#------------------------------------------------------------------------------
#$Date: 2026-05-05 11:03:46 +0200 (Tue, 05 May 2026) $
#$Revision: 305787 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/18/7251847.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7251847
loop_
_publ_author_name
'Lei, Hui-Xue'
'Zhang, Ze-Xun'
'Li, Xin-Xiong'
'Wei, Qiao-Huang'
'Li, Hao-Hong'
'Zheng, Shou-Tian'
_publ_section_title
;
 Regulating memristor performance of organic--inorganic hybrid
 polyoxometalates via counter cations
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2535
_journal_page_last               2541
_journal_paper_doi               10.1039/D6CE00045B
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety
'C18 H20 Cu I Mn Mo6 N2 O24, 2(C24 H28 P), C2 H3 N, 14[CH3CN]'
_chemical_formula_sum            'C96 H121 Cu I Mn Mo6 N17 O24 P2'
_chemical_formula_weight         2780.05
_chemical_name_systematic        1
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-12-11
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-12-17 deposited with the CCDC.	2026-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                91.900(2)
_cell_angle_beta                 100.406(2)
_cell_angle_gamma                107.973(2)
_cell_formula_units_Z            2
_cell_length_a                   16.838(2)
_cell_length_b                   17.871(2)
_cell_length_c                   20.708(3)
_cell_measurement_reflns_used    9836
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.121
_cell_measurement_theta_min      2.582
_cell_volume                     5803.3(13)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50078
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.191
_diffrn_reflns_theta_max         25.191
_diffrn_reflns_theta_min         1.492
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0638 before and 0.0461 after correction.
The Ratio of minimum to maximum transmission is 0.9090.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       block
_exptl_crystal_F_000             2794
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.648
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         19877
_refine_ls_number_restraints     161
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0523
_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)+(0.1064P)²+18.6441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16078
_reflns_number_total             19877
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ce00045b2.cif
_cod_data_source_block           mo_2025031711_0m
_cod_depositor_comments
'Adding full bibliography for 7251846--7251847.cif.'
_cod_original_cell_volume        5803.4(12)
_cod_database_code               7251847
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.939
_shelx_estimated_absorpt_t_min   0.862
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C2
 1.45 with sigma of 0.02
 C61-C39 = C65-C61 = C65-C55 = C55-C33 = C68-C33
 1.53 with sigma of 0.01
 C5-C4 = C4-C3 = C3-C2 = C2-C1
 1.53 with sigma of 0.01
 C55-C68 = C33-C65
 2.55 with sigma of 0.04
 C1-C3 = C2-C4
 2.55 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C33 \\sim C39 \\sim C61 \\sim C65 \\sim C55 \\sim C68: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C6 \\sim C5 \\sim C4 \\sim C3 \\sim C2 \\sim C1 \\sim P1: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C02L \\sim C42 \\sim N60: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C39) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C55)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C39, C61, C65, C55, C33, C68
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed X: C39(-0.90082) C3(-0.37244) C61(-0.96014) C2(-0.33919) C1(-0.25374)
 Fixed Y: C39(-0.63981) C3(0.18977) C61(-0.58561) C2(0.2834) C1(0.34419)
 Fixed Z: C39(0.13938) C3(0.35937) C61(0.12622) C2(0.36315) C1(0.37879)
6.a Secondary CH2 refined with riding coordinates:
 C27(H27a,H27b), C25(H25a,H25b), C66(H66a,H66b), C8(H8a,H8b), C26(H26a,H26b),
 C6(H6a,H6b), C48(H48a,H48b), C39(H39a,H39b), C5(H5a,H5b), C4(H4a,H4b), C3(H3a,
 H3b), C61(H61a,H61b), C2(H2a,H2b), C65(H65a,H65b), C55(H55a,H55b), C33(H33a,
 H33b)
6.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C53(H53), C18(H18), C59(H59), C30(H30), C32(H32), C13(H13),
 C29(H29), C44(H44), C46(H46), C50(H50), C54(H54), C58(H58), C15(H15), C62(H62),
  C64(H64), C16(H16), C67(H67), C43(H43), C35(H35), C14(H14), C23(H23),
 C34(H34), C37(H37), C24(H24), C22(H22), C20(H20), C45(H45), C47(H47), C21(H21),
  C49(H49), C51(H51), C9(H9), C40(H40), C11(H11), C28(H28), C12(H12), C7(H7)
6.c Idealised Me refined as rotating group:
 C02L(H02a,H02b,H02c), C1(H1a,H1b,H1c), C68(H68a,H68b,H68c)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 583 electrons were 
found in a volume of 2538Å³ in 1 void per unit cell. 
This is consistent with the presence of 
14[CH3CN] per Formula Unit 
which account for 616 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
I1 I -0.41330(3) -0.57784(2) 0.52046(2) 0.03626(12) Uani 1 1 d . . . . .
Mo1 Mo 0.13361(3) -0.10646(3) 0.53386(3) 0.03059(13) Uani 1 1 d . . . . .
Mo2 Mo 0.06419(3) -0.03019(3) 0.65602(3) 0.03132(14) Uani 1 1 d . . . . .
Mo3 Mo 0.06680(3) -0.07836(3) 0.37709(3) 0.03190(14) Uani 1 1 d . . . . .
Mo4 Mo -0.38641(4) -0.30657(3) 0.01479(2) 0.03766(15) Uani 1 1 d . . . . .
Mo5 Mo -0.39960(4) -0.63447(3) 0.00145(2) 0.03756(15) Uani 1 1 d . . . . .
Mo6 Mo -0.28533(4) -0.44111(3) 0.01841(2) 0.03739(15) Uani 1 1 d . . . . .
Cu Cu -0.45869(4) -0.47027(4) 0.45670(3) 0.02744(17) Uani 1 1 d . . . . .
Mn1 Mn -0.500000 -0.500000 0.000000 0.0276(3) Uani 1 2 d S . P . .
Mn2 Mn 0.000000 0.000000 0.500000 0.0245(3) Uani 1 2 d S . P . .
P1 P -0.47451(10) -0.09175(10) 0.40362(9) 0.0373(4) Uani 1 1 d . U . . .
P2 P -0.83483(12) -0.60171(11) 0.22085(9) 0.0454(4) Uani 1 1 d . . . . .
O1 O -0.0552(2) -0.0404(2) 0.57371(19) 0.0287(9) Uani 1 1 d . . . . .
O2 O -0.4072(3) -0.5217(2) 0.05925(18) 0.0340(10) Uani 1 1 d . . . . .
O3 O 0.1549(2) -0.0581(2) 0.4541(2) 0.0327(9) Uani 1 1 d . . . . .
O4 O -0.5899(3) -0.5739(2) 0.04350(17) 0.0323(9) Uani 1 1 d . . . . .
O5 O -0.1080(2) -0.0162(2) 0.44241(19) 0.0274(8) Uani 1 1 d . . . . .
O6 O 0.0661(2) -0.1183(2) 0.6004(2) 0.0303(9) Uani 1 1 d . . . . .
O7 O -0.5023(3) -0.6798(2) 0.0353(2) 0.0397(11) Uani 1 1 d . . . . .
O8 O 0.0047(2) -0.1090(2) 0.4694(2) 0.0293(9) Uani 1 1 d . . . . .
O9 O -0.4901(3) -0.4084(2) 0.05649(17) 0.0312(9) Uani 1 1 d . . . . .
O10 O -0.3317(3) -0.5429(3) -0.03167(19) 0.0391(10) Uani 1 1 d . . . . .
O11 O -0.3144(3) -0.3598(2) 0.06174(18) 0.0372(10) Uani 1 1 d . . . . .
O12 O -0.0427(3) -0.0685(2) 0.3419(2) 0.0344(9) Uani 1 1 d . . . . .
O13 O 0.2347(3) -0.0683(3) 0.5795(2) 0.0409(11) Uani 1 1 d . . . . .
O14 O -0.3791(4) -0.2401(3) 0.0788(2) 0.0530(13) Uani 1 1 d . . . . .
O15 O 0.1654(3) 0.0020(3) 0.7004(2) 0.0459(12) Uani 1 1 d . . . . .
O16 O -0.2222(3) -0.3913(3) -0.0329(2) 0.0520(13) Uani 1 1 d . . . . .
O17 O -0.4115(3) -0.7026(3) -0.0619(2) 0.0486(12) Uani 1 1 d . . . . .
O18 O 0.1272(3) -0.0268(3) 0.3253(2) 0.0452(11) Uani 1 1 d . . . . .
O19 O -0.2173(3) -0.4575(3) 0.0834(2) 0.0560(13) Uani 1 1 d . . . . .
O20 O -0.3282(3) -0.6496(3) 0.0642(2) 0.0533(13) Uani 1 1 d . . . . .
O21 O 0.0017(3) -0.0811(3) 0.7078(2) 0.0459(11) Uani 1 1 d . . . . .
O22 O 0.1190(3) -0.2033(3) 0.5138(2) 0.0439(11) Uani 1 1 d . . . . .
O23 O 0.0448(3) -0.1757(3) 0.3516(2) 0.0480(12) Uani 1 1 d . . . . .
O24 O -0.3254(3) -0.2550(3) -0.0358(2) 0.0518(13) Uani 1 1 d . . . . .
N1 N -0.3555(3) -0.3685(3) 0.4692(2) 0.0291(11) Uani 1 1 d . . . . .
N2 N -0.4782(3) -0.4949(3) 0.3562(2) 0.0317(11) Uani 1 1 d . . . . .
C63 C -0.1463(3) -0.1480(3) 0.4860(3) 0.0270(12) Uani 1 1 d . . . . .
C57 C -0.2220(3) -0.2247(3) 0.4796(3) 0.0311(13) Uani 1 1 d . . . . .
C38 C -0.4858(4) -0.5013(4) 0.1450(3) 0.0337(14) Uani 1 1 d . . . . .
C27 C -0.4103(4) -0.5217(4) 0.1280(3) 0.0350(14) Uani 1 1 d . . . . .
H27A H -0.357020 -0.483244 0.153512 0.042 Uiso 1 1 calc R U . . .
H27B H -0.412629 -0.574719 0.141967 0.042 Uiso 1 1 calc R U . . .
C17 C -0.4417(4) -0.1346(4) 0.3374(3) 0.0336(13) Uani 1 1 d . . . . .
C31 C -0.5347(4) -0.4709(3) 0.3144(3) 0.0307(13) Uani 1 1 d . . . . .
H31 H -0.574320 -0.452428 0.331988 0.037 Uiso 1 1 calc R U . . .
C25 C -0.4826(4) -0.4167(3) 0.1260(2) 0.0330(14) Uani 1 1 d . . . . .
H25A H -0.529362 -0.403047 0.141171 0.040 Uiso 1 1 calc R U . . .
H25B H -0.428116 -0.378432 0.149790 0.040 Uiso 1 1 calc R U . . .
C66 C -0.1722(3) -0.0919(3) 0.4384(3) 0.0276(12) Uani 1 1 d . . . . .
H66A H -0.185539 -0.117255 0.392786 0.033 Uiso 1 1 calc R U . . .
H66B H -0.224762 -0.083933 0.447733 0.033 Uiso 1 1 calc R U . . .
C53 C -0.2166(4) -0.2844(4) 0.5196(3) 0.0386(15) Uani 1 1 d . . . . .
H53 H -0.166434 -0.277888 0.551874 0.046 Uiso 1 1 calc R U . . .
C18 C -0.3702(4) -0.0931(4) 0.3124(3) 0.0387(15) Uani 1 1 d . . . . .
H18 H -0.337360 -0.040762 0.330288 0.046 Uiso 1 1 calc R U . . .
C59 C -0.2848(4) -0.3538(3) 0.5123(3) 0.0371(15) Uani 1 1 d . . . . .
H59 H -0.279423 -0.393324 0.540756 0.045 Uiso 1 1 calc R U . . .
C30 C -0.5381(4) -0.4720(4) 0.2480(3) 0.0348(14) Uani 1 1 d . . . . .
H30 H -0.579007 -0.453948 0.220929 0.042 Uiso 1 1 calc R U . . .
C19 C -0.4241(4) -0.1115(4) 0.4818(3) 0.0398(15) Uani 1 1 d . . . . .
C32 C -0.4254(4) -0.5228(4) 0.3295(3) 0.0399(16) Uani 1 1 d . . . . .
H32 H -0.386400 -0.541803 0.357815 0.048 Uiso 1 1 calc R U . . .
C41 C -0.4828(4) -0.4988(3) 0.2200(2) 0.0297(13) Uani 1 1 d . . . . .
C8 C -0.1258(3) -0.1132(3) 0.5588(3) 0.0319(13) Uani 1 1 d . . . . .
H8A H -0.177070 -0.103514 0.569289 0.038 Uiso 1 1 calc R U . . .
H8B H -0.112636 -0.152691 0.587572 0.038 Uiso 1 1 calc R U . . .
C26 C -0.5714(4) -0.5635(4) 0.1140(3) 0.0360(15) Uani 1 1 d . . . . .
H26A H -0.572006 -0.614797 0.130891 0.043 Uiso 1 1 calc R U . . .
H26B H -0.617480 -0.548369 0.128869 0.043 Uiso 1 1 calc R U . . .
C36 C -0.7815(4) -0.4982(4) 0.2240(3) 0.0426(16) Uani 1 1 d . . . . .
C6 C -0.4449(4) 0.0138(4) 0.4007(3) 0.0394(14) Uani 1 1 d . U . . .
H6A H -0.462555 0.036467 0.437813 0.047 Uiso 1 1 calc R U . . .
H6B H -0.382010 0.035363 0.407773 0.047 Uiso 1 1 calc R U . . .
C13 C -0.3482(4) -0.1280(4) 0.2627(3) 0.0484(17) Uani 1 1 d . . . . .
H13 H -0.299865 -0.099665 0.245689 0.058 Uiso 1 1 calc R U . . .
C29 C -0.4245(4) -0.5256(4) 0.2626(3) 0.0378(14) Uani 1 1 d . . . . .
H29 H -0.385190 -0.545389 0.245923 0.045 Uiso 1 1 calc R U . . .
C44 C -0.7566(5) -0.4679(4) 0.1640(4) 0.0487(17) Uani 1 1 d . . . . .
H44 H -0.767107 -0.501229 0.124583 0.058 Uiso 1 1 calc R U . . .
C46 C -0.9406(6) -0.5702(5) 0.2971(4) 0.060(2) Uani 1 1 d . . . . .
H46 H -0.929311 -0.520353 0.279692 0.072 Uiso 1 1 calc R U . . .
C48 C -0.0727(3) -0.1730(3) 0.4670(3) 0.0301(13) Uani 1 1 d . . . . .
H48A H -0.060351 -0.211665 0.497049 0.036 Uiso 1 1 calc R U . . .
H48B H -0.092055 -0.200006 0.421705 0.036 Uiso 1 1 calc R U . . .
C50 C -0.6945(5) -0.3387(4) 0.2257(4) 0.0531(19) Uani 1 1 d . . . . .
H50 H -0.665505 -0.283794 0.226362 0.064 Uiso 1 1 calc R U . . .
C52 C -0.9012(5) -0.6224(4) 0.2819(4) 0.0453(16) Uani 1 1 d . . . . .
C54 C -0.2950(4) -0.2410(4) 0.4323(4) 0.0458(18) Uani 1 1 d . . . . .
H54 H -0.301195 -0.203329 0.402034 0.055 Uiso 1 1 calc R U . . .
C56 C -0.7540(5) -0.6497(4) 0.2378(4) 0.0468(17) Uani 1 1 d . . . . .
C58 C -0.3596(4) -0.3122(4) 0.4284(3) 0.0420(16) Uani 1 1 d . . . . .
H58 H -0.409476 -0.321744 0.395245 0.050 Uiso 1 1 calc R U . . .
C15 C -0.4651(5) -0.2467(4) 0.2606(4) 0.0522(19) Uani 1 1 d . . . . .
H15 H -0.497557 -0.298980 0.242163 0.063 Uiso 1 1 calc R U . . .
C62 C -0.9759(5) -0.7149(5) 0.3471(4) 0.059(2) Uani 1 1 d . . . . .
H62 H -0.989689 -0.765475 0.363336 0.070 Uiso 1 1 calc R U . . .
C64 C -0.7573(5) -0.4493(4) 0.2812(4) 0.0496(17) Uani 1 1 d . . . . .
H64 H -0.770346 -0.470285 0.320953 0.060 Uiso 1 1 calc R U . . .
C16 C -0.4871(4) -0.2135(4) 0.3110(3) 0.0461(17) Uani 1 1 d . . . . .
H16 H -0.533738 -0.243395 0.329113 0.055 Uiso 1 1 calc R U . . .
C67 C -0.7157(5) -0.3854(4) 0.1682(4) 0.0527(19) Uani 1 1 d . . . . .
H67 H -0.702701 -0.361874 0.129298 0.063 Uiso 1 1 calc R U . . .
C43 C -0.7136(5) -0.3687(4) 0.2818(4) 0.0546(19) Uani 1 1 d . . . . .
H43 H -0.697383 -0.335197 0.321719 0.066 Uiso 1 1 calc R U . . .
C35 C -0.6364(6) -0.6644(5) 0.3162(5) 0.071(3) Uani 1 1 d . . . . .
H35 H -0.600223 -0.652854 0.358635 0.085 Uiso 1 1 calc R U . . .
C14 C -0.3953(5) -0.2049(5) 0.2358(3) 0.054(2) Uani 1 1 d . . . . .
H14 H -0.379409 -0.228419 0.200502 0.065 Uiso 1 1 calc R U . . .
C23 C -0.3250(4) -0.0703(4) 0.5857(4) 0.0478(17) Uani 1 1 d . . . . .
H23 H -0.282802 -0.029976 0.615608 0.057 Uiso 1 1 calc R U . . .
C34 C -0.9164(5) -0.6971(4) 0.3063(4) 0.0523(19) Uani 1 1 d . . . . .
H34 H -0.887987 -0.732861 0.295700 0.063 Uiso 1 1 calc R U . . .
C39 C -0.900820 -0.639810 0.139380 0.062(2) Uani 1 1 d D U . . .
H39A H -0.865199 -0.635396 0.105637 0.075 Uiso 1 1 calc R U . . .
H39B H -0.935379 -0.695870 0.138935 0.075 Uiso 1 1 calc R U . . .
C37 C -0.6234(6) -0.7101(6) 0.2664(7) 0.078(3) Uani 1 1 d . . . . .
H37 H -0.579487 -0.733431 0.275511 0.094 Uiso 1 1 calc R U . . .
C24 C -0.3624(4) -0.0510(4) 0.5267(4) 0.0420(16) Uani 1 1 d . . . . .
H24 H -0.347078 0.002314 0.516180 0.050 Uiso 1 1 calc R U . . .
C22 C -0.3474(6) -0.1458(5) 0.6019(4) 0.063(2) Uani 1 1 d . . . . .
H22 H -0.322655 -0.157380 0.643782 0.076 Uiso 1 1 calc R U . . .
C10 C -0.5872(5) -0.1352(4) 0.3963(4) 0.054(2) Uani 1 1 d . . . . .
C20 C -0.4427(5) -0.1886(4) 0.4981(4) 0.056(2) Uani 1 1 d . . . . .
H20 H -0.481640 -0.230337 0.467570 0.068 Uiso 1 1 calc R U . . .
C45 C -0.7358(6) -0.6921(5) 0.1901(5) 0.064(2) Uani 1 1 d . . . . .
H45 H -0.768139 -0.700564 0.146345 0.077 Uiso 1 1 calc R U . . .
C5 C -0.4825(5) 0.0418(4) 0.3369(4) 0.0546(18) Uani 1 1 d D U . . .
H5A H -0.545279 0.017360 0.327034 0.066 Uiso 1 1 calc R U . . .
H5B H -0.459971 0.025191 0.299926 0.066 Uiso 1 1 calc R U . . .
C47 C -0.9980(6) -0.5924(6) 0.3393(5) 0.073(3) Uani 1 1 d . . . . .
H47 H -1.026243 -0.556859 0.350806 0.088 Uiso 1 1 calc R U . . .
C21 C -0.4054(6) -0.2055(5) 0.5584(4) 0.069(2) Uani 1 1 d . . . . .
H21 H -0.419824 -0.258432 0.569799 0.083 Uiso 1 1 calc R U . . .
C49 C -0.7048(5) -0.6363(5) 0.3010(5) 0.065(2) Uani 1 1 d . . . . .
H49 H -0.718328 -0.607418 0.334402 0.077 Uiso 1 1 calc R U . . .
C51 C -1.0146(6) -0.6647(6) 0.3645(4) 0.070(3) Uani 1 1 d . . . . .
H51 H -1.053016 -0.678669 0.393834 0.083 Uiso 1 1 calc R U . . .
C9 C -0.6235(5) -0.1599(4) 0.4520(5) 0.060(2) Uani 1 1 d . . . . .
H9 H -0.586785 -0.156031 0.493478 0.072 Uiso 1 1 calc R U . . .
C40 C -0.6713(7) -0.7220(6) 0.2056(6) 0.082(3) Uani 1 1 d . . . . .
H40 H -0.659535 -0.752620 0.172432 0.098 Uiso 1 1 calc R U . . .
C02L C -0.4952(10) -0.1081(8) 0.1055(7) 0.120(5) Uani 1 1 d . U . . .
H02A H -0.443303 -0.115438 0.130427 0.180 Uiso 1 1 calc R U . . .
H02B H -0.481615 -0.054691 0.091030 0.180 Uiso 1 1 calc R U . . .
H02C H -0.518414 -0.147047 0.066830 0.180 Uiso 1 1 calc R U . . .
C11 C -0.6390(6) -0.1370(5) 0.3360(6) 0.078(3) Uani 1 1 d . . . . .
H11 H -0.614995 -0.118678 0.299078 0.094 Uiso 1 1 calc R U . . .
C28 C -0.7107(5) -0.1894(6) 0.4474(6) 0.080(3) Uani 1 1 d . . . . .
H28 H -0.734873 -0.208340 0.484160 0.096 Uiso 1 1 calc R U . . .
C12 C -0.7292(7) -0.1667(6) 0.3303(7) 0.095(4) Uani 1 1 d . . . . .
H12 H -0.767110 -0.170681 0.289413 0.114 Uiso 1 1 calc R U . . .
C7 C -0.7595(6) -0.1900(7) 0.3880(6) 0.084(3) Uani 1 1 d . . . . .
H7 H -0.819526 -0.207516 0.384762 0.100 Uiso 1 1 calc R U . . .
C4 C -0.4597(5) 0.1318(4) 0.3438(6) 0.090(3) Uani 1 1 d D U . . .
H4A H -0.487917 0.145412 0.301711 0.108 Uiso 1 1 calc R U . . .
H4B H -0.489206 0.144173 0.377922 0.108 Uiso 1 1 calc R U . . .
C42 C -0.5570(14) -0.1183(10) 0.1466(8) 0.131(5) Uani 1 1 d . U . . .
C3 C -0.372439 0.189770 0.359370 0.137(4) Uani 1 1 d D U . . .
H3A H -0.342426 0.172809 0.327646 0.164 Uiso 1 1 calc R U . . .
H3B H -0.346972 0.177459 0.403002 0.164 Uiso 1 1 calc R U . . .
N60 N -0.6032(14) -0.1299(10) 0.1828(8) 0.178(6) Uani 1 1 d . U . . .
C61 C -0.960140 -0.585610 0.126221 0.121(3) Uani 1 1 d D U . . .
H61A H -0.999458 -0.592650 0.157422 0.145 Uiso 1 1 calc R U . . .
H61B H -0.926381 -0.529043 0.128427 0.145 Uiso 1 1 calc R U . . .
C2 C -0.339190 0.283400 0.363151 0.175(5) Uani 1 1 d D U . . .
H2A H -0.364840 0.295026 0.319312 0.210 Uiso 1 1 calc R U . . .
H2B H -0.370290 0.299673 0.394353 0.210 Uiso 1 1 calc R U . . .
C1 C -0.253740 0.344190 0.378790 0.222(8) Uani 1 1 d D U . . .
H1A H -0.257218 0.393438 0.360930 0.333 Uiso 1 1 calc R U . . .
H1B H -0.213680 0.325667 0.359037 0.333 Uiso 1 1 calc R U . . .
H1C H -0.233852 0.353639 0.426738 0.333 Uiso 1 1 calc R U . . .
C65 C -1.0084(10) -0.6194(10) 0.0548(5) 0.152(4) Uani 1 1 d D U . . .
H65A H -0.967266 -0.612024 0.025043 0.182 Uiso 1 1 calc R U . . .
H65B H -1.038290 -0.676749 0.053804 0.182 Uiso 1 1 calc R U . . .
C55 C -1.0729(13) -0.5771(12) 0.0311(10) 0.196(5) Uani 1 1 d D U . . .
H55A H -1.112090 -0.582992 0.062318 0.236 Uiso 1 1 calc R U . . .
H55B H -1.042126 -0.519999 0.031691 0.236 Uiso 1 1 calc R U . . .
C33 C -1.1247(15) -0.6076(14) -0.0373(10) 0.233(7) Uani 1 1 d D U . . .
H33A H -1.085504 -0.606580 -0.067819 0.279 Uiso 1 1 calc R U . . .
H33B H -1.157595 -0.571846 -0.052186 0.279 Uiso 1 1 calc R U . . .
C68 C -1.186(2) -0.6915(16) -0.0413(16) 0.322(12) Uani 1 1 d D U . . .
H68A H -1.155031 -0.729413 -0.042092 0.484 Uiso 1 1 calc R U . . .
H68B H -1.230284 -0.701648 -0.081580 0.484 Uiso 1 1 calc R U . . .
H68C H -1.213298 -0.697278 -0.002761 0.484 Uiso 1 1 calc R U . . .
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
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
Cu I1 Cu 57.48(3) . 2_446 ?
O3 Mo1 O5 80.76(16) . 2_556 ?
O3 Mo1 O8 71.14(15) . . ?
O6 Mo1 O3 144.78(17) . . ?
O6 Mo1 O5 70.37(14) . 2_556 ?
O6 Mo1 O8 80.46(15) . . ?
O8 Mo1 O5 70.95(13) . 2_556 ?
O13 Mo1 O3 97.52(19) . . ?
O13 Mo1 O5 89.91(18) . 2_556 ?
O13 Mo1 O6 102.1(2) . . ?
O13 Mo1 O8 158.82(18) . . ?
O22 Mo1 O3 103.6(2) . . ?
O22 Mo1 O5 162.62(17) . 2_556 ?
O22 Mo1 O6 98.8(2) . . ?
O22 Mo1 O8 94.28(18) . . ?
O22 Mo1 O13 106.0(2) . . ?
O1 Mo2 O5 69.92(13) . 2_556 ?
O6 Mo2 O1 81.05(15) . . ?
O6 Mo2 O5 70.85(14) . 2_556 ?
O12 Mo2 O1 71.57(15) 2_556 . ?
O12 Mo2 O5 80.15(16) 2_556 2_556 ?
O12 Mo2 O6 145.51(17) 2_556 . ?
O15 Mo2 O1 160.56(18) . . ?
O15 Mo2 O5 92.64(18) . 2_556 ?
O15 Mo2 O6 101.8(2) . . ?
O15 Mo2 O12 97.7(2) . 2_556 ?
O15 Mo2 O21 106.2(2) . . ?
O21 Mo2 O1 92.12(18) . . ?
O21 Mo2 O5 160.40(17) . 2_556 ?
O21 Mo2 O6 99.4(2) . . ?
O21 Mo2 O12 102.1(2) . 2_556 ?
O3 Mo3 O1 79.77(15) . 2_556 ?
O3 Mo3 O8 70.93(15) . . ?
O3 Mo3 O12 144.38(18) . . ?
O8 Mo3 O1 71.49(13) . 2_556 ?
O12 Mo3 O1 70.10(14) . 2_556 ?
O12 Mo3 O8 81.58(16) . . ?
O18 Mo3 O1 91.77(19) . 2_556 ?
O18 Mo3 O3 97.85(19) . . ?
O18 Mo3 O8 161.00(18) . . ?
O18 Mo3 O12 101.5(2) . . ?
O23 Mo3 O1 160.99(19) . 2_556 ?
O23 Mo3 O3 104.9(2) . . ?
O23 Mo3 O8 92.4(2) . . ?
O23 Mo3 O12 98.29(19) . . ?
O23 Mo3 O18 105.6(2) . . ?
O4 Mo4 O9 70.67(14) 2_445 . ?
O7 Mo4 O4 81.00(17) 2_445 2_445 ?
O7 Mo4 O9 70.37(15) 2_445 . ?
O7 Mo4 O11 144.51(17) 2_445 . ?
O11 Mo4 O4 71.22(15) . 2_445 ?
O11 Mo4 O9 79.70(16) . . ?
O14 Mo4 O4 159.54(19) . 2_445 ?
O14 Mo4 O7 101.9(2) . 2_445 ?
O14 Mo4 O9 91.06(19) . . ?
O14 Mo4 O11 97.1(2) . . ?
O24 Mo4 O4 93.15(19) . 2_445 ?
O24 Mo4 O7 100.5(2) . 2_445 ?
O24 Mo4 O9 162.19(18) . . ?
O24 Mo4 O11 102.6(2) . . ?
O24 Mo4 O14 106.0(2) . . ?
O2 Mo5 O9 69.53(14) . 2_445 ?
O7 Mo5 O2 79.34(16) . . ?
O7 Mo5 O9 70.87(16) . 2_445 ?
O10 Mo5 O2 71.89(16) . . ?
O10 Mo5 O7 145.2(2) . . ?
O10 Mo5 O9 80.86(17) . 2_445 ?
O17 Mo5 O2 160.1(2) . . ?
O17 Mo5 O7 101.9(2) . . ?
O17 Mo5 O9 91.9(2) . 2_445 ?
O17 Mo5 O10 98.9(2) . . ?
O20 Mo5 O2 93.0(2) . . ?
O20 Mo5 O7 98.7(2) . . ?
O20 Mo5 O9 160.8(2) . 2_445 ?
O20 Mo5 O10 101.9(2) . . ?
O20 Mo5 O17 106.3(3) . . ?
O4 Mo6 O2 71.03(14) 2_445 . ?
O10 Mo6 O2 70.21(15) . . ?
O10 Mo6 O4 80.81(17) . 2_445 ?
O11 Mo6 O2 80.29(15) . . ?
O11 Mo6 O4 70.11(15) . 2_445 ?
O11 Mo6 O10 143.96(19) . . ?
O16 Mo6 O2 162.14(19) . . ?
O16 Mo6 O4 93.6(2) . 2_445 ?
O16 Mo6 O10 99.1(2) . . ?
O16 Mo6 O11 103.5(2) . . ?
O19 Mo6 O2 91.0(2) . . ?
O19 Mo6 O4 159.6(2) . 2_445 ?
O19 Mo6 O10 102.5(2) . . ?
O19 Mo6 O11 98.1(2) . . ?
O19 Mo6 O16 105.5(3) . . ?
I1 Cu I1 122.52(3) . 2_446 ?
N1 Cu I1 108.94(14) . . ?
N1 Cu I1 104.74(15) . 2_446 ?
N2 Cu I1 106.72(16) . 2_446 ?
N2 Cu I1 111.90(15) . . ?
N2 Cu N1 99.36(18) . . ?
O2 Mn1 O2 180.0(2) 2_445 . ?
O2 Mn1 O4 92.08(16) 2_445 2_445 ?
O2 Mn1 O4 87.92(16) . 2_445 ?
O2 Mn1 O4 92.08(16) . . ?
O2 Mn1 O4 87.92(16) 2_445 . ?
O4 Mn1 O4 180.0(2) 2_445 . ?
O9 Mn1 O2 91.93(17) . . ?
O9 Mn1 O2 88.07(17) . 2_445 ?
O9 Mn1 O2 91.93(17) 2_445 2_445 ?
O9 Mn1 O2 88.07(17) 2_445 . ?
O9 Mn1 O4 86.58(16) 2_445 . ?
O9 Mn1 O4 93.41(16) . . ?
O9 Mn1 O4 93.42(16) 2_445 2_445 ?
O9 Mn1 O4 86.59(16) . 2_445 ?
O9 Mn1 O9 180.0 2_445 . ?
O1 Mn2 O1 180.0 . 2_556 ?
O1 Mn2 O8 93.16(16) 2_556 2_556 ?
O1 Mn2 O8 86.84(16) . 2_556 ?
O1 Mn2 O8 93.16(16) . . ?
O1 Mn2 O8 86.84(16) 2_556 . ?
O5 Mn2 O1 91.82(16) 2_556 2_556 ?
O5 Mn2 O1 88.18(16) . 2_556 ?
O5 Mn2 O1 91.82(16) . . ?
O5 Mn2 O1 88.18(16) 2_556 . ?
O5 Mn2 O5 180.00(14) 2_556 . ?
O5 Mn2 O8 92.69(15) . . ?
O5 Mn2 O8 92.69(15) 2_556 2_556 ?
O5 Mn2 O8 87.31(15) 2_556 . ?
O5 Mn2 O8 87.31(15) . 2_556 ?
O8 Mn2 O8 180.0 2_556 . ?
C17 P1 C6 109.4(3) . . ?
C17 P1 C10 109.1(3) . . ?
C19 P1 C17 110.9(3) . . ?
C19 P1 C6 108.5(3) . . ?
C19 P1 C10 107.6(4) . . ?
C10 P1 C6 111.4(3) . . ?
C36 P2 C52 110.6(3) . . ?
C36 P2 C56 107.6(3) . . ?
C36 P2 C39 110.8(2) . . ?
C52 P2 C39 109.1(3) . . ?
C56 P2 C52 109.7(3) . . ?
C56 P2 C39 109.1(3) . . ?
Mo2 O1 Mo3 90.11(12) . 2_556 ?
Mn2 O1 Mo2 100.77(15) . . ?
Mn2 O1 Mo3 101.13(15) . 2_556 ?
C8 O1 Mo2 120.6(3) . . ?
C8 O1 Mo3 122.7(3) . 2_556 ?
C8 O1 Mn2 116.4(3) . . ?
Mo5 O2 Mo6 89.44(14) . . ?
Mn1 O2 Mo5 100.95(15) . . ?
Mn1 O2 Mo6 100.68(16) . . ?
C27 O2 Mo5 119.9(4) . . ?
C27 O2 Mo6 123.0(3) . . ?
C27 O2 Mn1 117.4(4) . . ?
Mo3 O3 Mo1 121.23(19) . . ?
Mo4 O4 Mo6 91.79(13) 2_445 2_445 ?
Mn1 O4 Mo4 101.32(16) . 2_445 ?
Mn1 O4 Mo6 100.36(16) . 2_445 ?
C26 O4 Mo4 122.6(4) . 2_445 ?
C26 O4 Mo6 121.5(4) . 2_445 ?
C26 O4 Mn1 114.6(3) . . ?
Mo2 O5 Mo1 89.82(13) 2_556 2_556 ?
Mn2 O5 Mo1 101.40(14) . 2_556 ?
Mn2 O5 Mo2 101.12(15) . 2_556 ?
C66 O5 Mo1 122.8(3) . 2_556 ?
C66 O5 Mo2 118.7(3) . 2_556 ?
C66 O5 Mn2 117.8(3) . . ?
Mo1 O6 Mo2 123.09(19) . . ?
Mo4 O7 Mo5 122.8(2) 2_445 . ?
Mo1 O8 Mo3 91.74(13) . . ?
Mn2 O8 Mo1 100.34(14) . . ?
Mn2 O8 Mo3 100.52(15) . . ?
C48 O8 Mo1 122.3(3) . . ?
C48 O8 Mo3 122.7(3) . . ?
C48 O8 Mn2 114.4(3) . . ?
Mo5 O9 Mo4 90.01(13) 2_445 . ?
Mn1 O9 Mo4 101.41(16) . . ?
Mn1 O9 Mo5 101.43(15) . 2_445 ?
C25 O9 Mo4 121.5(3) . . ?
C25 O9 Mo5 120.4(4) . 2_445 ?
C25 O9 Mn1 117.1(3) . . ?
Mo5 O10 Mo6 122.7(2) . . ?
Mo4 O11 Mo6 121.56(19) . . ?
Mo2 O12 Mo3 122.75(19) 2_556 . ?
C59 N1 Cu 126.1(4) . . ?
C59 N1 C58 115.9(5) . . ?
C58 N1 Cu 118.0(4) . . ?
C31 N2 Cu 121.5(4) . . ?
C32 N2 Cu 120.9(4) . . ?
C32 N2 C31 116.6(5) . . ?
C57 C63 C8 106.5(4) . . ?
C57 C63 C48 105.8(4) . . ?
C66 C63 C57 108.6(4) . . ?
C66 C63 C8 111.9(5) . . ?
C66 C63 C48 111.1(5) . . ?
C8 C63 C48 112.6(5) . . ?
C53 C57 C63 120.4(5) . . ?
C54 C57 C63 123.3(5) . . ?
C54 C57 C53 116.1(5) . . ?
C27 C38 C25 110.4(5) . . ?
C27 C38 C41 111.0(5) . . ?
C27 C38 C26 112.5(5) . . ?
C41 C38 C25 105.7(5) . . ?
C26 C38 C25 111.9(5) . . ?
C26 C38 C41 105.0(4) . . ?
O2 C27 C38 113.9(5) . . ?
O2 C27 H27A 108.8 . . ?
O2 C27 H27B 108.8 . . ?
C38 C27 H27A 108.8 . . ?
C38 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C18 C17 P1 122.0(4) . . ?
C18 C17 C16 118.4(6) . . ?
C16 C17 P1 119.5(5) . . ?
N2 C31 H31 118.3 . . ?
N2 C31 C30 123.4(6) . . ?
C30 C31 H31 118.3 . . ?
O9 C25 C38 114.2(4) . . ?
O9 C25 H25A 108.7 . . ?
O9 C25 H25B 108.7 . . ?
C38 C25 H25A 108.7 . . ?
C38 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
O5 C66 C63 113.9(4) . . ?
O5 C66 H66A 108.8 . . ?
O5 C66 H66B 108.8 . . ?
C63 C66 H66A 108.8 . . ?
C63 C66 H66B 108.8 . . ?
H66A C66 H66B 107.7 . . ?
C57 C53 H53 120.2 . . ?
C57 C53 C59 119.6(6) . . ?
C59 C53 H53 120.2 . . ?
C17 C18 H18 120.1 . . ?
C13 C18 C17 119.7(6) . . ?
C13 C18 H18 120.1 . . ?
N1 C59 C53 124.6(6) . . ?
N1 C59 H59 117.7 . . ?
C53 C59 H59 117.7 . . ?
C31 C30 H30 119.7 . . ?
C31 C30 C41 120.6(6) . . ?
C41 C30 H30 119.7 . . ?
C24 C19 P1 122.0(5) . . ?
C20 C19 P1 119.4(5) . . ?
C20 C19 C24 118.6(7) . . ?
N2 C32 H32 118.2 . . ?
N2 C32 C29 123.5(6) . . ?
C29 C32 H32 118.2 . . ?
C30 C41 C38 121.6(5) . . ?
C30 C41 C29 116.9(5) . . ?
C29 C41 C38 121.5(6) . . ?
O1 C8 C63 113.9(5) . . ?
O1 C8 H8A 108.8 . . ?
O1 C8 H8B 108.8 . . ?
C63 C8 H8A 108.8 . . ?
C63 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
O4 C26 C38 115.1(5) . . ?
O4 C26 H26A 108.5 . . ?
O4 C26 H26B 108.5 . . ?
C38 C26 H26A 108.5 . . ?
C38 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C44 C36 P2 117.1(6) . . ?
C64 C36 P2 122.6(5) . . ?
C64 C36 C44 120.1(6) . . ?
P1 C6 H6A 108.3 . . ?
P1 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C5 C6 P1 115.8(4) . . ?
C5 C6 H6A 108.3 . . ?
C5 C6 H6B 108.3 . . ?
C18 C13 H13 119.5 . . ?
C18 C13 C14 121.0(7) . . ?
C14 C13 H13 119.5 . . ?
C32 C29 C41 118.9(6) . . ?
C32 C29 H29 120.5 . . ?
C41 C29 H29 120.5 . . ?
C36 C44 H44 122.3 . . ?
C67 C44 C36 115.4(7) . . ?
C67 C44 H44 122.3 . . ?
C52 C46 H46 121.1 . . ?
C52 C46 C47 117.7(8) . . ?
C47 C46 H46 121.1 . . ?
O8 C48 C63 114.6(4) . . ?
O8 C48 H48A 108.6 . . ?
O8 C48 H48B 108.6 . . ?
C63 C48 H48A 108.6 . . ?
C63 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
C67 C50 H50 119.4 . . ?
C43 C50 H50 119.4 . . ?
C43 C50 C67 121.2(7) . . ?
C46 C52 P2 119.8(5) . . ?
C46 C52 C34 123.0(7) . . ?
C34 C52 P2 116.8(6) . . ?
C57 C54 H54 120.0 . . ?
C57 C54 C58 120.1(6) . . ?
C58 C54 H54 120.0 . . ?
C45 C56 P2 122.6(6) . . ?
C45 C56 C49 119.7(8) . . ?
C49 C56 P2 117.5(6) . . ?
N1 C58 C54 123.5(6) . . ?
N1 C58 H58 118.2 . . ?
C54 C58 H58 118.2 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0(6) . . ?
C14 C15 H15 120.0 . . ?
C34 C62 H62 118.3 . . ?
C51 C62 H62 118.3 . . ?
C51 C62 C34 123.5(8) . . ?
C36 C64 H64 119.6 . . ?
C36 C64 C43 120.7(7) . . ?
C43 C64 H64 119.6 . . ?
C17 C16 H16 119.6 . . ?
C15 C16 C17 120.9(6) . . ?
C15 C16 H16 119.6 . . ?
C44 C67 H67 118.8 . . ?
C50 C67 C44 122.4(7) . . ?
C50 C67 H67 118.8 . . ?
C50 C43 C64 119.9(8) . . ?
C50 C43 H43 120.0 . . ?
C64 C43 H43 120.0 . . ?
C37 C35 H35 121.8 . . ?
C37 C35 C49 116.5(9) . . ?
C49 C35 H35 121.8 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(7) . . ?
C15 C14 H14 120.1 . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.1(7) . . ?
C52 C34 H34 122.3 . . ?
C62 C34 C52 115.4(8) . . ?
C62 C34 H34 122.3 . . ?
P2 C39 H39A 110.9 . . ?
P2 C39 H39B 110.9 . . ?
H39A C39 H39B 108.9 . . ?
C61 C39 P2 104.41(7) . . ?
C61 C39 H39A 110.9 . . ?
C61 C39 H39B 110.9 . . ?
C35 C37 H37 119.3 . . ?
C40 C37 C35 121.4(9) . . ?
C40 C37 H37 119.3 . . ?
C19 C24 H24 120.4 . . ?
C23 C24 C19 119.1(6) . . ?
C23 C24 H24 120.4 . . ?
C23 C22 H22 119.7 . . ?
C23 C22 C21 120.6(8) . . ?
C21 C22 H22 119.7 . . ?
C9 C10 P1 121.5(6) . . ?
C11 C10 P1 117.9(7) . . ?
C11 C10 C9 120.3(8) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(7) . . ?
C21 C20 H20 119.7 . . ?
C56 C45 H45 120.4 . . ?
C40 C45 C56 119.2(10) . . ?
C40 C45 H45 120.4 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C6 C5 C4 110.2(6) . . ?
H5A C5 H5B 108.1 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C46 C47 H47 119.4 . . ?
C51 C47 C46 121.3(9) . . ?
C51 C47 H47 119.4 . . ?
C22 C21 C20 119.9(8) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C56 C49 H49 119.5 . . ?
C35 C49 C56 121.1(10) . . ?
C35 C49 H49 119.5 . . ?
C62 C51 C47 119.1(8) . . ?
C62 C51 H51 120.5 . . ?
C47 C51 H51 120.5 . . ?
C10 C9 H9 119.1 . . ?
C28 C9 C10 121.8(10) . . ?
C28 C9 H9 119.1 . . ?
C37 C40 C45 122.0(11) . . ?
C37 C40 H40 119.0 . . ?
C45 C40 H40 119.0 . . ?
H02A C02L H02B 109.5 . . ?
H02A C02L H02C 109.5 . . ?
H02B C02L H02C 109.5 . . ?
C42 C02L H02A 109.5 . . ?
C42 C02L H02B 109.5 . . ?
C42 C02L H02C 109.5 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.8(11) . . ?
C12 C11 H11 120.6 . . ?
C9 C28 H28 121.8 . . ?
C7 C28 C9 116.3(11) . . ?
C7 C28 H28 121.8 . . ?
C11 C12 H12 121.5 . . ?
C7 C12 C11 117.0(11) . . ?
C7 C12 H12 121.5 . . ?
C28 C7 C12 125.6(10) . . ?
C28 C7 H7 117.2 . . ?
C12 C7 H7 117.2 . . ?
C5 C4 H4A 105.7 . . ?
C5 C4 H4B 105.7 . . ?
H4A C4 H4B 106.2 . . ?
C3 C4 C5 126.3(8) . . ?
C3 C4 H4A 105.7 . . ?
C3 C4 H4B 105.7 . . ?
N60 C42 C02L 174(2) . . ?
C4 C3 H3A 104.3 . . ?
C4 C3 H3B 104.3 . . ?
C4 C3 C2 131.8(4) . . ?
H3A C3 H3B 105.6 . . ?
C2 C3 H3A 104.3 . . ?
C2 C3 H3B 104.3 . . ?
C39 C61 H61A 111.8 . . ?
C39 C61 H61B 111.8 . . ?
H61A C61 H61B 109.5 . . ?
C65 C61 C39 99.8(5) . . ?
C65 C61 H61A 111.8 . . ?
C65 C61 H61B 111.8 . . ?
C3 C2 H2A 103.6 . . ?
C3 C2 H2B 103.6 . . ?
H2A C2 H2B 105.3 . . ?
C1 C2 C3 134.342(4) . . ?
C1 C2 H2A 103.6 . . ?
C1 C2 H2B 103.6 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C61 C65 H65A 109.7 . . ?
C61 C65 H65B 109.7 . . ?
H65A C65 H65B 108.2 . . ?
C55 C65 C61 109.8(11) . . ?
C55 C65 H65A 109.7 . . ?
C55 C65 H65B 109.7 . . ?
C65 C55 H55A 108.8 . . ?
C65 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
C33 C55 C65 113.6(14) . . ?
C33 C55 H55A 108.8 . . ?
C33 C55 H55B 108.8 . . ?
C55 C33 H33A 108.9 . . ?
C55 C33 H33B 108.9 . . ?
C55 C33 C68 113.3(18) . . ?
H33A C33 H33B 107.7 . . ?
C68 C33 H33A 108.9 . . ?
C68 C33 H33B 108.9 . . ?
C33 C68 H68A 109.5 . . ?
C33 C68 H68B 109.5 . . ?
C33 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
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
I1 Cu 2.5950(9) . ?
I1 Cu 2.6635(9) 2_446 ?
Mo1 O3 1.929(4) . ?
Mo1 O5 2.412(4) 2_556 ?
Mo1 O6 1.915(4) . ?
Mo1 O8 2.320(4) . ?
Mo1 O13 1.708(4) . ?
Mo1 O22 1.698(4) . ?
Mo2 O1 2.345(4) . ?
Mo2 O5 2.380(4) 2_556 ?
Mo2 O6 1.933(4) . ?
Mo2 O12 1.907(4) 2_556 ?
Mo2 O15 1.695(4) . ?
Mo2 O21 1.723(5) . ?
Mo3 O1 2.400(4) 2_556 ?
Mo3 O3 1.911(4) . ?
Mo3 O8 2.341(4) . ?
Mo3 O12 1.919(4) . ?
Mo3 O18 1.707(4) . ?
Mo3 O23 1.707(5) . ?
Mo4 O4 2.303(4) 2_445 ?
Mo4 O7 1.910(5) 2_445 ?
Mo4 O9 2.407(4) . ?
Mo4 O11 1.915(5) . ?
Mo4 O14 1.712(5) . ?
Mo4 O24 1.694(5) . ?
Mo5 O2 2.360(4) . ?
Mo5 O7 1.937(5) . ?
Mo5 O9 2.368(4) 2_445 ?
Mo5 O10 1.913(4) . ?
Mo5 O17 1.701(5) . ?
Mo5 O20 1.693(5) . ?
Mo6 O2 2.425(4) . ?
Mo6 O4 2.352(4) 2_445 ?
Mo6 O10 1.923(4) . ?
Mo6 O11 1.915(5) . ?
Mo6 O16 1.714(4) . ?
Mo6 O19 1.698(5) . ?
Cu N1 2.061(4) . ?
Cu N2 2.057(4) . ?
Mn1 O2 1.952(4) . ?
Mn1 O2 1.952(4) 2_445 ?
Mn1 O4 2.046(4) . ?
Mn1 O4 2.046(4) 2_445 ?
Mn1 O9 1.927(4) 2_445 ?
Mn1 O9 1.927(4) . ?
Mn2 O1 1.971(4) 2_556 ?
Mn2 O1 1.971(4) . ?
Mn2 O5 1.919(4) 2_556 ?
Mn2 O5 1.920(4) . ?
Mn2 O8 2.058(4) 2_556 ?
Mn2 O8 2.058(4) . ?
P1 C17 1.798(6) . ?
P1 C19 1.787(7) . ?
P1 C6 1.802(7) . ?
P1 C10 1.790(7) . ?
P2 C36 1.784(7) . ?
P2 C52 1.809(7) . ?
P2 C56 1.810(8) . ?
P2 C39 1.8233(19) . ?
O1 C8 1.444(6) . ?
O2 C27 1.435(6) . ?
O4 C26 1.430(6) . ?
O5 C66 1.437(6) . ?
O8 C48 1.437(6) . ?
O9 C25 1.440(6) . ?
N1 C59 1.300(8) . ?
N1 C58 1.346(8) . ?
N2 C31 1.349(8) . ?
N2 C32 1.332(9) . ?
C63 C57 1.539(6) . ?
C63 C66 1.532(8) . ?
C63 C8 1.547(8) . ?
C63 C48 1.548(8) . ?
C57 C53 1.388(9) . ?
C57 C54 1.372(8) . ?
C38 C27 1.522(9) . ?
C38 C25 1.561(8) . ?
C38 C41 1.543(7) . ?
C38 C26 1.534(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C17 C18 1.404(9) . ?
C17 C16 1.416(8) . ?
C31 H31 0.9500 . ?
C31 C30 1.365(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C53 H53 0.9500 . ?
C53 C59 1.387(8) . ?
C18 H18 0.9500 . ?
C18 C13 1.350(10) . ?
C59 H59 0.9500 . ?
C30 H30 0.9500 . ?
C30 C41 1.373(9) . ?
C19 C24 1.416(9) . ?
C19 C20 1.384(10) . ?
C32 H32 0.9500 . ?
C32 C29 1.388(8) . ?
C41 C29 1.407(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C36 C44 1.451(9) . ?
C36 C64 1.367(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.528(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(10) . ?
C29 H29 0.9500 . ?
C44 H44 0.9500 . ?
C44 C67 1.413(10) . ?
C46 H46 0.9500 . ?
C46 C52 1.358(11) . ?
C46 C47 1.395(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C50 H50 0.9500 . ?
C50 C67 1.356(11) . ?
C50 C43 1.345(11) . ?
C52 C34 1.408(10) . ?
C54 H54 0.9500 . ?
C54 C58 1.384(8) . ?
C56 C45 1.359(12) . ?
C56 C49 1.387(12) . ?
C58 H58 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.348(10) . ?
C15 C14 1.380(10) . ?
C62 H62 0.9500 . ?
C62 C34 1.396(11) . ?
C62 C51 1.336(13) . ?
C64 H64 0.9500 . ?
C64 C43 1.399(10) . ?
C16 H16 0.9500 . ?
C67 H67 0.9500 . ?
C43 H43 0.9500 . ?
C35 H35 0.9500 . ?
C35 C37 1.384(15) . ?
C35 C49 1.383(13) . ?
C14 H14 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.376(10) . ?
C23 C22 1.356(11) . ?
C34 H34 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C61 1.58946(14) . ?
C37 H37 0.9500 . ?
C37 C40 1.337(15) . ?
C24 H24 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.371(12) . ?
C10 C9 1.421(11) . ?
C10 C11 1.380(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(12) . ?
C45 H45 0.9500 . ?
C45 C40 1.345(13) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.528(8) . ?
C47 H47 0.9500 . ?
C47 C51 1.377(13) . ?
C21 H21 0.9500 . ?
C49 H49 0.9500 . ?
C51 H51 0.9500 . ?
C9 H9 0.9500 . ?
C9 C28 1.383(11) . ?
C40 H40 0.9500 . ?
C02L H02A 0.9800 . ?
C02L H02B 0.9800 . ?
C02L H02C 0.9800 . ?
C02L C42 1.43(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.428(14) . ?
C28 H28 0.9500 . ?
C28 C7 1.350(15) . ?
C12 H12 0.9500 . ?
C12 C7 1.407(16) . ?
C7 H7 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.485(7) . ?
C42 N60 1.15(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.58643(19) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C65 1.555(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.48289(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C55 1.527(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C33 1.508(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C68 1.527(10) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O5 C66 C63 -122.7(4) 2_556 . . . ?
Mo1 O8 C48 C63 122.9(4) . . . . ?
Mo2 O1 C8 C63 -122.3(4) . . . . ?
Mo2 O5 C66 C63 127.0(4) 2_556 . . . ?
Mo3 O1 C8 C63 125.3(4) 2_556 . . . ?
Mo3 O8 C48 C63 -120.5(4) . . . . ?
Mo4 O4 C26 C38 120.8(5) 2_445 . . . ?
Mo4 O9 C25 C38 -126.4(4) . . . . ?
Mo5 O2 C27 C38 -125.3(5) . . . . ?
Mo5 O9 C25 C38 122.6(5) 2_445 . . . ?
Mo6 O2 C27 C38 123.6(4) . . . . ?
Mo6 O4 C26 C38 -123.4(5) 2_445 . . . ?
Cu N1 C59 C53 -179.7(5) . . . . ?
Cu N1 C58 C54 179.2(6) . . . . ?
Cu N2 C31 C30 166.7(5) . . . . ?
Cu N2 C32 C29 -166.6(5) . . . . ?
Mn1 O2 C27 C38 -2.3(6) . . . . ?
Mn1 O4 C26 C38 -2.5(7) . . . . ?
Mn1 O9 C25 C38 -1.3(7) . . . . ?
Mn2 O1 C8 C63 0.2(6) . . . . ?
Mn2 O5 C66 C63 4.5(6) . . . . ?
Mn2 O8 C48 C63 1.5(6) . . . . ?
P1 C17 C18 C13 180.0(6) . . . . ?
P1 C17 C16 C15 178.7(6) . . . . ?
P1 C19 C24 C23 -179.1(5) . . . . ?
P1 C19 C20 C21 -179.3(7) . . . . ?
P1 C6 C5 C4 174.3(6) . . . . ?
P1 C10 C9 C28 176.3(7) . . . . ?
P1 C10 C11 C12 -176.0(7) . . . . ?
P2 C36 C44 C67 179.0(6) . . . . ?
P2 C36 C64 C43 178.3(6) . . . . ?
P2 C52 C34 C62 -172.5(6) . . . . ?
P2 C56 C45 C40 175.9(6) . . . . ?
P2 C56 C49 C35 -173.6(6) . . . . ?
P2 C39 C61 C65 176.5(8) . . . . ?
N2 C31 C30 C41 0.6(9) . . . . ?
N2 C32 C29 C41 -0.9(10) . . . . ?
C63 C57 C53 C59 -178.7(6) . . . . ?
C63 C57 C54 C58 178.3(7) . . . . ?
C57 C63 C66 O5 176.8(5) . . . . ?
C57 C63 C8 O1 179.8(5) . . . . ?
C57 C63 C48 O8 179.6(5) . . . . ?
C57 C53 C59 N1 0.8(11) . . . . ?
C57 C54 C58 N1 -0.3(12) . . . . ?
C38 C41 C29 C32 -179.2(6) . . . . ?
C27 C38 C25 O9 63.5(6) . . . . ?
C27 C38 C41 C30 171.7(5) . . . . ?
C27 C38 C41 C29 -9.8(8) . . . . ?
C27 C38 C26 O4 -61.4(7) . . . . ?
C17 P1 C19 C24 111.9(6) . . . . ?
C17 P1 C19 C20 -65.3(7) . . . . ?
C17 P1 C6 C5 59.0(6) . . . . ?
C17 P1 C10 C9 135.5(6) . . . . ?
C17 P1 C10 C11 -50.9(7) . . . . ?
C17 C18 C13 C14 -0.2(11) . . . . ?
C31 N2 C32 C29 2.3(9) . . . . ?
C31 C30 C41 C38 179.4(5) . . . . ?
C31 C30 C41 C29 0.8(9) . . . . ?
C25 C38 C27 O2 -60.5(6) . . . . ?
C25 C38 C41 C30 52.0(7) . . . . ?
C25 C38 C41 C29 -129.5(6) . . . . ?
C25 C38 C26 O4 63.5(7) . . . . ?
C66 C63 C57 C53 -177.3(6) . . . . ?
C66 C63 C57 C54 7.6(9) . . . . ?
C66 C63 C8 O1 -61.6(6) . . . . ?
C66 C63 C48 O8 61.9(6) . . . . ?
C53 C57 C54 C58 3.0(11) . . . . ?
C18 C17 C16 C15 -3.5(11) . . . . ?
C18 C13 C14 C15 -0.7(13) . . . . ?
C59 N1 C58 C54 -2.3(11) . . . . ?
C30 C41 C29 C32 -0.7(9) . . . . ?
C19 P1 C17 C18 -89.6(6) . . . . ?
C19 P1 C17 C16 88.0(6) . . . . ?
C19 P1 C6 C5 -180.0(5) . . . . ?
C19 P1 C10 C9 15.1(7) . . . . ?
C19 P1 C10 C11 -171.2(6) . . . . ?
C19 C20 C21 C22 -1.9(14) . . . . ?
C32 N2 C31 C30 -2.1(9) . . . . ?
C41 C38 C27 O2 -177.4(5) . . . . ?
C41 C38 C25 O9 -176.4(5) . . . . ?
C41 C38 C26 O4 177.7(5) . . . . ?
C8 C63 C57 C53 -56.6(7) . . . . ?
C8 C63 C57 C54 128.4(7) . . . . ?
C8 C63 C66 O5 59.5(6) . . . . ?
C8 C63 C48 O8 -64.5(6) . . . . ?
C26 C38 C27 O2 65.2(6) . . . . ?
C26 C38 C25 O9 -62.6(7) . . . . ?
C26 C38 C41 C30 -66.5(7) . . . . ?
C26 C38 C41 C29 112.0(6) . . . . ?
C36 P2 C52 C46 34.1(8) . . . . ?
C36 P2 C52 C34 -152.4(6) . . . . ?
C36 P2 C56 C45 -106.2(7) . . . . ?
C36 P2 C56 C49 68.3(6) . . . . ?
C36 P2 C39 C61 -54.2(3) . . . . ?
C36 C44 C67 C50 5.5(11) . . . . ?
C36 C64 C43 C50 -0.4(12) . . . . ?
C6 P1 C17 C18 29.9(6) . . . . ?
C6 P1 C17 C16 -152.4(6) . . . . ?
C6 P1 C19 C24 -8.2(6) . . . . ?
C6 P1 C19 C20 174.6(6) . . . . ?
C6 P1 C10 C9 -103.6(7) . . . . ?
C6 P1 C10 C11 70.0(7) . . . . ?
C6 C5 C4 C3 58.4(12) . . . . ?
C44 C36 C64 C43 4.4(11) . . . . ?
C46 C52 C34 C62 0.7(11) . . . . ?
C46 C47 C51 C62 -1.3(15) . . . . ?
C48 C63 C57 C53 63.4(7) . . . . ?
C48 C63 C57 C54 -111.7(7) . . . . ?
C48 C63 C66 O5 -67.3(6) . . . . ?
C48 C63 C8 O1 64.3(6) . . . . ?
C52 P2 C36 C44 -154.2(6) . . . . ?
C52 P2 C36 C64 31.7(7) . . . . ?
C52 P2 C56 C45 133.5(6) . . . . ?
C52 P2 C56 C49 -52.0(6) . . . . ?
C52 P2 C39 C61 67.7(3) . . . . ?
C52 C46 C47 C51 -0.2(14) . . . . ?
C54 C57 C53 C59 -3.3(10) . . . . ?
C56 P2 C36 C44 86.1(6) . . . . ?
C56 P2 C36 C64 -88.0(7) . . . . ?
C56 P2 C52 C46 152.6(7) . . . . ?
C56 P2 C52 C34 -33.9(7) . . . . ?
C56 P2 C39 C61 -172.5(2) . . . . ?
C56 C45 C40 C37 -1.3(13) . . . . ?
C58 N1 C59 C53 2.0(10) . . . . ?
C64 C36 C44 C67 -6.7(11) . . . . ?
C16 C17 C18 C13 2.3(10) . . . . ?
C16 C15 C14 C13 -0.5(13) . . . . ?
C67 C50 C43 C64 -0.9(13) . . . . ?
C43 C50 C67 C44 -1.9(13) . . . . ?
C35 C37 C40 C45 -1.6(14) . . . . ?
C14 C15 C16 C17 2.6(12) . . . . ?
C23 C22 C21 C20 -1.3(15) . . . . ?
C34 C62 C51 C47 2.6(14) . . . . ?
C39 P2 C36 C44 -33.1(6) . . . . ?
C39 P2 C36 C64 152.8(6) . . . . ?
C39 P2 C52 C46 -87.9(7) . . . . ?
C39 P2 C52 C34 85.5(6) . . . . ?
C39 P2 C56 C45 14.0(7) . . . . ?
C39 P2 C56 C49 -171.5(5) . . . . ?
C39 C61 C65 C55 178.4(14) . . . . ?
C37 C35 C49 C56 -3.8(12) . . . . ?
C24 C19 C20 C21 3.4(12) . . . . ?
C24 C23 C22 C21 2.9(13) . . . . ?
C22 C23 C24 C19 -1.2(11) . . . . ?
C10 P1 C17 C18 152.0(6) . . . . ?
C10 P1 C17 C16 -30.3(7) . . . . ?
C10 P1 C19 C24 -128.9(6) . . . . ?
C10 P1 C19 C20 54.0(7) . . . . ?
C10 P1 C6 C5 -61.7(6) . . . . ?
C10 C9 C28 C7 -3.1(13) . . . . ?
C10 C11 C12 C7 2.2(14) . . . . ?
C20 C19 C24 C23 -1.9(10) . . . . ?
C45 C56 C49 C35 1.1(11) . . . . ?
C5 C4 C3 C2 175.2(6) . . . . ?
C47 C46 C52 P2 173.5(7) . . . . ?
C47 C46 C52 C34 0.4(13) . . . . ?
C49 C56 C45 C40 1.6(11) . . . . ?
C49 C35 C37 C40 4.1(13) . . . . ?
C51 C62 C34 C52 -2.3(12) . . . . ?
C9 C10 C11 C12 -2.3(12) . . . . ?
C9 C28 C7 C12 3.2(16) . . . . ?
C11 C10 C9 C28 2.8(12) . . . . ?
C11 C12 C7 C28 -2.8(17) . . . . ?
C4 C3 C2 C1 179.4(6) . . . . ?
C61 C65 C55 C33 -178.4(17) . . . . ?
C65 C55 C33 C68 68(3) . . . . ?
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 -0.689 -0.450 -0.085 2537.7 583.3 '28 CH3CN'
