#------------------------------------------------------------------------------
#$Date: 2023-05-06 04:33:40 +0300 (Sat, 06 May 2023) $
#$Revision: 283547 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/90/1569073.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_1569073
loop_
_publ_author_name
'Kaluarachchige Don, Umesh I.'
'Almaat, Ahmad S.'
'Ward, Cassandra L.'
'Groysman, Stanislav'
_publ_section_title
;
 Studies Relevant to the Functional Model of Mo-Cu CODH: In Situ Reactions
 of Cu(I)-L Complexes with Mo(VI) and Synthesis of Stable Structurally
 Characterized Heterotetranuclear
 MoVI₂CuI₂ Complex.
;
_journal_issue                   8
_journal_name_full               'Molecules (Basel, Switzerland)'
_journal_page_first              3644
_journal_paper_doi               10.3390/molecules28083644
_journal_volume                  28
_journal_year                    2023
_chemical_formula_moiety
'C84 H88 Cu2 Mo2 N8 O11, C18 H16 O Si, 6(C2 H3 N)'
_chemical_formula_sum            'C114 H122 Cu2 Mo2 N14 O12 Si'
_chemical_formula_weight         2227.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2023-03-13
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.253(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.546(5)
_cell_length_b                   21.591(7)
_cell_length_c                   25.679(7)
_cell_measurement_reflns_used    22266
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      1.91
_cell_volume                     10754(5)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Photon III'
_diffrn_detector_type            'CPAD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.8 mm pinhole collimator'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1084
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            386980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.980
_diffrn_reflns_theta_min         1.911
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.9660
_exptl_absorpt_correction_T_min  0.9027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4624
_exptl_crystal_recrystallization_method 'acetonitrile ether benzene'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.809
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         25749
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0682
_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)+(0.0794P)²+46.7579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18373
_reflns_number_total             25749
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            sg982_final_CLW.cif
_cod_data_source_block           sg982_final
_cod_database_code               1569073
_shelx_shelxl_version_number     2019/2
_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   0.966
_shelx_estimated_absorpt_t_min   0.903
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
C61 \\sim C1B \\sim C2A \\sim C3B \\sim C4A \\sim C3A \\sim C4B \\sim C2B \\sim
C1A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 Sof(C1B)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=
 Sof(H3BC)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=1-FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=
 Sof(H3AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C19(H19A,H19B), C52(H52A,H52B), C53(H53A,H53B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C21(H21), C23(H23), C31(H31), C33(H33), C41(H41),
  C42(H42), C43(H43), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
 C55(H55), C56(H56), C57(H57), C58(H58), C60(H60), C62(H62), C73(H73), C75(H75),
  C79(H79), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84), C85(H85),
 C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93)
4.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C76(H76A,H76B,H76C),
 C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C1A(H1AA,H1AB,H1AC), C3A(H3AA,H3AB,
 H3AC), C4A(H4AA,H4AB,H4AC), C2B(H2BA,H2BB,H2BC), C3B(H3BA,H3BB,H3BC), C4B(H4BA,
 H4BB,H4BC), C99(H99A,H99B,H99C), C95(H95A,H95B,H95C), C97(H97A,H97B,H97C),
 C94(H94A,H94B,H94C), C96(H96A,H96B,H96C), C98(H98A,H98B,H98C)
4.d Idealised tetrahedral OH refined as rotating group:
 O12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
Mo1 Mo 0.59581(2) 0.41547(2) 0.26538(2) 0.03279(11) Uani 1 1 d . . . . .
Mo2 Mo 0.43563(2) 0.40734(2) 0.24353(2) 0.03444(11) Uani 1 1 d . . . . .
Cu1 Cu 0.40070(3) 0.60791(3) 0.02720(2) 0.02880(13) Uani 1 1 d . . . . .
Cu2 Cu 0.60213(3) 0.61333(3) 0.47725(2) 0.02604(12) Uani 1 1 d . . . . .
O1 O 0.64794(18) 0.39925(17) 0.33114(14) 0.0406(8) Uani 1 1 d . . . . .
O2 O 0.6359(2) 0.38322(18) 0.22339(14) 0.0461(9) Uani 1 1 d . . . . .
O3 O 0.40008(19) 0.36628(18) 0.28363(14) 0.0459(9) Uani 1 1 d . . . . .
O4 O 0.38576(19) 0.39104(17) 0.17665(14) 0.0424(8) Uani 1 1 d . . . . .
O5 O 0.51860(19) 0.36088(16) 0.25406(13) 0.0388(8) Uani 1 1 d . . . . .
O6 O 0.62604(16) 0.50335(16) 0.26847(12) 0.0327(7) Uani 1 1 d . . . . .
O7 O 0.51138(15) 0.46087(14) 0.20215(12) 0.0297(7) Uani 1 1 d . . . . .
O8 O 0.51459(15) 0.45696(15) 0.30828(12) 0.0295(7) Uani 1 1 d . . . . .
O9 O 0.39623(16) 0.49089(17) 0.24295(13) 0.0362(8) Uani 1 1 d . . . . .
O10 O 0.29572(15) 0.53795(15) -0.02896(12) 0.0294(7) Uani 1 1 d . . . . .
O11 O 0.70631(14) 0.54915(14) 0.54249(12) 0.0267(6) Uani 1 1 d . . . . .
N1 N 0.36884(18) 0.55841(18) 0.08011(14) 0.0283(8) Uani 1 1 d . . . . .
N2 N 0.64485(16) 0.56215(16) 0.43111(14) 0.0233(7) Uani 1 1 d . . . . .
N3 N 0.3677(2) 0.6972(2) 0.01327(16) 0.0355(9) Uani 1 1 d . . . . .
N4 N 0.48560(18) 0.58703(18) 0.00640(15) 0.0280(8) Uani 1 1 d . . . . .
N5 N 0.36043(18) 0.61901(18) -0.07447(15) 0.0298(8) Uani 1 1 d . . . . .
N6 N 0.51447(17) 0.58514(17) 0.49186(15) 0.0269(7) Uani 1 1 d . . . . .
N7 N 0.62921(18) 0.70547(18) 0.48717(16) 0.0304(8) Uani 1 1 d . . . . .
N8 N 0.62911(18) 0.63090(17) 0.57569(14) 0.0275(7) Uani 1 1 d . . . . .
C1 C 0.5859(2) 0.5444(2) 0.23107(17) 0.0302(9) Uani 1 1 d . . . . .
C2 C 0.6036(2) 0.6048(2) 0.22797(19) 0.0364(10) Uani 1 1 d . . . . .
H2 H 0.646078 0.620326 0.252205 0.044 Uiso 1 1 calc R U . . .
C3 C 0.5587(3) 0.6439(2) 0.18875(19) 0.0359(10) Uani 1 1 d . . . . .
H3 H 0.571196 0.685801 0.185786 0.043 Uiso 1 1 calc R U . . .
C4 C 0.4963(2) 0.6217(2) 0.15440(18) 0.0338(10) Uani 1 1 d . . . . .
H4 H 0.465846 0.648697 0.128380 0.041 Uiso 1 1 calc R U . . .
C5 C 0.4771(2) 0.5598(2) 0.15734(17) 0.0292(9) Uani 1 1 d . . . . .
C6 C 0.5227(2) 0.5208(2) 0.19598(17) 0.0299(9) Uani 1 1 d . . . . .
C7 C 0.4092(2) 0.5357(2) 0.12617(17) 0.0292(9) Uani 1 1 d . . . . .
H7 H 0.393213 0.500657 0.140751 0.035 Uiso 1 1 calc R U . . .
C8 C 0.3511(3) 0.7315(3) 0.0505(2) 0.0408(11) Uani 1 1 d . . . . .
H8 H 0.356143 0.713594 0.085412 0.049 Uiso 1 1 calc R U . . .
C9 C 0.3270(3) 0.7915(3) 0.0407(2) 0.0483(14) Uani 1 1 d . . . . .
H9 H 0.316411 0.814547 0.068373 0.058 Uiso 1 1 calc R U . . .
C10 C 0.3186(3) 0.8171(3) -0.0103(3) 0.0503(14) Uani 1 1 d . . . . .
H10 H 0.302131 0.858289 -0.018263 0.060 Uiso 1 1 calc R U . . .
C11 C 0.3345(3) 0.7821(2) -0.0500(2) 0.0417(12) Uani 1 1 d . . . . .
H11 H 0.328537 0.798855 -0.085491 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3589(2) 0.7228(2) -0.0369(2) 0.0350(10) Uani 1 1 d . . . . .
C13 C 0.3815(2) 0.6835(2) -0.07628(19) 0.0323(10) Uani 1 1 d . . . . .
H13A H 0.360899 0.699771 -0.114225 0.039 Uiso 1 1 calc R U . . .
H13B H 0.432318 0.685601 -0.066363 0.039 Uiso 1 1 calc R U . . .
C14 C 0.5501(2) 0.5913(2) 0.04248(18) 0.0326(10) Uani 1 1 d . . . . .
H14 H 0.555933 0.595074 0.080621 0.039 Uiso 1 1 calc R U . . .
C15 C 0.6081(2) 0.5904(2) 0.0266(2) 0.0378(11) Uani 1 1 d . . . . .
H15 H 0.652722 0.594672 0.053228 0.045 Uiso 1 1 calc R U . . .
C16 C 0.6003(2) 0.5832(2) -0.0285(2) 0.0378(11) Uani 1 1 d . . . . .
H16 H 0.639497 0.582060 -0.040360 0.045 Uiso 1 1 calc R U . . .
C17 C 0.5350(2) 0.5777(2) -0.06603(19) 0.0325(10) Uani 1 1 d . . . . .
H17 H 0.528444 0.572708 -0.104183 0.039 Uiso 1 1 calc R U . . .
C18 C 0.4783(2) 0.5795(2) -0.04739(17) 0.0283(9) Uani 1 1 d . . . . .
C19 C 0.4053(2) 0.5737(2) -0.08751(18) 0.0297(9) Uani 1 1 d . . . . .
H19A H 0.405375 0.580402 -0.125628 0.036 Uiso 1 1 calc R U . . .
H19B H 0.387721 0.531395 -0.085319 0.036 Uiso 1 1 calc R U . . .
C20 C 0.2882(2) 0.6077(2) -0.10210(18) 0.0298(9) Uani 1 1 d . . . . .
C21 C 0.2490(2) 0.6367(2) -0.15051(18) 0.0332(10) Uani 1 1 d . . . . .
H21 H 0.271091 0.664387 -0.168046 0.040 Uiso 1 1 calc R U . . .
C22 C 0.1788(2) 0.6266(3) -0.17422(19) 0.0372(11) Uani 1 1 d . . . . .
C23 C 0.1483(2) 0.5851(3) -0.14832(19) 0.0381(11) Uani 1 1 d . . . . .
H23 H 0.100136 0.577881 -0.163912 0.046 Uiso 1 1 calc R U . . .
C24 C 0.1852(2) 0.5531(2) -0.10016(19) 0.0340(10) Uani 1 1 d . . . . .
C25 C 0.2556(2) 0.5663(2) -0.07790(17) 0.0301(9) Uani 1 1 d . . . . .
C26 C 0.0752(3) 0.5138(4) -0.0863(2) 0.0558(17) Uani 1 1 d . . . . .
H26A H 0.065215 0.555212 -0.075332 0.084 Uiso 1 1 calc R U . . .
H26B H 0.057652 0.482502 -0.066665 0.084 Uiso 1 1 calc R U . . .
H26C H 0.052925 0.508601 -0.126133 0.084 Uiso 1 1 calc R U . . .
C27 C 0.1687(3) 0.4406(3) -0.0888(2) 0.0513(14) Uani 1 1 d . . . . .
H27A H 0.148425 0.436364 -0.128878 0.077 Uiso 1 1 calc R U . . .
H27B H 0.148154 0.409884 -0.070742 0.077 Uiso 1 1 calc R U . . .
H27C H 0.218558 0.433914 -0.077614 0.077 Uiso 1 1 calc R U . . .
C28 C 0.1915(2) 0.5133(2) -0.0092(2) 0.0338(10) Uani 1 1 d . . . . .
C29 C 0.2617(2) 0.5285(2) 0.00861(18) 0.0286(9) Uani 1 1 d . . . . .
C30 C 0.2991(2) 0.5371(2) 0.06413(18) 0.0298(9) Uani 1 1 d . . . . .
C31 C 0.2651(2) 0.5293(2) 0.1027(2) 0.0364(10) Uani 1 1 d . . . . .
H31 H 0.290017 0.534857 0.140809 0.044 Uiso 1 1 calc R U . . .
C32 C 0.1949(3) 0.5135(3) 0.0864(2) 0.0410(11) Uani 1 1 d . . . . .
C33 C 0.1595(3) 0.5064(3) 0.0306(2) 0.0407(11) Uani 1 1 d . . . . .
H33 H 0.111788 0.496484 0.019119 0.049 Uiso 1 1 calc R U . . .
C34 C 0.1032(4) 0.5638(4) 0.1184(3) 0.073(2) Uani 1 1 d . . . . .
H34A H 0.128546 0.602361 0.131172 0.109 Uiso 1 1 calc R U . . .
H34B H 0.071283 0.556431 0.138904 0.109 Uiso 1 1 calc R U . . .
H34C H 0.077067 0.567153 0.078919 0.109 Uiso 1 1 calc R U . . .
C35 C 0.2019(4) 0.5096(5) 0.1858(3) 0.095(3) Uani 1 1 d . . . . .
H35A H 0.233901 0.474476 0.192625 0.142 Uiso 1 1 calc R U . . .
H35B H 0.174493 0.506889 0.210528 0.142 Uiso 1 1 calc R U . . .
H35C H 0.228082 0.548389 0.192607 0.142 Uiso 1 1 calc R U . . .
C36 C 0.1103(3) 0.4512(4) 0.1165(3) 0.0604(17) Uani 1 1 d . . . . .
H36A H 0.075353 0.454994 0.079914 0.091 Uiso 1 1 calc R U . . .
H36B H 0.087635 0.447502 0.144458 0.091 Uiso 1 1 calc R U . . .
H36C H 0.138490 0.414298 0.117515 0.091 Uiso 1 1 calc R U . . .
C37 C 0.0987(3) 0.7146(3) -0.2080(2) 0.0587(16) Uani 1 1 d . . . . .
H37A H 0.071558 0.698338 -0.185986 0.088 Uiso 1 1 calc R U . . .
H37B H 0.068122 0.736068 -0.240471 0.088 Uiso 1 1 calc R U . . .
H37C H 0.133296 0.743719 -0.185608 0.088 Uiso 1 1 calc R U . . .
C38 C 0.0776(3) 0.6187(3) -0.2637(2) 0.0625(18) Uani 1 1 d . . . . .
H38A H 0.098707 0.582506 -0.274786 0.094 Uiso 1 1 calc R U . . .
H38B H 0.050453 0.641639 -0.296639 0.094 Uiso 1 1 calc R U . . .
H38C H 0.047347 0.604947 -0.243361 0.094 Uiso 1 1 calc R U . . .
C39 C 0.1777(3) 0.6851(5) -0.2594(3) 0.088(3) Uani 1 1 d . . . . .
H39A H 0.210532 0.715895 -0.237609 0.131 Uiso 1 1 calc R U . . .
H39B H 0.147703 0.704267 -0.293377 0.131 Uiso 1 1 calc R U . . .
H39C H 0.203037 0.650639 -0.268592 0.131 Uiso 1 1 calc R U . . .
C40 C 0.4327(2) 0.5348(2) 0.27840(16) 0.0298(9) Uani 1 1 d . . . . .
C41 C 0.4109(2) 0.5944(2) 0.27994(19) 0.0362(11) Uani 1 1 d . . . . .
H41 H 0.366581 0.606862 0.256521 0.043 Uiso 1 1 calc R U . . .
C42 C 0.4544(3) 0.6369(2) 0.31627(19) 0.0379(11) Uani 1 1 d . . . . .
H42 H 0.439492 0.678418 0.317122 0.046 Uiso 1 1 calc R U . . .
C43 C 0.5186(2) 0.6192(2) 0.35080(18) 0.0318(10) Uani 1 1 d . . . . .
H43 H 0.547563 0.648729 0.374908 0.038 Uiso 1 1 calc R U . . .
C44 C 0.5417(2) 0.5576(2) 0.35076(16) 0.0259(8) Uani 1 1 d . . . . .
C45 C 0.4988(2) 0.5159(2) 0.31335(16) 0.0258(8) Uani 1 1 d . . . . .
C46 C 0.6094(2) 0.5367(2) 0.38476(16) 0.0254(8) Uani 1 1 d . . . . .
H46 H 0.629012 0.502278 0.372281 0.030 Uiso 1 1 calc R U . . .
C47 C 0.4529(2) 0.5790(2) 0.4512(2) 0.0329(10) Uani 1 1 d . . . . .
H47 H 0.451864 0.579944 0.413964 0.039 Uiso 1 1 calc R U . . .
C48 C 0.3920(2) 0.5715(2) 0.4616(2) 0.0368(11) Uani 1 1 d . . . . .
H48 H 0.349783 0.567902 0.431900 0.044 Uiso 1 1 calc R U . . .
C49 C 0.3926(2) 0.5693(2) 0.5155(2) 0.0400(11) Uani 1 1 d . . . . .
H49 H 0.351049 0.564353 0.523765 0.048 Uiso 1 1 calc R U . . .
C50 C 0.4557(2) 0.5744(2) 0.5572(2) 0.0347(10) Uani 1 1 d . . . . .
H50 H 0.458036 0.573109 0.594793 0.042 Uiso 1 1 calc R U . . .
C51 C 0.5153(2) 0.5814(2) 0.54379(18) 0.0282(9) Uani 1 1 d . . . . .
C52 C 0.5843(2) 0.5853(2) 0.58906(19) 0.0321(9) Uani 1 1 d . . . . .
H52A H 0.577254 0.597106 0.624075 0.039 Uiso 1 1 calc R U . . .
H52B H 0.606854 0.544211 0.594281 0.039 Uiso 1 1 calc R U . . .
C53 C 0.6028(2) 0.6942(2) 0.57146(19) 0.0312(9) Uani 1 1 d . . . . .
H53A H 0.615047 0.712845 0.608660 0.037 Uiso 1 1 calc R U . . .
H53B H 0.551883 0.693868 0.554937 0.037 Uiso 1 1 calc R U . . .
C54 C 0.6335(2) 0.7317(2) 0.53611(19) 0.0322(10) Uani 1 1 d . . . . .
C55 C 0.6622(3) 0.7895(3) 0.5510(2) 0.0464(13) Uani 1 1 d . . . . .
H55 H 0.665721 0.806575 0.585927 0.056 Uiso 1 1 calc R U . . .
C56 C 0.6859(3) 0.8225(3) 0.5148(3) 0.0529(15) Uani 1 1 d . . . . .
H56 H 0.706345 0.862121 0.524576 0.063 Uiso 1 1 calc R U . . .
C57 C 0.6794(3) 0.7970(3) 0.4644(3) 0.0493(14) Uani 1 1 d . . . . .
H57 H 0.693533 0.819466 0.438159 0.059 Uiso 1 1 calc R U . . .
C58 C 0.6521(2) 0.7384(2) 0.4524(2) 0.0383(11) Uani 1 1 d . . . . .
H58 H 0.649456 0.720418 0.418022 0.046 Uiso 1 1 calc R U . . .
C59 C 0.7008(2) 0.6241(2) 0.60789(17) 0.0290(9) Uani 1 1 d . . . . .
C60 C 0.7332(3) 0.6592(2) 0.65456(19) 0.0377(11) Uani 1 1 d . . . . .
H60 H 0.706830 0.687906 0.667338 0.045 Uiso 1 1 calc R U . . .
C61 C 0.8034(3) 0.6534(3) 0.6830(2) 0.0451(13) Uani 1 1 d . U . . .
C62 C 0.8407(2) 0.6096(2) 0.6647(2) 0.0387(11) Uani 1 1 d . . . . .
H62 H 0.888444 0.604401 0.684421 0.046 Uiso 1 1 calc R U . . .
C63 C 0.8099(2) 0.5732(2) 0.61831(18) 0.0311(9) Uani 1 1 d . . . . .
C64 C 0.7399(2) 0.5817(2) 0.59067(17) 0.0281(9) Uani 1 1 d . . . . .
C68 C 0.8322(3) 0.4606(3) 0.6165(2) 0.0424(12) Uani 1 1 d . . . . .
H68A H 0.854040 0.428040 0.601398 0.064 Uiso 1 1 calc R U . . .
H68B H 0.782215 0.453849 0.604118 0.064 Uiso 1 1 calc R U . . .
H68C H 0.850423 0.459332 0.656873 0.064 Uiso 1 1 calc R U . . .
C69 C 0.9254(2) 0.5345(3) 0.6162(2) 0.0467(14) Uani 1 1 d . . . . .
H69A H 0.942949 0.535123 0.656653 0.070 Uiso 1 1 calc R U . . .
H69B H 0.935173 0.574302 0.602025 0.070 Uiso 1 1 calc R U . . .
H69C H 0.947979 0.501150 0.602721 0.070 Uiso 1 1 calc R U . . .
C70 C 0.8171(2) 0.5253(2) 0.53338(18) 0.0308(9) Uani 1 1 d . . . . .
C71 C 0.7472(2) 0.5382(2) 0.51001(18) 0.0278(9) Uani 1 1 d . . . . .
C72 C 0.7152(2) 0.5425(2) 0.45292(17) 0.0261(8) Uani 1 1 d . . . . .
C73 C 0.7548(2) 0.5323(2) 0.41884(19) 0.0337(10) Uani 1 1 d . . . . .
H73 H 0.733492 0.534918 0.379988 0.040 Uiso 1 1 calc R U . . .
C74 C 0.8250(2) 0.5183(2) 0.4403(2) 0.0361(10) Uani 1 1 d . . . . .
C75 C 0.8549(2) 0.5151(2) 0.4981(2) 0.0374(11) Uani 1 1 d . . . . .
H75 H 0.902561 0.505589 0.513602 0.045 Uiso 1 1 calc R U . . .
C76 C 0.8281(3) 0.5128(4) 0.3430(3) 0.0612(18) Uani 1 1 d . . . . .
H76A H 0.793882 0.479439 0.333796 0.092 Uiso 1 1 calc R U . . .
H76B H 0.858809 0.508149 0.320993 0.092 Uiso 1 1 calc R U . . .
H76C H 0.804593 0.552899 0.334813 0.092 Uiso 1 1 calc R U . . .
C77 C 0.9070(3) 0.4473(3) 0.4173(3) 0.0527(14) Uani 1 1 d . . . . .
H77A H 0.931930 0.444870 0.456981 0.079 Uiso 1 1 calc R U . . .
H77B H 0.939772 0.443266 0.397026 0.079 Uiso 1 1 calc R U . . .
H77C H 0.873137 0.413674 0.406490 0.079 Uiso 1 1 calc R U . . .
C78 C 0.9241(3) 0.5616(3) 0.4159(3) 0.0588(16) Uani 1 1 d . . . . .
H78A H 0.900752 0.601683 0.406508 0.088 Uiso 1 1 calc R U . . .
H78B H 0.954346 0.555235 0.393817 0.088 Uiso 1 1 calc R U . . .
H78C H 0.951547 0.561033 0.455173 0.088 Uiso 1 1 calc R U . . .
C110 C 0.8700(2) 0.5096(3) 0.4037(2) 0.0449(13) Uani 1 1 d . . . . .
C111 C 0.8474(2) 0.5234(2) 0.59642(19) 0.0349(10) Uani 1 1 d . . . . .
C113 C 0.1348(3) 0.6612(3) -0.2264(2) 0.0457(13) Uani 1 1 d . . . . .
C114 C 0.1543(2) 0.5059(3) -0.0716(2) 0.0399(12) Uani 1 1 d . . . . .
C115 C 0.1558(3) 0.5080(3) 0.1282(2) 0.0519(14) Uani 1 1 d . . . . .
C1A C 0.9070(13) 0.6742(16) 0.7655(9) 0.044(4) Uani 0.555(10) 1 d . U P A 1
H1AA H 0.926923 0.700033 0.798287 0.067 Uiso 0.555(10) 1 calc R U P A 1
H1AB H 0.930159 0.683110 0.738515 0.067 Uiso 0.555(10) 1 calc R U P A 1
H1AC H 0.913291 0.630399 0.775985 0.067 Uiso 0.555(10) 1 calc R U P A 1
C2A C 0.8274(6) 0.6888(5) 0.7392(4) 0.041(2) Uani 0.555(10) 1 d . U P A 1
C3A C 0.7899(5) 0.6692(6) 0.7785(4) 0.056(3) Uani 0.555(10) 1 d . U P A 1
H3AA H 0.795448 0.624554 0.785147 0.083 Uiso 0.555(10) 1 calc R U P A 1
H3AB H 0.740754 0.679124 0.762243 0.083 Uiso 0.555(10) 1 calc R U P A 1
H3AC H 0.809193 0.691446 0.813528 0.083 Uiso 0.555(10) 1 calc R U P A 1
C4A C 0.8142(9) 0.7570(8) 0.7260(6) 0.057(4) Uani 0.555(10) 1 d . U P A 1
H4AA H 0.830548 0.781144 0.760153 0.086 Uiso 0.555(10) 1 calc R U P A 1
H4AB H 0.764636 0.763870 0.708205 0.086 Uiso 0.555(10) 1 calc R U P A 1
H4AC H 0.838837 0.770079 0.701036 0.086 Uiso 0.555(10) 1 calc R U P A 1
C1B C 0.8511(7) 0.7020(7) 0.7245(5) 0.041(2) Uani 0.445(10) 1 d . U P A 2
C2B C 0.8973(18) 0.672(2) 0.7751(12) 0.045(5) Uani 0.445(10) 1 d . U P A 2
H2BA H 0.927315 0.642201 0.765151 0.067 Uiso 0.445(10) 1 calc R U P A 2
H2BB H 0.869608 0.650191 0.793958 0.067 Uiso 0.445(10) 1 calc R U P A 2
H2BC H 0.925670 0.703503 0.799725 0.067 Uiso 0.445(10) 1 calc R U P A 2
C3B C 0.8967(7) 0.7424(6) 0.7022(5) 0.045(3) Uani 0.445(10) 1 d . U P A 2
H3BA H 0.924602 0.769765 0.731511 0.067 Uiso 0.445(10) 1 calc R U P A 2
H3BB H 0.867713 0.767366 0.671410 0.067 Uiso 0.445(10) 1 calc R U P A 2
H3BC H 0.927114 0.715995 0.689322 0.067 Uiso 0.445(10) 1 calc R U P A 2
C4B C 0.8047(12) 0.7425(11) 0.7444(8) 0.063(5) Uani 0.445(10) 1 d . U P A 2
H4BA H 0.777357 0.716657 0.760808 0.094 Uiso 0.445(10) 1 calc R U P A 2
H4BB H 0.773843 0.765733 0.713253 0.094 Uiso 0.445(10) 1 calc R U P A 2
H4BC H 0.832736 0.771462 0.772170 0.094 Uiso 0.445(10) 1 calc R U P A 2
Si1 Si 0.25260(9) 0.77456(8) 0.42206(7) 0.0515(4) Uani 1 1 d . . . . .
O12 O 0.2114(3) 0.8406(2) 0.41561(17) 0.0651(13) Uani 1 1 d . . . . .
H12 H 0.198723 0.851907 0.382481 0.098 Uiso 1 1 calc R U . . .
C79 C 0.1642(3) 0.7447(4) 0.3132(3) 0.0663(18) Uani 1 1 d . . . . .
H79 H 0.143141 0.783234 0.315718 0.080 Uiso 1 1 calc R U . . .
C80 C 0.1373(4) 0.7105(4) 0.2661(3) 0.077(2) Uani 1 1 d . . . . .
H80 H 0.097480 0.724073 0.237295 0.092 Uiso 1 1 calc R U . . .
C81 C 0.1701(5) 0.6552(4) 0.2618(4) 0.087(3) Uani 1 1 d . . . . .
H81 H 0.152145 0.630595 0.229520 0.104 Uiso 1 1 calc R U . . .
C82 C 0.2300(6) 0.6348(4) 0.3048(3) 0.085(3) Uani 1 1 d . . . . .
H82 H 0.253476 0.598099 0.301053 0.102 Uiso 1 1 calc R U . . .
C83 C 0.2528(5) 0.6706(3) 0.3524(3) 0.080(2) Uani 1 1 d . . . . .
H83 H 0.291441 0.656792 0.382097 0.095 Uiso 1 1 calc R U . . .
C84 C 0.3889(4) 0.7649(6) 0.4134(4) 0.119(4) Uani 1 1 d . . . . .
H84 H 0.369665 0.738284 0.382704 0.143 Uiso 1 1 calc R U . . .
C85 C 0.4586(4) 0.7794(6) 0.4297(4) 0.126(5) Uani 1 1 d . . . . .
H85 H 0.486066 0.761942 0.410061 0.151 Uiso 1 1 calc R U . . .
C86 C 0.4879(4) 0.8170(4) 0.4720(3) 0.079(2) Uani 1 1 d . . . . .
H86 H 0.534229 0.830195 0.479425 0.095 Uiso 1 1 calc R U . . .
C87 C 0.4520(5) 0.8364(5) 0.5044(5) 0.103(3) Uani 1 1 d . . . . .
H87 H 0.473928 0.858618 0.537506 0.124 Uiso 1 1 calc R U . . .
C88 C 0.3802(5) 0.8227(5) 0.4875(5) 0.112(4) Uani 1 1 d . . . . .
H88 H 0.353962 0.837807 0.509112 0.134 Uiso 1 1 calc R U . . .
C89 C 0.2409(3) 0.6735(3) 0.4928(3) 0.0536(14) Uani 1 1 d . . . . .
H89 H 0.245852 0.646443 0.465144 0.064 Uiso 1 1 calc R U . . .
C90 C 0.2369(3) 0.6487(3) 0.5408(3) 0.0537(14) Uani 1 1 d . . . . .
H90 H 0.239908 0.605066 0.546132 0.064 Uiso 1 1 calc R U . . .
C91 C 0.2287(3) 0.6863(3) 0.5813(3) 0.0582(16) Uani 1 1 d . . . . .
H91 H 0.225564 0.668964 0.614431 0.070 Uiso 1 1 calc R U . . .
C92 C 0.2251(3) 0.7481(3) 0.5736(3) 0.0600(16) Uani 1 1 d . . . . .
H92 H 0.219211 0.774136 0.601591 0.072 Uiso 1 1 calc R U . . .
C93 C 0.2298(3) 0.7748(3) 0.5254(3) 0.0573(15) Uani 1 1 d . . . . .
H93 H 0.227489 0.818551 0.521111 0.069 Uiso 1 1 calc R U . . .
C101 C 0.2211(4) 0.7259(3) 0.3581(3) 0.0568(15) Uani 1 1 d . . . . .
C102 C 0.3473(3) 0.7885(3) 0.4410(3) 0.0574(15) Uani 1 1 d . . . . .
C103 C 0.2379(3) 0.7372(3) 0.4831(2) 0.0477(13) Uani 1 1 d . . . . .
N11 N 0.7343(6) 0.6269(4) 0.1657(4) 0.130(4) Uani 1 1 d . . . . .
C99 C 0.7387(4) 0.5166(3) 0.2011(3) 0.0603(16) Uani 1 1 d . . . . .
H99A H 0.705473 0.491734 0.172623 0.090 Uiso 1 1 calc R U . . .
H99B H 0.726843 0.515400 0.235071 0.090 Uiso 1 1 calc R U . . .
H99C H 0.785148 0.499668 0.208390 0.090 Uiso 1 1 calc R U . . .
C109 C 0.7369(4) 0.5776(4) 0.1831(3) 0.0662(19) Uani 1 1 d . . . . .
N13 N 0.5237(6) 0.1841(5) 0.3488(4) 0.163(5) Uani 1 1 d . . . . .
C95 C 0.5742(5) 0.2849(4) 0.3888(4) 0.097(3) Uani 1 1 d . . . . .
H95A H 0.567201 0.315499 0.359274 0.145 Uiso 1 1 calc R U . . .
H95B H 0.623608 0.280448 0.408796 0.145 Uiso 1 1 calc R U . . .
H95C H 0.550721 0.298806 0.414356 0.145 Uiso 1 1 calc R U . . .
C106 C 0.5474(4) 0.2287(4) 0.3664(4) 0.085(3) Uani 1 1 d . . . . .
N12 N 0.4564(5) 0.1649(4) 0.1059(5) 0.128(3) Uani 1 1 d . . . . .
C97 C 0.4790(5) 0.2762(4) 0.1444(4) 0.086(3) Uani 1 1 d . . . . .
H97A H 0.436867 0.300582 0.128691 0.129 Uiso 1 1 calc R U . . .
H97B H 0.516456 0.294893 0.133975 0.129 Uiso 1 1 calc R U . . .
H97C H 0.491772 0.275560 0.184664 0.129 Uiso 1 1 calc R U . . .
C107 C 0.4675(5) 0.2145(4) 0.1237(3) 0.077(2) Uani 1 1 d . . . . .
N9 N 0.5203(4) 0.7830(4) 0.1095(3) 0.091(2) Uani 1 1 d . . . . .
C94 C 0.5399(4) 0.7835(4) 0.0156(3) 0.088(3) Uani 1 1 d . . . . .
H94A H 0.577875 0.811740 0.017077 0.132 Uiso 1 1 calc R U . . .
H94B H 0.497576 0.797936 -0.012489 0.132 Uiso 1 1 calc R U . . .
H94C H 0.551091 0.741783 0.006177 0.132 Uiso 1 1 calc R U . . .
C104 C 0.5299(4) 0.7823(4) 0.0693(4) 0.071(2) Uani 1 1 d . . . . .
N14 N 1.0317(4) 0.4993(4) 0.2315(3) 0.090(2) Uani 1 1 d . . . . .
C96 C 0.9836(8) 0.5956(6) 0.2639(5) 0.147(6) Uani 1 1 d . . . . .
H96A H 0.991898 0.631849 0.243983 0.220 Uiso 1 1 calc R U . . .
H96B H 1.007342 0.601028 0.303522 0.220 Uiso 1 1 calc R U . . .
H96C H 0.933935 0.591181 0.256937 0.220 Uiso 1 1 calc R U . . .
C105 C 1.0089(4) 0.5417(4) 0.2453(3) 0.0685(19) Uani 1 1 d . . . . .
N10 N 0.8332(7) 0.6982(5) 0.3125(4) 0.150(5) Uani 1 1 d . . . . .
C98 C 0.8478(6) 0.7406(4) 0.2229(4) 0.103(3) Uani 1 1 d . . . . .
H98A H 0.807832 0.728430 0.191405 0.154 Uiso 1 1 calc R U . . .
H98B H 0.889893 0.723875 0.218261 0.154 Uiso 1 1 calc R U . . .
H98C H 0.850793 0.785929 0.224955 0.154 Uiso 1 1 calc R U . . .
C108 C 0.8404(6) 0.7166(4) 0.2731(4) 0.098(3) Uani 1 1 d . . . . .
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'
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'
Si Si 0.0817 0.0704 '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
O1 Mo1 Mo2 116.15(13) . . ?
O1 Mo1 O5 103.94(16) . . ?
O1 Mo1 O6 94.03(15) . . ?
O1 Mo1 O7 155.87(15) . . ?
O1 Mo1 O8 85.91(14) . . ?
O2 Mo1 Mo2 123.88(13) . . ?
O2 Mo1 O1 105.35(17) . . ?
O2 Mo1 O5 101.58(18) . . ?
O2 Mo1 O6 101.82(17) . . ?
O2 Mo1 O7 98.30(15) . . ?
O2 Mo1 O8 167.10(14) . . ?
O5 Mo1 Mo2 34.69(11) . . ?
O5 Mo1 O6 145.37(14) . . ?
O5 Mo1 O7 75.43(13) . . ?
O5 Mo1 O8 69.00(13) . . ?
O6 Mo1 Mo2 110.71(9) . . ?
O6 Mo1 O7 76.23(12) . . ?
O6 Mo1 O8 83.31(12) . . ?
O7 Mo1 Mo2 50.60(9) . . ?
O7 Mo1 O8 71.21(11) . . ?
O8 Mo1 Mo2 43.61(7) . . ?
O3 Mo2 Mo1 123.63(13) . . ?
O3 Mo2 O4 105.38(17) . . ?
O3 Mo2 O5 100.47(18) . . ?
O3 Mo2 O7 167.00(14) . . ?
O3 Mo2 O8 98.90(14) . . ?
O3 Mo2 O9 102.98(18) . . ?
O4 Mo2 Mo1 115.57(13) . . ?
O4 Mo2 O5 104.04(16) . . ?
O4 Mo2 O7 85.29(14) . . ?
O4 Mo2 O8 155.33(15) . . ?
O4 Mo2 O9 94.11(15) . . ?
O5 Mo2 Mo1 34.72(11) . . ?
O5 Mo2 O7 69.21(13) . . ?
O5 Mo2 O8 75.33(13) . . ?
O5 Mo2 O9 145.22(14) . . ?
O7 Mo2 Mo1 43.53(7) . . ?
O8 Mo2 Mo1 50.78(8) . . ?
O8 Mo2 O7 71.29(11) . . ?
O9 Mo2 Mo1 110.56(9) . . ?
O9 Mo2 O7 83.28(13) . . ?
O9 Mo2 O8 75.95(12) . . ?
N1 Cu1 N3 117.41(16) . . ?
N1 Cu1 N4 124.08(15) . . ?
N1 Cu1 N5 134.19(14) . . ?
N3 Cu1 N5 75.35(14) . . ?
N4 Cu1 N3 115.36(16) . . ?
N4 Cu1 N5 76.24(13) . . ?
N2 Cu2 N6 121.52(14) . . ?
N2 Cu2 N7 116.70(15) . . ?
N2 Cu2 N8 134.48(13) . . ?
N6 Cu2 N7 118.83(15) . . ?
N6 Cu2 N8 76.64(13) . . ?
N7 Cu2 N8 76.17(14) . . ?
Mo2 O5 Mo1 110.59(17) . . ?
C1 O6 Mo1 118.8(3) . . ?
Mo1 O7 Mo2 85.87(10) . . ?
C6 O7 Mo1 113.5(3) . . ?
C6 O7 Mo2 132.2(3) . . ?
Mo2 O8 Mo1 85.61(10) . . ?
C45 O8 Mo1 128.2(3) . . ?
C45 O8 Mo2 113.6(2) . . ?
C40 O9 Mo2 120.0(3) . . ?
C29 O10 C25 114.1(3) . . ?
C71 O11 C64 113.5(3) . . ?
C7 N1 Cu1 124.6(3) . . ?
C7 N1 C30 114.8(4) . . ?
C30 N1 Cu1 119.9(3) . . ?
C46 N2 Cu2 123.4(3) . . ?
C46 N2 C72 115.0(4) . . ?
C72 N2 Cu2 120.7(3) . . ?
C8 N3 Cu1 123.1(4) . . ?
C8 N3 C12 117.9(4) . . ?
C12 N3 Cu1 119.0(3) . . ?
C14 N4 Cu1 122.5(3) . . ?
C14 N4 C18 117.7(4) . . ?
C18 N4 Cu1 118.7(3) . . ?
C13 N5 Cu1 97.2(3) . . ?
C19 N5 Cu1 99.2(2) . . ?
C19 N5 C13 114.5(4) . . ?
C20 N5 Cu1 115.8(3) . . ?
C20 N5 C13 114.4(4) . . ?
C20 N5 C19 113.6(4) . . ?
C47 N6 Cu2 122.8(3) . . ?
C51 N6 Cu2 118.7(3) . . ?
C51 N6 C47 117.8(4) . . ?
C54 N7 Cu2 116.8(3) . . ?
C58 N7 Cu2 124.7(3) . . ?
C58 N7 C54 117.8(4) . . ?
C52 N8 Cu2 101.2(3) . . ?
C53 N8 Cu2 96.7(2) . . ?
C53 N8 C52 113.6(4) . . ?
C59 N8 Cu2 114.9(3) . . ?
C59 N8 C52 113.6(4) . . ?
C59 N8 C53 115.0(3) . . ?
O6 C1 C6 115.6(4) . . ?
C2 C1 O6 123.4(4) . . ?
C2 C1 C6 121.0(4) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.5(4) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C7 123.0(4) . . ?
C6 C5 C4 118.5(4) . . ?
C6 C5 C7 118.1(4) . . ?
O7 C6 C1 115.7(4) . . ?
O7 C6 C5 124.5(4) . . ?
C5 C6 C1 119.8(4) . . ?
N1 C7 C5 125.2(4) . . ?
N1 C7 H7 117.4 . . ?
C5 C7 H7 117.4 . . ?
N3 C8 H8 118.3 . . ?
N3 C8 C9 123.3(5) . . ?
C9 C8 H8 118.3 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.3(5) . . ?
C10 C9 H9 120.8 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.5(5) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(5) . . ?
C12 C11 H11 120.6 . . ?
N3 C12 C11 122.2(5) . . ?
N3 C12 C13 115.7(4) . . ?
C11 C12 C13 122.0(5) . . ?
N5 C13 C12 110.8(4) . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N4 C14 H14 118.5 . . ?
N4 C14 C15 123.0(4) . . ?
C15 C14 H14 118.5 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(4) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.0(4) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.2(4) . . ?
C18 C17 H17 120.4 . . ?
N4 C18 C17 122.0(4) . . ?
N4 C18 C19 117.1(4) . . ?
C17 C18 C19 120.9(4) . . ?
N5 C19 C18 110.3(4) . . ?
N5 C19 H19A 109.6 . . ?
N5 C19 H19B 109.6 . . ?
C18 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 N5 124.4(4) . . ?
C25 C20 N5 117.5(4) . . ?
C25 C20 C21 118.1(4) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 C20 122.4(5) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C113 122.3(5) . . ?
C23 C22 C21 117.5(4) . . ?
C23 C22 C113 120.2(4) . . ?
C22 C23 H23 118.5 . . ?
C22 C23 C24 123.0(4) . . ?
C24 C23 H23 118.5 . . ?
C23 C24 C114 124.7(4) . . ?
C25 C24 C23 116.5(5) . . ?
C25 C24 C114 118.8(4) . . ?
O10 C25 C24 120.2(4) . . ?
C20 C25 O10 117.3(4) . . ?
C20 C25 C24 122.5(4) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C114 C26 H26A 109.5 . . ?
C114 C26 H26B 109.5 . . ?
C114 C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C114 C27 H27A 109.5 . . ?
C114 C27 H27B 109.5 . . ?
C114 C27 H27C 109.5 . . ?
C29 C28 C114 117.8(4) . . ?
C33 C28 C29 118.0(4) . . ?
C33 C28 C114 124.1(4) . . ?
O10 C29 C28 120.8(4) . . ?
O10 C29 C30 117.5(4) . . ?
C30 C29 C28 121.8(4) . . ?
C29 C30 N1 119.9(4) . . ?
C29 C30 C31 118.3(4) . . ?
C31 C30 N1 121.5(4) . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.4(4) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C115 122.0(5) . . ?
C33 C32 C31 118.3(5) . . ?
C33 C32 C115 119.7(5) . . ?
C28 C33 H33 118.9 . . ?
C32 C33 C28 122.2(5) . . ?
C32 C33 H33 118.9 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C115 C34 H34A 109.5 . . ?
C115 C34 H34B 109.5 . . ?
C115 C34 H34C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C115 C35 H35A 109.5 . . ?
C115 C35 H35B 109.5 . . ?
C115 C35 H35C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C115 C36 H36A 109.5 . . ?
C115 C36 H36B 109.5 . . ?
C115 C36 H36C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C113 C37 H37A 109.5 . . ?
C113 C37 H37B 109.5 . . ?
C113 C37 H37C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C113 C38 H38A 109.5 . . ?
C113 C38 H38B 109.5 . . ?
C113 C38 H38C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C113 C39 H39A 109.5 . . ?
C113 C39 H39B 109.5 . . ?
C113 C39 H39C 109.5 . . ?
O9 C40 C41 124.3(4) . . ?
O9 C40 C45 115.1(4) . . ?
C41 C40 C45 120.5(4) . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.5(4) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.8(5) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.8(4) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 C46 123.3(4) . . ?
C45 C44 C43 118.2(4) . . ?
C45 C44 C46 118.4(4) . . ?
O8 C45 C40 115.3(4) . . ?
O8 C45 C44 124.4(4) . . ?
C44 C45 C40 120.3(4) . . ?
N2 C46 C44 124.0(4) . . ?
N2 C46 H46 118.0 . . ?
C44 C46 H46 118.0 . . ?
N6 C47 H47 118.6 . . ?
N6 C47 C48 122.8(5) . . ?
C48 C47 H47 118.6 . . ?
C47 C48 H48 120.3 . . ?
C47 C48 C49 119.4(4) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 H49 121.1 . . ?
C48 C49 C50 117.9(4) . . ?
C50 C49 H49 121.1 . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.6(5) . . ?
C51 C50 H50 120.2 . . ?
N6 C51 C50 122.4(4) . . ?
N6 C51 C52 117.8(4) . . ?
C50 C51 C52 119.8(4) . . ?
N8 C52 C51 111.2(4) . . ?
N8 C52 H52A 109.4 . . ?
N8 C52 H52B 109.4 . . ?
C51 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
N8 C53 H53A 109.8 . . ?
N8 C53 H53B 109.8 . . ?
N8 C53 C54 109.3(4) . . ?
H53A C53 H53B 108.3 . . ?
C54 C53 H53A 109.8 . . ?
C54 C53 H53B 109.8 . . ?
N7 C54 C53 115.1(4) . . ?
N7 C54 C55 121.7(5) . . ?
C55 C54 C53 123.2(5) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 C54 119.5(6) . . ?
C56 C55 H55 120.2 . . ?
C55 C56 H56 120.6 . . ?
C57 C56 C55 118.9(5) . . ?
C57 C56 H56 120.6 . . ?
C56 C57 H57 120.5 . . ?
C56 C57 C58 119.0(5) . . ?
C58 C57 H57 120.5 . . ?
N7 C58 C57 123.0(5) . . ?
N7 C58 H58 118.5 . . ?
C57 C58 H58 118.5 . . ?
C60 C59 N8 123.3(4) . . ?
C64 C59 N8 118.5(4) . . ?
C64 C59 C60 118.2(4) . . ?
C59 C60 H60 119.2 . . ?
C59 C60 C61 121.6(5) . . ?
C61 C60 H60 119.2 . . ?
C60 C61 C62 118.3(4) . . ?
C60 C61 C2A 113.5(6) . . ?
C60 C61 C1B 126.8(7) . . ?
C62 C61 C2A 127.0(6) . . ?
C62 C61 C1B 112.9(6) . . ?
C61 C62 H62 119.1 . . ?
C63 C62 C61 121.7(4) . . ?
C63 C62 H62 119.1 . . ?
C62 C63 C111 124.6(4) . . ?
C64 C63 C62 117.7(4) . . ?
C64 C63 C111 117.8(4) . . ?
C59 C64 O11 116.6(4) . . ?
C59 C64 C63 122.5(4) . . ?
C63 C64 O11 120.9(4) . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C111 C68 H68A 109.5 . . ?
C111 C68 H68B 109.5 . . ?
C111 C68 H68C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C111 C69 H69A 109.5 . . ?
C111 C69 H69B 109.5 . . ?
C111 C69 H69C 109.5 . . ?
C71 C70 C111 117.6(4) . . ?
C75 C70 C71 118.0(4) . . ?
C75 C70 C111 124.4(4) . . ?
O11 C71 C70 121.3(4) . . ?
O11 C71 C72 116.9(3) . . ?
C70 C71 C72 121.8(4) . . ?
C71 C72 N2 119.6(4) . . ?
C73 C72 N2 121.6(4) . . ?
C73 C72 C71 118.6(4) . . ?
C72 C73 H73 119.1 . . ?
C72 C73 C74 121.8(4) . . ?
C74 C73 H73 119.1 . . ?
C73 C74 C75 117.5(4) . . ?
C73 C74 C110 122.5(4) . . ?
C75 C74 C110 119.9(4) . . ?
C70 C75 C74 122.4(4) . . ?
C70 C75 H75 118.8 . . ?
C74 C75 H75 118.8 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C110 C76 H76A 109.5 . . ?
C110 C76 H76B 109.5 . . ?
C110 C76 H76C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C110 C77 H77A 109.5 . . ?
C110 C77 H77B 109.5 . . ?
C110 C77 H77C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C110 C78 H78A 109.5 . . ?
C110 C78 H78B 109.5 . . ?
C110 C78 H78C 109.5 . . ?
C74 C110 C78 109.1(5) . . ?
C76 C110 C74 111.9(4) . . ?
C76 C110 C77 110.3(5) . . ?
C76 C110 C78 107.7(6) . . ?
C77 C110 C74 108.9(5) . . ?
C77 C110 C78 109.0(4) . . ?
C68 C111 C63 108.5(4) . . ?
C68 C111 C69 109.7(4) . . ?
C68 C111 C70 108.9(4) . . ?
C69 C111 C63 111.5(4) . . ?
C70 C111 C63 106.9(4) . . ?
C70 C111 C69 111.3(4) . . ?
C22 C113 C38 111.1(5) . . ?
C37 C113 C22 107.6(4) . . ?
C37 C113 C38 107.0(5) . . ?
C39 C113 C22 111.8(4) . . ?
C39 C113 C37 110.5(6) . . ?
C39 C113 C38 108.7(6) . . ?
C24 C114 C26 112.4(4) . . ?
C24 C114 C27 109.2(4) . . ?
C24 C114 C28 107.0(4) . . ?
C27 C114 C26 108.4(5) . . ?
C27 C114 C28 108.6(4) . . ?
C28 C114 C26 111.2(4) . . ?
C32 C115 C34 108.3(5) . . ?
C35 C115 C32 112.8(5) . . ?
C35 C115 C34 108.8(6) . . ?
C35 C115 C36 111.7(6) . . ?
C36 C115 C32 110.8(5) . . ?
C36 C115 C34 103.9(5) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
C61 C2A C1A 105.3(12) . . ?
C3A C2A C61 113.8(9) . . ?
C3A C2A C1A 109.9(12) . . ?
C4A C2A C61 106.9(9) . . ?
C4A C2A C1A 111.9(16) . . ?
C4A C2A C3A 109.0(12) . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C2A C4A H4AA 109.5 . . ?
C2A C4A H4AB 109.5 . . ?
C2A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2B C1B C61 112.1(19) . . ?
C2B C1B C3B 106.5(16) . . ?
C2B C1B C4B 104.6(19) . . ?
C3B C1B C61 116.6(10) . . ?
C4B C1B C61 107.0(12) . . ?
C4B C1B C3B 109.4(15) . . ?
C1B C2B H2BA 109.5 . . ?
C1B C2B H2BB 109.5 . . ?
C1B C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
C1B C3B H3BA 109.5 . . ?
C1B C3B H3BB 109.5 . . ?
C1B C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
C1B C4B H4BA 109.5 . . ?
C1B C4B H4BB 109.5 . . ?
C1B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
O12 Si1 C101 112.4(3) . . ?
O12 Si1 C102 110.2(3) . . ?
O12 Si1 C103 103.8(3) . . ?
C102 Si1 C101 110.4(3) . . ?
C102 Si1 C103 107.0(3) . . ?
C103 Si1 C101 112.8(3) . . ?
Si1 O12 H12 109.5 . . ?
C80 C79 H79 118.1 . . ?
C80 C79 C101 123.7(8) . . ?
C101 C79 H79 118.1 . . ?
C79 C80 H80 121.1 . . ?
C79 C80 C81 117.9(8) . . ?
C81 C80 H80 121.1 . . ?
C80 C81 H81 119.4 . . ?
C80 C81 C82 121.3(8) . . ?
C82 C81 H81 119.4 . . ?
C81 C82 H82 121.2 . . ?
C83 C82 C81 117.7(8) . . ?
C83 C82 H82 121.2 . . ?
C82 C83 H83 118.8 . . ?
C82 C83 C101 122.4(8) . . ?
C101 C83 H83 118.8 . . ?
C85 C84 H84 119.5 . . ?
C102 C84 H84 119.5 . . ?
C102 C84 C85 121.0(8) . . ?
C84 C85 H85 119.1 . . ?
C86 C85 C84 121.9(9) . . ?
C86 C85 H85 119.1 . . ?
C85 C86 H86 120.0 . . ?
C85 C86 C87 120.0(9) . . ?
C87 C86 H86 120.0 . . ?
C86 C87 H87 121.0 . . ?
C86 C87 C88 118.0(9) . . ?
C88 C87 H87 121.0 . . ?
C87 C88 H88 118.7 . . ?
C102 C88 C87 122.6(8) . . ?
C102 C88 H88 118.7 . . ?
C90 C89 H89 118.9 . . ?
C90 C89 C103 122.2(6) . . ?
C103 C89 H89 118.9 . . ?
C89 C90 H90 119.7 . . ?
C89 C90 C91 120.5(6) . . ?
C91 C90 H90 119.7 . . ?
C90 C91 H91 120.4 . . ?
C92 C91 C90 119.3(6) . . ?
C92 C91 H91 120.4 . . ?
C91 C92 H92 119.3 . . ?
C91 C92 C93 121.5(7) . . ?
C93 C92 H92 119.3 . . ?
C92 C93 H93 119.8 . . ?
C92 C93 C103 120.3(6) . . ?
C103 C93 H93 119.8 . . ?
C79 C101 Si1 120.7(5) . . ?
C83 C101 Si1 122.3(6) . . ?
C83 C101 C79 117.0(7) . . ?
C84 C102 Si1 125.2(6) . . ?
C88 C102 Si1 118.9(6) . . ?
C88 C102 C84 115.8(7) . . ?
C89 C103 Si1 124.2(5) . . ?
C89 C103 C93 116.2(6) . . ?
C93 C103 Si1 119.2(5) . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C109 C99 H99A 109.5 . . ?
C109 C99 H99B 109.5 . . ?
C109 C99 H99C 109.5 . . ?
N11 C109 C99 176.8(9) . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C106 C95 H95A 109.5 . . ?
C106 C95 H95B 109.5 . . ?
C106 C95 H95C 109.5 . . ?
N13 C106 C95 177.2(13) . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C107 C97 H97A 109.5 . . ?
C107 C97 H97B 109.5 . . ?
C107 C97 H97C 109.5 . . ?
N12 C107 C97 178.0(12) . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C104 C94 H94A 109.5 . . ?
C104 C94 H94B 109.5 . . ?
C104 C94 H94C 109.5 . . ?
N9 C104 C94 177.3(10) . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C105 C96 H96A 109.5 . . ?
C105 C96 H96B 109.5 . . ?
C105 C96 H96C 109.5 . . ?
N14 C105 C96 177.3(11) . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C108 C98 H98A 109.5 . . ?
C108 C98 H98B 109.5 . . ?
C108 C98 H98C 109.5 . . ?
N10 C108 C98 178.6(13) . . ?
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
Mo1 Mo2 3.1558(10) . ?
Mo1 O1 1.711(3) . ?
Mo1 O2 1.706(4) . ?
Mo1 O5 1.920(4) . ?
Mo1 O6 1.990(3) . ?
Mo1 O7 2.179(3) . ?
Mo1 O8 2.452(3) . ?
Mo2 O3 1.696(4) . ?
Mo2 O4 1.721(3) . ?
Mo2 O5 1.919(4) . ?
Mo2 O7 2.445(3) . ?
Mo2 O8 2.183(3) . ?
Mo2 O9 1.975(4) . ?
Cu1 N1 2.001(4) . ?
Cu1 N3 2.036(4) . ?
Cu1 N4 2.036(4) . ?
Cu1 N5 2.477(4) . ?
Cu2 N2 2.020(4) . ?
Cu2 N6 2.050(4) . ?
Cu2 N7 2.059(4) . ?
Cu2 N8 2.433(4) . ?
O6 C1 1.366(5) . ?
O7 C6 1.333(6) . ?
O8 C45 1.330(5) . ?
O9 C40 1.356(5) . ?
O10 C25 1.396(5) . ?
O10 C29 1.380(5) . ?
O11 C64 1.393(5) . ?
O11 C71 1.385(5) . ?
N1 C7 1.296(5) . ?
N1 C30 1.430(6) . ?
N2 C46 1.295(5) . ?
N2 C72 1.432(5) . ?
N3 C8 1.339(6) . ?
N3 C12 1.359(6) . ?
N4 C14 1.346(5) . ?
N4 C18 1.349(6) . ?
N5 C13 1.464(6) . ?
N5 C19 1.458(6) . ?
N5 C20 1.440(5) . ?
N6 C47 1.355(5) . ?
N6 C51 1.331(6) . ?
N7 C54 1.354(6) . ?
N7 C58 1.341(6) . ?
N8 C52 1.463(6) . ?
N8 C53 1.460(6) . ?
N8 C59 1.439(5) . ?
C1 C2 1.365(7) . ?
C1 C6 1.409(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.402(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.402(7) . ?
C5 C6 1.399(6) . ?
C5 C7 1.456(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.380(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(7) . ?
C12 C13 1.506(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C15 1.382(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(6) . ?
C18 C19 1.519(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.387(6) . ?
C20 C25 1.382(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(6) . ?
C22 C23 1.383(8) . ?
C22 C113 1.540(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.401(7) . ?
C24 C25 1.398(6) . ?
C24 C114 1.512(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C114 1.552(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C114 1.533(8) . ?
C28 C29 1.402(6) . ?
C28 C33 1.393(7) . ?
C28 C114 1.540(7) . ?
C29 C30 1.391(6) . ?
C30 C31 1.398(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.406(7) . ?
C32 C33 1.384(7) . ?
C32 C115 1.543(7) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C115 1.584(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C115 1.470(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C115 1.510(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C113 1.528(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C113 1.549(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C113 1.502(9) . ?
C40 C41 1.366(7) . ?
C40 C45 1.419(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.401(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.411(6) . ?
C44 C45 1.397(6) . ?
C44 C46 1.450(5) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.372(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.383(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.388(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.386(6) . ?
C51 C52 1.510(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.502(7) . ?
C54 C55 1.382(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.380(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.371(9) . ?
C57 H57 0.9500 . ?
C57 C58 1.378(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.389(6) . ?
C59 C64 1.383(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.391(7) . ?
C61 C62 1.393(8) . ?
C61 C2A 1.561(11) . ?
C61 C1B 1.583(13) . ?
C62 H62 0.9500 . ?
C62 C63 1.393(6) . ?
C63 C64 1.390(6) . ?
C63 C111 1.533(7) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 C111 1.521(8) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69 C111 1.531(6) . ?
C70 C71 1.391(6) . ?
C70 C75 1.390(7) . ?
C70 C111 1.532(6) . ?
C71 C72 1.398(6) . ?
C72 C73 1.395(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.396(6) . ?
C74 C75 1.410(7) . ?
C74 C110 1.533(7) . ?
C75 H75 0.9500 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 C110 1.514(8) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 C110 1.529(8) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 C110 1.537(9) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C2A 1.58(3) . ?
C2A C3A 1.519(17) . ?
C2A C4A 1.52(2) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C1B C2B 1.48(4) . ?
C1B C3B 1.52(2) . ?
C1B C4B 1.50(3) . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
Si1 O12 1.638(5) . ?
Si1 C101 1.876(7) . ?
Si1 C102 1.868(7) . ?
Si1 C103 1.875(6) . ?
O12 H12 0.8400 . ?
C79 H79 0.9500 . ?
C79 C80 1.368(9) . ?
C79 C101 1.403(9) . ?
C80 H80 0.9500 . ?
C80 C81 1.394(12) . ?
C81 H81 0.9500 . ?
C81 C82 1.425(13) . ?
C82 H82 0.9500 . ?
C82 C83 1.390(11) . ?
C83 H83 0.9500 . ?
C83 C101 1.391(10) . ?
C84 H84 0.9500 . ?
C84 C85 1.387(12) . ?
C84 C102 1.376(10) . ?
C85 H85 0.9500 . ?
C85 C86 1.333(13) . ?
C86 H86 0.9500 . ?
C86 C87 1.347(12) . ?
C87 H87 0.9500 . ?
C87 C88 1.426(12) . ?
C88 H88 0.9500 . ?
C88 C102 1.376(11) . ?
C89 H89 0.9500 . ?
C89 C90 1.373(9) . ?
C89 C103 1.394(8) . ?
C90 H90 0.9500 . ?
C90 C91 1.374(9) . ?
C91 H91 0.9500 . ?
C91 C92 1.348(10) . ?
C92 H92 0.9500 . ?
C92 C93 1.398(9) . ?
C93 H93 0.9500 . ?
C93 C103 1.409(9) . ?
N11 C109 1.149(10) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C99 C109 1.392(10) . ?
N13 C106 1.106(11) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C95 C106 1.378(11) . ?
N12 C107 1.157(11) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C97 C107 1.425(11) . ?
N9 C104 1.113(10) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C94 C104 1.461(12) . ?
N14 C105 1.137(10) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C96 C105 1.421(14) . ?
N10 C108 1.141(12) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C98 C108 1.443(13) . ?
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 O6 C1 C2 -176.7(4) . . . . ?
Mo1 O6 C1 C6 5.0(5) . . . . ?
Mo1 O7 C6 C1 -0.5(5) . . . . ?
Mo1 O7 C6 C5 178.5(3) . . . . ?
Mo1 O8 C45 C40 107.0(4) . . . . ?
Mo1 O8 C45 C44 -74.5(5) . . . . ?
Mo2 O7 C6 C1 106.2(4) . . . . ?
Mo2 O7 C6 C5 -74.8(5) . . . . ?
Mo2 O8 C45 C40 3.4(5) . . . . ?
Mo2 O8 C45 C44 -178.2(3) . . . . ?
Mo2 O9 C40 C41 177.7(4) . . . . ?
Mo2 O9 C40 C45 1.0(5) . . . . ?
Cu1 N1 C7 C5 24.5(6) . . . . ?
Cu1 N1 C30 C29 25.1(6) . . . . ?
Cu1 N1 C30 C31 -149.5(4) . . . . ?
Cu1 N3 C8 C9 -178.3(4) . . . . ?
Cu1 N3 C12 C11 177.6(4) . . . . ?
Cu1 N3 C12 C13 -5.7(5) . . . . ?
Cu1 N4 C14 C15 -165.6(4) . . . . ?
Cu1 N4 C18 C17 166.7(4) . . . . ?
Cu1 N4 C18 C19 -12.7(5) . . . . ?
Cu1 N5 C13 C12 -47.4(4) . . . . ?
Cu1 N5 C19 C18 -43.3(4) . . . . ?
Cu1 N5 C20 C21 148.9(4) . . . . ?
Cu1 N5 C20 C25 -29.6(5) . . . . ?
Cu2 N2 C46 C44 22.3(6) . . . . ?
Cu2 N2 C72 C71 23.2(5) . . . . ?
Cu2 N2 C72 C73 -151.4(4) . . . . ?
Cu2 N6 C47 C48 -167.5(4) . . . . ?
Cu2 N6 C51 C50 167.4(4) . . . . ?
Cu2 N6 C51 C52 -12.3(5) . . . . ?
Cu2 N7 C54 C53 -13.1(5) . . . . ?
Cu2 N7 C54 C55 168.8(4) . . . . ?
Cu2 N7 C58 C57 -170.0(4) . . . . ?
Cu2 N8 C52 C51 -38.8(4) . . . . ?
Cu2 N8 C53 C54 -51.4(3) . . . . ?
Cu2 N8 C59 C60 146.3(4) . . . . ?
Cu2 N8 C59 C64 -31.7(5) . . . . ?
O6 C1 C2 C3 -179.1(4) . . . . ?
O6 C1 C6 O7 -2.7(6) . . . . ?
O6 C1 C6 C5 178.2(4) . . . . ?
O9 C40 C41 C42 -176.5(5) . . . . ?
O9 C40 C45 O8 -2.9(6) . . . . ?
O9 C40 C45 C44 178.6(4) . . . . ?
O10 C29 C30 N1 3.7(6) . . . . ?
O10 C29 C30 C31 178.4(4) . . . . ?
O11 C71 C72 N2 4.7(6) . . . . ?
O11 C71 C72 C73 179.5(4) . . . . ?
N1 C30 C31 C32 174.4(5) . . . . ?
N2 C72 C73 C74 174.4(4) . . . . ?
N3 C8 C9 C10 1.0(8) . . . . ?
N3 C12 C13 N5 42.3(5) . . . . ?
N4 C14 C15 C16 -1.8(8) . . . . ?
N4 C18 C19 N5 43.2(6) . . . . ?
N5 C20 C21 C22 -176.8(4) . . . . ?
N5 C20 C25 O10 -0.9(6) . . . . ?
N5 C20 C25 C24 178.1(4) . . . . ?
N6 C47 C48 C49 -0.8(8) . . . . ?
N6 C51 C52 N8 38.8(6) . . . . ?
N7 C54 C55 C56 1.5(8) . . . . ?
N8 C53 C54 N7 49.7(5) . . . . ?
N8 C53 C54 C55 -132.2(5) . . . . ?
N8 C59 C60 C61 -176.8(5) . . . . ?
N8 C59 C64 O11 0.6(6) . . . . ?
N8 C59 C64 C63 178.2(4) . . . . ?
C1 C2 C3 C4 1.5(7) . . . . ?
C2 C1 C6 O7 179.0(4) . . . . ?
C2 C1 C6 C5 -0.1(7) . . . . ?
C2 C3 C4 C5 -1.1(7) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
C3 C4 C5 C7 173.5(4) . . . . ?
C4 C5 C6 O7 -178.5(4) . . . . ?
C4 C5 C6 C1 0.6(6) . . . . ?
C4 C5 C7 N1 25.9(7) . . . . ?
C6 C1 C2 C3 -0.9(7) . . . . ?
C6 C5 C7 N1 -160.7(4) . . . . ?
C7 N1 C30 C29 -145.4(4) . . . . ?
C7 N1 C30 C31 40.1(6) . . . . ?
C7 C5 C6 O7 7.8(7) . . . . ?
C7 C5 C6 C1 -173.2(4) . . . . ?
C8 N3 C12 C11 0.5(7) . . . . ?
C8 N3 C12 C13 177.2(4) . . . . ?
C8 C9 C10 C11 0.0(8) . . . . ?
C9 C10 C11 C12 -0.7(8) . . . . ?
C10 C11 C12 N3 0.4(8) . . . . ?
C10 C11 C12 C13 -176.0(5) . . . . ?
C11 C12 C13 N5 -141.0(4) . . . . ?
C12 N3 C8 C9 -1.3(7) . . . . ?
C13 N5 C19 C18 59.1(5) . . . . ?
C13 N5 C20 C21 37.0(6) . . . . ?
C13 N5 C20 C25 -141.5(4) . . . . ?
C14 N4 C18 C17 -1.6(7) . . . . ?
C14 N4 C18 C19 179.0(4) . . . . ?
C14 C15 C16 C17 0.6(8) . . . . ?
C15 C16 C17 C18 0.0(8) . . . . ?
C16 C17 C18 N4 0.6(7) . . . . ?
C16 C17 C18 C19 179.9(4) . . . . ?
C17 C18 C19 N5 -136.2(4) . . . . ?
C18 N4 C14 C15 2.3(7) . . . . ?
C19 N5 C13 C12 -151.0(4) . . . . ?
C19 N5 C20 C21 -97.2(5) . . . . ?
C19 N5 C20 C25 84.4(5) . . . . ?
C20 N5 C13 C12 75.2(5) . . . . ?
C20 N5 C19 C18 -166.8(4) . . . . ?
C20 C21 C22 C23 -1.2(7) . . . . ?
C20 C21 C22 C113 176.9(5) . . . . ?
C21 C20 C25 O10 -179.5(4) . . . . ?
C21 C20 C25 C24 -0.5(7) . . . . ?
C21 C22 C23 C24 -0.5(8) . . . . ?
C21 C22 C113 C37 -98.9(6) . . . . ?
C21 C22 C113 C38 144.3(5) . . . . ?
C21 C22 C113 C39 22.6(8) . . . . ?
C22 C23 C24 C25 1.6(7) . . . . ?
C22 C23 C24 C114 -178.0(5) . . . . ?
C23 C22 C113 C37 79.2(6) . . . . ?
C23 C22 C113 C38 -37.6(7) . . . . ?
C23 C22 C113 C39 -159.3(6) . . . . ?
C23 C24 C25 O10 177.9(4) . . . . ?
C23 C24 C25 C20 -1.1(7) . . . . ?
C23 C24 C114 C26 -22.2(7) . . . . ?
C23 C24 C114 C27 98.2(6) . . . . ?
C23 C24 C114 C28 -144.4(5) . . . . ?
C25 O10 C29 C28 35.6(6) . . . . ?
C25 O10 C29 C30 -142.1(4) . . . . ?
C25 C20 C21 C22 1.7(7) . . . . ?
C25 C24 C114 C26 158.3(5) . . . . ?
C25 C24 C114 C27 -81.3(5) . . . . ?
C25 C24 C114 C28 36.0(6) . . . . ?
C28 C29 C30 N1 -174.0(4) . . . . ?
C28 C29 C30 C31 0.8(7) . . . . ?
C29 O10 C25 C20 143.8(4) . . . . ?
C29 O10 C25 C24 -35.3(6) . . . . ?
C29 C28 C33 C32 -0.6(8) . . . . ?
C29 C28 C114 C24 -35.6(6) . . . . ?
C29 C28 C114 C26 -158.6(5) . . . . ?
C29 C28 C114 C27 82.2(6) . . . . ?
C29 C30 C31 C32 -0.2(7) . . . . ?
C30 N1 C7 C5 -165.5(4) . . . . ?
C30 C31 C32 C33 -0.7(8) . . . . ?
C30 C31 C32 C115 -177.0(5) . . . . ?
C31 C32 C33 C28 1.1(8) . . . . ?
C31 C32 C115 C34 110.1(6) . . . . ?
C31 C32 C115 C35 -10.4(9) . . . . ?
C31 C32 C115 C36 -136.5(6) . . . . ?
C33 C28 C29 O10 -177.9(4) . . . . ?
C33 C28 C29 C30 -0.4(7) . . . . ?
C33 C28 C114 C24 143.8(5) . . . . ?
C33 C28 C114 C26 20.8(8) . . . . ?
C33 C28 C114 C27 -98.5(6) . . . . ?
C33 C32 C115 C34 -66.1(7) . . . . ?
C33 C32 C115 C35 173.4(7) . . . . ?
C33 C32 C115 C36 47.2(8) . . . . ?
C40 C41 C42 C43 -0.6(8) . . . . ?
C41 C40 C45 O8 -179.9(4) . . . . ?
C41 C40 C45 C44 1.7(7) . . . . ?
C41 C42 C43 C44 -0.7(8) . . . . ?
C42 C43 C44 C45 2.4(7) . . . . ?
C42 C43 C44 C46 177.9(4) . . . . ?
C43 C44 C45 O8 178.8(4) . . . . ?
C43 C44 C45 C40 -2.8(6) . . . . ?
C43 C44 C46 N2 26.7(7) . . . . ?
C45 C40 C41 C42 0.1(7) . . . . ?
C45 C44 C46 N2 -157.8(4) . . . . ?
C46 N2 C72 C71 -146.2(4) . . . . ?
C46 N2 C72 C73 39.2(6) . . . . ?
C46 C44 C45 O8 3.1(6) . . . . ?
C46 C44 C45 C40 -178.6(4) . . . . ?
C47 N6 C51 C50 -3.0(7) . . . . ?
C47 N6 C51 C52 177.3(4) . . . . ?
C47 C48 C49 C50 -0.4(8) . . . . ?
C48 C49 C50 C51 -0.1(7) . . . . ?
C49 C50 C51 N6 1.9(7) . . . . ?
C49 C50 C51 C52 -178.4(4) . . . . ?
C50 C51 C52 N8 -140.9(4) . . . . ?
C51 N6 C47 C48 2.5(7) . . . . ?
C52 N8 C53 C54 -156.7(4) . . . . ?
C52 N8 C59 C60 -97.9(5) . . . . ?
C52 N8 C59 C64 84.1(5) . . . . ?
C53 N8 C52 C51 63.6(5) . . . . ?
C53 N8 C59 C60 35.3(6) . . . . ?
C53 N8 C59 C64 -142.7(4) . . . . ?
C53 C54 C55 C56 -176.4(5) . . . . ?
C54 N7 C58 C57 -0.1(7) . . . . ?
C54 C55 C56 C57 0.8(9) . . . . ?
C55 C56 C57 C58 -2.7(9) . . . . ?
C56 C57 C58 N7 2.4(8) . . . . ?
C58 N7 C54 C53 176.2(4) . . . . ?
C58 N7 C54 C55 -1.9(7) . . . . ?
C59 N8 C52 C51 -162.5(4) . . . . ?
C59 N8 C53 C54 70.1(5) . . . . ?
C59 C60 C61 C62 -2.1(9) . . . . ?
C59 C60 C61 C2A -170.7(7) . . . . ?
C59 C60 C61 C1B 160.5(9) . . . . ?
C60 C59 C64 O11 -177.5(4) . . . . ?
C60 C59 C64 C63 0.1(7) . . . . ?
C60 C61 C62 C63 1.7(9) . . . . ?
C60 C61 C2A C1A 177.9(13) . . . . ?
C60 C61 C2A C3A 57.4(10) . . . . ?
C60 C61 C2A C4A -63.0(12) . . . . ?
C60 C61 C1B C2B 135.4(15) . . . . ?
C60 C61 C1B C3B -101.4(12) . . . . ?
C60 C61 C1B C4B 21.4(18) . . . . ?
C61 C62 C63 C64 -0.4(8) . . . . ?
C61 C62 C63 C111 -178.8(5) . . . . ?
C62 C61 C2A C1A 10.5(17) . . . . ?
C62 C61 C2A C3A -110.0(10) . . . . ?
C62 C61 C2A C4A 129.6(11) . . . . ?
C62 C61 C1B C2B -61.1(17) . . . . ?
C62 C61 C1B C3B 62.0(12) . . . . ?
C62 C61 C1B C4B -175.2(12) . . . . ?
C62 C63 C64 O11 177.0(4) . . . . ?
C62 C63 C64 C59 -0.5(7) . . . . ?
C62 C63 C111 C68 98.8(5) . . . . ?
C62 C63 C111 C69 -22.1(7) . . . . ?
C62 C63 C111 C70 -143.9(5) . . . . ?
C64 O11 C71 C70 36.6(6) . . . . ?
C64 O11 C71 C72 -141.7(4) . . . . ?
C64 C59 C60 C61 1.2(8) . . . . ?
C64 C63 C111 C68 -79.6(5) . . . . ?
C64 C63 C111 C69 159.5(5) . . . . ?
C64 C63 C111 C70 37.7(6) . . . . ?
C70 C71 C72 N2 -173.6(4) . . . . ?
C70 C71 C72 C73 1.2(7) . . . . ?
C71 O11 C64 C59 143.4(4) . . . . ?
C71 O11 C64 C63 -34.2(6) . . . . ?
C71 C70 C75 C74 1.0(8) . . . . ?
C71 C70 C111 C63 -35.6(6) . . . . ?
C71 C70 C111 C68 81.5(5) . . . . ?
C71 C70 C111 C69 -157.5(5) . . . . ?
C71 C72 C73 C74 -0.3(7) . . . . ?
C72 N2 C46 C44 -168.6(4) . . . . ?
C72 C73 C74 C75 -0.3(8) . . . . ?
C72 C73 C74 C110 -177.4(5) . . . . ?
C73 C74 C75 C70 -0.1(8) . . . . ?
C73 C74 C110 C76 -4.7(8) . . . . ?
C73 C74 C110 C77 -126.8(5) . . . . ?
C73 C74 C110 C78 114.4(6) . . . . ?
C75 C70 C71 O11 -179.8(4) . . . . ?
C75 C70 C71 C72 -1.5(7) . . . . ?
C75 C70 C111 C63 144.3(5) . . . . ?
C75 C70 C111 C68 -98.6(6) . . . . ?
C75 C70 C111 C69 22.4(7) . . . . ?
C75 C74 C110 C76 178.3(5) . . . . ?
C75 C74 C110 C77 56.2(7) . . . . ?
C75 C74 C110 C78 -62.6(7) . . . . ?
C110 C74 C75 C70 177.1(5) . . . . ?
C111 C63 C64 O11 -4.5(7) . . . . ?
C111 C63 C64 C59 178.0(4) . . . . ?
C111 C70 C71 O11 0.1(7) . . . . ?
C111 C70 C71 C72 178.4(4) . . . . ?
C111 C70 C75 C74 -178.9(5) . . . . ?
C113 C22 C23 C24 -178.7(5) . . . . ?
C114 C24 C25 O10 -2.5(7) . . . . ?
C114 C24 C25 C20 178.5(4) . . . . ?
C114 C28 C29 O10 1.5(7) . . . . ?
C114 C28 C29 C30 179.0(4) . . . . ?
C114 C28 C33 C32 -180.0(5) . . . . ?
C115 C32 C33 C28 177.5(5) . . . . ?
C2A C61 C62 C63 168.6(8) . . . . ?
C1B C61 C62 C63 -163.3(8) . . . . ?
O12 Si1 C101 C79 -5.2(7) . . . . ?
O12 Si1 C101 C83 173.9(6) . . . . ?
O12 Si1 C102 C84 -126.8(8) . . . . ?
O12 Si1 C102 C88 56.2(8) . . . . ?
O12 Si1 C103 C89 155.9(5) . . . . ?
O12 Si1 C103 C93 -30.6(5) . . . . ?
C79 C80 C81 C82 -0.4(13) . . . . ?
C80 C79 C101 Si1 -177.9(6) . . . . ?
C80 C79 C101 C83 2.9(11) . . . . ?
C80 C81 C82 C83 2.9(13) . . . . ?
C81 C82 C83 C101 -2.7(13) . . . . ?
C82 C83 C101 Si1 -179.3(6) . . . . ?
C82 C83 C101 C79 -0.1(12) . . . . ?
C84 C85 C86 C87 7.8(18) . . . . ?
C85 C84 C102 Si1 178.1(9) . . . . ?
C85 C84 C102 C88 -4.8(17) . . . . ?
C85 C86 C87 C88 -8.6(16) . . . . ?
C86 C87 C88 C102 2.8(17) . . . . ?
C87 C88 C102 Si1 -178.9(9) . . . . ?
C87 C88 C102 C84 3.8(16) . . . . ?
C89 C90 C91 C92 -0.5(10) . . . . ?
C90 C89 C103 Si1 173.0(5) . . . . ?
C90 C89 C103 C93 -0.7(9) . . . . ?
C90 C91 C92 C93 -0.2(10) . . . . ?
C91 C92 C93 C103 0.5(10) . . . . ?
C92 C93 C103 Si1 -174.1(5) . . . . ?
C92 C93 C103 C89 -0.1(9) . . . . ?
C101 Si1 C102 C84 -2.1(9) . . . . ?
C101 Si1 C102 C88 -179.1(7) . . . . ?
C101 Si1 C103 C89 34.0(6) . . . . ?
C101 Si1 C103 C93 -152.5(5) . . . . ?
C101 C79 C80 C81 -2.6(12) . . . . ?
C102 Si1 C101 C79 -128.7(6) . . . . ?
C102 Si1 C101 C83 50.5(7) . . . . ?
C102 Si1 C103 C89 -87.6(6) . . . . ?
C102 Si1 C103 C93 85.9(5) . . . . ?
C102 C84 C85 C86 -1(2) . . . . ?
C103 Si1 C101 C79 111.7(6) . . . . ?
C103 Si1 C101 C83 -69.1(7) . . . . ?
C103 Si1 C102 C84 120.9(8) . . . . ?
C103 Si1 C102 C88 -56.0(8) . . . . ?
C103 C89 C90 C91 1.0(10) . . . . ?
