min         2.338
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          N.A.
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6912
_reflns_number_total             9789
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.949
_refine_diff_density_min         -1.714
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         9789
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0713
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0803P)²+78.7477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.2138
_refine_special_details          N.A.
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C29_$1-C29
 1.34 with sigma of 0.005
 C2B-C1B \\sim C2A-C1A
 with sigma of 0.005
 C30A-C29_$1 \\sim C30B-C29_$1
 with sigma of 0.002
 O1-C30A_$1 \\sim O1-C30B_$1
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C1B) \\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C14A) \\sim Ueq, Uanis(C14B) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C2A) \\sim Ueq, Uanis(C2B) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(N6A) \\sim Ueq, Uanis(N6B) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C30B) \\sim Ueq, Uanis(C30A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N6A) = Uanis(N6B)
Uanis(C16A) = Uanis(C16B)
Uanis(C15A) = Uanis(C15B)
Uanis(C4B) = Uanis(C4A)
Uanis(C3A) = Uanis(C3B)
Uanis(N2A) = Uanis(N2B)
Uanis(C2A) = Uanis(C2B)
Uanis(C17B) = Uanis(C17A)
Uanis(C11A) = Uanis(C11B)
Uanis(C14A) = Uanis(C14B)
Uanis(C12A) = Uanis(C12B)
Uanis(C13A) = Uanis(C13B)
Uanis(C1B) = Uanis(C1A)
Uanis(C30A) = Uanis(C30B)
4. Same fragment restrains
{C2B, N2B, C3B, C4B} sigma for 1-2: 0.005, 1-3: 0.01
as
{C2A, N2A, C3A, C4A}
{C11B, C12B, C13B} sigma for 1-2: 0.005, 1-3: 0.01
as
{C11A, C12A, C13A}
{N6B, C15B, C16B, C17B, C18B} sigma for 1-2: 0.005, 1-3: 0.01
as
{N6A, C15A, C16A, C17A, C18A}
5. Others
 Sof(N6B)=Sof(C15B)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16B)=Sof(H16C)=
 Sof(H16D)=Sof(C17B)=Sof(H17C)=Sof(H17D)=Sof(C18B)=Sof(H18D)=Sof(H18E)=
 Sof(H18F)=1-FVAR(1)
 Sof(N6A)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16A)=Sof(H16A)=
 Sof(H16B)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=FVAR(1)
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(N2B)=
 Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=1-FVAR(2)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(N2A)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=FVAR(2)
 Sof(C11B)=Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13B)=Sof(H13D)=
 Sof(H13E)=Sof(H13F)=Sof(C14B)=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(3)
 Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13A)=Sof(H13A)=
 Sof(H13B)=Sof(H13C)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(3)
 Sof(C30B)=Sof(H30A)=Sof(H30B)=Sof(H29C)=Sof(H29D)=1-FVAR(4)
 Sof(H29A)=Sof(H29B)=Sof(C30A)=Sof(H30C)=Sof(H30D)=FVAR(4)
6.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C23(H23A,H23B), C24(H24A,H24B), C2A(H2AA,H2AB),
 C3A(H3AA,H3AB), C16A(H16A,H16B), C17A(H17A,H17B), C2B(H2BA,H2BB), C3B(H3BA,
 H3BB), C16B(H16C,H16D), C17B(H17C,H17D), C30B(H30A,H30B), C29(H29C,H29D),
 C29(H29A,H29B), C30A(H30C,H30D)
6.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C1A(H1AA,H1AB,H1AC), C4A(H4AA,H4AB,H4AC),
 C12A(H12A,H12B,H12C), C13A(H13A,H13B,H13C), C14A(H14A,H14B,H14C), C15A(H15A,
 H15B,H15C), C18A(H18A,H18B,H18C), C1B(H1BA,H1BB,H1BC), C4B(H4BA,H4BB,H4BC),
 C12B(H12D,H12E,H12F), C13B(H13D,H13E,H13F), C14B(H14D,H14E,H14F), C15B(H15D,
 H15E,H15F), C18B(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.49480(3) 0.63732(3) 0.16976(2) 0.03074(15) Uani 1 1 d . . . . .
Ag2 Ag 0.61252(3) 0.63611(2) 0.24650(2) 0.02855(14) Uani 1 1 d . . . . .
P1 P 0.63406(9) 0.55142(9) 0.13298(5) 0.0295(3) Uani 1 1 d . . . . .
P2 P 0.65251(10) 0.72323(11) 0.35564(6) 0.0392(4) Uani 1 1 d . . . . .
N1 N 0.6045(3) 0.6095(3) 0.17181(19) 0.0358(12) Uani 1 1 d . . . . .
N3 N 0.6395(3) 0.5808(3) 0.07295(18) 0.0340(11) Uani 1 1 d . . . . .
N4 N 0.5841(3) 0.4748(3) 0.11732(18) 0.0342(11) Uani 1 1 d . . . . .
N5 N 0.6163(3) 0.6645(3) 0.3208(2) 0.0405(13) Uani 1 1 d . . . . .
N7 N 0.6059(4) 0.8004(3) 0.3751(2) 0.0447(14) Uani 1 1 d . . . . .
N8 N 0.6712(3) 0.6952(3) 0.41539(18) 0.0358(11) Uani 1 1 d . . . . .
C5 C 0.6706(4) 0.6556(4) 0.0565(2) 0.0390(14) Uani 1 1 d . . . . .
C6 C 0.6102(4) 0.7180(4) 0.0540(3) 0.0480(17) Uani 1 1 d . . . . .
H6A H 0.5742 0.7040 0.0284 0.072 Uiso 1 1 calc GR . . . .
H6B H 0.6323 0.7675 0.0454 0.072 Uiso 1 1 calc GR . . . .
H6C H 0.5859 0.7219 0.0866 0.072 Uiso 1 1 calc GR . . . .
C7 C 0.7031(5) 0.6463(5) 0.0047(3) 0.061(2) Uani 1 1 d . . . . .
H7A H 0.7403 0.6058 0.0054 0.092 Uiso 1 1 calc GR . . . .
H7B H 0.7257 0.6947 -0.0057 0.092 Uiso 1 1 calc GR . . . .
H7C H 0.6645 0.6324 -0.0190 0.092 Uiso 1 1 calc GR . . . .
C8 C 0.7291(4) 0.6831(5) 0.0931(3) 0.055(2) Uani 1 1 d . . . . .
H8A H 0.7074 0.6901 0.1263 0.082 Uiso 1 1 calc GR . . . .
H8B H 0.7493 0.7320 0.0814 0.082 Uiso 1 1 calc GR . . . .
H8C H 0.7683 0.6448 0.0950 0.082 Uiso 1 1 calc GR . . . .
C9 C 0.5771(4) 0.5527(4) 0.0452(2) 0.0343(13) Uani 1 1 d . . . . .
H9A H 0.5872 0.5527 0.0088 0.041 Uiso 1 1 calc R . . . .
H9B H 0.5334 0.5847 0.0518 0.041 Uiso 1 1 calc R . . . .
C10 C 0.5658(4) 0.4715(4) 0.0644(2) 0.0424(15) Uani 1 1 d . . . . .
H10A H 0.5145 0.4552 0.0596 0.051 Uiso 1 1 calc R . . . .
H10B H 0.5983 0.4351 0.0466 0.051 Uiso 1 1 calc R . . . .
C19 C 0.5710(5) 0.8591(4) 0.3439(3) 0.057(2) Uani 1 1 d . . . . .
C20 C 0.4879(5) 0.8531(5) 0.3486(4) 0.066(3) Uani 1 1 d . . . . .
H20A H 0.4716 0.8035 0.3354 0.099 Uiso 1 1 calc GR . . . .
H20B H 0.4650 0.8946 0.3295 0.099 Uiso 1 1 calc GR . . . .
H20C H 0.4740 0.8575 0.3839 0.099 Uiso 1 1 calc GR . . . .
C21 C 0.5952(7) 0.9394(5) 0.3622(4) 0.077(3) Uani 1 1 d . . . . .
H21A H 0.5795 0.9466 0.3970 0.115 Uiso 1 1 calc GR . . . .
H21B H 0.5728 0.9789 0.3411 0.115 Uiso 1 1 calc GR . . . .
H21C H 0.6485 0.9434 0.3602 0.115 Uiso 1 1 calc GR . . . .
C22 C 0.5911(6) 0.8516(5) 0.2891(3) 0.068(3) Uani 1 1 d . . . . .
H22A H 0.6444 0.8503 0.2856 0.102 Uiso 1 1 calc GR . . . .
H22B H 0.5716 0.8955 0.2705 0.102 Uiso 1 1 calc GR . . . .
H22C H 0.5703 0.8040 0.2756 0.102 Uiso 1 1 calc GR . . . .
C23 C 0.6013(5) 0.8068(4) 0.4295(2) 0.0497(18) Uani 1 1 d . . . . .
H23A H 0.5524 0.8254 0.4399 0.060 Uiso 1 1 calc R . . . .
H23B H 0.6388 0.8427 0.4425 0.060 Uiso 1 1 calc R . . . .
C24 C 0.6148(4) 0.7257(4) 0.4487(2) 0.0379(14) Uani 1 1 d . . . . .
H24A H 0.6321 0.7266 0.4838 0.046 Uiso 1 1 calc R . . . .
H24B H 0.5696 0.6945 0.4468 0.046 Uiso 1 1 calc R . . . .
C25 C 0.7002(4) 0.6179(4) 0.4272(2) 0.0422(15) Uani 1 1 d . . . . .
C26 C 0.6389(4) 0.5576(4) 0.4287(2) 0.0421(15) Uani 1 1 d . . . . .
H26A H 0.6031 0.5717 0.4544 0.063 Uiso 1 1 calc GR . . . .
H26B H 0.6597 0.5073 0.4366 0.063 Uiso 1 1 calc GR . . . .
H26C H 0.6147 0.5555 0.3960 0.063 Uiso 1 1 calc GR . . . .
C27 C 0.7384(4) 0.6202(5) 0.4778(3) 0.0476(17) Uani 1 1 d . . . . .
H27A H 0.7774 0.6587 0.4770 0.071 Uiso 1 1 calc GR . . . .
H27B H 0.7594 0.5697 0.4851 0.071 Uiso 1 1 calc GR . . . .
H27C H 0.7030 0.6337 0.5039 0.071 Uiso 1 1 calc GR . . . .
C28 C 0.7568(4) 0.5926(6) 0.3878(3) 0.057(2) Uani 1 1 d . . . . .
H28A H 0.7334 0.5900 0.3548 0.086 Uiso 1 1 calc GR . . . .
H28B H 0.7760 0.5419 0.3966 0.086 Uiso 1 1 calc GR . . . .
H28C H 0.7970 0.6297 0.3868 0.086 Uiso 1 1 calc GR . . . .
C1A C 0.7595(8) 0.5050(8) 0.2379(5) 0.050(3) Uani 0.665(11) 1 d D U . A 1
H1AA H 0.7772 0.4531 0.2307 0.075 Uiso 0.665(11) 1 calc GR . . A 1
H1AB H 0.7099 0.5023 0.2515 0.075 Uiso 0.665(11) 1 calc GR . . A 1
H1AC H 0.7919 0.5295 0.2624 0.075 Uiso 0.665(11) 1 calc GR . . A 1
C2A C 0.7590(7) 0.5522(7) 0.1896(4) 0.041(2) Uani 0.665(11) 1 d D U . A 1
H2AA H 0.7390 0.6036 0.1976 0.049 Uiso 0.665(11) 1 calc R . . A 1
H2AB H 0.8103 0.5596 0.1789 0.049 Uiso 0.665(11) 1 calc R . . A 1
N2A N 0.7174(5) 0.5213(10) 0.1460(6) 0.032(4) Uani 0.665(11) 1 d D . . A 1
C3A C 0.7587(7) 0.4761(6) 0.1096(4) 0.042(3) Uani 0.665(11) 1 d D . . A 1
H3AA H 0.7922 0.5112 0.0916 0.050 Uiso 0.665(11) 1 calc R . . A 1
H3AB H 0.7238 0.4554 0.0847 0.050 Uiso 0.665(11) 1 calc R . . A 1
C4A C 0.8032(8) 0.4102(8) 0.1297(5) 0.070(4) Uani 0.665(11) 1 d D . . A 1
H4AA H 0.8205 0.3785 0.1019 0.105 Uiso 0.665(11) 1 calc GR . . A 1
H4AB H 0.7727 0.3791 0.1520 0.105 Uiso 0.665(11) 1 calc GR . . A 1
H4AC H 0.8452 0.4303 0.1484 0.105 Uiso 0.665(11) 1 calc GR . . A 1
C11A C 0.5670(12) 0.4122(13) 0.1465(16) 0.034(4) Uani 0.470(16) 1 d D . . B 1
C12A C 0.4834(12) 0.4054(15) 0.1498(10) 0.045(3) Uani 0.470(16) 1 d D . . B 1
H12A H 0.4632 0.4527 0.1641 0.068 Uiso 0.470(16) 1 calc GR . . B 1
H12B H 0.4705 0.3619 0.1713 0.068 Uiso 0.470(16) 1 calc GR . . B 1
H12C H 0.4632 0.3974 0.1163 0.068 Uiso 0.470(16) 1 calc GR . . B 1
C13A C 0.6012(12) 0.3367(10) 0.1286(9) 0.051(3) Uani 0.470(16) 1 d D . . B 1
H13A H 0.5782 0.3209 0.0971 0.076 Uiso 0.470(16) 1 calc GR . . B 1
H13B H 0.5934 0.2969 0.1539 0.076 Uiso 0.470(16) 1 calc GR . . B 1
H13C H 0.6537 0.3440 0.1233 0.076 Uiso 0.470(16) 1 calc GR . . B 1
C14A C 0.5940(18) 0.422(2) 0.2039(14) 0.043(3) Uani 0.470(16) 1 d . U . B 1
H14A H 0.6475 0.4243 0.2048 0.065 Uiso 0.470(16) 1 calc GR . . B 1
H14B H 0.5771 0.3783 0.2237 0.065 Uiso 0.470(16) 1 calc GR . . B 1
H14C H 0.5738 0.4696 0.2178 0.065 Uiso 0.470(16) 1 calc GR . . B 1
N6A N 0.7237(5) 0.7648(6) 0.3312(4) 0.0275(16) Uani 0.525(11) 1 d D U . C 1
C15A C 0.7502(12) 0.7702(15) 0.2394(5) 0.049(5) Uani 0.525(11) 1 d D . . C 1
H15A H 0.7782 0.7449 0.2129 0.074 Uiso 0.525(11) 1 calc GR . . C 1
H15B H 0.7683 0.8227 0.2440 0.074 Uiso 0.525(11) 1 calc GR . . C 1
H15C H 0.6984 0.7717 0.2302 0.074 Uiso 0.525(11) 1 calc GR . . C 1
C16A C 0.7592(7) 0.7260(10) 0.2878(4) 0.036(3) Uani 0.525(11) 1 d D . . C 1
H16A H 0.7376 0.6743 0.2837 0.043 Uiso 0.525(11) 1 calc R . . C 1
H16B H 0.8119 0.7196 0.2949 0.043 Uiso 0.525(11) 1 calc R . . C 1
C17A C 0.7717(14) 0.817(2) 0.3595(11) 0.044(6) Uani 0.525(11) 1 d D . . C 1
H17A H 0.7421 0.8417 0.3860 0.052 Uiso 0.525(11) 1 calc R . . C 1
H17B H 0.7884 0.8578 0.3365 0.052 Uiso 0.525(11) 1 calc R . . C 1
C18A C 0.8476(7) 0.7764(8) 0.3872(6) 0.051(4) Uani 0.525(11) 1 d D . . C 1
H18A H 0.8776 0.7512 0.3616 0.077 Uiso 0.525(11) 1 calc GR . . C 1
H18B H 0.8321 0.7385 0.4121 0.077 Uiso 0.525(11) 1 calc GR . . C 1
H18C H 0.8764 0.8166 0.4036 0.077 Uiso 0.525(11) 1 calc GR . . C 1
C1B C 0.7827(15) 0.5188(16) 0.2309(9) 0.050(3) Uani 0.335(11) 1 d D U . A 2
H1BA H 0.7358 0.5143 0.2484 0.075 Uiso 0.335(11) 1 calc GR . . A 2
H1BB H 0.8169 0.5486 0.2515 0.075 Uiso 0.335(11) 1 calc GR . . A 2
H1BC H 0.8029 0.4675 0.2250 0.075 Uiso 0.335(11) 1 calc GR . . A 2
C2B C 0.7711(15) 0.5595(12) 0.1808(7) 0.041(2) Uani 0.335(11) 1 d D U . A 2
H2BA H 0.7520 0.6121 0.1860 0.049 Uiso 0.335(11) 1 calc R . . A 2
H2BB H 0.8174 0.5626 0.1618 0.049 Uiso 0.335(11) 1 calc R . . A 2
N2B N 0.7166(10) 0.511(2) 0.1538(15) 0.032(4) Uani 0.335(11) 1 d D . . A 2
C3B C 0.7457(12) 0.4480(11) 0.1237(9) 0.042(3) Uani 0.335(11) 1 d D . . A 2
H3BA H 0.7073 0.4320 0.0997 0.050 Uiso 0.335(11) 1 calc R . . A 2
H3BB H 0.7549 0.4040 0.1463 0.050 Uiso 0.335(11) 1 calc R . . A 2
C4B C 0.8146(13) 0.4635(15) 0.0947(10) 0.070(4) Uani 0.335(11) 1 d D . . A 2
H4BA H 0.8042 0.4998 0.0676 0.105 Uiso 0.335(11) 1 calc GR . . A 2
H4BB H 0.8331 0.4154 0.0805 0.105 Uiso 0.335(11) 1 calc GR . . A 2
H4BC H 0.8516 0.4855 0.1170 0.105 Uiso 0.335(11) 1 calc GR . . A 2
C11B C 0.5477(11) 0.4128(11) 0.1530(13) 0.034(4) Uani 0.530(16) 1 d D . . B 2
C12B C 0.4654(11) 0.4286(12) 0.1586(9) 0.045(3) Uani 0.530(16) 1 d D . . B 2
H12D H 0.4581 0.4782 0.1752 0.068 Uiso 0.530(16) 1 calc GR . . B 2
H12E H 0.4430 0.3879 0.1788 0.068 Uiso 0.530(16) 1 calc GR . . B 2
H12F H 0.4425 0.4297 0.1255 0.068 Uiso 0.530(16) 1 calc GR . . B 2
C13B C 0.5611(11) 0.3355(8) 0.1272(7) 0.051(3) Uani 0.530(16) 1 d D . . B 2
H13D H 0.5392 0.3363 0.0937 0.076 Uiso 0.530(16) 1 calc GR . . B 2
H13E H 0.5389 0.2943 0.1470 0.076 Uiso 0.530(16) 1 calc GR . . B 2
H13F H 0.6138 0.3265 0.1243 0.076 Uiso 0.530(16) 1 calc GR . . B 2
C14B C 0.5842(16) 0.4156(18) 0.2014(12) 0.043(3) Uani 0.530(16) 1 d . U . B 2
H14D H 0.6366 0.4058 0.1969 0.065 Uiso 0.530(16) 1 calc GR . . B 2
H14E H 0.5633 0.3765 0.2236 0.065 Uiso 0.530(16) 1 calc GR . . B 2
H14F H 0.5774 0.4665 0.2164 0.065 Uiso 0.530(16) 1 calc GR . . B 2
N6B N 0.7398(6) 0.7442(6) 0.3331(4) 0.0275(16) Uani 0.475(11) 1 d D U . C 2
C15B C 0.7809(13) 0.7560(17) 0.2440(5) 0.049(5) Uani 0.475(11) 1 d D . . C 2
H15D H 0.8148 0.7335 0.2196 0.074 Uiso 0.475(11) 1 calc GR . . C 2
H15E H 0.7961 0.8086 0.2516 0.074 Uiso 0.475(11) 1 calc GR . . C 2
H15F H 0.7314 0.7565 0.2299 0.074 Uiso 0.475(11) 1 calc GR . . C 2
C16B C 0.7815(8) 0.7087(11) 0.2914(5) 0.036(3) Uani 0.475(11) 1 d D . . C 2
H16C H 0.7606 0.6575 0.2841 0.043 Uiso 0.475(11) 1 calc R . . C 2
H16D H 0.8328 0.7011 0.3022 0.043 Uiso 0.475(11) 1 calc R . . C 2
C17B C 0.7785(16) 0.802(2) 0.3626(12) 0.044(6) Uani 0.475(11) 1 d D . . C 2
H17C H 0.8264 0.7807 0.3725 0.052 Uiso 0.475(11) 1 calc R . . C 2
H17D H 0.7504 0.8112 0.3937 0.052 Uiso 0.475(11) 1 calc R . . C 2
C18B C 0.7941(8) 0.8901(7) 0.3350(5) 0.040(3) Uani 0.475(11) 1 d D . . C 2
H18D H 0.8271 0.8836 0.3065 0.060 Uiso 0.475(11) 1 calc GR . . C 2
H18E H 0.8163 0.9249 0.3594 0.060 Uiso 0.475(11) 1 calc GR . . C 2
H18F H 0.7476 0.9116 0.3234 0.060 Uiso 0.475(11) 1 calc GR . . C 2
O1 O 1.0000 0.7033(11) 0.2500 0.148(6) Uani 1 2 d DS TU P . .
C30B C 0.9360(11) 0.6463(11) 0.2439(10) 0.104(6) Uani 0.56(2) 1 d D U . D 2
H30A H 0.9039 0.6478 0.2738 0.125 Uiso 0.56(2) 1 calc R . . D 2
H30B H 0.9064 0.6597 0.2141 0.125 Uiso 0.56(2) 1 calc R . . D 2
C29 C 0.9677(4) 0.5712(8) 0.2382(6) 0.110(4) Uani 1 1 d D . . . .
H29C H 0.9351 0.5319 0.2529 0.132 Uiso 0.56(2) 1 calc R . . D 2
H29D H 0.9746 0.5593 0.2023 0.132 Uiso 0.56(2) 1 calc R . . D 2
H29A H 0.9263 0.5729 0.2620 0.132 Uiso 0.44(2) 1 calc R . . D 1
H29B H 0.9623 0.5263 0.2158 0.132 Uiso 0.44(2) 1 calc R . . D 1
C30A C 0.9754(18) 0.6493(11) 0.2074(9) 0.104(6) Uani 0.44(2) 1 d D U . D 1
H30C H 1.0128 0.6453 0.1808 0.125 Uiso 0.44(2) 1 calc R . . D 1
H30D H 0.9282 0.6655 0.1927 0.125 Uiso 0.44(2) 1 calc R . . D 1


_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 Ag2 2.9739(6) . ?
Ag1 Ag2 2.9771(7) 3_655 ?
Ag1 N1 2.065(5) . ?
Ag1 N5 2.101(5) 3_655 ?
Ag2 Ag1 2.9770(7) 3_655 ?
Ag2 N1 2.055(5) . ?
Ag2 N5 2.047(5) . ?
P1 N1 1.547(5) . ?
P1 N3 1.687(5) . ?
P1 N4 1.672(6) . ?
P1 N2A 1.649(11) . ?
P1 N2B 1.76(3) . ?
P2 N5 1.535(5) . ?
P2 N7 1.675(7) . ?
P2 N8 1.705(5) . ?
P2 N6A 1.627(10) . ?
P2 N6B 1.745(11) . ?
N3 C5 1.488(8) . ?
N3 C9 1.446(8) . ?
N4 C10 1.455(7) . ?
N4 C11A 1.38(4) . ?
N4 C11B 1.59(3) . ?
N5 Ag1 2.101(5) 3_655 ?
N7 C19 1.466(10) . ?
N7 C23 1.462(8) . ?
N8 C24 1.464(8) . ?
N8 C25 1.482(9) . ?
C5 C6 1.551(10) . ?
C5 C7 1.516(10) . ?
C5 C8 1.527(10) . ?
C9 C10 1.519(9) . ?
C19 C20 1.528(13) . ?
C19 C21 1.547(11) . ?
C19 C22 1.517(12) . ?
C23 C24 1.524(10) . ?
C25 C26 1.538(10) . ?
C25 C27 1.522(9) . ?
C25 C28 1.543(10) . ?
C1A C2A 1.530(12) . ?
C2A N2A 1.491(10) . ?
N2A C3A 1.463(10) . ?
C3A C4A 1.507(14) . ?
C11A C12A 1.537(14) . ?
C11A C13A 1.534(13) . ?
C11A C14A 1.62(5) . ?
N6A C16A 1.491(10) . ?
N6A C17A 1.471(9) . ?
C15A C16A 1.514(12) . ?
C17A C18A 1.73(4) . ?
C1B C2B 1.531(12) . ?
C2B N2B 1.491(11) . ?
N2B C3B 1.463(10) . ?
C3B C4B 1.506(14) . ?
C11B C12B 1.537(14) . ?
C11B C13B 1.534(13) . ?
C11B C14B 1.46(5) . ?
N6B C16B 1.486(10) . ?
N6B C17B 1.466(9) . ?
C15B C16B 1.512(12) . ?
C17B C18B 1.72(5) . ?
O1 C30B 1.54(2) 3_755 ?
O1 C30B 1.54(2) . ?
O1 C30A 1.54(2) . ?
O1 C30A 1.54(2) 3_755 ?
C30B C29 1.44(2) . ?
C29 C29 1.339(5) 3_755 ?
C29 C30A 1.60(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
Ag2 Ag1 Ag2 87.641(19) . 3_655 ?
N1 Ag1 Ag2 43.65(14) . . ?
N1 Ag1 Ag2 128.24(15) . 3_655 ?
N1 Ag1 N5 171.6(2) . 3_655 ?
N5 Ag1 Ag2 128.22(15) 3_655 . ?
N5 Ag1 Ag2 43.42(14) 3_655 3_655 ?
Ag1 Ag2 Ag1 92.35(2) . 3_655 ?
N1 Ag2 Ag1 43.92(15) . . ?
N1 Ag2 Ag1 133.22(16) . 3_655 ?
N5 Ag2 Ag1 133.75(17) . . ?
N5 Ag2 Ag1 44.87(15) . 3_655 ?
N5 Ag2 N1 177.6(2) . . ?
N1 P1 N3 117.4(3) . . ?
N1 P1 N4 120.0(3) . . ?
N1 P1 N2A 112.9(4) . . ?
N1 P1 N2B 110.5(7) . . ?
N3 P1 N2B 111.8(15) . . ?
N4 P1 N3 92.1(3) . . ?
N4 P1 N2B 103.3(12) . . ?
N2A P1 N3 104.0(7) . . ?
N2A P1 N4 107.7(6) . . ?
N5 P2 N7 120.3(3) . . ?
N5 P2 N8 117.7(3) . . ?
N5 P2 N6A 113.5(4) . . ?
N5 P2 N6B 109.0(4) . . ?
N7 P2 N8 92.3(3) . . ?
N7 P2 N6B 113.9(4) . . ?
N8 P2 N6B 101.5(4) . . ?
N6A P2 N7 100.1(5) . . ?
N6A P2 N8 110.0(4) . . ?
Ag2 N1 Ag1 92.4(2) . . ?
P1 N1 Ag1 118.4(3) . . ?
P1 N1 Ag2 140.7(3) . . ?
C5 N3 P1 124.6(4) . . ?
C9 N3 P1 109.7(4) . . ?
C9 N3 C5 116.5(5) . . ?
C10 N4 P1 113.6(4) . . ?
C10 N4 C11B 117.5(11) . . ?
C11A N4 P1 128.0(13) . . ?
C11A N4 C10 117.9(13) . . ?
C11B N4 P1 128.5(10) . . ?
Ag2 N5 Ag1 91.7(2) . 3_655 ?
P2 N5 Ag1 119.6(3) . 3_655 ?
P2 N5 Ag2 139.8(3) . . ?
C19 N7 P2 127.2(5) . . ?
C23 N7 P2 113.6(5) . . ?
C23 N7 C19 119.2(7) . . ?
C24 N8 P2 109.0(4) . . ?
C24 N8 C25 116.9(5) . . ?
C25 N8 P2 122.2(4) . . ?
N3 C5 C6 110.8(6) . . ?
N3 C5 C7 109.0(6) . . ?
N3 C5 C8 110.7(6) . . ?
C7 C5 C6 108.4(6) . . ?
C7 C5 C8 110.0(7) . . ?
C8 C5 C6 107.9(6) . . ?
N3 C9 C10 104.4(5) . . ?
N4 C10 C9 105.1(5) . . ?
N7 C19 C20 109.8(6) . . ?
N7 C19 C21 109.0(6) . . ?
N7 C19 C22 112.6(8) . . ?
C20 C19 C21 108.6(9) . . ?
C22 C19 C20 108.4(8) . . ?
C22 C19 C21 108.3(7) . . ?
N7 C23 C24 104.8(6) . . ?
N8 C24 C23 104.2(5) . . ?
N8 C25 C26 111.4(6) . . ?
N8 C25 C27 109.3(6) . . ?
N8 C25 C28 110.7(6) . . ?
C26 C25 C28 108.1(6) . . ?
C27 C25 C26 109.3(6) . . ?
C27 C25 C28 107.9(6) . . ?
N2A C2A C1A 117.9(12) . . ?
C2A N2A P1 121.5(7) . . ?
C3A N2A P1 120.5(9) . . ?
C3A N2A C2A 116.8(7) . . ?
N2A C3A C4A 116.8(12) . . ?
N4 C11A C12A 109(3) . . ?
N4 C11A C13A 114(2) . . ?
N4 C11A C14A 112.5(17) . . ?
C12A C11A C14A 105(2) . . ?
C13A C11A C12A 110.9(10) . . ?
C13A C11A C14A 105(3) . . ?
C16A N6A P2 117.3(9) . . ?
C17A N6A P2 123.1(11) . . ?
C17A N6A C16A 114.9(7) . . ?
N6A C16A C15A 112.8(9) . . ?
N6A C17A C18A 117(2) . . ?
N2B C2B C1B 105(3) . . ?
C2B N2B P1 120(2) . . ?
C3B N2B P1 116.0(17) . . ?
C3B N2B C2B 116.7(8) . . ?
N2B C3B C4B 116.9(14) . . ?
C12B C11B N4 110(2) . . ?
C13B C11B N4 105.0(17) . . ?
C13B C11B C12B 110.9(10) . . ?
C14B C11B N4 108.6(15) . . ?
C14B C11B C12B 111(2) . . ?
C14B C11B C13B 111(2) . . ?
C16B N6B P2 129.9(9) . . ?
C17B N6B P2 113.6(9) . . ?
C17B N6B C16B 116.3(8) . . ?
N6B C16B C15B 113.4(10) . . ?
N6B C17B C18B 118(3) . . ?
C30B O1 C30B 100.0(19) . 3_755 ?
C30A O1 C30A 105(2) . 3_755 ?
C29 C30B O1 106.9(15) . . ?
C29 C29 C30B 107.8(10) 3_755 . ?
C29 C29 C30A 99.5(12) 3_755 . ?
O1 C30A C29 99.6(16) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 388.4 39.2 ?
2 0.000 0.500 1.000 388.4 39.2 ?
3 0.500 0.000 0.000 388.4 39.2 ?
4 0.500 0.000 0.500 388.4 39.2 ?


_olex2_exptl_crystal_mounting_method N.A.
_olex2_submission_original_sample_id 'Ag4(PN)4 THF'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a668_0m
_database_code_depnum_ccdc_archive 'CCDC 1986799'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-04-01 downloaded from the CCDC.
;
_audit_creation_date             2020-01-02
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.06.07 svn.r3419 for OlexSys, GUI svn.r5353)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Ag4N16P4C60H120
_chemical_formula_moiety         'C60 H120 Ag4 N16 P4'
_chemical_formula_sum            'C60 H120 Ag4 N16 P4'
_chemical_formula_weight         1621.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.417(4)
_cell_length_b                   15.104(2)
_cell_length_c                   40.405(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.657(8)
_cell_angle_gamma                90
_cell_volume                     14935(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9363
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.567
_cell_measurement_theta_min      2.436
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1493 before and 0.0876 after correction. The Ratio of minimum to maximum transmission is 0.7262. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             6720
_exptl_crystal_preparation       N.A.
_exptl_crystal_recrystallization_method N.A.
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.163
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            52846
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.618
_diffrn_reflns_theta_min         2.192
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          N.A.
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14271
_reflns_number_total             17175
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         17175
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²+60.6437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1220
_refine_special_details          N.A.
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C36A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C38A) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C40A) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C40B) \\sim Ueq, Uanis(C39B) \\sim Ueq, Uanis(C38B) \\sim Ueq,
Uanis(C37B) \\sim Ueq, Uanis(C36B) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(N7A) = Uanis(N7B)
Uanis(C25A) = Uanis(C25B)
Uanis(C24A) = Uanis(C24B)
Uanis(C23A) = Uanis(C23B)
Uanis(C22A) = Uanis(C22B)
Uanis(C21A) = Uanis(C21B)
Uanis(N10A) = Uanis(N10B)
Uanis(C31A) = Uanis(C31B)
Uanis(C32A) = Uanis(C32B)
Uanis(C33A) = Uanis(C33B)
Uanis(C34A) = Uanis(C34B)
Uanis(C35A) = Uanis(C35B)
Uanis(N11A) = Uanis(N11B)
Uanis(N12A) = Uanis(N12B)
Uanis(C45A) = Uanis(C45B)
Uanis(C44A) = Uanis(C44B)
Uanis(C43A) = Uanis(C43B)
Uanis(C42A) = Uanis(C42B)
Uanis(C41A) = Uanis(C41B)
3. Same fragment restrains
{N7B, C21B, C22B, C23B, C24B, C25B} sigma for 1-2: 0.002, 1-3: 0.004
as
{N7A, C21A, C22A, C23A, C24A, C25A}
{N10B, C31B, C32B, C33B, C34B, C35B} sigma for 1-2: 0.002, 1-3: 0.004
as
{N10A, C31A, C32A, C33A, C34A, C35A}
{N12B, C41B} sigma for 1-2: 0.002, 1-3: 0.004
as
{N12A, C45A}
{N11B, C36B, C37B, C38B, C39B, C40B} sigma for 1-2: 0.002, 1-3: 0.004
as
{N11A, C36A, C37A, C38A, C39A, C40A}
4. Others
 Sof(N7B)=Sof(C21B)=Sof(H21C)=Sof(H21D)=Sof(C22B)=Sof(H22C)=Sof(H22D)=
 Sof(C23B)=Sof(H23C)=Sof(H23D)=Sof(C24B)=Sof(H24C)=Sof(H24D)=Sof(C25B)=
 Sof(H25C)=Sof(H25D)=1-FVAR(1)
 Sof(N7A)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=
 Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=
 Sof(H25A)=Sof(H25B)=FVAR(1)
 Sof(N10B)=Sof(C31B)=Sof(H31C)=Sof(H31D)=Sof(C32B)=Sof(H32C)=Sof(H32D)=
 Sof(C33B)=Sof(H33C)=Sof(H33D)=Sof(C34B)=Sof(H34C)=Sof(H34D)=Sof(C35B)=
 Sof(H35C)=Sof(H35D)=Sof(N11A)=Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C37A)=
 Sof(H37C)=Sof(H37D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=
 Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=1-FVAR(2)
 Sof(N10A)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(C32A)=Sof(H32A)=Sof(H32B)=
 Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(C35A)=
 Sof(H35A)=Sof(H35B)=Sof(N11B)=Sof(C36B)=Sof(H36A)=Sof(H36B)=Sof(C37B)=
 Sof(H37A)=Sof(H37B)=Sof(C38B)=Sof(H38A)=Sof(H38B)=Sof(C39B)=Sof(H39A)=
 Sof(H39B)=Sof(C40B)=Sof(H40A)=Sof(H40B)=FVAR(2)
 Sof(N12B)=Sof(C41B)=Sof(H41C)=Sof(H41D)=Sof(C42B)=Sof(H42C)=Sof(H42D)=
 Sof(C43B)=Sof(H43C)=Sof(H43D)=Sof(C44B)=Sof(H44C)=Sof(H44D)=Sof(C45B)=
 Sof(H45C)=Sof(H45D)=1-FVAR(3)
 Sof(N12A)=Sof(C45A)=Sof(H45A)=Sof(H45B)=Sof(C44A)=Sof(H44A)=Sof(H44B)=
 Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(C41A)=
 Sof(H41A)=Sof(H41B)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B),
  C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,
 H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B),
 C60(H60A,H60B), C21A(H21A,H21B), C22A(H22A,H22B), C23A(H23A,H23B), C24A(H24A,
 H24B), C25A(H25A,H25B), C31A(H31A,H31B), C32A(H32A,H32B), C33A(H33A,H33B),
 C34A(H34A,H34B), C35A(H35A,H35B), C36B(H36A,H36B), C37B(H37A,H37B), C38B(H38A,
 H38B), C39B(H39A,H39B), C40B(H40A,H40B), C45A(H45A,H45B), C44A(H44A,H44B),
 C43A(H43A,H43B), C42A(H42A,H42B), C41A(H41A,H41B), C21B(H21C,H21D), C22B(H22C,
 H22D), C23B(H23C,H23D), C24B(H24C,H24D), C25B(H25C,H25D), C31B(H31C,H31D),
 C32B(H32C,H32D), C33B(H33C,H33D), C34B(H34C,H34D), C35B(H35C,H35D), C36A(H36C,
 H36D), C37A(H37C,H37D), C38A(H38C,H38D), C39A(H39C,H39D), C40A(H40C,H40D),
 C41B(H41C,H41D), C42B(H42C,H42D), C43B(H43C,H43D), C44B(H44C,H44D), C45B(H45C,
 H45D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.31082(2) 0.19791(2) 0.44405(2) 0.02421(7) Uani 1 1 d . . . . .
Ag2 Ag 0.23907(2) 0.07140(2) 0.39669(2) 0.02931(8) Uani 1 1 d . . . . .
Ag3 Ag 0.17970(2) 0.21947(2) 0.35739(2) 0.03396(8) Uani 1 1 d . . . . .
Ag4 Ag 0.25115(2) 0.34901(2) 0.40453(2) 0.02726(7) Uani 1 1 d . . . . .
P1 P 0.36552(4) 0.06284(6) 0.40778(3) 0.0289(2) Uani 1 1 d . . . . .
P2 P 0.12324(4) 0.01593(7) 0.34714(3) 0.0338(2) Uani 1 1 d . . . . .
P3 P 0.18132(5) 0.41191(7) 0.32552(3) 0.0371(2) Uani 1 1 d . . . . .
P4 P 0.32666(4) 0.39351(6) 0.48154(2) 0.02305(18) Uani 1 1 d . . . . .
N1 N 0.32005(13) 0.06945(19) 0.42690(8) 0.0285(6) Uani 1 1 d . . . . .
N2 N 0.36589(14) 0.1239(2) 0.37291(9) 0.0349(7) Uani 1 1 d . . . . .
N3 N 0.42596(13) 0.0932(2) 0.43394(9) 0.0326(7) Uani 1 1 d . . . . .
N4 N 0.36791(15) -0.0401(2) 0.39301(9) 0.0367(8) Uani 1 1 d . . . . .
N5 N 0.15908(14) 0.0912(2) 0.36709(9) 0.0368(8) Uani 1 1 d . . . . .
N6 N 0.12201(14) -0.0802(2) 0.36822(9) 0.0358(7) Uani 1 1 d . . . . .
N8 N 0.05686(15) 0.0430(2) 0.33612(9) 0.0403(8) Uani 1 1 d . . . . .
N9 N 0.21002(17) 0.3452(3) 0.35315(9) 0.0486(10) Uani 1 1 d . . . . .
N13 N 0.29380(12) 0.32723(18) 0.45487(7) 0.0247(6) Uani 1 1 d . . . . .
N14 N 0.29207(13) 0.48466(19) 0.48807(8) 0.0263(6) Uani 1 1 d . . . . .
N15 N 0.37985(12) 0.44238(19) 0.47198(8) 0.0281(6) Uani 1 1 d . . . . .
N16 N 0.35047(12) 0.34454(19) 0.51938(8) 0.0259(6) Uani 1 1 d . . . . .
C1 C 0.3718(2) 0.2216(3) 0.37737(12) 0.0444(11) Uani 1 1 d . . . . .
H1A H 0.398690 0.235039 0.399529 0.053 Uiso 1 1 calc R . . . .
H1B H 0.336284 0.247746 0.377838 0.053 Uiso 1 1 calc R . . . .
C2 C 0.3906(2) 0.2618(3) 0.34815(14) 0.0590(14) Uani 1 1 d . . . . .
H2A H 0.393394 0.326842 0.351068 0.071 Uiso 1 1 calc R . . . .
H2B H 0.427335 0.238724 0.348788 0.071 Uiso 1 1 calc R . . . .
C3 C 0.3512(3) 0.2401(4) 0.31374(15) 0.0690(16) Uani 1 1 d . . . . .
H3A H 0.366143 0.261826 0.295000 0.083 Uiso 1 1 calc R . . . .
H3B H 0.315901 0.270139 0.311744 0.083 Uiso 1 1 calc R . . . .
C4 C 0.3421(2) 0.1395(4) 0.31019(13) 0.0594(14) Uani 1 1 d . . . . .
H4A H 0.313636 0.126486 0.288661 0.071 Uiso 1 1 calc R . . . .
H4B H 0.376381 0.110215 0.308927 0.071 Uiso 1 1 calc R . . . .
C5 C 0.32460(19) 0.1033(3) 0.34064(11) 0.0439(10) Uani 1 1 d . . . . .
H5A H 0.289132 0.129732 0.341038 0.053 Uiso 1 1 calc R . . . .
H5B H 0.319771 0.038352 0.338298 0.053 Uiso 1 1 calc R . . . .
C6 C 0.43719(16) 0.0716(3) 0.47043(11) 0.0352(9) Uani 1 1 d . . . . .
H6A H 0.456935 0.014481 0.475039 0.042 Uiso 1 1 calc R . . . .
H6B H 0.402318 0.065256 0.476699 0.042 Uiso 1 1 calc R . . . .
C7 C 0.47123(19) 0.1434(3) 0.49198(12) 0.0450(10) Uani 1 1 d . . . . .
H7A H 0.480030 0.126363 0.516524 0.054 Uiso 1 1 calc R . . . .
H7B H 0.449832 0.199018 0.489071 0.054 Uiso 1 1 calc R . . . .
C8 C 0.5244(2) 0.1594(3) 0.48191(14) 0.0515(12) Uani 1 1 d . . . . .
H8A H 0.543493 0.211610 0.494409 0.062 Uiso 1 1 calc R . . . .
H8B H 0.548664 0.107392 0.488363 0.062 Uiso 1 1 calc R . . . .
C9 C 0.51183(19) 0.1750(3) 0.44352(14) 0.0485(11) Uani 1 1 d . . . . .
H9A H 0.546504 0.178515 0.436863 0.058 Uiso 1 1 calc R . . . .
H9B H 0.492657 0.232366 0.437792 0.058 Uiso 1 1 calc R . . . .
C10 C 0.47635(18) 0.1012(3) 0.42304(12) 0.0419(10) Uani 1 1 d . . . . .
H10A H 0.467261 0.114975 0.398176 0.050 Uiso 1 1 calc R . . . .
H10B H 0.496611 0.044520 0.426967 0.050 Uiso 1 1 calc R . . . .
C11 C 0.33307(17) -0.1117(3) 0.39838(12) 0.0381(9) Uani 1 1 d . . . . .
H11A H 0.309515 -0.131662 0.375912 0.046 Uiso 1 1 calc R . . . .
H11B H 0.309102 -0.090025 0.412314 0.046 Uiso 1 1 calc R . . . .
C12 C 0.3668(2) -0.1887(3) 0.41653(14) 0.0525(12) Uani 1 1 d . . . . .
H12A H 0.342198 -0.238163 0.418500 0.063 Uiso 1 1 calc R . . . .
H12B H 0.387118 -0.170551 0.440034 0.063 Uiso 1 1 calc R . . . .
C13 C 0.4073(2) -0.2203(3) 0.39682(15) 0.0510(12) Uani 1 1 d . . . . .
H13A H 0.431267 -0.266805 0.410203 0.061 Uiso 1 1 calc R . . . .
H13B H 0.386996 -0.245980 0.374478 0.061 Uiso 1 1 calc R . . . .
C14 C 0.44168(18) -0.1429(3) 0.39083(13) 0.0460(11) Uani 1 1 d . . . . .
H14A H 0.465574 -0.122529 0.413127 0.055 Uiso 1 1 calc R . . . .
H14B H 0.465300 -0.162425 0.376336 0.055 Uiso 1 1 calc R . . . .
C15 C 0.4061(2) -0.0676(3) 0.37347(12) 0.0420(10) Uani 1 1 d . . . . .
H15A H 0.429472 -0.016804 0.371152 0.050 Uiso 1 1 calc R . . . .
H15B H 0.385288 -0.086137 0.350109 0.050 Uiso 1 1 calc R . . . .
C16 C 0.17165(17) -0.1361(3) 0.37453(12) 0.0414(10) Uani 1 1 d . . . . .
H16A H 0.200741 -0.111072 0.393683 0.050 Uiso 1 1 calc R . . . .
H16B H 0.185167 -0.137257 0.353741 0.050 Uiso 1 1 calc R . . . .
C17 C 0.1582(2) -0.2301(3) 0.38352(14) 0.0530(12) Uani 1 1 d . . . . .
H17A H 0.191536 -0.267014 0.388237 0.064 Uiso 1 1 calc R . . . .
H17B H 0.130724 -0.256258 0.363757 0.064 Uiso 1 1 calc R . . . .
C18 C 0.1358(2) -0.2297(3) 0.41508(16) 0.0567(14) Uani 1 1 d . . . . .
H18A H 0.123749 -0.290091 0.419159 0.068 Uiso 1 1 calc R . . . .
H18B H 0.164894 -0.211440 0.435591 0.068 Uiso 1 1 calc R . . . .
C19 C 0.0877(2) -0.1659(3) 0.40954(15) 0.0556(13) Uani 1 1 d . . . . .
H19A H 0.056537 -0.188755 0.391152 0.067 Uiso 1 1 calc R . . . .
H19B H 0.075899 -0.161197 0.430924 0.067 Uiso 1 1 calc R . . . .
C20 C 0.10397(19) -0.0753(3) 0.39958(12) 0.0416(10) Uani 1 1 d . . . . .
H20A H 0.072432 -0.034515 0.395928 0.050 Uiso 1 1 calc R . . . .
H20B H 0.133884 -0.051345 0.418505 0.050 Uiso 1 1 calc R . . . .
C26 C 0.01202(19) -0.0207(3) 0.32564(14) 0.0526(12) Uani 1 1 d . . . . .
H26A H 0.024146 -0.079288 0.335866 0.063 Uiso 1 1 calc R . . . .
H26B H 0.001447 -0.027085 0.300312 0.063 Uiso 1 1 calc R . . . .
C27 C -0.0366(2) 0.0104(4) 0.33731(19) 0.0703(17) Uani 1 1 d . . . . .
H27A H -0.067274 -0.031565 0.329015 0.084 Uiso 1 1 calc R . . . .
H27B H -0.026927 0.010801 0.362746 0.084 Uiso 1 1 calc R . . . .
C28 C -0.0546(2) 0.1017(4) 0.32406(16) 0.0640(15) Uani 1 1 d . . . . .
H28A H -0.083820 0.122695 0.334135 0.077 Uiso 1 1 calc R . . . .
H28B H -0.069595 0.099850 0.298765 0.077 Uiso 1 1 calc R . . . .
C29 C -0.0063(2) 0.1655(4) 0.33354(15) 0.0640(15) Uani 1 1 d . . . . .
H29A H -0.017501 0.223538 0.322452 0.077 Uiso 1 1 calc R . . . .
H29B H 0.004744 0.174662 0.358734 0.077 Uiso 1 1 calc R . . . .
C30 C 0.04092(19) 0.1307(3) 0.32238(14) 0.0544(13) Uani 1 1 d . . . . .
H30A H 0.031146 0.128373 0.296965 0.065 Uiso 1 1 calc R . . . .
H30B H 0.072289 0.171599 0.330184 0.065 Uiso 1 1 calc R . . . .
C46 C 0.26735(18) 0.5377(2) 0.45723(10) 0.0335(8) Uani 1 1 d . . . . .
H46A H 0.234397 0.507209 0.443160 0.040 Uiso 1 1 calc R . . . .
H46B H 0.293634 0.543661 0.443197 0.040 Uiso 1 1 calc R . . . .
C47 C 0.2517(2) 0.6295(3) 0.46725(12) 0.0459(11) Uani 1 1 d . . . . .
H47A H 0.284774 0.660919 0.480651 0.055 Uiso 1 1 calc R . . . .
H47B H 0.235258 0.664414 0.446279 0.055 Uiso 1 1 calc R . . . .
C48 C 0.2109(2) 0.6209(3) 0.48868(13) 0.0483(11) Uani 1 1 d . . . . .
H48A H 0.176228 0.595748 0.474412 0.058 Uiso 1 1 calc R . . . .
H48B H 0.203169 0.680050 0.496770 0.058 Uiso 1 1 calc R . . . .
C49 C 0.23442(19) 0.5606(3) 0.51953(11) 0.0388(9) Uani 1 1 d . . . . .
H49A H 0.266037 0.590239 0.535427 0.047 Uiso 1 1 calc R . . . .
H49B H 0.206369 0.550683 0.532031 0.047 Uiso 1 1 calc R . . . .
C50 C 0.25263(16) 0.4715(2) 0.50867(10) 0.0302(8) Uani 1 1 d . . . . .
H50A H 0.269841 0.435908 0.529332 0.036 Uiso 1 1 calc R . . . .
H50B H 0.220424 0.438570 0.494920 0.036 Uiso 1 1 calc R . . . .
C51 C 0.40432(17) 0.5288(3) 0.48387(10) 0.0356(9) Uani 1 1 d . . . . .
H51A H 0.439523 0.519845 0.501443 0.043 Uiso 1 1 calc R . . . .
H51B H 0.379733 0.562155 0.494637 0.043 Uiso 1 1 calc R . . . .
C52 C 0.41396(19) 0.5824(3) 0.45392(12) 0.0424(10) Uani 1 1 d . . . . .
H52A H 0.378348 0.597871 0.437783 0.051 Uiso 1 1 calc R . . . .
H52B H 0.433069 0.638225 0.462764 0.051 Uiso 1 1 calc R . . . .
C53 C 0.44812(18) 0.5300(3) 0.43484(12) 0.0427(10) Uani 1 1 d . . . . .
H53A H 0.485861 0.523620 0.449742 0.051 Uiso 1 1 calc R . . . .
H53B H 0.449811 0.562770 0.413931 0.051 Uiso 1 1 calc R . . . .
C54 C 0.42344(17) 0.4378(3) 0.42466(11) 0.0377(9) Uani 1 1 d . . . . .
H54A H 0.388166 0.443897 0.406897 0.045 Uiso 1 1 calc R . . . .
H54B H 0.448385 0.402638 0.414793 0.045 Uiso 1 1 calc R . . . .
C55 C 0.41437(16) 0.3898(3) 0.45596(11) 0.0355(9) Uani 1 1 d . . . . .
H55A H 0.396819 0.331830 0.448786 0.043 Uiso 1 1 calc R . . . .
H55B H 0.450034 0.378874 0.472826 0.043 Uiso 1 1 calc R . . . .
C56 C 0.39167(16) 0.3849(3) 0.54774(9) 0.0322(8) Uani 1 1 d . . . . .
H56A H 0.374295 0.406307 0.565419 0.039 Uiso 1 1 calc R . . . .
H56B H 0.408382 0.436217 0.539199 0.039 Uiso 1 1 calc R . . . .
C57 C 0.43561(17) 0.3171(3) 0.56352(11) 0.0424(10) Uani 1 1 d . . . . .
H57A H 0.462913 0.343951 0.583189 0.051 Uiso 1 1 calc R . . . .
H57B H 0.454608 0.298612 0.546246 0.051 Uiso 1 1 calc R . . . .
C58 C 0.40967(17) 0.2360(3) 0.57580(11) 0.0408(10) Uani 1 1 d . . . . .
H58A H 0.437990 0.190232 0.584264 0.049 Uiso 1 1 calc R . . . .
H58B H 0.394731 0.253315 0.595090 0.049 Uiso 1 1 calc R . . . .
C59 C 0.36397(15) 0.1978(2) 0.54666(10) 0.0295(8) Uani 1 1 d . . . . .
H59A H 0.379718 0.172029 0.528921 0.035 Uiso 1 1 calc R . . . .
H59B H 0.345141 0.149887 0.555709 0.035 Uiso 1 1 calc R . . . .
C60 C 0.32289(14) 0.2697(2) 0.53054(9) 0.0262(7) Uani 1 1 d . . . . .
H60A H 0.295168 0.245006 0.510566 0.031 Uiso 1 1 calc R . . . .
H60B H 0.303872 0.290330 0.547520 0.031 Uiso 1 1 calc R . . . .
N7A N 0.1306(8) -0.0068(10) 0.3078(3) 0.0330(14) Uani 0.255(6) 1 d D . P A 1
C21A C 0.0992(5) -0.0718(9) 0.2831(4) 0.0397(14) Uani 0.255(6) 1 d D . P A 1
H21A H 0.073599 -0.040589 0.263774 0.048 Uiso 0.255(6) 1 calc R . P A 1
H21B H 0.077658 -0.109961 0.294433 0.048 Uiso 0.255(6) 1 calc R . P A 1
C22A C 0.1388(7) -0.1287(9) 0.2694(4) 0.0622(19) Uani 0.255(6) 1 d D . P A 1
H22A H 0.161288 -0.164983 0.288407 0.075 Uiso 0.255(6) 1 calc R . P A 1
H22B H 0.117530 -0.169463 0.251575 0.075 Uiso 0.255(6) 1 calc R . P A 1
C23A C 0.1750(8) -0.0743(12) 0.2546(5) 0.064(2) Uani 0.255(6) 1 d D . P A 1
H23A H 0.166387 -0.085823 0.229630 0.077 Uiso 0.255(6) 1 calc R . P A 1
H23B H 0.213325 -0.092266 0.265053 0.077 Uiso 0.255(6) 1 calc R . P A 1
C24A C 0.1690(9) 0.0293(11) 0.2608(4) 0.081(3) Uani 0.255(6) 1 d D . P A 1
H24A H 0.202075 0.059652 0.258074 0.098 Uiso 0.255(6) 1 calc R . P A 1
H24B H 0.137410 0.052028 0.242665 0.098 Uiso 0.255(6) 1 calc R . P A 1
C25A C 0.1619(8) 0.0513(11) 0.2921(5) 0.070(2) Uani 0.255(6) 1 d D . P A 1
H25A H 0.144396 0.110381 0.289778 0.083 Uiso 0.255(6) 1 calc R . P A 1
H25B H 0.198628 0.057801 0.308292 0.083 Uiso 0.255(6) 1 calc R . P A 1
N10A N 0.1606(11) 0.3659(8) 0.2861(2) 0.0394(10) Uani 0.324(3) 1 d D . P B 1
C31A C 0.1741(5) 0.2760(7) 0.2765(3) 0.0550(18) Uani 0.324(3) 1 d D . P B 1
H31A H 0.140559 0.239500 0.269753 0.066 Uiso 0.324(3) 1 calc R . P B 1
H31B H 0.200039 0.247319 0.296313 0.066 Uiso 0.324(3) 1 calc R . P B 1
C32A C 0.1996(5) 0.2828(8) 0.2465(3) 0.062(2) Uani 0.324(3) 1 d D . P B 1
H32A H 0.235108 0.313979 0.254229 0.075 Uiso 0.324(3) 1 calc R . P B 1
H32B H 0.206709 0.222545 0.239114 0.075 Uiso 0.324(3) 1 calc R . P B 1
C33A C 0.1631(6) 0.3320(8) 0.2163(2) 0.0565(19) Uani 0.324(3) 1 d D . P B 1
H33A H 0.130053 0.296097 0.206181 0.068 Uiso 0.324(3) 1 calc R . P B 1
H33B H 0.182693 0.340758 0.198478 0.068 Uiso 0.324(3) 1 calc R . P B 1
C34A C 0.1461(5) 0.4216(6) 0.2274(3) 0.0480(15) Uani 0.324(3) 1 d D . P B 1
H34A H 0.178360 0.461070 0.234071 0.058 Uiso 0.324(3) 1 calc R . P B 1
H34B H 0.118889 0.449416 0.207912 0.058 Uiso 0.324(3) 1 calc R . P B 1
C35A C 0.1217(5) 0.4104(7) 0.2575(3) 0.0429(14) Uani 0.324(3) 1 d D . P B 1
H35A H 0.112246 0.469119 0.265142 0.052 Uiso 0.324(3) 1 calc R . P B 1
H35B H 0.087760 0.374950 0.250267 0.052 Uiso 0.324(3) 1 calc R . P B 1
N11B N 0.1229(4) 0.4421(9) 0.3341(3) 0.0379(15) Uani 0.324(3) 1 d D . P B 1
C36B C 0.0752(4) 0.3875(7) 0.3271(3) 0.037(3) Uani 0.324(3) 1 d D U P B 1
H36A H 0.078503 0.344933 0.346161 0.045 Uiso 0.324(3) 1 calc R . P B 1
H36B H 0.072484 0.353221 0.305798 0.045 Uiso 0.324(3) 1 calc R . P B 1
C37B C 0.0235(4) 0.4421(8) 0.3228(3) 0.043(3) Uani 0.324(3) 1 d D U P B 1
H37A H -0.008642 0.402307 0.318159 0.052 Uiso 0.324(3) 1 calc R . P B 1
H37B H 0.018901 0.482512 0.302928 0.052 Uiso 0.324(3) 1 calc R . P B 1
C38B C 0.0264(5) 0.4966(9) 0.3555(4) 0.071(5) Uani 0.324(3) 1 d D U P B 1
H38A H 0.027878 0.456957 0.375214 0.086 Uiso 0.324(3) 1 calc R . P B 1
H38B H -0.006020 0.535399 0.352040 0.086 Uiso 0.324(3) 1 calc R . P B 1
C39B C 0.0813(5) 0.5550(8) 0.3624(4) 0.058(4) Uani 0.324(3) 1 d D U P B 1
H39A H 0.077908 0.598117 0.343444 0.070 Uiso 0.324(3) 1 calc R . P B 1
H39B H 0.086506 0.588535 0.384079 0.070 Uiso 0.324(3) 1 calc R . P B 1
C40B C 0.1281(4) 0.4983(11) 0.3646(3) 0.031(4) Uani 0.324(3) 1 d D U P B 1
H40A H 0.133292 0.459774 0.385070 0.038 Uiso 0.324(3) 1 calc R . P B 1
H40B H 0.161084 0.535618 0.367917 0.038 Uiso 0.324(3) 1 calc R . P B 1
N12A N 0.2303(12) 0.490(3) 0.3202(11) 0.036(2) Uani 0.303(12) 1 d D . P B 1
C45A C 0.2906(11) 0.501(4) 0.3413(13) 0.049(2) Uani 0.303(12) 1 d D . P B 1
H45A H 0.295778 0.463551 0.362104 0.059 Uiso 0.303(12) 1 calc R . P B 1
H45B H 0.313506 0.474464 0.327502 0.059 Uiso 0.303(12) 1 calc R . P B 1
C44A C 0.3073(10) 0.5641(14) 0.3496(5) 0.053(2) Uani 0.303(12) 1 d . . P B 1
H44A H 0.347439 0.560046 0.353593 0.064 Uiso 0.303(12) 1 calc R . P B 1
H44B H 0.300385 0.576251 0.372112 0.064 Uiso 0.303(12) 1 calc R . P B 1
C43A C 0.287(2) 0.648(3) 0.3258(13) 0.068(4) Uani 0.303(12) 1 d . . P B 1
H43A H 0.305843 0.701889 0.336647 0.082 Uiso 0.303(12) 1 calc R . P B 1
H43B H 0.294265 0.639523 0.303133 0.082 Uiso 0.303(12) 1 calc R . P B 1
C42A C 0.2288(14) 0.653(2) 0.3223(7) 0.047(2) Uani 0.303(12) 1 d . . P B 1
H42A H 0.213779 0.705482 0.308284 0.056 Uiso 0.303(12) 1 calc R . P B 1
H42B H 0.222774 0.661012 0.345331 0.056 Uiso 0.303(12) 1 calc R . P B 1
C41A C 0.1973(10) 0.5695(14) 0.3053(5) 0.0391(18) Uani 0.303(12) 1 d . . P B 1
H41A H 0.161002 0.567000 0.309868 0.047 Uiso 0.303(12) 1 calc R . P B 1
H41B H 0.191957 0.571438 0.280112 0.047 Uiso 0.303(12) 1 calc R . P B 1
N7B N 0.1426(2) -0.0209(4) 0.31283(12) 0.0330(14) Uani 0.745(6) 1 d D . P A 2
C21B C 0.1153(2) -0.0963(4) 0.29202(13) 0.0397(14) Uani 0.745(6) 1 d D . P A 2
H21C H 0.079928 -0.108192 0.296987 0.048 Uiso 0.745(6) 1 calc R . P A 2
H21D H 0.138364 -0.149876 0.297919 0.048 Uiso 0.745(6) 1 calc R . P A 2
C22B C 0.1058(3) -0.0747(5) 0.25376(16) 0.0622(19) Uani 0.745(6) 1 d D . P A 2
H22C H 0.088529 -0.126163 0.239863 0.075 Uiso 0.745(6) 1 calc R . P A 2
H22D H 0.080427 -0.023882 0.247673 0.075 Uiso 0.745(6) 1 calc R . P A 2
C23B C 0.1573(3) -0.0529(6) 0.24531(16) 0.064(2) Uani 0.745(6) 1 d D . P A 2
H23C H 0.148726 -0.026319 0.222076 0.077 Uiso 0.745(6) 1 calc R . P A 2
H23D H 0.178105 -0.108120 0.244882 0.077 Uiso 0.745(6) 1 calc R . P A 2
C24B C 0.1944(4) 0.0144(7) 0.2724(2) 0.081(3) Uani 0.745(6) 1 d D . P A 2
H24C H 0.232485 0.009955 0.270812 0.098 Uiso 0.745(6) 1 calc R . P A 2
H24D H 0.181587 0.075475 0.265835 0.098 Uiso 0.745(6) 1 calc R . P A 2
C25B C 0.1939(3) 0.0001(6) 0.30570(18) 0.070(2) Uani 0.745(6) 1 d D . P A 2
H25C H 0.208757 0.053791 0.319027 0.083 Uiso 0.745(6) 1 calc R . P A 2
H25D H 0.219640 -0.048874 0.314798 0.083 Uiso 0.745(6) 1 calc R . P A 2
N10B N 0.1596(6) 0.3764(4) 0.28502(14) 0.0394(10) Uani 0.676(3) 1 d D . P B 2
C31B C 0.1138(3) 0.3126(5) 0.27748(16) 0.0550(18) Uani 0.676(3) 1 d D . P B 2
H31C H 0.086221 0.330930 0.289365 0.066 Uiso 0.676(3) 1 calc R . P B 2
H31D H 0.127324 0.253028 0.285860 0.066 Uiso 0.676(3) 1 calc R . P B 2
C32B C 0.0880(3) 0.3100(6) 0.23881(18) 0.062(2) Uani 0.676(3) 1 d D . P B 2
H32C H 0.058617 0.264972 0.233537 0.075 Uiso 0.676(3) 1 calc R . P B 2
H32D H 0.071363 0.368207 0.231064 0.075 Uiso 0.676(3) 1 calc R . P B 2
C33B C 0.1296(3) 0.2880(5) 0.21934(17) 0.0565(19) Uani 0.676(3) 1 d D . P B 2
H33C H 0.112275 0.293134 0.194343 0.068 Uiso 0.676(3) 1 calc R . P B 2
H33D H 0.142027 0.226046 0.224266 0.068 Uiso 0.676(3) 1 calc R . P B 2
C34B C 0.1786(3) 0.3500(5) 0.22952(17) 0.0480(15) Uani 0.676(3) 1 d D . P B 2
H34C H 0.207081 0.330061 0.218606 0.058 Uiso 0.676(3) 1 calc R . P B 2
H34D H 0.167327 0.410590 0.221261 0.058 Uiso 0.676(3) 1 calc R . P B 2
C35B C 0.2018(3) 0.3510(4) 0.26830(16) 0.0429(14) Uani 0.676(3) 1 d D . P B 2
H35C H 0.216043 0.291437 0.276318 0.052 Uiso 0.676(3) 1 calc R . P B 2
H35D H 0.232581 0.393439 0.274687 0.052 Uiso 0.676(3) 1 calc R . P B 2
N11A N 0.1228(2) 0.4620(4) 0.32795(15) 0.0379(15) Uani 0.676(3) 1 d D . P B 2
C36A C 0.0871(4) 0.5165(6) 0.3027(2) 0.076(3) Uani 0.676(3) 1 d D U P B 2
H36C H 0.087745 0.496323 0.279484 0.091 Uiso 0.676(3) 1 calc R . P B 2
H36D H 0.100349 0.578357 0.305533 0.091 Uiso 0.676(3) 1 calc R . P B 2
C37A C 0.0287(5) 0.5132(9) 0.3056(3) 0.152(6) Uani 0.676(3) 1 d D U P B 2
H37C H 0.014557 0.451984 0.301542 0.182 Uiso 0.676(3) 1 calc R . P B 2
H37D H 0.005220 0.551910 0.287854 0.182 Uiso 0.676(3) 1 calc R . P B 2
C38A C 0.0263(5) 0.5442(8) 0.3415(3) 0.121(5) Uani 0.676(3) 1 d D U P B 2
H38C H -0.011300 0.538621 0.343952 0.146 Uiso 0.676(3) 1 calc R . P B 2
H38D H 0.037962 0.606720 0.345403 0.146 Uiso 0.676(3) 1 calc R . P B 2
C39A C 0.0675(5) 0.4804(9) 0.3685(3) 0.140(6) Uani 0.676(3) 1 d D U P B 2
H39C H 0.069229 0.499068 0.392260 0.169 Uiso 0.676(3) 1 calc R . P B 2
H39D H 0.053880 0.418724 0.365435 0.169 Uiso 0.676(3) 1 calc R . P B 2
C40A C 0.1215(4) 0.4846(11) 0.3632(3) 0.097(6) Uani 0.676(3) 1 d D U P B 2
H40C H 0.145922 0.443578 0.379404 0.117 Uiso 0.676(3) 1 calc R . P B 2
H40D H 0.136142 0.545277 0.368525 0.117 Uiso 0.676(3) 1 calc R . P B 2
N12B N 0.2195(5) 0.4974(10) 0.3246(4) 0.036(2) Uani 0.697(12) 1 d D . P B 2
C41B C 0.2106(4) 0.5662(5) 0.2951(2) 0.0391(18) Uani 0.697(12) 1 d D . P B 2
H41C H 0.237369 0.556736 0.281657 0.047 Uiso 0.697(12) 1 calc R . P B 2
H41D H 0.173338 0.560430 0.279518 0.047 Uiso 0.697(12) 1 calc R . P B 2
C42B C 0.2182(5) 0.6567(8) 0.3115(3) 0.047(2) Uani 0.697(12) 1 d . . P B 2
H42C H 0.191967 0.664982 0.325447 0.056 Uiso 0.697(12) 1 calc R . P B 2
H42D H 0.210941 0.702824 0.293406 0.056 Uiso 0.697(12) 1 calc R . P B 2
C43B C 0.2773(8) 0.6663(9) 0.3346(5) 0.068(4) Uani 0.697(12) 1 d . . P B 2
H43C H 0.303093 0.666323 0.320140 0.082 Uiso 0.697(12) 1 calc R . P B 2
H43D H 0.281072 0.723560 0.347000 0.082 Uiso 0.697(12) 1 calc R . P B 2
C44B C 0.2918(4) 0.5910(6) 0.3606(2) 0.053(2) Uani 0.697(12) 1 d . . P B 2
H44C H 0.270698 0.596704 0.377822 0.064 Uiso 0.697(12) 1 calc R . P B 2
H44D H 0.331197 0.592980 0.372757 0.064 Uiso 0.697(12) 1 calc R . P B 2
C45B C 0.2768(4) 0.4967(14) 0.3396(5) 0.049(2) Uani 0.697(12) 1 d . . P B 2
H45C H 0.296411 0.491991 0.321551 0.059 Uiso 0.697(12) 1 calc R . P B 2
H45D H 0.287365 0.445994 0.355498 0.059 Uiso 0.697(12) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 2.9588(5) . ?
Ag1 Ag4 2.9582(5) . ?
Ag1 N1 2.095(3) . ?
Ag1 N13 2.072(3) . ?
Ag2 Ag3 2.9168(5) . ?
Ag2 N1 2.091(3) . ?
Ag2 N5 2.084(3) . ?
Ag3 Ag4 2.9811(5) . ?
Ag3 N5 2.071(3) . ?
Ag3 N9 2.074(4) . ?
Ag4 N9 2.058(4) . ?
Ag4 N13 2.057(3) . ?
P1 N1 1.557(3) . ?
P1 N2 1.687(3) . ?
P1 N3 1.677(4) . ?
P1 N4 1.672(3) . ?
P2 N5 1.542(3) . ?
P2 N6 1.687(4) . ?
P2 N8 1.675(4) . ?
P2 N7A 1.683(10) . ?
P2 N7B 1.686(5) . ?
P3 N9 1.534(4) . ?
P3 N10A 1.686(8) . ?
P3 N11B 1.678(8) . ?
P3 N12A 1.77(3) . ?
P3 N10B 1.668(5) . ?
P3 N11A 1.694(5) . ?
P3 N12B 1.621(14) . ?
P4 N13 1.541(3) . ?
P4 N14 1.692(3) . ?
P4 N15 1.674(3) . ?
P4 N16 1.659(3) . ?
N2 C1 1.488(5) . ?
N2 C5 1.470(6) . ?
N3 C6 1.461(5) . ?
N3 C10 1.467(5) . ?
N4 C11 1.451(5) . ?
N4 C15 1.468(5) . ?
N6 C16 1.483(5) . ?
N6 C20 1.461(5) . ?
N8 C26 1.464(5) . ?
N8 C30 1.452(6) . ?
N14 C46 1.472(5) . ?
N14 C50 1.479(5) . ?
N15 C51 1.470(5) . ?
N15 C55 1.458(5) . ?
N16 C56 1.460(4) . ?
N16 C60 1.464(4) . ?
C1 C2 1.515(6) . ?
C2 C3 1.514(8) . ?
C3 C4 1.537(8) . ?
C4 C5 1.519(6) . ?
C6 C7 1.509(6) . ?
C7 C8 1.531(7) . ?
C8 C9 1.515(7) . ?
C9 C10 1.529(6) . ?
C11 C12 1.512(6) . ?
C12 C13 1.538(7) . ?
C13 C14 1.517(6) . ?
C14 C15 1.503(6) . ?
C16 C17 1.526(6) . ?
C17 C18 1.530(7) . ?
C18 C19 1.525(7) . ?
C19 C20 1.515(6) . ?
C26 C27 1.512(7) . ?
C27 C28 1.505(8) . ?
C28 C29 1.526(8) . ?
C29 C30 1.488(8) . ?
C46 C47 1.526(5) . ?
C47 C48 1.524(6) . ?
C48 C49 1.529(6) . ?
C49 C50 1.526(5) . ?
C51 C52 1.530(6) . ?
C52 C53 1.529(6) . ?
C53 C54 1.537(6) . ?
C54 C55 1.528(6) . ?
C56 C57 1.522(6) . ?
C57 C58 1.535(6) . ?
C58 C59 1.527(6) . ?
C59 C60 1.526(5) . ?
N7A C21A 1.473(6) . ?
N7A C25A 1.444(7) . ?
C21A C22A 1.534(8) . ?
C22A C23A 1.474(9) . ?
C23A C24A 1.598(9) . ?
C24A C25A 1.365(9) . ?
N10A C31A 1.478(12) . ?
N10A C35A 1.465(15) . ?
C31A C32A 1.523(9) . ?
C32A C33A 1.514(11) . ?
C33A C34A 1.524(9) . ?
C34A C35A 1.518(8) . ?
N11B C36B 1.430(10) . ?
N11B C40B 1.472(9) . ?
C36B C37B 1.522(12) . ?
C37B C38B 1.540(13) . ?
C38B C39B 1.610(13) . ?
C39B C40B 1.449(12) . ?
N12A C45A 1.55(2) . ?
N12A C41A 1.50(5) . ?
C45A C44A 1.06(5) . ?
C44A C43A 1.58(5) . ?
C43A C42A 1.45(6) . ?
C42A C41A 1.55(4) . ?
N7B C21B 1.472(6) . ?
N7B C25B 1.445(7) . ?
C21B C22B 1.534(8) . ?
C22B C23B 1.475(9) . ?
C23B C24B 1.600(9) . ?
C24B C25B 1.367(9) . ?
N10B C31B 1.478(12) . ?
N10B C35B 1.465(15) . ?
C31B C32B 1.523(9) . ?
C32B C33B 1.514(11) . ?
C33B C34B 1.524(9) . ?
C34B C35B 1.518(8) . ?
N11A C36A 1.430(9) . ?
N11A C40A 1.472(9) . ?
C36A C37A 1.521(12) . ?
C37A C38A 1.542(13) . ?
C38A C39A 1.611(13) . ?
C39A C40A 1.449(12) . ?
N12B C41B 1.55(2) . ?
N12B C45B 1.419(11) . ?
C41B C42B 1.508(15) . ?
C42B C43B 1.55(2) . ?
C43B C44B 1.52(2) . ?
C44B C45B 1.65(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
Ag4 Ag1 Ag2 90.713(16) . . ?
N1 Ag1 Ag2 44.96(9) . . ?
N1 Ag1 Ag4 128.53(9) . . ?
N13 Ag1 Ag2 128.15(8) . . ?
N13 Ag1 Ag4 44.03(8) . . ?
N13 Ag1 N1 172.37(12) . . ?
Ag3 Ag2 Ag1 89.709(16) . . ?
N1 Ag2 Ag1 45.07(8) . . ?
N1 Ag2 Ag3 127.72(8) . . ?
N5 Ag2 Ag1 127.89(9) . . ?
N5 Ag2 Ag3 45.25(10) . . ?
N5 Ag2 N1 172.54(12) . . ?
Ag2 Ag3 Ag4 91.084(16) . . ?
N5 Ag3 Ag2 45.58(9) . . ?
N5 Ag3 Ag4 129.38(9) . . ?
N5 Ag3 N9 172.10(14) . . ?
N9 Ag3 Ag2 126.72(11) . . ?
N9 Ag3 Ag4 43.60(10) . . ?
Ag1 Ag4 Ag3 88.494(16) . . ?
N9 Ag4 Ag1 124.74(12) . . ?
N9 Ag4 Ag3 44.04(10) . . ?
N13 Ag4 Ag1 44.45(8) . . ?
N13 Ag4 Ag3 126.47(8) . . ?
N13 Ag4 N9 169.07(14) . . ?
N1 P1 N2 123.48(17) . . ?
N1 P1 N3 110.26(17) . . ?
N1 P1 N4 109.88(17) . . ?
N3 P1 N2 99.57(17) . . ?
N4 P1 N2 101.63(17) . . ?
N4 P1 N3 111.33(18) . . ?
N5 P2 N6 117.35(19) . . ?
N5 P2 N8 111.70(19) . . ?
N5 P2 N7A 116.3(5) . . ?
N5 P2 N7B 114.3(2) . . ?
N8 P2 N6 100.92(18) . . ?
N8 P2 N7A 99.2(7) . . ?
N8 P2 N7B 111.0(2) . . ?
N7A P2 N6 108.8(6) . . ?
N7B P2 N6 100.4(2) . . ?
N9 P3 N10A 112.5(6) . . ?
N9 P3 N11B 107.6(5) . . ?
N9 P3 N12A 108.3(14) . . ?
N9 P3 N10B 118.0(4) . . ?
N9 P3 N11A 120.2(3) . . ?
N9 P3 N12B 111.7(6) . . ?
N10A P3 N12A 102.1(14) . . ?
N11B P3 N10A 103.8(10) . . ?
N11B P3 N12A 122.4(12) . . ?
N10B P3 N11A 97.9(6) . . ?
N12B P3 N10B 106.0(6) . . ?
N12B P3 N11A 100.7(5) . . ?
N13 P4 N14 115.55(16) . . ?
N13 P4 N15 116.36(17) . . ?
N13 P4 N16 110.43(15) . . ?
N15 P4 N14 99.38(15) . . ?
N16 P4 N14 107.14(15) . . ?
N16 P4 N15 107.02(16) . . ?
Ag2 N1 Ag1 89.97(12) . . ?
P1 N1 Ag1 112.82(16) . . ?
P1 N1 Ag2 117.18(18) . . ?
C1 N2 P1 117.6(3) . . ?
C5 N2 P1 117.5(3) . . ?
C5 N2 C1 110.0(3) . . ?
C6 N3 P1 118.1(3) . . ?
C6 N3 C10 111.9(3) . . ?
C10 N3 P1 124.0(3) . . ?
C11 N4 P1 123.9(3) . . ?
C11 N4 C15 112.8(3) . . ?
C15 N4 P1 123.3(3) . . ?
Ag3 N5 Ag2 89.17(13) . . ?
P2 N5 Ag2 122.8(2) . . ?
P2 N5 Ag3 137.3(2) . . ?
C16 N6 P2 116.5(3) . . ?
C20 N6 P2 116.6(3) . . ?
C20 N6 C16 109.3(3) . . ?
C26 N8 P2 124.5(3) . . ?
C30 N8 P2 118.8(3) . . ?
C30 N8 C26 112.0(4) . . ?
Ag4 N9 Ag3 92.36(14) . . ?
P3 N9 Ag3 123.2(2) . . ?
P3 N9 Ag4 136.7(3) . . ?
Ag4 N13 Ag1 91.51(12) . . ?
P4 N13 Ag1 130.92(17) . . ?
P4 N13 Ag4 128.98(17) . . ?
C46 N14 P4 115.6(2) . . ?
C46 N14 C50 110.5(3) . . ?
C50 N14 P4 116.0(2) . . ?
C51 N15 P4 127.8(3) . . ?
C55 N15 P4 118.8(2) . . ?
C55 N15 C51 112.1(3) . . ?
C56 N16 P4 122.9(2) . . ?
C56 N16 C60 112.5(3) . . ?
C60 N16 P4 122.8(2) . . ?
N2 C1 C2 110.2(4) . . ?
C3 C2 C1 111.0(4) . . ?
C2 C3 C4 110.2(4) . . ?
C5 C4 C3 110.5(4) . . ?
N2 C5 C4 110.3(4) . . ?
N3 C6 C7 110.3(3) . . ?
C6 C7 C8 111.7(4) . . ?
C9 C8 C7 109.9(4) . . ?
C8 C9 C10 111.8(4) . . ?
N3 C10 C9 109.4(4) . . ?
N4 C11 C12 111.0(4) . . ?
C11 C12 C13 111.0(4) . . ?
C14 C13 C12 109.8(4) . . ?
C15 C14 C13 110.9(4) . . ?
N4 C15 C14 111.4(4) . . ?
N6 C16 C17 109.6(4) . . ?
C16 C17 C18 110.7(4) . . ?
C19 C18 C17 110.1(4) . . ?
C20 C19 C18 110.1(4) . . ?
N6 C20 C19 111.0(4) . . ?
N8 C26 C27 110.1(4) . . ?
C28 C27 C26 111.7(5) . . ?
C27 C28 C29 110.0(5) . . ?
C30 C29 C28 111.2(4) . . ?
N8 C30 C29 111.8(4) . . ?
N14 C46 C47 110.6(3) . . ?
C48 C47 C46 109.8(4) . . ?
C47 C48 C49 109.8(4) . . ?
C50 C49 C48 111.9(3) . . ?
N14 C50 C49 110.3(3) . . ?
N15 C51 C52 110.8(3) . . ?
C53 C52 C51 111.0(3) . . ?
C52 C53 C54 111.0(3) . . ?
C55 C54 C53 110.5(4) . . ?
N15 C55 C54 110.6(3) . . ?
N16 C56 C57 109.7(3) . . ?
C56 C57 C58 110.0(3) . . ?
C59 C58 C57 110.9(3) . . ?
C60 C59 C58 110.5(3) . . ?
N16 C60 C59 110.6(3) . . ?
C21A N7A P2 126.8(9) . . ?
C25A N7A P2 120.5(9) . . ?
C25A N7A C21A 111.5(5) . . ?
N7A C21A C22A 109.3(5) . . ?
C23A C22A C21A 112.0(6) . . ?
C22A C23A C24A 112.8(5) . . ?
C25A C24A C23A 115.1(7) . . ?
C24A C25A N7A 119.1(7) . . ?
C31A N10A P3 126.3(13) . . ?
C35A N10A P3 121.9(11) . . ?
C35A N10A C31A 111.6(6) . . ?
N10A C31A C32A 109.0(6) . . ?
C33A C32A C31A 111.9(7) . . ?
C32A C33A C34A 111.1(6) . . ?
C35A C34A C33A 110.2(6) . . ?
N10A C35A C34A 110.4(7) . . ?
C36B N11B P3 123.5(8) . . ?
C36B N11B C40B 112.2(7) . . ?
C40B N11B P3 116.4(8) . . ?
N11B C36B C37B 111.7(7) . . ?
C36B C37B C38B 110.6(9) . . ?
C37B C38B C39B 106.3(9) . . ?
C40B C39B C38B 110.1(10) . . ?
C39B C40B N11B 113.7(8) . . ?
C45A N12A P3 129(3) . . ?
C41A N12A P3 104.4(19) . . ?
C41A N12A C45A 120(3) . . ?
C44A C45A N12A 121(4) . . ?
C45A C44A C43A 119(3) . . ?
C42A C43A C44A 105(3) . . ?
C43A C42A C41A 113(3) . . ?
N12A C41A C42A 108(2) . . ?
C21B N7B P2 121.9(4) . . ?
C25B N7B P2 124.8(4) . . ?
C25B N7B C21B 111.5(4) . . ?
N7B C21B C22B 109.5(5) . . ?
C23B C22B C21B 111.8(5) . . ?
C22B C23B C24B 112.3(5) . . ?
C25B C24B C23B 114.4(6) . . ?
C24B C25B N7B 118.6(6) . . ?
C31B N10B P3 116.4(5) . . ?
C35B N10B P3 116.6(9) . . ?
C35B N10B C31B 111.7(5) . . ?
N10B C31B C32B 109.0(5) . . ?
C33B C32B C31B 111.8(6) . . ?
C32B C33B C34B 111.1(5) . . ?
C35B C34B C33B 110.2(6) . . ?
N10B C35B C34B 110.5(7) . . ?
C36A N11A P3 127.9(5) . . ?
C36A N11A C40A 112.4(7) . . ?
C40A N11A P3 114.1(5) . . ?
N11A C36A C37A 111.8(7) . . ?
C36A C37A C38A 110.5(9) . . ?
C37A C38A C39A 105.8(9) . . ?
C40A C39A C38A 110.0(10) . . ?
C39A C40A N11A 113.8(8) . . ?
C41B N12B P3 126.0(10) . . ?
C45B N12B P3 122.4(14) . . ?
C45B N12B C41B 104.6(12) . . ?
C42B C41B N12B 107.2(8) . . ?
C41B C42B C43B 109.8(9) . . ?
C44B C43B C42B 111.2(12) . . ?
C43B C44B C45B 108.1(9) . . ?
N12B C45B C44B 106.3(13) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.280 0.750 145.7 1.7 ?
2 0.000 0.720 0.250 145.7 1.7 ?
3 0.095 0.494 0.461 16.6 1.7 ?
4 0.095 0.506 0.961 16.6 1.7 ?
5 0.128 0.224 0.998 14.2 0.0 ?
6 0.128 0.776 0.498 14.2 0.0 ?
7 0.372 0.276 0.002 14.2 0.0 ?
8 0.372 0.724 0.502 14.2 0.0 ?
9 0.500 0.220 0.250 145.7 1.7 ?
10 0.500 0.780 0.750 145.7 1.7 ?
11 0.405 0.006 0.539 16.6 1.6 ?
12 0.405 0.994 0.039 16.6 1.6 ?
13 0.595 0.006 0.961 16.6 1.7 ?
14 0.595 0.994 0.461 16.6 1.7 ?
15 0.628 0.276 0.498 14.2 0.0 ?
16 0.628 0.724 0.998 14.2 0.0 ?
17 0.872 0.224 0.502 14.2 0.0 ?
18 0.872 0.776 0.002 14.2 0.0 ?
19 0.905 0.494 0.039 16.6 1.6 ?
20 0.905 0.506 0.539 16.6 1.6 ?


_olex2_exptl_crystal_mounting_method N.A.
_olex2_submission_original_sample_id Ag4(Pipen)4
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a543_0m
_database_code_depnum_ccdc_archive 'CCDC 1986792'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-04-01 downloaded from the CCDC.
;
_audit_creation_date             2020-02-26
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.06.07 svn.r3419 for OlexSys, GUI svn.r5353)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Ce2(Pipen)6
_chemical_formula_moiety         'C45 H90 Ce N12 P3'
_chemical_formula_sum            'C45 H90 Ce N12 P3'
_chemical_formula_weight         1032.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.827(2)
_cell_length_b                   14.5142(18)
_cell_length_c                   16.6474(19)
_cell_angle_alpha                88.104(5)
_cell_angle_beta                 70.874(7)
_cell_angle_gamma                62.002(6)
_cell_volume                     2757.7(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9219
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.450
_cell_measurement_theta_min      2.780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.9742
_exptl_absorpt_correction_T_min  0.7812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1571 before and 0.0832 after correction. The Ratio of minimum to maximum transmission is 0.8019. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1094
_exptl_crystal_preparation       N.A.
_exptl_crystal_recrystallization_method N.A.
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.216
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56846
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.322
_diffrn_reflns_theta_min         2.214
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          N.A.
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12929
_reflns_number_total             13672
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.446
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         13672
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0181P)²+2.1604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0656
_refine_special_details          N.A.
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N11A) = Uanis(N11B)
Uanis(C36A) = Uanis(C36B)
Uanis(C37A) = Uanis(C37B)
Uanis(C38A) = Uanis(C38B)
Uanis(C39A) = Uanis(C39B)
Uanis(C40A) = Uanis(C40B)
3. Same fragment restrains
{N11B, C36B, C37B, C38B, C39B, C40B} sigma for 1-2: 0.002, 1-3: 0.004
as
{N11A, C36A, C37A, C38A, C39A, C40A}
4. Others
 Sof(N11B)=Sof(C36B)=Sof(H36C)=Sof(H36D)=Sof(C37B)=Sof(H37C)=Sof(H37D)=
 Sof(C38B)=Sof(H38C)=Sof(H38D)=Sof(C39B)=Sof(H39C)=Sof(H39D)=Sof(C40B)=
 Sof(H40C)=Sof(H40D)=1-FVAR(1)
 Sof(N11A)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(C37A)=Sof(H37A)=Sof(H37B)=
 Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(C39A)=Sof(H39A)=Sof(H39B)=Sof(C40A)=
 Sof(H40A)=Sof(H40B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
  C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B),
 C45(H45A,H45B), C36A(H36A,H36B), C37A(H37A,H37B), C38A(H38A,H38B), C39A(H39A,
 H39B), C40A(H40A,H40B), C36B(H36C,H36D), C37B(H37C,H37D), C38B(H38C,H38D),
 C39B(H39C,H39D), C40B(H40C,H40D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.47558(2) 0.55607(2) 0.61326(2) 0.01717(3) Uani 1 1 d . . . . .
P002 P 0.47671(4) 0.31149(3) 0.55508(3) 0.01735(8) Uani 1 1 d . . . . .
P003 P 0.68951(4) 0.44336(3) 0.73192(3) 0.01851(8) Uani 1 1 d . . . . .
P004 P 0.18181(4) 0.74078(4) 0.78390(3) 0.02332(9) Uani 1 1 d . . . . .
N1 N 0.46261(12) 0.42231(11) 0.54158(9) 0.0200(3) Uani 1 1 d . . . . .
N2 N 0.46089(13) 0.26018(11) 0.47208(10) 0.0221(3) Uani 1 1 d . . . . .
N3 N 0.60595(12) 0.21349(11) 0.55392(9) 0.0198(3) Uani 1 1 d . . . . .
N4 N 0.38231(13) 0.30933(12) 0.64663(10) 0.0241(3) Uani 1 1 d . . . . .
N5 N 0.60218(13) 0.48255(12) 0.68510(10) 0.0252(3) Uani 1 1 d . . . . .
N6 N 0.67775(13) 0.35443(12) 0.79748(10) 0.0240(3) Uani 1 1 d . . . . .
N7 N 0.83450(12) 0.37691(11) 0.67549(9) 0.0203(3) Uani 1 1 d . . . . .
N8 N 0.68382(14) 0.54164(12) 0.78801(10) 0.0263(3) Uani 1 1 d . . . . .
N9 N 0.29880(13) 0.66584(12) 0.71453(10) 0.0249(3) Uani 1 1 d . . . . .
N10 N 0.15109(14) 0.68774(13) 0.87369(11) 0.0332(4) Uani 1 1 d . . . . .
N12 N 0.15979(13) 0.85829(12) 0.82338(10) 0.0231(3) Uani 1 1 d . . . . .
C1 C 0.33746(16) 0.31977(15) 0.47491(12) 0.0266(4) Uani 1 1 d . . . . .
H1A H 0.310287 0.396354 0.483406 0.032 Uiso 1 1 calc R . . . .
H1B H 0.286779 0.304205 0.524456 0.032 Uiso 1 1 calc R . . . .
C2 C 0.32572(18) 0.29143(16) 0.39347(13) 0.0310(4) Uani 1 1 d . . . . .
H2A H 0.365899 0.317647 0.345437 0.037 Uiso 1 1 calc R . . . .
H2B H 0.241811 0.326875 0.400364 0.037 Uiso 1 1 calc R . . . .
C3 C 0.37786(18) 0.17236(16) 0.37115(13) 0.0301(4) Uani 1 1 d . . . . .
H3A H 0.330938 0.146929 0.414603 0.036 Uiso 1 1 calc R . . . .
H3B H 0.376537 0.156150 0.314343 0.036 Uiso 1 1 calc R . . . .
C4 C 0.50275(19) 0.11778(18) 0.36934(16) 0.0410(5) Uani 1 1 d . . . . .
H4A H 0.536120 0.040446 0.357572 0.049 Uiso 1 1 calc R . . . .
H4B H 0.550741 0.139077 0.322582 0.049 Uiso 1 1 calc R . . . .
C5 C 0.50687(19) 0.14604(15) 0.45353(15) 0.0352(5) Uani 1 1 d . . . . .
H5A H 0.459954 0.123564 0.500073 0.042 Uiso 1 1 calc R . . . .
H5B H 0.588772 0.108046 0.451745 0.042 Uiso 1 1 calc R . . . .
C6 C 0.70907(15) 0.19241(14) 0.47806(12) 0.0249(3) Uani 1 1 d . . . . .
H6A H 0.736119 0.243374 0.483331 0.030 Uiso 1 1 calc R . . . .
H6B H 0.688272 0.200938 0.425741 0.030 Uiso 1 1 calc R . . . .
C7 C 0.80679(16) 0.08018(15) 0.47062(12) 0.0285(4) Uani 1 1 d . . . . .
H7A H 0.781887 0.029394 0.459993 0.034 Uiso 1 1 calc R . . . .
H7B H 0.877442 0.067299 0.421088 0.034 Uiso 1 1 calc R . . . .
C8 C 0.83671(17) 0.06226(15) 0.55214(13) 0.0308(4) Uani 1 1 d . . . . .
H8A H 0.890953 -0.013546 0.549176 0.037 Uiso 1 1 calc R . . . .
H8B H 0.876800 0.102253 0.556437 0.037 Uiso 1 1 calc R . . . .
C9 C 0.72671(18) 0.09746(16) 0.63168(13) 0.0346(4) Uani 1 1 d . . . . .
H9A H 0.694868 0.048754 0.632771 0.042 Uiso 1 1 calc R . . . .
H9B H 0.747034 0.094283 0.683837 0.042 Uiso 1 1 calc R . . . .
C10 C 0.63398(16) 0.20915(15) 0.63243(12) 0.0279(4) Uani 1 1 d . . . . .
H10A H 0.562627 0.229715 0.683740 0.033 Uiso 1 1 calc R . . . .
H10B H 0.663463 0.258969 0.634863 0.033 Uiso 1 1 calc R . . . .
C11 C 0.38561(18) 0.21287(16) 0.67810(14) 0.0355(5) Uani 1 1 d . . . . .
H11A H 0.409889 0.202051 0.728892 0.043 Uiso 1 1 calc R . . . .
H11B H 0.444181 0.151674 0.632925 0.043 Uiso 1 1 calc R . . . .
C12 C 0.2662(2) 0.21938(19) 0.70247(16) 0.0435(5) Uani 1 1 d . . . . .
H12A H 0.268997 0.155685 0.727411 0.052 Uiso 1 1 calc R . . . .
H12B H 0.245779 0.222008 0.650426 0.052 Uiso 1 1 calc R . . . .
C13 C 0.1732(2) 0.3174(2) 0.76748(15) 0.0446(6) Uani 1 1 d . . . . .
H13A H 0.186962 0.309429 0.822634 0.053 Uiso 1 1 calc R . . . .
H13B H 0.094939 0.324772 0.777913 0.053 Uiso 1 1 calc R . . . .
C14 C 0.17544(17) 0.41608(18) 0.73538(13) 0.0334(4) Uani 1 1 d . . . . .
H14A H 0.119735 0.477385 0.781019 0.040 Uiso 1 1 calc R . . . .
H14B H 0.150315 0.429885 0.684953 0.040 Uiso 1 1 calc R . . . .
C15 C 0.29812(15) 0.40307(15) 0.71036(12) 0.0272(4) Uani 1 1 d . . . . .
H15A H 0.298982 0.466128 0.686389 0.033 Uiso 1 1 calc R . . . .
H15B H 0.320279 0.396435 0.761951 0.033 Uiso 1 1 calc R . . . .
C16 C 0.55963(17) 0.36901(17) 0.84191(14) 0.0335(4) Uani 1 1 d . . . . .
H16A H 0.512877 0.397449 0.804220 0.040 Uiso 1 1 calc R . . . .
H16B H 0.520627 0.420818 0.894659 0.040 Uiso 1 1 calc R . . . .
C17 C 0.5641(2) 0.26592(18) 0.86552(14) 0.0377(5) Uani 1 1 d . . . . .
H17A H 0.593458 0.217374 0.812436 0.045 Uiso 1 1 calc R . . . .
H17B H 0.484072 0.279005 0.899424 0.045 Uiso 1 1 calc R . . . .
C18 C 0.6436(2) 0.21418(19) 0.91772(14) 0.0395(5) Uani 1 1 d . . . . .
H18A H 0.608405 0.257612 0.974591 0.047 Uiso 1 1 calc R . . . .
H18B H 0.651325 0.143676 0.927033 0.047 Uiso 1 1 calc R . . . .
C19 C 0.76360(19) 0.20331(17) 0.87046(14) 0.0356(4) Uani 1 1 d . . . . .
H19A H 0.812475 0.175184 0.906737 0.043 Uiso 1 1 calc R . . . .
H19B H 0.802673 0.152992 0.816789 0.043 Uiso 1 1 calc R . . . .
C20 C 0.75223(18) 0.30964(16) 0.84920(13) 0.0305(4) Uani 1 1 d . . . . .
H20A H 0.718102 0.358424 0.903101 0.037 Uiso 1 1 calc R . . . .
H20B H 0.830825 0.301213 0.817157 0.037 Uiso 1 1 calc R . . . .
C21 C 0.87948(15) 0.27116(14) 0.63211(12) 0.0258(4) Uani 1 1 d . . . . .
H21A H 0.858921 0.276749 0.579847 0.031 Uiso 1 1 calc R . . . .
H21B H 0.843004 0.233924 0.670715 0.031 Uiso 1 1 calc R . . . .
C22 C 1.01154(17) 0.20905(16) 0.60763(15) 0.0346(4) Uani 1 1 d . . . . .
H22A H 1.041366 0.138267 0.577326 0.042 Uiso 1 1 calc R . . . .
H22B H 1.031653 0.199753 0.660265 0.042 Uiso 1 1 calc R . . . .
C23 C 1.06984(18) 0.26616(19) 0.54961(16) 0.0422(5) Uani 1 1 d . . . . .
H23A H 1.154708 0.228924 0.539728 0.051 Uiso 1 1 calc R . . . .
H23B H 1.060197 0.265689 0.493293 0.051 Uiso 1 1 calc R . . . .
C24 C 1.01543(18) 0.37930(18) 0.59083(16) 0.0408(5) Uani 1 1 d . . . . .
H24A H 1.047022 0.417715 0.549569 0.049 Uiso 1 1 calc R . . . .
H24B H 1.036975 0.379603 0.641932 0.049 Uiso 1 1 calc R . . . .
C25 C 0.88249(16) 0.43561(15) 0.61761(13) 0.0300(4) Uani 1 1 d . . . . .
H25A H 0.849194 0.507684 0.647027 0.036 Uiso 1 1 calc R . . . .
H25B H 0.860472 0.441619 0.565998 0.036 Uiso 1 1 calc R . . . .
C26 C 0.7682(2) 0.52295(17) 0.82994(15) 0.0394(5) Uani 1 1 d . . . . .
H26A H 0.845641 0.463540 0.795795 0.047 Uiso 1 1 calc R . . . .
H26B H 0.742037 0.504052 0.887763 0.047 Uiso 1 1 calc R . . . .
C27 C 0.7782(3) 0.62226(19) 0.83770(18) 0.0494(6) Uani 1 1 d . . . . .
H27A H 0.808411 0.638823 0.779663 0.059 Uiso 1 1 calc R . . . .
H27B H 0.834271 0.610113 0.866883 0.059 Uiso 1 1 calc R . . . .
C28 C 0.6589(3) 0.71505(19) 0.88879(16) 0.0489(6) Uani 1 1 d . . . . .
H28A H 0.633452 0.702384 0.949022 0.059 Uiso 1 1 calc R . . . .
H28B H 0.665158 0.780219 0.889056 0.059 Uiso 1 1 calc R . . . .
C29 C 0.5690(2) 0.72925(16) 0.84992(13) 0.0394(5) Uani 1 1 d . . . . .
H29A H 0.587424 0.753837 0.793526 0.047 Uiso 1 1 calc R . . . .
H29B H 0.490599 0.783953 0.887785 0.047 Uiso 1 1 calc R . . . .
C30 C 0.56672(19) 0.62671(15) 0.83801(13) 0.0333(4) Uani 1 1 d . . . . .
H30A H 0.538109 0.606938 0.894943 0.040 Uiso 1 1 calc R . . . .
H30B H 0.512028 0.637052 0.808001 0.040 Uiso 1 1 calc R . . . .
C31 C 0.24137(18) 0.59778(17) 0.89542(12) 0.0323(4) Uani 1 1 d . . . . .
H31A H 0.266700 0.623217 0.934937 0.039 Uiso 1 1 calc R . . . .
H31B H 0.310221 0.558470 0.842578 0.039 Uiso 1 1 calc R . . . .
C32 C 0.1959(2) 0.52483(17) 0.93771(13) 0.0360(5) Uani 1 1 d . . . . .
H32A H 0.255976 0.468380 0.956858 0.043 Uiso 1 1 calc R . . . .
H32B H 0.181958 0.491166 0.895097 0.043 Uiso 1 1 calc R . . . .
C33 C 0.0825(2) 0.58348(18) 1.01467(13) 0.0372(5) Uani 1 1 d . . . . .
H33A H 0.050609 0.535398 1.036391 0.045 Uiso 1 1 calc R . . . .
H33B H 0.098569 0.607543 1.061390 0.045 Uiso 1 1 calc R . . . .
C34 C -0.0066(2) 0.67778(18) 0.98878(15) 0.0427(5) Uani 1 1 d . . . . .
H34A H -0.077506 0.718835 1.039950 0.051 Uiso 1 1 calc R . . . .
H34B H -0.029664 0.653313 0.947004 0.051 Uiso 1 1 calc R . . . .
C35 C 0.0457(2) 0.74724(18) 0.94872(17) 0.0555(8) Uani 1 1 d . . . . .
H35A H -0.012414 0.808369 0.931507 0.067 Uiso 1 1 calc R . . . .
H35B H 0.065327 0.774321 0.991503 0.067 Uiso 1 1 calc R . . . .
C41 C 0.23262(18) 0.84884(15) 0.87378(12) 0.0285(4) Uani 1 1 d . . . . .
H41A H 0.314919 0.821010 0.834885 0.034 Uiso 1 1 calc R . . . .
H41B H 0.229928 0.798418 0.914843 0.034 Uiso 1 1 calc R . . . .
C42 C 0.1897(2) 0.95557(17) 0.92288(13) 0.0340(4) Uani 1 1 d . . . . .
H42A H 0.109710 0.980753 0.965189 0.041 Uiso 1 1 calc R . . . .
H42B H 0.241686 0.948114 0.954650 0.041 Uiso 1 1 calc R . . . .
C43 C 0.18867(19) 1.03570(16) 0.86139(14) 0.0341(4) Uani 1 1 d . . . . .
H43A H 0.153582 1.106138 0.894452 0.041 Uiso 1 1 calc R . . . .
H43B H 0.269930 1.015526 0.824033 0.041 Uiso 1 1 calc R . . . .
C44 C 0.1185(2) 1.04017(16) 0.80659(16) 0.0385(5) Uani 1 1 d . . . . .
H44A H 0.123356 1.088158 0.763655 0.046 Uiso 1 1 calc R . . . .
H44B H 0.035178 1.068604 0.843389 0.046 Uiso 1 1 calc R . . . .
C45 C 0.16468(18) 0.93089(15) 0.76067(13) 0.0293(4) Uani 1 1 d . . . . .
H45A H 0.117006 0.935061 0.726030 0.035 Uiso 1 1 calc R . . . .
H45B H 0.246562 0.904073 0.721273 0.035 Uiso 1 1 calc R . . . .
N11A N 0.0595(6) 0.7792(9) 0.7569(11) 0.027(2) Uani 0.4720(18) 1 d D . P A 1
C36A C 0.0760(3) 0.7275(3) 0.6706(2) 0.0276(6) Uani 0.4720(18) 1 d D . P A 1
H36A H 0.074301 0.775326 0.626658 0.033 Uiso 0.4720(18) 1 calc R . P A 1
H36B H 0.150840 0.660533 0.649211 0.033 Uiso 0.4720(18) 1 calc R . P A 1
C37A C -0.0278(3) 0.7081(3) 0.6928(3) 0.0320(6) Uani 0.4720(18) 1 d D . P A 1
H37A H -0.027238 0.664459 0.739795 0.038 Uiso 0.4720(18) 1 calc R . P A 1
H37B H -0.021174 0.668727 0.642049 0.038 Uiso 0.4720(18) 1 calc R . P A 1
C38A C -0.1429(3) 0.8120(3) 0.7206(3) 0.0339(9) Uani 0.4720(18) 1 d D . P A 1
H38A H -0.147870 0.852218 0.671529 0.041 Uiso 0.4720(18) 1 calc R . P A 1
H38B H -0.209620 0.797684 0.739300 0.041 Uiso 0.4720(18) 1 calc R . P A 1
C39A C -0.1493(3) 0.8767(3) 0.7942(3) 0.0308(6) Uani 0.4720(18) 1 d D . P A 1
H39A H -0.220551 0.946529 0.808441 0.037 Uiso 0.4720(18) 1 calc R . P A 1
H39B H -0.155139 0.840548 0.845656 0.037 Uiso 0.4720(18) 1 calc R . P A 1
C40A C -0.0423(3) 0.8914(3) 0.7708(2) 0.0244(5) Uani 0.4720(18) 1 d D . P A 1
H40A H -0.048416 0.935989 0.817980 0.029 Uiso 0.4720(18) 1 calc R . P A 1
H40B H -0.032291 0.924327 0.717836 0.029 Uiso 0.4720(18) 1 calc R . P A 1
N11B N 0.0713(5) 0.7887(8) 0.7488(10) 0.027(2) Uani 0.5280(18) 1 d D . P A 2
C36B C 0.0621(3) 0.6973(2) 0.7141(2) 0.0276(6) Uani 0.5280(18) 1 d D . P A 2
H36C H 0.140705 0.636939 0.683612 0.033 Uiso 0.5280(18) 1 calc R . P A 2
H36D H 0.017871 0.673157 0.761213 0.033 Uiso 0.5280(18) 1 calc R . P A 2
C37B C -0.0030(3) 0.7448(3) 0.6528(2) 0.0320(6) Uani 0.5280(18) 1 d D . P A 2
H37C H -0.008028 0.689533 0.623915 0.038 Uiso 0.5280(18) 1 calc R . P A 2
H37D H 0.040989 0.771558 0.608159 0.038 Uiso 0.5280(18) 1 calc R . P A 2
C38B C -0.1263(3) 0.8349(3) 0.7001(2) 0.0339(9) Uani 0.5280(18) 1 d D . P A 2
H38C H -0.163882 0.869312 0.658125 0.041 Uiso 0.5280(18) 1 calc R . P A 2
H38D H -0.174160 0.806766 0.739003 0.041 Uiso 0.5280(18) 1 calc R . P A 2
C39B C -0.1203(3) 0.9153(3) 0.7519(2) 0.0308(6) Uani 0.5280(18) 1 d D . P A 2
H39C H -0.081765 0.950275 0.712238 0.037 Uiso 0.5280(18) 1 calc R . P A 2
H39D H -0.200700 0.969939 0.786573 0.037 Uiso 0.5280(18) 1 calc R . P A 2
C40B C -0.0527(3) 0.8632(2) 0.81103(19) 0.0244(5) Uani 0.5280(18) 1 d D . P A 2
H40C H -0.086281 0.823470 0.848815 0.029 Uiso 0.5280(18) 1 calc R . P A 2
H40D H -0.052737 0.916141 0.847074 0.029 Uiso 0.5280(18) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 Ce1 3.8769(5) 2_666 ?
Ce1 P002 3.4067(5) 2_666 ?
Ce1 N1 2.4178(14) . ?
Ce1 N1 2.4956(15) 2_666 ?
Ce1 N5 2.2731(15) . ?
Ce1 N9 2.2752(15) . ?
P002 N1 1.5446(14) . ?
P002 N2 1.7119(15) . ?
P002 N3 1.6762(15) . ?
P002 N4 1.6611(15) . ?
P003 N5 1.5270(15) . ?
P003 N6 1.6944(15) . ?
P003 N7 1.6858(15) . ?
P003 N8 1.6875(16) . ?
P004 N9 1.5298(15) . ?
P004 N10 1.6799(18) . ?
P004 N12 1.6998(15) . ?
P004 N11A 1.723(3) . ?
P004 N11B 1.649(6) . ?
N2 C1 1.492(2) . ?
N2 C5 1.470(2) . ?
N3 C6 1.469(2) . ?
N3 C10 1.472(2) . ?
N4 C11 1.464(2) . ?
N4 C15 1.460(2) . ?
N6 C16 1.467(2) . ?
N6 C20 1.463(2) . ?
N7 C21 1.465(2) . ?
N7 C25 1.467(2) . ?
N8 C26 1.465(3) . ?
N8 C30 1.465(2) . ?
N10 C31 1.459(3) . ?
N10 C35 1.458(2) . ?
N12 C41 1.467(2) . ?
N12 C45 1.467(2) . ?
C1 C2 1.509(3) . ?
C2 C3 1.530(3) . ?
C3 C4 1.514(3) . ?
C4 C5 1.499(3) . ?
C6 C7 1.527(2) . ?
C7 C8 1.524(3) . ?
C8 C9 1.524(3) . ?
C9 C10 1.520(3) . ?
C11 C12 1.522(3) . ?
C12 C13 1.523(3) . ?
C13 C14 1.523(3) . ?
C14 C15 1.526(3) . ?
C16 C17 1.512(3) . ?
C17 C18 1.528(3) . ?
C18 C19 1.518(3) . ?
C19 C20 1.518(3) . ?
C21 C22 1.518(3) . ?
C22 C23 1.528(3) . ?
C23 C24 1.520(3) . ?
C24 C25 1.524(3) . ?
C26 C27 1.525(3) . ?
C27 C28 1.526(4) . ?
C28 C29 1.511(4) . ?
C29 C30 1.524(3) . ?
C31 C32 1.516(3) . ?
C32 C33 1.525(3) . ?
C33 C34 1.517(3) . ?
C34 C35 1.519(3) . ?
C41 C42 1.524(3) . ?
C42 C43 1.522(3) . ?
C43 C44 1.515(3) . ?
C44 C45 1.522(3) . ?
N11A C36A 1.540(8) . ?
N11A C40A 1.532(8) . ?
C36A C37A 1.516(4) . ?
C37A C38A 1.527(4) . ?
C38A C39A 1.521(4) . ?
C39A C40A 1.517(4) . ?
N11B C36B 1.540(8) . ?
N11B C40B 1.533(8) . ?
C36B C37B 1.516(4) . ?
C37B C38B 1.527(4) . ?
C38B C39B 1.521(4) . ?
C39B C40B 1.518(4) . ?

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
P002 Ce1 Ce1 60.689(11) 2_666 2_666 ?
N1 Ce1 Ce1 37.20(3) 2_666 2_666 ?
N1 Ce1 Ce1 38.61(3) . 2_666 ?
N1 Ce1 P002 98.79(4) . 2_666 ?
N1 Ce1 P002 24.70(3) 2_666 2_666 ?
N1 Ce1 N1 75.82(5) . 2_666 ?
N5 Ce1 Ce1 125.33(4) . 2_666 ?
N5 Ce1 P002 122.60(4) . 2_666 ?
N5 Ce1 N1 110.94(5) . . ?
N5 Ce1 N1 123.51(5) . 2_666 ?
N5 Ce1 N9 105.89(6) . . ?
N9 Ce1 Ce1 125.52(4) . 2_666 ?
N9 Ce1 P002 108.18(4) . 2_666 ?
N9 Ce1 N1 110.07(5) . . ?
N9 Ce1 N1 124.76(5) . 2_666 ?
N1 P002 Ce1 42.46(5) . 2_666 ?
N1 P002 N2 110.02(8) . . ?
N1 P002 N3 119.46(8) . . ?
N1 P002 N4 113.94(8) . . ?
N2 P002 Ce1 72.52(5) . 2_666 ?
N3 P002 Ce1 108.84(5) . 2_666 ?
N3 P002 N2 100.56(7) . . ?
N4 P002 Ce1 147.12(6) . 2_666 ?
N4 P002 N2 108.28(8) . . ?
N4 P002 N3 103.35(8) . . ?
N5 P003 N6 113.62(8) . . ?
N5 P003 N7 120.02(8) . . ?
N5 P003 N8 113.31(8) . . ?
N7 P003 N6 99.57(7) . . ?
N7 P003 N8 99.49(8) . . ?
N8 P003 N6 109.13(8) . . ?
N9 P004 N10 113.27(9) . . ?
N9 P004 N12 119.52(8) . . ?
N9 P004 N11A 115.6(4) . . ?
N9 P004 N11B 112.9(4) . . ?
N10 P004 N12 102.22(8) . . ?
N10 P004 N11A 102.2(8) . . ?
N12 P004 N11A 101.8(3) . . ?
N11B P004 N10 110.4(7) . . ?
N11B P004 N12 97.0(3) . . ?
Ce1 N1 Ce1 104.18(5) . 2_666 ?
P002 N1 Ce1 137.12(8) . . ?
P002 N1 Ce1 112.84(7) . 2_666 ?
C1 N2 P002 110.64(11) . . ?
C5 N2 P002 120.76(12) . . ?
C5 N2 C1 110.71(14) . . ?
C6 N3 P002 116.79(11) . . ?
C6 N3 C10 109.93(14) . . ?
C10 N3 P002 117.70(11) . . ?
C11 N4 P002 124.22(13) . . ?
C15 N4 P002 122.69(12) . . ?
C15 N4 C11 112.48(15) . . ?
P003 N5 Ce1 173.82(10) . . ?
C16 N6 P003 116.92(13) . . ?
C20 N6 P003 121.61(12) . . ?
C20 N6 C16 111.97(15) . . ?
C21 N7 P003 116.05(11) . . ?
C21 N7 C25 110.51(15) . . ?
C25 N7 P003 115.95(12) . . ?
C26 N8 P003 122.49(13) . . ?
C26 N8 C30 111.64(16) . . ?
C30 N8 P003 116.33(13) . . ?
P004 N9 Ce1 178.25(10) . . ?
C31 N10 P004 122.37(13) . . ?
C35 N10 P004 122.02(15) . . ?
C35 N10 C31 112.11(19) . . ?
C41 N12 P004 113.99(12) . . ?
C45 N12 P004 115.58(12) . . ?
C45 N12 C41 110.40(14) . . ?
N2 C1 C2 111.82(15) . . ?
C1 C2 C3 112.19(16) . . ?
C4 C3 C2 108.89(16) . . ?
C5 C4 C3 110.57(18) . . ?
N2 C5 C4 111.09(18) . . ?
N3 C6 C7 109.51(15) . . ?
C8 C7 C6 111.29(15) . . ?
C9 C8 C7 111.05(16) . . ?
C10 C9 C8 111.22(17) . . ?
N3 C10 C9 108.96(15) . . ?
N4 C11 C12 110.98(17) . . ?
C11 C12 C13 110.3(2) . . ?
C12 C13 C14 111.14(17) . . ?
C13 C14 C15 110.82(18) . . ?
N4 C15 C14 110.06(16) . . ?
N6 C16 C17 111.05(17) . . ?
C16 C17 C18 111.49(18) . . ?
C19 C18 C17 110.07(17) . . ?
C20 C19 C18 110.26(18) . . ?
N6 C20 C19 110.79(16) . . ?
N7 C21 C22 110.04(15) . . ?
C21 C22 C23 110.70(17) . . ?
C24 C23 C22 110.33(18) . . ?
C23 C24 C25 111.39(18) . . ?
N7 C25 C24 110.15(16) . . ?
N8 C26 C27 109.51(18) . . ?
C26 C27 C28 110.3(2) . . ?
C29 C28 C27 110.65(18) . . ?
C28 C29 C30 111.49(19) . . ?
N8 C30 C29 110.75(18) . . ?
N10 C31 C32 110.86(17) . . ?
C31 C32 C33 111.93(17) . . ?
C34 C33 C32 110.08(17) . . ?
C33 C34 C35 109.8(2) . . ?
N10 C35 C34 110.48(18) . . ?
N12 C41 C42 110.75(16) . . ?
C43 C42 C41 110.52(16) . . ?
C44 C43 C42 109.92(17) . . ?
C43 C44 C45 110.69(17) . . ?
N12 C45 C44 110.22(17) . . ?
C36A N11A P004 118.0(4) . . ?
C40A N11A P004 126.8(4) . . ?
C40A N11A C36A 105.0(8) . . ?
C37A C36A N11A 103.3(6) . . ?
C36A C37A C38A 110.9(3) . . ?
C39A C38A C37A 109.7(2) . . ?
C40A C39A C38A 111.3(3) . . ?
C39A C40A N11A 104.0(6) . . ?
C36B N11B P004 109.4(6) . . ?
C40B N11B P004 119.5(8) . . ?
C40B N11B C36B 104.6(7) . . ?
C37B C36B N11B 103.7(6) . . ?
C36B C37B C38B 111.3(3) . . ?
C39B C38B C37B 109.9(2) . . ?
C40B C39B C38B 111.2(2) . . ?
C39B C40B N11B 103.5(6) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 241.6 38.1 ?
2 0.249 0.596 0.500 8.5 0.0 ?
3 0.307 0.075 0.556 7.3 0.6 ?
4 0.693 -0.075 0.444 7.3 0.6 ?
5 0.751 0.404 0.500 8.5 0.0 ?


_olex2_exptl_crystal_mounting_method N.A.
_olex2_submission_original_sample_id Ce2(Pipen)6
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a595_0m
_database_code_depnum_ccdc_archive 'CCDC 1986797'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-04-01 downloaded from the CCDC.
;
_audit_creation_date             2019-09-17
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.06.07 svn.r3419 for OlexSys, GUI svn.r5353)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Cu4(PN)4 THF'
_chemical_formula_moiety         '4(C56 H129 Cu4 N16 P4), 4(C4 H8 O)'
_chemical_formula_sum            'C240 H548 Cu16 N64 O4 P16'
_chemical_formula_weight         5907.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.463(2)
_cell_length_b                   22.899(4)
_cell_length_c                   24.461(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.561(7)
_cell_angle_gamma                90
_cell_volume                     7526(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.262
_cell_measurement_theta_min      2.332
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.248
_exptl_absorpt_correction_T_max  0.9715
_exptl_absorpt_correction_T_min  0.8048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1345 before and 0.0763 after correction. The Ratio of minimum to maximum transmission is 0.8284. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3172
_exptl_crystal_preparation       N.A.
_exptl_crystal_recrystallization_method N.A.
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            74391
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.379
_diffrn_reflns_theta_min         2.337
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          N.A.
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13274
_reflns_number_total             18628
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         18628
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+9.8045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1123
_refine_special_details          N.A.
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C59A-C58A \\sim C59B-C58B
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C59B) \\sim Ueq, Uanis(C58B)
\\sim Ueq, Uanis(C57) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C59A) = Uanis(C59B)
Uanis(C58A) = Uanis(C58B)
4. Others
 Sof(H60C)=Sof(H60D)=Sof(H57C)=Sof(H57D)=Sof(C59B)=Sof(H59A)=Sof(H59B)=
 Sof(C58B)=Sof(H58A)=Sof(H58B)=1-FVAR(1)
 Sof(H60B)=Sof(H60A)=Sof(H57A)=Sof(H57B)=Sof(C59A)=Sof(H59C)=Sof(H59D)=
 Sof(C58A)=Sof(H58C)=Sof(H58D)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 N13(H13)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C30(H30A,H30B), C10(H10A,H10B), C9(H9A,H9B), C16(H16A,H16B),
 C2(H2A,H2B), C52(H52A,H52B), C23(H23A,H23B), C22(H22A,H22B), C44(H44A,H44B),
 C45(H45A,H45B), C51(H51A,H51B), C17(H17A,H17B), C37(H37A,H37B), C31(H31A,H31B),
  C38(H38A,H38B), C60(H60C,H60D), C60(H60B,H60A), C57(H57C,H57D), C57(H57A,
 H57B), C59B(H59A,H59B), C58B(H58A,H58B), C59A(H59C,H59D), C58A(H58C,H58D)
5.c Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C27(H27A,H27B,
 H27C), C25(H25A,H25B,H25C), C7(H7A,H7B,H7C), C12(H12A,H12B,H12C), C55(H55A,
 H55B,H55C), C13(H13A,H13B,H13C), C36(H36A,H36B,H36C), C56(H56A,H56B,H56C),
 C26(H26A,H26B,H26C), C6(H6A,H6B,H6C), C01I(H01A,H01B,H01C), C29(H29A,H29B,
 H29C), C40(H40A,H40B,H40C), C21(H21A,H21B,H21C), C8(H8A,H8B,H8C), C4(H4A,H4B,
 H4C), C1(H1A,H1B,H1C), C43(H43A,H43B,H43C), C48(H48A,H48B,H48C), C46(H46A,H46B,
 H46C), C35(H35A,H35B,H35C), C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C50(H50A,
 H50B,H50C), C18(H18A,H18B,H18C), C49(H49A,H49B,H49C), C41(H41A,H41B,H41C),
 C32(H32A,H32B,H32C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu3 Cu 0.50178(3) 0.36870(2) 0.25526(2) 0.01707(8) Uani 1 1 d . . . . .
Cu1 Cu 0.77370(3) 0.38197(2) 0.25489(2) 0.01652(8) Uani 1 1 d . . . . .
Cu2 Cu 0.64691(3) 0.36115(2) 0.33091(2) 0.01636(8) Uani 1 1 d . . . . .
Cu4 Cu 0.62802(3) 0.39555(2) 0.17910(2) 0.01702(8) Uani 1 1 d . . . . .
P1 P 0.85073(5) 0.42873(3) 0.36611(3) 0.01550(15) Uani 1 1 d . . . . .
P4 P 0.80309(6) 0.33633(3) 0.13359(3) 0.01713(15) Uani 1 1 d . . . . .
P2 P 0.46996(5) 0.28844(3) 0.36190(3) 0.01648(15) Uani 1 1 d . . . . .
P3 P 0.42573(6) 0.45270(3) 0.15622(3) 0.01965(16) Uani 1 1 d . . . . .
N5 N 0.51966(18) 0.32866(10) 0.32111(10) 0.0191(5) Uani 1 1 d . . . . .
N9 N 0.49490(18) 0.41147(11) 0.19065(10) 0.0219(5) Uani 1 1 d . . . . .
N1 N 0.77331(18) 0.39402(10) 0.33026(10) 0.0187(5) Uani 1 1 d . . . . .
N2 N 0.79809(17) 0.47050(10) 0.41193(10) 0.0173(5) Uani 1 1 d . . . . .
N7 N 0.43614(18) 0.31539(10) 0.42284(10) 0.0197(5) Uani 1 1 d . . . . .
N8 N 0.53895(19) 0.23599(10) 0.39298(10) 0.0203(5) Uani 1 1 d . . . . .
N13 N 0.76310(18) 0.37518(10) 0.17866(10) 0.0184(5) Uani 1 1 d . . . . .
H13 H 0.791737 0.413643 0.168367 0.022 Uiso 1 1 calc R . . . .
N4 N 0.93227(17) 0.46974(10) 0.33445(10) 0.0187(5) Uani 1 1 d . . . . .
N3 N 0.94357(17) 0.39261(10) 0.40281(10) 0.0179(5) Uani 1 1 d . . . . .
N6 N 0.36873(18) 0.25578(10) 0.33399(10) 0.0209(5) Uani 1 1 d . . . . .
N15 N 0.81412(19) 0.36555(10) 0.07022(10) 0.0194(5) Uani 1 1 d . . . . .
N16 N 0.73289(19) 0.28105(10) 0.10793(10) 0.0199(5) Uani 1 1 d . . . . .
N10 N 0.31640(19) 0.46276(11) 0.18360(11) 0.0262(6) Uani 1 1 d . . . . .
N14 N 0.91462(18) 0.30853(11) 0.15155(10) 0.0217(5) Uani 1 1 d . . . . .
N11 N 0.3945(2) 0.43658(11) 0.09007(10) 0.0250(6) Uani 1 1 d . . . . .
N12 N 0.4697(2) 0.51877(11) 0.13961(10) 0.0256(6) Uani 1 1 d . . . . .
C11 C 0.9129(2) 0.51965(12) 0.29600(12) 0.0208(6) Uani 1 1 d . . . . .
C24 C 0.5985(2) 0.19091(12) 0.36691(13) 0.0221(6) Uani 1 1 d . . . . .
C5 C 0.9269(2) 0.33736(13) 0.43322(12) 0.0216(6) Uani 1 1 d . . . . .
C3 C 0.8584(2) 0.51258(12) 0.44493(12) 0.0206(6) Uani 1 1 d . . . . .
H3A H 0.827445 0.551647 0.440413 0.025 Uiso 1 1 calc R . . . .
H3B H 0.925226 0.514684 0.430340 0.025 Uiso 1 1 calc R . . . .
C19 C 0.3816(2) 0.37121(13) 0.42874(13) 0.0243(7) Uani 1 1 d . . . . .
C54 C 0.7089(3) 0.17516(13) 0.10650(13) 0.0276(7) Uani 1 1 d . . . . .
H54A H 0.674112 0.177830 0.070180 0.041 Uiso 1 1 calc GR . . . .
H54B H 0.682937 0.141860 0.126365 0.041 Uiso 1 1 calc GR . . . .
H54C H 0.780259 0.169785 0.102509 0.041 Uiso 1 1 calc GR . . . .
C30 C 0.2936(2) 0.44449(14) 0.23830(13) 0.0257(7) Uani 1 1 d . . . . .
H30A H 0.281006 0.479604 0.260444 0.031 Uiso 1 1 calc R . . . .
H30B H 0.352321 0.424234 0.255746 0.031 Uiso 1 1 calc R . . . .
C10 C 1.0363(2) 0.45580(13) 0.34949(13) 0.0220(6) Uani 1 1 d . . . . .
H10A H 1.064659 0.483653 0.377199 0.026 Uiso 1 1 calc R . . . .
H10B H 1.076505 0.457099 0.316985 0.026 Uiso 1 1 calc R . . . .
C14 C 0.8046(2) 0.53901(13) 0.29612(14) 0.0264(7) Uani 1 1 d . . . . .
H14A H 0.761020 0.506169 0.285375 0.040 Uiso 1 1 calc GR . . . .
H14B H 0.792891 0.571204 0.270120 0.040 Uiso 1 1 calc GR . . . .
H14C H 0.790353 0.552127 0.332957 0.040 Uiso 1 1 calc GR . . . .
C53 C 0.6921(2) 0.23138(12) 0.13844(12) 0.0214(6) Uani 1 1 d . . . . .
C9 C 1.0340(2) 0.39478(13) 0.37270(13) 0.0231(6) Uani 1 1 d . . . . .
H9A H 1.031420 0.365359 0.342993 0.028 Uiso 1 1 calc R . . . .
H9B H 1.093609 0.387369 0.397487 0.028 Uiso 1 1 calc R . . . .
C20 C 0.3102(2) 0.38139(14) 0.37846(15) 0.0311(8) Uani 1 1 d . . . . .
H20A H 0.347991 0.383127 0.345536 0.047 Uiso 1 1 calc GR . . . .
H20B H 0.274623 0.418313 0.382665 0.047 Uiso 1 1 calc GR . . . .
H20C H 0.262122 0.349245 0.374993 0.047 Uiso 1 1 calc GR . . . .
C16 C 0.3195(2) 0.27228(14) 0.28121(13) 0.0258(7) Uani 1 1 d . . . . .
H16A H 0.351988 0.307802 0.267738 0.031 Uiso 1 1 calc R . . . .
H16B H 0.249296 0.282264 0.286878 0.031 Uiso 1 1 calc R . . . .
C27 C 0.7081(2) 0.20899(14) 0.36985(15) 0.0294(7) Uani 1 1 d . . . . .
H27A H 0.715386 0.245344 0.349353 0.044 Uiso 1 1 calc GR . . . .
H27B H 0.747643 0.178169 0.353888 0.044 Uiso 1 1 calc GR . . . .
H27C H 0.731335 0.215025 0.408190 0.044 Uiso 1 1 calc GR . . . .
C2 C 0.6927(2) 0.46958(13) 0.42246(13) 0.0214(6) Uani 1 1 d . . . . .
H2A H 0.686405 0.469544 0.462571 0.026 Uiso 1 1 calc R . . . .
H2B H 0.663336 0.432714 0.407782 0.026 Uiso 1 1 calc R . . . .
C25 C 0.5636(3) 0.18267(13) 0.30664(13) 0.0270(7) Uani 1 1 d . . . . .
H25A H 0.495243 0.167815 0.304130 0.041 Uiso 1 1 calc GR . . . .
H25B H 0.607366 0.154692 0.289634 0.041 Uiso 1 1 calc GR . . . .
H25C H 0.566030 0.220230 0.287558 0.041 Uiso 1 1 calc GR . . . .
C7 C 0.8251(2) 0.33834(13) 0.45766(12) 0.0240(6) Uani 1 1 d . . . . .
H7A H 0.820357 0.372798 0.481115 0.036 Uiso 1 1 calc GR . . . .
H7B H 0.817038 0.302957 0.479490 0.036 Uiso 1 1 calc GR . . . .
H7C H 0.772669 0.339882 0.428059 0.036 Uiso 1 1 calc GR . . . .
C12 C 0.9803(2) 0.57118(13) 0.31431(13) 0.0259(7) Uani 1 1 d . . . . .
H12A H 0.970661 0.580342 0.352755 0.039 Uiso 1 1 calc GR . . . .
H12B H 0.963048 0.605368 0.291553 0.039 Uiso 1 1 calc GR . . . .
H12C H 1.049986 0.560663 0.310277 0.039 Uiso 1 1 calc GR . . . .
C33 C 0.3611(2) 0.37839(14) 0.06877(13) 0.0268(7) Uani 1 1 d . . . . .
C52 C 0.7094(2) 0.28525(13) 0.04933(12) 0.0231(6) Uani 1 1 d . . . . .
H52A H 0.639090 0.274451 0.040245 0.028 Uiso 1 1 calc R . . . .
H52B H 0.752724 0.258987 0.029204 0.028 Uiso 1 1 calc R . . . .
C55 C 0.7446(3) 0.22561(14) 0.19528(13) 0.0284(7) Uani 1 1 d . . . . .
H55A H 0.815911 0.219411 0.191763 0.043 Uiso 1 1 calc GR . . . .
H55B H 0.716851 0.192319 0.214378 0.043 Uiso 1 1 calc GR . . . .
H55C H 0.734637 0.261410 0.216211 0.043 Uiso 1 1 calc GR . . . .
C13 C 0.9352(3) 0.50137(13) 0.23786(13) 0.0276(7) Uani 1 1 d . . . . .
H13A H 1.003697 0.486939 0.237766 0.041 Uiso 1 1 calc GR . . . .
H13B H 0.927046 0.535074 0.213308 0.041 Uiso 1 1 calc GR . . . .
H13C H 0.889047 0.470373 0.225274 0.041 Uiso 1 1 calc GR . . . .
C23 C 0.5475(3) 0.24110(13) 0.45255(12) 0.0269(7) Uani 1 1 d . . . . .
H23A H 0.617029 0.234398 0.466751 0.032 Uiso 1 1 calc R . . . .
H23B H 0.503955 0.212302 0.469475 0.032 Uiso 1 1 calc R . . . .
C22 C 0.5152(3) 0.30264(14) 0.46490(13) 0.0282(7) Uani 1 1 d . . . . .
H22A H 0.489819 0.305085 0.501963 0.034 Uiso 1 1 calc R . . . .
H22B H 0.571230 0.330329 0.462576 0.034 Uiso 1 1 calc R . . . .
C36 C 0.3173(3) 0.34222(16) 0.11370(15) 0.0397(9) Uani 1 1 d . . . . .
H36A H 0.367934 0.336239 0.143706 0.060 Uiso 1 1 calc GR . . . .
H36B H 0.295503 0.304285 0.098775 0.060 Uiso 1 1 calc GR . . . .
H36C H 0.260196 0.362866 0.127513 0.060 Uiso 1 1 calc GR . . . .
C56 C 0.5810(2) 0.24015(14) 0.14453(15) 0.0293(7) Uani 1 1 d . . . . .
H56A H 0.570401 0.276883 0.163890 0.044 Uiso 1 1 calc GR . . . .
H56B H 0.555121 0.207610 0.165440 0.044 Uiso 1 1 calc GR . . . .
H56C H 0.546116 0.241601 0.108183 0.044 Uiso 1 1 calc GR . . . .
C26 C 0.5868(3) 0.13243(13) 0.39639(14) 0.0301(7) Uani 1 1 d . . . . .
H26A H 0.613863 0.135831 0.434376 0.045 Uiso 1 1 calc GR . . . .
H26B H 0.622942 0.101977 0.377668 0.045 Uiso 1 1 calc GR . . . .
H26C H 0.516099 0.122098 0.395947 0.045 Uiso 1 1 calc GR . . . .
C6 C 0.9337(2) 0.28380(13) 0.39574(15) 0.0299(7) Uani 1 1 d . . . . .
H6A H 0.885081 0.287592 0.364430 0.045 Uiso 1 1 calc GR . . . .
H6B H 0.919575 0.248362 0.416329 0.045 Uiso 1 1 calc GR . . . .
H6C H 1.000858 0.281309 0.382566 0.045 Uiso 1 1 calc GR . . . .
C44 C 0.9579(2) 0.26482(14) 0.11627(14) 0.0277(7) Uani 1 1 d . . . . .
H44A H 0.914587 0.261109 0.082212 0.033 Uiso 1 1 calc R . . . .
H44B H 0.958218 0.226583 0.135155 0.033 Uiso 1 1 calc R . . . .
C01I C 0.3207(3) 0.36726(15) 0.47934(14) 0.0336(8) Uani 1 1 d . . . . .
H01A H 0.277043 0.333016 0.476217 0.050 Uiso 1 1 calc GR . . . .
H01B H 0.280236 0.402614 0.482010 0.050 Uiso 1 1 calc GR . . . .
H01C H 0.365706 0.363633 0.512215 0.050 Uiso 1 1 calc GR . . . .
C47 C 0.8541(2) 0.42526(13) 0.06115(13) 0.0252(7) Uani 1 1 d . . . . .
C29 C 0.2039(2) 0.40412(14) 0.23910(15) 0.0318(8) Uani 1 1 d . . . . .
H29A H 0.215945 0.368973 0.217636 0.048 Uiso 1 1 calc GR . . . .
H29B H 0.144751 0.424344 0.223202 0.048 Uiso 1 1 calc GR . . . .
H29C H 0.193082 0.393043 0.276978 0.048 Uiso 1 1 calc GR . . . .
C40 C 0.6346(3) 0.55821(15) 0.17070(15) 0.0362(8) Uani 1 1 d . . . . .
H40A H 0.659278 0.519185 0.180844 0.054 Uiso 1 1 calc GR . . . .
H40B H 0.668327 0.587382 0.194560 0.054 Uiso 1 1 calc GR . . . .
H40C H 0.647988 0.566265 0.132508 0.054 Uiso 1 1 calc GR . . . .
C45 C 0.9755(2) 0.32656(14) 0.20036(13) 0.0278(7) Uani 1 1 d . . . . .
H45A H 0.939611 0.357454 0.219468 0.033 Uiso 1 1 calc R . . . .
H45B H 1.038294 0.343690 0.188712 0.033 Uiso 1 1 calc R . . . .
C51 C 0.7277(2) 0.34864(13) 0.03451(12) 0.0262(7) Uani 1 1 d . . . . .
H51A H 0.742129 0.352369 -0.004536 0.031 Uiso 1 1 calc R . . . .
H51B H 0.669285 0.373135 0.041559 0.031 Uiso 1 1 calc R . . . .
C21 C 0.4521(3) 0.42310(14) 0.43366(17) 0.0358(8) Uani 1 1 d . . . . .
H21A H 0.498150 0.418128 0.465946 0.054 Uiso 1 1 calc GR . . . .
H21B H 0.413628 0.459053 0.437428 0.054 Uiso 1 1 calc GR . . . .
H21C H 0.489901 0.425560 0.400769 0.054 Uiso 1 1 calc GR . . . .
C17 C 0.3194(2) 0.20999(14) 0.36448(14) 0.0293(7) Uani 1 1 d . . . . .
H17A H 0.364041 0.198541 0.396362 0.035 Uiso 1 1 calc R . . . .
H17B H 0.310101 0.175290 0.340572 0.035 Uiso 1 1 calc R . . . .
C39 C 0.5225(2) 0.56100(13) 0.17724(14) 0.0285(7) Uani 1 1 d . . . . .
C8 C 1.0068(3) 0.33329(15) 0.48058(14) 0.0322(8) Uani 1 1 d . . . . .
H8A H 1.072857 0.332367 0.465837 0.048 Uiso 1 1 calc GR . . . .
H8B H 0.996763 0.297571 0.501603 0.048 Uiso 1 1 calc GR . . . .
H8C H 1.001956 0.367328 0.504551 0.048 Uiso 1 1 calc GR . . . .
C4 C 0.8705(2) 0.49870(14) 0.50557(13) 0.0270(7) Uani 1 1 d . . . . .
H4A H 0.905265 0.461327 0.510842 0.040 Uiso 1 1 calc GR . . . .
H4B H 0.804796 0.496134 0.520552 0.040 Uiso 1 1 calc GR . . . .
H4C H 0.909299 0.529657 0.524533 0.040 Uiso 1 1 calc GR . . . .
C1 C 0.6326(2) 0.52066(14) 0.39762(16) 0.0338(8) Uani 1 1 d . . . . .
H1A H 0.621978 0.514971 0.357981 0.051 Uiso 1 1 calc GR . . . .
H1B H 0.669186 0.557132 0.404871 0.051 Uiso 1 1 calc GR . . . .
H1C H 0.568164 0.522666 0.414060 0.051 Uiso 1 1 calc GR . . . .
C43 C 1.0630(3) 0.27854(17) 0.10102(16) 0.0382(9) Uani 1 1 d . . . . .
H43A H 1.086425 0.247487 0.077451 0.057 Uiso 1 1 calc GR . . . .
H43B H 1.107046 0.281136 0.134367 0.057 Uiso 1 1 calc GR . . . .
H43C H 1.063340 0.315859 0.081421 0.057 Uiso 1 1 calc GR . . . .
C48 C 0.9448(3) 0.43587(15) 0.10069(14) 0.0335(8) Uani 1 1 d . . . . .
H48A H 0.925075 0.433060 0.138491 0.050 Uiso 1 1 calc GR . . . .
H48B H 0.971734 0.474886 0.094367 0.050 Uiso 1 1 calc GR . . . .
H48C H 0.995825 0.406448 0.094550 0.050 Uiso 1 1 calc GR . . . .
C46 C 1.0004(3) 0.27727(17) 0.24042(15) 0.0412(9) Uani 1 1 d . . . . .
H46A H 1.033060 0.245555 0.221466 0.062 Uiso 1 1 calc GR . . . .
H46B H 0.939122 0.262657 0.255150 0.062 Uiso 1 1 calc GR . . . .
H46C H 1.045264 0.291788 0.270485 0.062 Uiso 1 1 calc GR . . . .
C37 C 0.4471(3) 0.47354(16) 0.05346(14) 0.0415(10) Uani 1 1 d . . . . .
H37A H 0.405889 0.480274 0.019112 0.050 Uiso 1 1 calc R . . . .
H37B H 0.510126 0.454694 0.044199 0.050 Uiso 1 1 calc R . . . .
C35 C 0.4484(3) 0.34505(15) 0.04650(16) 0.0379(8) Uani 1 1 d . . . . .
H35A H 0.472420 0.366049 0.015004 0.057 Uiso 1 1 calc GR . . . .
H35B H 0.426413 0.305875 0.035071 0.057 Uiso 1 1 calc GR . . . .
H35C H 0.502302 0.341872 0.075174 0.057 Uiso 1 1 calc GR . . . .
C34 C 0.2804(3) 0.38765(17) 0.02301(16) 0.0422(10) Uani 1 1 d . . . . .
H34A H 0.225612 0.410203 0.037054 0.063 Uiso 1 1 calc GR . . . .
H34B H 0.255446 0.349680 0.009763 0.063 Uiso 1 1 calc GR . . . .
H34C H 0.308323 0.409011 -0.007180 0.063 Uiso 1 1 calc GR . . . .
C31 C 0.2372(3) 0.49494(15) 0.15252(15) 0.0361(8) Uani 1 1 d . . . . .
H31A H 0.180032 0.468350 0.144803 0.043 Uiso 1 1 calc R . . . .
H31B H 0.261928 0.506909 0.116929 0.043 Uiso 1 1 calc R . . . .
C42 C 0.5028(3) 0.54752(16) 0.23657(14) 0.0396(9) Uani 1 1 d . . . . .
H42A H 0.431102 0.549717 0.241299 0.059 Uiso 1 1 calc GR . . . .
H42B H 0.537658 0.576014 0.260696 0.059 Uiso 1 1 calc GR . . . .
H42C H 0.526816 0.508149 0.245884 0.059 Uiso 1 1 calc GR . . . .
C50 C 0.7767(3) 0.47226(14) 0.07060(18) 0.0415(9) Uani 1 1 d . . . . .
H50A H 0.718332 0.466202 0.045297 0.062 Uiso 1 1 calc GR . . . .
H50B H 0.805294 0.510835 0.064161 0.062 Uiso 1 1 calc GR . . . .
H50C H 0.756910 0.469929 0.108414 0.062 Uiso 1 1 calc GR . . . .
C18 C 0.2192(3) 0.22693(15) 0.38489(15) 0.0357(8) Uani 1 1 d . . . . .
H18A H 0.174134 0.238496 0.353759 0.054 Uiso 1 1 calc GR . . . .
H18B H 0.227836 0.259703 0.410513 0.054 Uiso 1 1 calc GR . . . .
H18C H 0.190876 0.193544 0.403573 0.054 Uiso 1 1 calc GR . . . .
C49 C 0.8870(3) 0.42870(17) 0.00252(15) 0.0434(10) Uani 1 1 d . . . . .
H49A H 0.934842 0.397453 -0.003444 0.065 Uiso 1 1 calc GR . . . .
H49B H 0.918244 0.466653 -0.003277 0.065 Uiso 1 1 calc GR . . . .
H49C H 0.828837 0.424185 -0.023295 0.065 Uiso 1 1 calc GR . . . .
C41 C 0.4841(3) 0.62269(14) 0.16363(17) 0.0414(9) Uani 1 1 d . . . . .
H41A H 0.497530 0.632330 0.125750 0.062 Uiso 1 1 calc GR . . . .
H41B H 0.518027 0.650844 0.188525 0.062 Uiso 1 1 calc GR . . . .
H41C H 0.412275 0.624322 0.167901 0.062 Uiso 1 1 calc GR . . . .
C38 C 0.4678(3) 0.52897(16) 0.08168(14) 0.0424(10) Uani 1 1 d . . . . .
H38A H 0.532780 0.544629 0.071648 0.051 Uiso 1 1 calc R . . . .
H38B H 0.415578 0.557874 0.070832 0.051 Uiso 1 1 calc R . . . .
C32 C 0.2014(3) 0.54813(16) 0.1811(2) 0.0512(11) Uani 1 1 d . . . . .
H32A H 0.150998 0.568122 0.157269 0.077 Uiso 1 1 calc GR . . . .
H32B H 0.257579 0.574533 0.189489 0.077 Uiso 1 1 calc GR . . . .
H32C H 0.172268 0.536514 0.215164 0.077 Uiso 1 1 calc GR . . . .
C15 C 0.3213(4) 0.22577(18) 0.23785(17) 0.0562(13) Uani 1 1 d . . . . .
H15A H 0.287603 0.240178 0.203833 0.084 Uiso 1 1 calc GR . . . .
H15B H 0.287068 0.190824 0.250134 0.084 Uiso 1 1 calc GR . . . .
H15C H 0.390465 0.216017 0.231350 0.084 Uiso 1 1 calc GR . . . .
O1 O 0.6841(4) 0.3644(2) 0.5681(2) 0.1114(15) Uani 1 1 d . U . . .
C60 C 0.5991(5) 0.3894(3) 0.5863(3) 0.095(2) Uani 1 1 d . U . . .
H60C H 0.539677 0.366361 0.573942 0.114 Uiso 0.483(9) 1 calc R . P A 2
H60D H 0.590939 0.429746 0.572073 0.114 Uiso 0.483(9) 1 calc R . P A 2
H60B H 0.552943 0.359664 0.599482 0.114 Uiso 0.517(9) 1 calc R . P A 1
H60A H 0.564036 0.413372 0.557418 0.114 Uiso 0.517(9) 1 calc R . P A 1
C57 C 0.7668(6) 0.3713(3) 0.6104(3) 0.104(2) Uani 1 1 d . U . . .
H57C H 0.820561 0.396481 0.597694 0.125 Uiso 0.483(9) 1 calc R . P A 2
H57D H 0.794865 0.333221 0.622777 0.125 Uiso 0.483(9) 1 calc R . P A 2
H57A H 0.768555 0.338091 0.636364 0.125 Uiso 0.517(9) 1 calc R . P A 1
H57B H 0.831478 0.373349 0.593288 0.125 Uiso 0.517(9) 1 calc R . P A 1
C59B C 0.6117(9) 0.3897(7) 0.6443(5) 0.084(3) Uani 0.483(9) 1 d D U P A 2
H59A H 0.568282 0.419492 0.659814 0.101 Uiso 0.483(9) 1 calc R . P A 2
H59B H 0.594802 0.351006 0.659220 0.101 Uiso 0.483(9) 1 calc R . P A 2
C58B C 0.7071(10) 0.4022(8) 0.6565(7) 0.096(3) Uani 0.483(9) 1 d D U P A 2
H58A H 0.728725 0.386902 0.693150 0.116 Uiso 0.483(9) 1 calc R . P A 2
H58B H 0.718021 0.444927 0.656125 0.116 Uiso 0.483(9) 1 calc R . P A 2
C59A C 0.6483(9) 0.4311(6) 0.6381(5) 0.084(3) Uani 0.517(9) 1 d D . P A 1
H59C H 0.628501 0.472435 0.632380 0.101 Uiso 0.517(9) 1 calc R . P A 1
H59D H 0.624055 0.417802 0.673378 0.101 Uiso 0.517(9) 1 calc R . P A 1
C58A C 0.7468(9) 0.4260(7) 0.6386(6) 0.096(3) Uani 0.517(9) 1 d D . P A 1
H58C H 0.775940 0.424863 0.676786 0.116 Uiso 0.517(9) 1 calc R . P A 1
H58D H 0.775805 0.459397 0.619534 0.116 Uiso 0.517(9) 1 calc R . P A 1


_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
Cu3 Cu2 2.6119(6) . ?
Cu3 Cu4 2.6703(6) . ?
Cu3 N5 1.856(2) . ?
Cu3 N9 1.857(2) . ?
Cu1 Cu2 2.6445(6) . ?
Cu1 Cu4 2.6321(6) . ?
Cu1 N1 1.865(2) . ?
Cu1 N13 1.868(2) . ?
Cu2 N5 1.869(2) . ?
Cu2 N1 1.862(2) . ?
Cu4 N9 1.868(3) . ?
Cu4 N13 1.878(2) . ?
P1 N1 1.541(2) . ?
P1 N2 1.665(2) . ?
P1 N4 1.671(3) . ?
P1 N3 1.707(2) . ?
P4 N13 1.539(2) . ?
P4 N15 1.703(3) . ?
P4 N16 1.678(2) . ?
P4 N14 1.665(3) . ?
P2 N5 1.541(3) . ?
P2 N7 1.701(3) . ?
P2 N8 1.672(2) . ?
P2 N6 1.664(2) . ?
P3 N9 1.540(2) . ?
P3 N10 1.670(3) . ?
P3 N11 1.687(3) . ?
P3 N12 1.684(3) . ?
N2 C3 1.469(3) . ?
N2 C2 1.458(4) . ?
N7 C19 1.485(4) . ?
N7 C22 1.463(4) . ?
N8 C24 1.476(4) . ?
N8 C23 1.459(4) . ?
N4 C11 1.493(4) . ?
N4 C10 1.461(4) . ?
N3 C5 1.492(4) . ?
N3 C9 1.462(4) . ?
N6 C16 1.464(4) . ?
N6 C17 1.469(4) . ?
N15 C47 1.491(4) . ?
N15 C51 1.463(4) . ?
N16 C53 1.484(4) . ?
N16 C52 1.452(4) . ?
N10 C30 1.453(4) . ?
N10 C31 1.469(4) . ?
N14 C44 1.466(4) . ?
N14 C45 1.465(4) . ?
N11 C33 1.490(4) . ?
N11 C37 1.449(4) . ?
N12 C39 1.485(4) . ?
N12 C38 1.435(4) . ?
C11 C14 1.524(4) . ?
C11 C12 1.538(4) . ?
C11 C13 1.530(4) . ?
C24 C27 1.530(4) . ?
C24 C25 1.531(4) . ?
C24 C26 1.534(4) . ?
C5 C7 1.528(4) . ?
C5 C6 1.537(4) . ?
C5 C8 1.535(4) . ?
C3 C4 1.516(4) . ?
C19 C20 1.532(5) . ?
C19 C01I 1.530(5) . ?
C19 C21 1.520(4) . ?
C54 C53 1.530(4) . ?
C30 C29 1.522(4) . ?
C10 C9 1.509(4) . ?
C53 C55 1.526(4) . ?
C53 C56 1.526(4) . ?
C16 C15 1.504(5) . ?
C2 C1 1.527(4) . ?
C33 C36 1.524(5) . ?
C33 C35 1.530(5) . ?
C33 C34 1.525(4) . ?
C52 C51 1.520(4) . ?
C23 C22 1.511(4) . ?
C44 C43 1.519(5) . ?
C47 C48 1.529(5) . ?
C47 C50 1.525(5) . ?
C47 C49 1.529(5) . ?
C40 C39 1.529(5) . ?
C45 C46 1.518(5) . ?
C17 C18 1.518(5) . ?
C39 C42 1.523(5) . ?
C39 C41 1.534(4) . ?
C37 C38 1.463(5) . ?
C31 C32 1.498(5) . ?
O1 C60 1.378(7) . ?
O1 C57 1.481(8) . ?
C60 C59B 1.418(13) . ?
C60 C59A 1.688(13) . ?
C57 C58B 1.590(16) . ?
C57 C58A 1.463(14) . ?
C59B C58B 1.332(12) . ?
C59A C58A 1.331(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 Cu3 Cu4 91.66(2) . . ?
N5 Cu3 Cu2 45.70(7) . . ?
N5 Cu3 Cu4 131.71(8) . . ?
N5 Cu3 N9 175.01(11) . . ?
N9 Cu3 Cu2 129.31(8) . . ?
N9 Cu3 Cu4 44.35(8) . . ?
Cu4 Cu1 Cu2 91.79(2) . . ?
N1 Cu1 Cu2 44.75(8) . . ?
N1 Cu1 Cu4 129.14(8) . . ?
N1 Cu1 N13 174.13(11) . . ?
N13 Cu1 Cu2 132.41(8) . . ?
N13 Cu1 Cu4 45.52(8) . . ?
Cu3 Cu2 Cu1 88.683(19) . . ?
N5 Cu2 Cu3 45.28(7) . . ?
N5 Cu2 Cu1 127.45(8) . . ?
N1 Cu2 Cu3 127.67(7) . . ?
N1 Cu2 Cu1 44.83(7) . . ?
N1 Cu2 N5 172.16(11) . . ?
Cu1 Cu4 Cu3 87.71(2) . . ?
N9 Cu4 Cu3 44.03(7) . . ?
N9 Cu4 Cu1 126.63(8) . . ?
N9 Cu4 N13 171.13(11) . . ?
N13 Cu4 Cu3 127.25(8) . . ?
N13 Cu4 Cu1 45.20(7) . . ?
N1 P1 N2 112.23(13) . . ?
N1 P1 N4 117.83(13) . . ?
N1 P1 N3 119.80(13) . . ?
N2 P1 N4 107.96(12) . . ?
N2 P1 N3 104.63(12) . . ?
N4 P1 N3 92.03(12) . . ?
N13 P4 N15 118.62(13) . . ?
N13 P4 N16 119.33(13) . . ?
N13 P4 N14 112.45(13) . . ?
N16 P4 N15 91.99(12) . . ?
N14 P4 N15 105.20(13) . . ?
N14 P4 N16 106.74(13) . . ?
N5 P2 N7 120.07(13) . . ?
N5 P2 N8 118.20(13) . . ?
N5 P2 N6 112.37(13) . . ?
N8 P2 N7 91.92(12) . . ?
N6 P2 N7 105.41(13) . . ?
N6 P2 N8 106.35(12) . . ?
N9 P3 N10 112.53(14) . . ?
N9 P3 N11 119.77(14) . . ?
N9 P3 N12 118.25(14) . . ?
N10 P3 N11 103.98(14) . . ?
N10 P3 N12 107.74(14) . . ?
N12 P3 N11 92.03(12) . . ?
Cu3 N5 Cu2 89.03(11) . . ?
P2 N5 Cu3 144.99(15) . . ?
P2 N5 Cu2 125.89(14) . . ?
Cu3 N9 Cu4 91.62(11) . . ?
P3 N9 Cu3 141.78(17) . . ?
P3 N9 Cu4 126.19(15) . . ?
Cu2 N1 Cu1 90.42(10) . . ?
P1 N1 Cu1 126.57(15) . . ?
P1 N1 Cu2 142.20(16) . . ?
C3 N2 P1 120.21(19) . . ?
C2 N2 P1 124.77(19) . . ?
C2 N2 C3 115.0(2) . . ?
C19 N7 P2 123.9(2) . . ?
C22 N7 P2 108.7(2) . . ?
C22 N7 C19 116.5(2) . . ?
C24 N8 P2 127.4(2) . . ?
C23 N8 P2 113.8(2) . . ?
C23 N8 C24 118.4(2) . . ?
Cu1 N13 Cu4 89.29(11) . . ?
P4 N13 Cu1 138.99(15) . . ?
P4 N13 Cu4 121.97(14) . . ?
C11 N4 P1 128.92(19) . . ?
C10 N4 P1 114.04(19) . . ?
C10 N4 C11 116.9(2) . . ?
C5 N3 P1 123.03(19) . . ?
C9 N3 P1 108.90(19) . . ?
C9 N3 C5 115.9(2) . . ?
C16 N6 P2 124.1(2) . . ?
C16 N6 C17 115.9(2) . . ?
C17 N6 P2 119.8(2) . . ?
C47 N15 P4 123.24(19) . . ?
C51 N15 P4 109.18(19) . . ?
C51 N15 C47 115.8(2) . . ?
C53 N16 P4 127.4(2) . . ?
C52 N16 P4 113.74(19) . . ?
C52 N16 C53 118.8(2) . . ?
C30 N10 P3 124.8(2) . . ?
C30 N10 C31 115.7(3) . . ?
C31 N10 P3 119.4(2) . . ?
C44 N14 P4 119.4(2) . . ?
C45 N14 P4 123.9(2) . . ?
C45 N14 C44 116.7(2) . . ?
C33 N11 P3 125.6(2) . . ?
C37 N11 P3 111.3(2) . . ?
C37 N11 C33 117.1(3) . . ?
C39 N12 P3 126.7(2) . . ?
C38 N12 P3 113.6(2) . . ?
C38 N12 C39 119.0(3) . . ?
N4 C11 C14 110.6(2) . . ?
N4 C11 C12 109.1(2) . . ?
N4 C11 C13 109.9(2) . . ?
C14 C11 C12 108.8(2) . . ?
C14 C11 C13 108.9(3) . . ?
C13 C11 C12 109.6(3) . . ?
N8 C24 C27 109.8(2) . . ?
N8 C24 C25 111.1(2) . . ?
N8 C24 C26 109.5(3) . . ?
C27 C24 C25 108.4(3) . . ?
C27 C24 C26 109.9(3) . . ?
C25 C24 C26 108.1(2) . . ?
N3 C5 C7 110.4(2) . . ?
N3 C5 C6 111.3(3) . . ?
N3 C5 C8 107.9(2) . . ?
C7 C5 C6 109.5(3) . . ?
C7 C5 C8 108.0(3) . . ?
C8 C5 C6 109.7(3) . . ?
N2 C3 C4 115.0(2) . . ?
N7 C19 C20 110.0(3) . . ?
N7 C19 C01I 108.7(2) . . ?
N7 C19 C21 111.8(3) . . ?
C01I C19 C20 108.5(3) . . ?
C21 C19 C20 107.6(3) . . ?
C21 C19 C01I 110.2(3) . . ?
N10 C30 C29 113.6(3) . . ?
N4 C10 C9 104.8(2) . . ?
N16 C53 C54 108.5(2) . . ?
N16 C53 C55 111.1(2) . . ?
N16 C53 C56 110.1(2) . . ?
C55 C53 C54 108.5(3) . . ?
C56 C53 C54 109.7(3) . . ?
C56 C53 C55 108.9(3) . . ?
N3 C9 C10 104.9(2) . . ?
N6 C16 C15 114.4(3) . . ?
N2 C2 C1 114.6(3) . . ?
N11 C33 C36 110.9(3) . . ?
N11 C33 C35 110.4(3) . . ?
N11 C33 C34 108.5(3) . . ?
C36 C33 C35 109.0(3) . . ?
C36 C33 C34 108.3(3) . . ?
C34 C33 C35 109.6(3) . . ?
N16 C52 C51 105.7(2) . . ?
N8 C23 C22 105.6(2) . . ?
N7 C22 C23 104.6(2) . . ?
N14 C44 C43 114.4(3) . . ?
N15 C47 C48 109.5(3) . . ?
N15 C47 C50 111.6(3) . . ?
N15 C47 C49 108.3(2) . . ?
C50 C47 C48 108.6(3) . . ?
C50 C47 C49 110.2(3) . . ?
C49 C47 C48 108.6(3) . . ?
N14 C45 C46 114.0(3) . . ?
N15 C51 C52 104.2(2) . . ?
N6 C17 C18 115.1(3) . . ?
N12 C39 C40 110.2(3) . . ?
N12 C39 C42 110.7(3) . . ?
N12 C39 C41 108.9(3) . . ?
C40 C39 C41 109.7(3) . . ?
C42 C39 C40 108.8(3) . . ?
C42 C39 C41 108.5(3) . . ?
N11 C37 C38 107.5(3) . . ?
N10 C31 C32 114.2(3) . . ?
N12 C38 C37 108.4(3) . . ?
C60 O1 C57 109.5(5) . . ?
O1 C60 C59B 105.9(7) . . ?
O1 C60 C59A 100.5(6) . . ?
O1 C57 C58B 98.7(6) . . ?
C58A C57 O1 105.5(7) . . ?
C58B C59B C60 106.2(12) . . ?
C59B C58B C57 105.6(11) . . ?
C58A C59A C60 107.5(10) . . ?
C59A C58A C57 106.5(11) . . ?

_olex2_exptl_crystal_mounting_method N.A.
_olex2_submission_original_sample_id 'Cu4(PN)4 THF'
_olex2_submission_special_instructions 'No special instructions were received'
