#------------------------------------------------------------------------------
#$Date: 2019-11-23 17:49:54 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234298 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/48/7124858.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_7124858
loop_
_publ_author_name
'Elsayed Moussa, M.'
'Attenberger, B.'
'Peresypkina, E. V.'
'Fleischmann, M.'
'Balázs, G'
'Scheer, M.'
_publ_section_title
;
 Facile synthesis of one-dimensional organometallic-organic hybrid
 polymers based on a diphosphorus complex and flexible bipyridyl linkers.
;
_journal_issue                   65
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10004
_journal_page_last               10007
_journal_paper_doi               10.1039/c6cc05224j
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety
'C52 H44 Cu2 Mo4 N4 O8 P4, 2(B F4), 0.6(C2 H3 N), 1.98(C H2 Cl2)'
_chemical_formula_sum
'C55.18 H49.76 B2 Cl3.96 Cu2 F8 Mo4 N4.6 O8 P4'
_chemical_formula_weight         1854.04
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-02-19
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-06-21 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   13.2466(4)
_cell_length_b                   13.2466(4)
_cell_length_c                   38.4491(11)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    123.0(2)
_cell_measurement_theta_max      73.2860
_cell_measurement_theta_min      3.4200
_cell_volume                     5842.9(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -68.00   25.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.3256   57.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega   37.00   99.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000    0.0000 62

#__ type_ start__ end____ width___ exp.time_
  3 omega   68.00  178.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   15.0000   60.0000 110

#__ type_ start__ end____ width___ exp.time_
  4 omega   36.00   99.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000   60.0000 63

#__ type_ start__ end____ width___ exp.time_
  5 omega -113.00  -20.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.3256  -57.0000 -150.0000 93

#__ type_ start__ end____ width___ exp.time_
  6 omega   22.00  115.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       44.3256   37.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00  121.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
  8 omega   68.00   83.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   15.0000 -180.0000 15
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0301613000
_diffrn_orient_matrix_UB_12      -0.0461029000
_diffrn_orient_matrix_UB_13      0.0375233000
_diffrn_orient_matrix_UB_21      -0.1237436000
_diffrn_orient_matrix_UB_22      -0.0914134000
_diffrn_orient_matrix_UB_23      -0.0117355000
_diffrn_orient_matrix_UB_31      0.0427382000
_diffrn_orient_matrix_UB_32      -0.0868099000
_diffrn_orient_matrix_UB_33      -0.0075395000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            22529
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.141
_diffrn_reflns_theta_min         3.448
_diffrn_source                   'micro-focus X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.311
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       plate
_exptl_crystal_F_000             2737
_exptl_crystal_size_max          0.1616
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.0353
_refine_diff_density_max         1.203
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.171
_refine_ls_abs_structure_details
;
 Flack x determined using 1890 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         7682
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0636
_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)+(0.1287P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.1851
_reflns_Friedel_coverage         0.730
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.939
_reflns_number_gt                5859
_reflns_number_total             7682
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc05224j2.cif
_cod_data_source_block           ems_194_hp_abs
_cod_original_cell_volume        5842.9(4)
_cod_original_formula_sum
'C55.18 H49.76 B2 Cl3.96 Cu2 F8 Mo4 N4.60 O8 P4'
_cod_database_code               7124858
_chemical_oxdiff_formula         C55.2H49.8B2Cl4Cu2F8Mo4N4.6O8P4
_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.
;
_reflns_odcompleteness_completeness 99.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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
 Cl1-C101 = Cl2-C101
 1.72 with sigma of 0.02
 Cl3-C102 = Cl4-C102
 1.72 with sigma of 0.02
 Cl6-C103 = Cl7_$1-C104_$1 = Cl8_$1-C104_$1 = Cl5-C103
 1.72 with sigma of 0.02
 Cl9-C105 = Cl10-C105
 1.72 with sigma of 0.02
 N100-C200
 1.15 with sigma of 0.02
 C201-C200
 1.5 with sigma of 0.02
 Cl11-C106 = Cl12-C106
 1.72 with sigma of 0.02
 Cl2-Cl1
 2.92 with sigma of 0.04
 Cl7-Cl8
 2.92 with sigma of 0.04
 Cl3-Cl4
 2.92 with sigma of 0.04
 Cl6-Cl5
 2.92 with sigma of 0.04
 Cl10-Cl9
 2.92 with sigma of 0.04
 Cl12-Cl11
 2.92 with sigma of 0.04
3. Rigid bond restraints
 C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uiso(B1) = Uiso(B2)
Uiso(C201) = Uiso(C200) = Uiso(N100)
Uiso(C105) = Uiso(C106)
Uiso(C102) = Uiso(C101)
Uiso(Cl10) = Uiso(Cl9)
Uiso(Cl11) = Uiso(Cl12)
5. Others
 Fixed Sof: F3(0.5) F4(0.5) B1(0.5) F5(0.5) F6(0.5) B2(0.5) N100(0.3)
 C200(0.3) C201(0.3) H20C(0.3) H20D(0.3) H20E(0.3) Cl11(0.1) Cl12(0.1)
 C106(0.1) H10A(0.1) H10B(0.1) Cl7(0.23) Cl8(0.23) C104(0.23) H10C(0.23)
 H10D(0.23) Cl5(0.28) Cl6(0.28) C103(0.28) H10E(0.28) H10F(0.28) Cl9(0.1)
 Cl10(0.1) C105(0.1) H10G(0.1) H10H(0.1) Cl1(0.13) Cl2(0.13) C101(0.13)
 H10I(0.13) H10J(0.13) Cl3(0.15) Cl4(0.15) C102(0.15) H10K(0.15) H10L(0.15)
6.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C106(H10A,H10B), C104(H10C,H10D), C103(H10E,
 H10F), C105(H10G,H10H), C101(H10I,H10J), C102(H10K,H10L)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C22(H22), C23(H23),
  C25(H25), C26(H26)
6.c Idealised Me refined as rotating group:
 C201(H20C,H20D,H20E)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_original_sample_id ems_194
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
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 0.49220(12) 0.60069(11) 0.59253(2) 0.0666(4) Uani 1 1 d . . . . .
Mo2 Mo 0.65053(11) 0.49784(9) 0.58840(2) 0.0615(3) Uani 1 1 d . . . . .
Cu1 Cu 0.38042(19) 0.38042(19) 0.5000 0.0503(5) Uani 1 2 d S T P . .
Cu2 Cu 0.73974(19) 0.73974(19) 0.5000 0.0494(5) Uani 1 2 d S T P . .
P1 P 0.4970(3) 0.4661(3) 0.54683(6) 0.0508(7) Uani 1 1 d . . . . .
P2 P 0.6347(3) 0.6367(3) 0.54708(7) 0.0507(7) Uani 1 1 d . . . . .
O1 O 0.2886(14) 0.3489(13) 0.6113(3) 0.103(4) Uani 1 1 d . . . . .
O2 O 0.3340(11) 0.6264(11) 0.5367(3) 0.087(3) Uani 1 1 d . . . . .
O3 O 0.8560(15) 0.7461(12) 0.6054(4) 0.118(5) Uani 1 1 d . . . . .
O4 O 0.7862(14) 0.4850(12) 0.5237(3) 0.100(4) Uani 1 1 d . . . . .
N1 N 0.2170(9) 0.3540(9) 0.5090(3) 0.054(2) Uani 1 1 d . . . . .
N2 N 0.9014(10) 0.7570(10) 0.4976(3) 0.057(2) Uani 1 1 d . . . . .
C1 C 0.360(2) 0.438(2) 0.6033(4) 0.089(6) Uani 1 1 d . . . . .
C2 C 0.3925(14) 0.6151(13) 0.5560(4) 0.068(3) Uani 1 1 d . . . . .
C3 C 0.519(2) 0.7799(18) 0.6106(4) 0.107(5) Uani 1 1 d . U . . .
H3 H 0.5122 0.8302 0.5951 0.129 Uiso 1 1 calc R . . . .
C4 C 0.624(2) 0.7815(15) 0.6186(4) 0.097(5) Uani 1 1 d . U . . .
H4 H 0.6965 0.8304 0.6087 0.116 Uiso 1 1 calc R . . . .
C5 C 0.599(2) 0.6978(17) 0.6434(3) 0.102(5) Uani 1 1 d . U . . .
H5 H 0.6521 0.6798 0.6537 0.122 Uiso 1 1 calc R . . . .
C6 C 0.480(3) 0.645(2) 0.6503(4) 0.118(6) Uani 1 1 d . U . . .
H6 H 0.4420 0.5866 0.6667 0.142 Uiso 1 1 calc R . . . .
C7 C 0.425(3) 0.691(2) 0.6296(4) 0.115(5) Uani 1 1 d . U . . .
H7 H 0.3462 0.6686 0.6287 0.139 Uiso 1 1 calc R . . . .
C8 C 0.780(2) 0.6570(17) 0.5983(4) 0.093(6) Uani 1 1 d . . . . .
C9 C 0.7354(16) 0.4895(13) 0.5473(4) 0.073(4) Uani 1 1 d . . . . .
C10 C 0.7230(18) 0.4079(15) 0.6226(4) 0.091(6) Uani 1 1 d . . . . .
H10 H 0.8014 0.4294 0.6215 0.109 Uiso 1 1 calc R . . . .
C11 C 0.6308(17) 0.3184(13) 0.6015(4) 0.075(4) Uani 1 1 d . . . . .
H11 H 0.6377 0.2726 0.5844 0.090 Uiso 1 1 calc R . . . .
C12 C 0.5265(18) 0.3163(13) 0.6129(3) 0.078(5) Uani 1 1 d . . . . .
H12 H 0.4524 0.2684 0.6038 0.094 Uiso 1 1 calc R . . . .
C13 C 0.553(2) 0.3976(17) 0.6398(3) 0.093(6) Uani 1 1 d . . . . .
H13 H 0.5008 0.4109 0.6522 0.112 Uiso 1 1 calc R . . . .
C14 C 0.676(2) 0.4556(15) 0.6445(4) 0.105(7) Uani 1 1 d . . . . .
H14 H 0.7180 0.5164 0.6599 0.126 Uiso 1 1 calc R . . . .
C15 C 0.1713(11) 0.4105(12) 0.4932(3) 0.058(3) Uani 1 1 d . . . . .
H15 H 0.2120 0.4588 0.4747 0.070 Uiso 1 1 calc R . . . .
C16 C 0.0694(13) 0.4021(12) 0.5024(3) 0.060(3) Uani 1 1 d . . . . .
H16 H 0.0434 0.4466 0.4909 0.073 Uiso 1 1 calc R . . . .
C17 C 0.0015(12) 0.3256(12) 0.5295(3) 0.055(3) Uani 1 1 d . . . . .
C18 C 0.0462(12) 0.2633(12) 0.5453(3) 0.060(3) Uani 1 1 d . . . . .
H18 H 0.0032 0.2089 0.5623 0.072 Uiso 1 1 calc R . . . .
C19 C 0.1555(13) 0.2813(12) 0.5358(4) 0.062(3) Uani 1 1 d . . . . .
H19 H 0.1872 0.2430 0.5480 0.074 Uiso 1 1 calc R . . . .
C20 C -0.1170(13) 0.3081(13) 0.5391(4) 0.067(3) Uani 1 1 d . . . . .
H20A H -0.1112 0.3835 0.5424 0.080 Uiso 1 1 calc R . . . .
H20B H -0.1421 0.2660 0.5610 0.080 Uiso 1 1 calc R . . . .
C21 C -0.2086(13) 0.2396(12) 0.5107(4) 0.064(3) Uani 1 1 d . . . . .
H21A H -0.2827 0.2323 0.5172 0.076 Uiso 1 1 calc R . . . .
H21B H -0.1841 0.2817 0.4889 0.076 Uiso 1 1 calc R . . . .
C22 C 0.9859(11) 0.8275(12) 0.5191(3) 0.056(3) Uani 1 1 d . . . . .
H22 H 0.9712 0.8706 0.5353 0.067 Uiso 1 1 calc R . . . .
C23 C 1.0968(13) 0.8389(12) 0.5179(3) 0.062(3) Uani 1 1 d . . . . .
H23 H 1.1539 0.8883 0.5335 0.074 Uiso 1 1 calc R . . . .
C24 C 1.1219(12) 0.7772(11) 0.4937(3) 0.056(3) Uani 1 1 d . . . . .
C25 C 1.0305(13) 0.7008(13) 0.4722(3) 0.065(3) Uani 1 1 d . . . . .
H25 H 1.0414 0.6539 0.4565 0.078 Uiso 1 1 calc R . . . .
C26 C 0.9260(13) 0.6954(13) 0.4744(3) 0.061(3) Uani 1 1 d . . . . .
H26 H 0.8676 0.6466 0.4590 0.073 Uiso 1 1 calc R . . . .
F1 F 0.3521(13) 1.0421(12) 0.5818(3) 0.122(4) Uani 1 1 d . . . . .
F2 F 0.3711(14) 0.8844(10) 0.5694(2) 0.128(5) Uani 1 1 d . . . . .
F3 F 0.521(3) 1.028(3) 0.6053(14) 0.152(16) Uani 0.5 1 d . . . A 5
F4 F 0.346(3) 0.921(3) 0.6221(12) 0.099(10) Uani 0.5 1 d . . . A 5
B1 B 0.401(4) 0.991(3) 0.5898(11) 0.060(5) Uiso 0.5 1 d . . . A 5
F5 F 0.509(2) 1.056(3) 0.5778(10) 0.134(13) Uani 0.5 1 d . . . A 6
F6 F 0.405(4) 0.970(5) 0.6235(12) 0.131(16) Uani 0.5 1 d . . . A 6
B2 B 0.402(4) 0.966(3) 0.5935(11) 0.060(5) Uiso 0.5 1 d . . . A 6
N100 N 0.281(3) 0.379(3) 0.7057(10) 0.055(5) Uiso 0.3 1 d D . . B -9
C200 C 0.186(3) 0.328(4) 0.6979(11) 0.055(5) Uiso 0.3 1 d D . . B -9
C201 C 0.077(3) 0.336(4) 0.6893(11) 0.055(5) Uiso 0.3 1 d D . . B -9
H20C H 0.0902 0.3811 0.6684 0.082 Uiso 0.3 1 calc GR . . B -9
H20D H 0.0607 0.3737 0.7081 0.082 Uiso 0.3 1 calc GR . . B -9
H20E H 0.0117 0.2594 0.6859 0.082 Uiso 0.3 1 calc GR . . B -9
Cl11 Cl 0.001(3) 0.237(3) 0.6779(9) 0.079(7) Uiso 0.1 1 d D . . C -7
Cl12 Cl 0.239(4) 0.356(4) 0.7027(13) 0.079(7) Uiso 0.1 1 d D . . C -7
C106 C 0.131(5) 0.366(5) 0.681(3) 0.053(19) Uiso 0.1 1 d D . . C -7
H10A H 0.1581 0.3955 0.6577 0.063 Uiso 0.1 1 calc R . . C -7
H10B H 0.1172 0.4231 0.6929 0.063 Uiso 0.1 1 calc R . . C -7
Cl7 Cl 0.0163(17) 0.643(2) 0.5946(5) 0.101(7) Uani 0.23 1 d D . . D 5
Cl8 Cl 0.1282(12) 0.5183(10) 0.6131(4) 0.070(4) Uani 0.23 1 d D . . D 5
C104 C 0.128(4) 0.619(4) 0.5847(10) 0.035(11) Uiso 0.23 1 d D . . D 5
H10C H 0.2013 0.6912 0.5862 0.042 Uiso 0.23 1 calc R . . D 5
H10D H 0.1184 0.5897 0.5611 0.042 Uiso 0.23 1 calc R . . D 5
Cl5 Cl 0.0552(10) 0.6673(12) 0.6442(2) 0.062(3) Uani 0.28 1 d D . . E -4
Cl6 Cl 0.0892(16) 0.5853(14) 0.5779(5) 0.095(6) Uani 0.28 1 d D . . E -4
C103 C 0.101(4) 0.700(3) 0.6016(7) 0.050(9) Uiso 0.28 1 d D . . E -4
H10E H 0.0557 0.7296 0.5903 0.060 Uiso 0.28 1 calc R . . E -4
H10F H 0.1819 0.7617 0.6015 0.060 Uiso 0.28 1 calc R . . E -4
Cl9 Cl 0.081(4) 0.394(5) 0.6551(14) 0.111(11) Uiso 0.1 1 d D . . F -6
Cl10 Cl -0.155(5) 0.202(5) 0.6393(16) 0.111(11) Uiso 0.1 1 d D . . F -6
C105 C -0.029(6) 0.322(8) 0.6256(17) 0.053(19) Uiso 0.1 1 d D . . F -6
H10G H 0.0025 0.2970 0.6067 0.063 Uiso 0.1 1 calc R . . F -6
H10H H -0.0484 0.3773 0.6160 0.063 Uiso 0.1 1 calc R . . F -6
Cl1 Cl 0.151(4) 0.054(4) 0.6548(11) 0.124(14) Uiso 0.13 1 d D . . G 1
Cl2 Cl 0.008(3) 0.026(2) 0.5946(7) 0.064(6) Uiso 0.13 1 d D . . G 1
C101 C 0.099(7) -0.012(7) 0.6153(15) 0.052(13) Uiso 0.13 1 d D . . G 1
H10I H 0.0576 -0.0956 0.6187 0.063 Uiso 0.13 1 calc R . . G 1
H10J H 0.1649 0.0073 0.6002 0.063 Uiso 0.13 1 calc R . . G 1
Cl3 Cl 0.061(3) 0.037(3) 0.5961(7) 0.087(8) Uiso 0.15 1 d D . . H -2
Cl4 Cl 0.090(3) -0.071(3) 0.6565(8) 0.097(8) Uiso 0.15 1 d D . . H -2
C102 C 0.154(4) 0.048(5) 0.6295(14) 0.052(13) Uiso 0.15 1 d D . . H -2
H10K H 0.2248 0.0553 0.6198 0.063 Uiso 0.15 1 calc R . . H -2
H10L H 0.1751 0.1179 0.6429 0.063 Uiso 0.15 1 calc R . . H -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8 -7 -4 0.0577 7.9503 -6.5388 -3.8520 -0.0829 -0.3409 0.9365
-1 0 -25 0.0131 -0.5730 0.3580 -24.9232 -0.9344 0.3307 0.1323
1 -1 25 0.0194 0.8394 -0.6917 24.8433 0.9388 -0.3322 -0.0914
6 -8 5 0.0421 6.4058 -7.9251 5.0367 0.3612 -0.1273 0.9238
7 1 0 0.0505 7.0755 0.6878 0.4909 -0.2267 -0.9442 0.2390
1 7 4 0.0880 0.8475 6.8868 4.1569 -0.1871 -0.7832 -0.5930
-7 7 4 0.0568 -7.3599 7.2900 4.3108 0.0477 0.1938 -0.9799
-7 -1 -1 0.0657 -6.6914 -1.3226 -0.8691 0.2302 0.9591 -0.1646
-1 -7 -4 0.0853 -1.0449 -6.7723 -4.0901 0.1903 0.7964 0.5741
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
P1 Mo1 Mo2 51.49(8) . .
P2 Mo1 Mo2 53.60(7) . .
P2 Mo1 P1 49.41(11) . .
C1 Mo1 Mo2 87.3(5) . .
C1 Mo1 P1 72.7(4) . .
C1 Mo1 P2 121.7(4) . .
C1 Mo1 C3 129.4(8) . .
C1 Mo1 C4 142.9(6) . .
C1 Mo1 C5 111.7(7) . .
C1 Mo1 C6 86.8(8) . .
C1 Mo1 C7 94.3(8) . .
C2 Mo1 Mo2 130.2(4) . .
C2 Mo1 P1 80.2(4) . .
C2 Mo1 P2 87.8(4) . .
C2 Mo1 C1 89.3(7) . .
C2 Mo1 C3 83.3(7) . .
C2 Mo1 C4 112.8(6) . .
C2 Mo1 C5 140.3(6) . .
C2 Mo1 C6 121.1(8) . .
C2 Mo1 C7 86.5(7) . .
C3 Mo1 Mo2 133.7(7) . .
C3 Mo1 P1 152.2(5) . .
C3 Mo1 P2 108.0(6) . .
C3 Mo1 C4 35.1(8) . .
C3 Mo1 C5 57.2(7) . .
C4 Mo1 Mo2 98.7(6) . .
C4 Mo1 P1 137.9(6) . .
C4 Mo1 P2 89.9(6) . .
C4 Mo1 C5 33.6(6) . .
C5 Mo1 Mo2 85.7(5) . .
C5 Mo1 P1 137.2(6) . .
C5 Mo1 P2 106.8(6) . .
C6 Mo1 Mo2 108.3(7) . .
C6 Mo1 P1 150.8(6) . .
C6 Mo1 P2 141.2(8) . .
C6 Mo1 C3 56.6(7) . .
C6 Mo1 C4 56.5(8) . .
C6 Mo1 C5 34.4(9) . .
C7 Mo1 Mo2 143.3(6) . .
C7 Mo1 P1 161.4(8) . .
C7 Mo1 P2 143.4(7) . .
C7 Mo1 C3 35.5(8) . .
C7 Mo1 C4 59.6(9) . .
C7 Mo1 C5 59.6(9) . .
C7 Mo1 C6 35.5(8) . .
P1 Mo2 Mo1 53.76(7) . .
P1 Mo2 P2 49.39(11) . .
P2 Mo2 Mo1 51.24(8) . .
C8 Mo2 Mo1 86.3(6) . .
C8 Mo2 P1 120.7(4) . .
C8 Mo2 P2 71.8(4) . .
C8 Mo2 C10 94.5(6) . .
C8 Mo2 C11 130.2(7) . .
C8 Mo2 C12 144.2(6) . .
C8 Mo2 C13 112.0(7) . .
C8 Mo2 C14 85.7(7) . .
C9 Mo2 Mo1 127.6(4) . .
C9 Mo2 P1 85.1(5) . .
C9 Mo2 P2 78.1(4) . .
C9 Mo2 C8 90.0(8) . .
C9 Mo2 C10 91.8(7) . .
C9 Mo2 C11 83.8(6) . .
C9 Mo2 C12 113.2(6) . .
C9 Mo2 C13 143.2(6) . .
C9 Mo2 C14 125.5(8) . .
C10 Mo2 Mo1 140.6(5) . .
C10 Mo2 P1 144.6(5) . .
C10 Mo2 P2 162.8(5) . .
C10 Mo2 C11 36.8(6) . .
C10 Mo2 C12 59.4(7) . .
C10 Mo2 C13 58.6(8) . .
C10 Mo2 C14 34.9(7) . .
C11 Mo2 Mo1 134.8(5) . .
C11 Mo2 P1 107.9(4) . .
C11 Mo2 P2 151.7(4) . .
C11 Mo2 C12 36.0(7) . .
C11 Mo2 C13 59.5(6) . .
C12 Mo2 Mo1 98.9(5) . .
C12 Mo2 P1 89.4(4) . .
C12 Mo2 P2 137.5(5) . .
C12 Mo2 C13 34.8(5) . .
C13 Mo2 Mo1 84.5(5) . .
C13 Mo2 P1 106.0(6) . .
C13 Mo2 P2 135.7(5) . .
C14 Mo2 Mo1 106.3(6) . .
C14 Mo2 P1 141.4(7) . .
C14 Mo2 P2 147.9(5) . .
C14 Mo2 C11 60.0(6) . .
C14 Mo2 C12 58.8(6) . .
C14 Mo2 C13 35.4(8) . .
P1 Cu1 P1 107.75(19) 4_556 .
N1 Cu1 P1 112.2(3) 4_556 .
N1 Cu1 P1 110.4(3) . .
N1 Cu1 P1 110.4(3) 4_556 4_556
N1 Cu1 P1 112.2(3) . 4_556
N1 Cu1 N1 104.0(6) 4_556 .
P2 Cu2 P2 105.4(2) . 4_556
N2 Cu2 P2 108.0(3) . 4_556
N2 Cu2 P2 113.3(3) . .
N2 Cu2 P2 113.3(3) 4_556 4_556
N2 Cu2 P2 108.0(3) 4_556 .
N2 Cu2 N2 108.9(7) . 4_556
Mo2 P1 Mo1 74.75(9) . .
Cu1 P1 Mo1 130.72(14) . .
Cu1 P1 Mo2 154.27(14) . .
P2 P1 Mo1 63.07(12) . .
P2 P1 Mo2 66.95(13) . .
P2 P1 Cu1 123.70(16) . .
Mo1 P2 Mo2 75.16(9) . .
Cu2 P2 Mo1 150.32(13) . .
Cu2 P2 Mo2 133.75(14) . .
P1 P2 Mo1 67.52(13) . .
P1 P2 Mo2 63.66(11) . .
P1 P2 Cu2 126.17(17) . .
C15 N1 Cu1 124.8(8) . .
C15 N1 C19 117.7(10) . .
C19 N1 Cu1 117.1(8) . .
C22 N2 Cu2 121.4(8) . .
C22 N2 C26 117.5(11) . .
C26 N2 Cu2 121.1(9) . .
O1 C1 Mo1 176.0(15) . .
O2 C2 Mo1 175.8(12) . .
Mo1 C3 H3 121.2 . .
C4 C3 Mo1 74.0(9) . .
C4 C3 H3 124.7 . .
C7 C3 Mo1 71.6(10) . .
C7 C3 H3 124.7 . .
C7 C3 C4 110.6(19) . .
Mo1 C4 H4 121.0 . .
C3 C4 Mo1 70.8(11) . .
C3 C4 H4 126.2 . .
C5 C4 Mo1 73.8(11) . .
C5 C4 C3 108(2) . .
C5 C4 H4 126.2 . .
Mo1 C5 H5 122.0 . .
C4 C5 Mo1 72.6(10) . .
C4 C5 H5 126.7 . .
C4 C5 C6 107(2) . .
C6 C5 Mo1 70.5(11) . .
C6 C5 H5 126.7 . .
Mo1 C6 H6 120.9 . .
C5 C6 Mo1 75.1(9) . .
C5 C6 H6 123.8 . .
C5 C6 C7 112(2) . .
C7 C6 Mo1 71.7(8) . .
C7 C6 H6 123.8 . .
Mo1 C7 H7 118.1 . .
C3 C7 Mo1 72.9(9) . .
C3 C7 H7 128.7 . .
C6 C7 Mo1 72.8(10) . .
C6 C7 C3 103(2) . .
C6 C7 H7 128.7 . .
O3 C8 Mo2 176.4(14) . .
O4 C9 Mo2 179.0(14) . .
Mo2 C10 H10 120.6 . .
C11 C10 Mo2 72.7(7) . .
C11 C10 H10 125.4 . .
C14 C10 Mo2 72.9(8) . .
C14 C10 H10 125.4 . .
C14 C10 C11 109.1(19) . .
Mo2 C11 H11 121.3 . .
C10 C11 Mo2 70.5(7) . .
C10 C11 H11 127.7 . .
C12 C11 Mo2 72.5(8) . .
C12 C11 C10 104.7(15) . .
C12 C11 H11 127.7 . .
Mo2 C12 H12 120.8 . .
C11 C12 Mo2 71.4(9) . .
C11 C12 H12 125.1 . .
C13 C12 Mo2 74.3(10) . .
C13 C12 C11 109.7(18) . .
C13 C12 H12 125.1 . .
Mo2 C13 H13 124.7 . .
C12 C13 Mo2 71.0(9) . .
C12 C13 H13 126.6 . .
C12 C13 C14 106.9(19) . .
C14 C13 Mo2 69.4(10) . .
C14 C13 H13 126.6 . .
Mo2 C14 H14 119.1 . .
C10 C14 Mo2 72.2(8) . .
C10 C14 C13 109.5(15) . .
C10 C14 H14 125.3 . .
C13 C14 Mo2 75.2(8) . .
C13 C14 H14 125.3 . .
N1 C15 H15 118.1 . .
N1 C15 C16 123.9(11) . .
C16 C15 H15 118.1 . .
C15 C16 H16 119.9 . .
C15 C16 C17 120.3(11) . .
C17 C16 H16 119.9 . .
C16 C17 C20 121.9(11) . .
C18 C17 C16 116.3(11) . .
C18 C17 C20 121.7(12) . .
C17 C18 H18 119.8 . .
C17 C18 C19 120.4(12) . .
C19 C18 H18 119.8 . .
N1 C19 C18 121.3(11) . .
N1 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
C17 C20 H20A 109.3 . .
C17 C20 H20B 109.3 . .
C17 C20 C21 111.5(11) . .
H20A C20 H20B 108.0 . .
C21 C20 H20A 109.3 . .
C21 C20 H20B 109.3 . .
C20 C21 H21A 109.6 . .
C20 C21 H21B 109.6 . .
H21A C21 H21B 108.1 . .
C24 C21 C20 110.5(10) 4_446 .
C24 C21 H21A 109.6 4_446 .
C24 C21 H21B 109.6 4_446 .
N2 C22 H22 119.1 . .
N2 C22 C23 121.8(12) . .
C23 C22 H22 119.1 . .
C22 C23 H23 119.8 . .
C24 C23 C22 120.5(13) . .
C24 C23 H23 119.8 . .
C23 C24 C21 123.4(13) . 4_666
C23 C24 C25 116.6(12) . .
C25 C24 C21 120.0(12) . 4_666
C24 C25 H25 120.1 . .
C26 C25 C24 119.7(12) . .
C26 C25 H25 120.1 . .
N2 C26 H26 118.1 . .
C25 C26 N2 123.8(13) . .
C25 C26 H26 118.1 . .
F1 B1 F2 116(3) . .
F1 B1 F3 134(3) . .
F1 B1 F4 109(4) . .
F2 B1 F3 104(3) . .
F2 B1 F4 92(3) . .
F4 B1 F3 89(3) . .
F2 B2 F1 106(3) . .
F2 B2 F5 99(3) . .
F5 B2 F1 85(3) . .
F6 B2 F1 107(4) . .
F6 B2 F2 136(4) . .
F6 B2 F5 112(4) . .
N100 C200 C201 145(4) . .
C200 C201 H20C 109.5 . .
C200 C201 H20D 109.5 . .
C200 C201 H20E 109.5 . .
H20C C201 H20D 109.5 . .
H20C C201 H20E 109.5 . .
H20D C201 H20E 109.5 . .
Cl11 C106 H10A 108.6 . .
Cl11 C106 H10B 108.6 . .
Cl12 C106 Cl11 115(3) . .
Cl12 C106 H10A 108.6 . .
Cl12 C106 H10B 108.6 . .
H10A C106 H10B 107.6 . .
Cl7 C104 Cl8 110.2(18) . .
Cl7 C104 H10C 109.6 . .
Cl7 C104 H10D 109.6 . .
Cl8 C104 H10C 109.6 . .
Cl8 C104 H10D 109.6 . .
H10C C104 H10D 108.1 . .
Cl5 C103 H10E 108.6 . .
Cl5 C103 H10F 108.6 . .
Cl6 C103 Cl5 114.8(18) . .
Cl6 C103 H10E 108.6 . .
Cl6 C103 H10F 108.6 . .
H10E C103 H10F 107.5 . .
Cl9 C105 Cl10 118(4) . .
Cl9 C105 H10G 107.7 . .
Cl9 C105 H10H 107.7 . .
Cl10 C105 H10G 107.7 . .
Cl10 C105 H10H 107.7 . .
H10G C105 H10H 107.1 . .
Cl1 C101 Cl2 115(3) . .
Cl1 C101 H10I 108.5 . .
Cl1 C101 H10J 108.5 . .
Cl2 C101 H10I 108.5 . .
Cl2 C101 H10J 108.5 . .
H10I C101 H10J 107.5 . .
Cl3 C102 H10K 109.3 . .
Cl3 C102 H10L 109.3 . .
Cl4 C102 Cl3 112(3) . .
Cl4 C102 H10K 109.3 . .
Cl4 C102 H10L 109.3 . .
H10K C102 H10L 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo2 3.0229(16) .
Mo1 P1 2.527(3) .
Mo1 P2 2.438(3) .
Mo1 C1 2.03(3) .
Mo1 C2 2.002(15) .
Mo1 C3 2.326(16) .
Mo1 C4 2.367(17) .
Mo1 C5 2.382(18) .
Mo1 C6 2.323(15) .
Mo1 C7 2.309(14) .
Mo2 P1 2.452(3) .
Mo2 P2 2.517(3) .
Mo2 C8 1.98(2) .
Mo2 C9 1.974(18) .
Mo2 C10 2.284(11) .
Mo2 C11 2.313(13) .
Mo2 C12 2.327(15) .
Mo2 C13 2.369(17) .
Mo2 C14 2.294(13) .
Cu1 P1 2.272(3) 4_556
Cu1 P1 2.272(3) .
Cu1 N1 2.043(10) 4_556
Cu1 N1 2.043(10) .
Cu2 P2 2.275(3) 4_556
Cu2 P2 2.275(3) .
Cu2 N2 2.039(11) .
Cu2 N2 2.039(11) 4_556
P1 P2 2.077(5) .
O1 C1 1.12(3) .
O2 C2 1.135(17) .
O3 C8 1.14(2) .
O4 C9 1.149(19) .
N1 C15 1.322(16) .
N1 C19 1.367(16) .
N2 C22 1.326(17) .
N2 C26 1.356(15) .
C3 H3 0.9300 .
C3 C4 1.42(3) .
C3 C7 1.41(3) .
C4 H4 0.9300 .
C4 C5 1.37(2) .
C5 H5 0.9300 .
C5 C6 1.39(4) .
C6 H6 0.9300 .
C6 C7 1.41(3) .
C7 H7 0.9300 .
C10 H10 0.9300 .
C10 C11 1.45(2) .
C10 C14 1.37(3) .
C11 H11 0.9300 .
C11 C12 1.44(3) .
C12 H12 0.9300 .
C12 C13 1.40(2) .
C13 H13 0.9300 .
C13 C14 1.42(3) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C15 C16 1.344(19) .
C16 H16 0.9300 .
C16 C17 1.418(18) .
C17 C18 1.374(17) .
C17 C20 1.513(18) .
C18 H18 0.9300 .
C18 C19 1.393(19) .
C19 H19 0.9300 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 C21 1.55(2) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 C24 1.484(19) 4_446
C22 H22 0.9300 .
C22 C23 1.400(19) .
C23 H23 0.9300 .
C23 C24 1.384(18) .
C24 C21 1.484(19) 4_666
C24 C25 1.395(19) .
C25 H25 0.9300 .
C25 C26 1.352(19) .
C26 H26 0.9300 .
F1 B1 1.19(4) .
F1 B2 1.52(4) .
F2 B1 1.49(4) .
F2 B2 1.33(4) .
F3 B1 1.53(5) .
F4 B1 1.50(6) .
F5 B2 1.45(5) .
F6 B2 1.15(6) .
N100 C200 1.13(3) .
C200 C201 1.54(3) .
C201 H20C 0.9600 .
C201 H20D 0.9600 .
C201 H20E 0.9600 .
Cl11 C106 1.72(3) .
Cl12 C106 1.72(3) .
C106 H10A 0.9700 .
C106 H10B 0.9700 .
Cl7 C104 1.71(2) .
Cl8 C104 1.72(2) .
C104 H10C 0.9700 .
C104 H10D 0.9700 .
Cl5 C103 1.73(2) .
Cl6 C103 1.71(2) .
C103 H10E 0.9700 .
C103 H10F 0.9700 .
Cl9 C105 1.71(3) .
Cl10 C105 1.72(3) .
C105 H10G 0.9700 .
C105 H10H 0.9700 .
Cl1 C101 1.71(3) .
Cl2 C101 1.72(3) .
C101 H10I 0.9700 .
C101 H10J 0.9700 .
Cl3 C102 1.73(3) .
Cl4 C102 1.72(3) .
C102 H10K 0.9700 .
C102 H10L 0.9700 .
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_4
Mo1 C3 C4 C5 -65.1(10) . .
Mo1 C3 C7 C6 67.3(11) . .
Mo1 C4 C5 C6 -62.6(12) . .
Mo1 C5 C6 C7 -62.5(13) . .
Mo1 C6 C7 C3 -67.4(10) . .
Mo2 C10 C11 C12 -65.0(9) . .
Mo2 C10 C14 C13 66.5(10) . .
Mo2 C11 C12 C13 -64.9(10) . .
Mo2 C12 C13 C14 -60.4(10) . .
Mo2 C13 C14 C10 -64.6(10) . .
Cu1 N1 C15 C16 -171.7(11) . .
Cu1 N1 C19 C18 176.2(11) . .
Cu2 N2 C22 C23 179.2(10) . .
Cu2 N2 C26 C25 -178.2(12) . .
N1 C15 C16 C17 -3(2) . .
N2 C22 C23 C24 1(2) . .
C3 C4 C5 Mo1 63.2(11) . .
C3 C4 C5 C6 0.5(17) . .
C4 C3 C7 Mo1 -64.3(11) . .
C4 C3 C7 C6 3.1(18) . .
C4 C5 C6 Mo1 64.0(11) . .
C4 C5 C6 C7 2(2) . .
C5 C6 C7 Mo1 64.6(14) . .
C5 C6 C7 C3 -3(2) . .
C7 C3 C4 Mo1 62.8(12) . .
C7 C3 C4 C5 -2.3(18) . .
C10 C11 C12 Mo2 63.6(8) . .
C10 C11 C12 C13 -1.2(14) . .
C11 C10 C14 Mo2 -64.2(9) . .
C11 C10 C14 C13 2.4(16) . .
C11 C12 C13 Mo2 63.1(10) . .
C11 C12 C13 C14 2.7(16) . .
C12 C13 C14 Mo2 61.4(9) . .
C12 C13 C14 C10 -3.1(16) . .
C14 C10 C11 Mo2 64.3(9) . .
C14 C10 C11 C12 -0.7(14) . .
C15 N1 C19 C18 3(2) . .
C15 C16 C17 C18 0(2) . .
C15 C16 C17 C20 -176.2(13) . .
C16 C17 C18 C19 3(2) . .
C16 C17 C20 C21 70.7(16) . .
C17 C18 C19 N1 -5(2) . .
C17 C20 C21 C24 61.4(15) . 4_446
C18 C17 C20 C21 -105.7(15) . .
C19 N1 C15 C16 1(2) . .
C20 C17 C18 C19 180.0(14) . .
C21 C24 C25 C26 -174.4(13) 4_666 .
C22 N2 C26 C25 1(2) . .
C22 C23 C24 C21 175.3(13) . 4_666
C22 C23 C24 C25 -3(2) . .
C23 C24 C25 C26 4(2) . .
C24 C25 C26 N2 -3(2) . .
C26 N2 C22 C23 0.2(19) . .
