data_15srv098
_audit_creation_date              2015-04-13
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         'Batsanov, Andrei S.'
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'C26 H20 Cl2 N4 P2,C4 H10 O2'
_chemical_formula_sum             'C30 H30 Cl2 N4 O2 P2'
_chemical_formula_weight          611.42
_chemical_melting_point           ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                    8.5770(6)
_cell_length_b                    18.4771(13)
_cell_length_c                    17.9413(13)
_cell_angle_alpha                 90
_cell_angle_beta                  100.438(2)
_cell_angle_gamma                 90
_cell_volume                      2796.3(3)
_cell_formula_units_Z             4
_cell_measurement_reflns_used     9610
_cell_measurement_temperature     120
_cell_measurement_theta_max       33.58
_cell_measurement_theta_min       2.31
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     0.384
_exptl_absorpt_correction_T_max   1.0000
_exptl_absorpt_correction_T_min   0.9379
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1430 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.9379.
The \l/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             yellow
_exptl_crystal_colour_primary     yellow
_exptl_crystal_density_diffrn     1.452
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        plate
_exptl_crystal_F_000              1272
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 2.00 -1.00 0.00 0.1190
 -2.00 1.00 0.00 0.1680
 2.00 0.00 -1.00 0.1340
 -2.00 0.00 1.00 0.1810
 -2.00 0.00 -1.00 0.1850
 0.00 0.00 -1.00 0.1340
 0.00 0.00 1.00 0.1220
 0.00 -1.00 -2.00 0.1300
 0.00 -1.00 0.00 0.0430
 0.00 1.00 0.00 0.0240

_exptl_crystal_size_max           0.364
_exptl_crystal_size_mid           0.268
_exptl_crystal_size_min           0.086
_exptl_special_details
;
 Data were collected in shutterless mode. Full sphere of reciprocal 
space was nominally covered by 4 runs of narrow-frame \w-scans (scan 
width 0.5\%, 20s exposure), every run at a different \f angle.
One run of \f-scans (scan width 1\%, 1s exposure) was used for 
scaling overflowing intensities. Crystal to detector distance 3.50 cm.
;
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0361
_diffrn_reflns_av_unetI/netI      0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_k_max        25
_diffrn_reflns_limit_k_min        -25
_diffrn_reflns_limit_l_max        25
_diffrn_reflns_limit_l_min        -25
_diffrn_reflns_number             60245
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_theta_max          30.000
_diffrn_reflns_theta_min          2.309
_diffrn_ambient_temperature       120
_diffrn_detector_area_resol_mean  ?
_diffrn_detector_type             'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device        '3-circle area detector diffractometer'
_diffrn_measurement_device_type   'Bruker D8 Venture'
_diffrn_measurement_method        '\f and \w scans'
_diffrn_radiation_monochromator   'focusing mirrors'
_diffrn_radiation_probe           X-ray
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    'ImuS microsource'
_diffrn_standards_number          0
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 6534
_reflns_number_total              8128
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2\s(I)'
_computing.bruker_data_scaling    'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement        'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection        'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction         'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'SHELXL 2014/7 multi-CPU version (Sheldrick, 2008)'
_computing_structure_solution     'SHELXS 2013/1 (Sheldrick, 2008)'
_refine_diff_density_max          0.552
_refine_diff_density_min          -0.293
_refine_diff_density_rms          0.064
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.071
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      387
_refine_ls_number_reflns          8128
_refine_ls_number_restraints      6
_refine_ls_R_factor_all           0.0500
_refine_ls_R_factor_gt            0.0390
_refine_ls_restrained_S_all       1.071
_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/[\s^2^(Fo^2^)+(0.0420P)^2^+2.7800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1035
_refine_ls_wR_factor_ref          0.1103
_refine_special_details
;
 The DME molecule of crystallisation in disordered along the channel 
between two positions, refined with ocupancies 0.9 and 0.1 (position B).
;
_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
 O2B-C31B \\sim O1B-C28B \\sim O1B-C29B \\sim O2B-C30B
 with sigma of 0.02
3. Others
 Fixed Sof: O1(0.9) O2(0.9) C28(0.9) H281(0.9) H282(0.9) H283(0.9) C29(0.9)
 H291(0.9) H292(0.9) C30(0.9) H301(0.9) H302(0.9) C31(0.9) H311(0.9) H312(0.9)
 H313(0.9) O1B(0.1) O2B(0.1) C28B(0.1) H284(0.1) H285(0.1) H286(0.1) C29B(0.1)
 H293(0.1) H294(0.1) C30B(0.1) H303(0.1) H304(0.1) C31B(0.1) H314(0.1)
 H315(0.1) H316(0.1)
4.a Riding coordinates:
 C28B(H284,H285,H286), C29B(H293,H294), C30B(H303,H304), C31B(H314,H315,H316)
4.b Rotating group:
 C28(H281,H282,H283), C31(H311,H312,H313)
4.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C14(H14A,H14B), C29(H291,H292), C30(H301,H302)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
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
 Cl1 Cl 0.15167(4) 0.40020(2) 0.07696(2) 0.01618(9) Uani 1 1 d . . . . .
 P1 P 0.38724(4) 0.47134(2) 0.08483(2) 0.01119(8) Uani 1 1 d . . . . .
 N1 N 0.58522(14) 0.53452(6) 0.10095(7) 0.0099(2) Uani 1 1 d . . . . .
 N2 N 0.32715(15) 0.52646(7) 0.15061(7) 0.0120(2) Uani 1 1 d . . . . .
 C1 C 0.29345(16) 0.52122(8) -0.00311(8) 0.0102(2) Uani 1 1 d . . . . .
 H1A H 0.1860 0.5372 0.0024 0.012 Uiso 1 1 calc R . . . .
 H1B H 0.3570 0.5649 -0.0088 0.012 Uiso 1 1 calc R . . . .
 C2 C 0.58721(17) 0.57360(8) 0.16481(8) 0.0111(3) Uani 1 1 d . . . . .
 C3 C 0.72584(17) 0.60410(8) 0.20404(8) 0.0145(3) Uani 1 1 d . . . . .
 H3 H 0.7268 0.6299 0.2499 0.017 Uiso 1 1 calc R . . . .
 C4 C 0.86342(18) 0.59568(9) 0.17404(9) 0.0164(3) Uani 1 1 d . . . . .
 H4 H 0.9596 0.6174 0.1985 0.020 Uiso 1 1 calc R . . . .
 C5 C 0.86012(17) 0.55550(8) 0.10827(8) 0.0142(3) Uani 1 1 d . . . . .
 H5 H 0.9539 0.5495 0.0877 0.017 Uiso 1 1 calc R . . . .
 C6 C 0.71861(16) 0.52409(8) 0.07267(8) 0.0103(2) Uani 1 1 d . . . . .
 C7 C 0.42907(17) 0.57154(8) 0.18639(8) 0.0113(3) Uani 1 1 d . . . . .
 C8 C 0.38257(17) 0.61863(8) 0.24543(8) 0.0116(3) Uani 1 1 d . . . . .
 C9 C 0.44461(18) 0.68812(9) 0.26102(9) 0.0159(3) Uani 1 1 d . . . . .
 H9 H 0.5269 0.7052 0.2366 0.019 Uiso 1 1 calc R . . . .
 C10 C 0.38576(19) 0.73221(9) 0.31228(9) 0.0184(3) Uani 1 1 d . . . . .
 H10 H 0.4273 0.7796 0.3224 0.022 Uiso 1 1 calc R . . . .
 C11 C 0.26688(19) 0.70750(9) 0.34874(9) 0.0183(3) Uani 1 1 d . . . . .
 H11 H 0.2269 0.7379 0.3836 0.022 Uiso 1 1 calc R . . . .
 C12 C 0.20604(18) 0.63821(9) 0.33435(8) 0.0165(3) Uani 1 1 d . . . . .
 H12 H 0.1257 0.6210 0.3600 0.020 Uiso 1 1 calc R . . . .
 C13 C 0.26263(17) 0.59422(8) 0.28259(8) 0.0133(3) Uani 1 1 d . . . . .
 H13 H 0.2196 0.5471 0.2723 0.016 Uiso 1 1 calc R . . . .
 Cl2 Cl 0.85579(4) 0.59735(2) 0.42794(2) 0.01697(9) Uani 1 1 d . . . . .
 P2 P 0.62666(4) 0.52826(2) 0.41813(2) 0.01165(9) Uani 1 1 d . . . . .
 N3 N 0.42133(14) 0.46318(7) 0.39959(7) 0.0105(2) Uani 1 1 d . . . . .
 N4 N 0.68850(15) 0.47058(7) 0.35473(7) 0.0127(2) Uani 1 1 d . . . . .
 C14 C 0.71128(16) 0.47915(8) 0.50789(8) 0.0106(2) Uani 1 1 d . . . . .
 H14A H 0.6460 0.4357 0.5125 0.013 Uiso 1 1 calc R . . . .
 H14B H 0.8199 0.4627 0.5051 0.013 Uiso 1 1 calc R . . . .
 C15 C 0.42557(17) 0.42447(8) 0.33598(8) 0.0114(3) Uani 1 1 d . . . . .
 C16 C 0.28934(18) 0.39570(8) 0.29272(8) 0.0142(3) Uani 1 1 d . . . . .
 H16 H 0.2933 0.3698 0.2474 0.017 Uiso 1 1 calc R . . . .
 C17 C 0.14673(18) 0.40588(8) 0.31772(9) 0.0158(3) Uani 1 1 d . . . . .
 H17 H 0.0517 0.3860 0.2899 0.019 Uiso 1 1 calc R . . . .
 C18 C 0.14311(17) 0.44513(8) 0.38339(8) 0.0139(3) Uani 1 1 d . . . . .
 H18 H 0.0460 0.4517 0.4010 0.017 Uiso 1 1 calc R . . . .
 C19 C 0.28296(17) 0.47487(8) 0.42332(8) 0.0110(3) Uani 1 1 d . . . . .
 C20 C 0.58719(17) 0.42557(8) 0.31808(8) 0.0118(3) Uani 1 1 d . . . . .
 C22 C 0.57292(18) 0.30896(8) 0.24451(9) 0.0161(3) Uani 1 1 d . . . . .
 H22 H 0.4992 0.2901 0.2731 0.019 Uiso 1 1 calc R . . . .
 C23 C 0.62128(19) 0.26713(9) 0.18837(9) 0.0176(3) Uani 1 1 d . . . . .
 H23 H 0.5805 0.2195 0.1789 0.021 Uiso 1 1 calc R . . . .
 C24 C 0.72862(19) 0.29430(9) 0.14609(9) 0.0173(3) Uani 1 1 d . . . . .
 H24 H 0.7593 0.2658 0.1071 0.021 Uiso 1 1 calc R . . . .
 C25 C 0.79100(18) 0.36329(9) 0.16083(8) 0.0161(3) Uani 1 1 d . . . . .
 H25 H 0.8656 0.3817 0.1325 0.019 Uiso 1 1 calc R . . . .
 C26 C 0.74423(17) 0.40533(8) 0.21711(8) 0.0129(3) Uani 1 1 d . . . . .
 H26 H 0.7878 0.4523 0.2274 0.015 Uiso 1 1 calc R . . . .
 C27 C 0.63322(17) 0.37886(8) 0.25868(8) 0.0122(3) Uani 1 1 d . . . . .
 O1 O 0.04485(17) 0.74570(8) 0.09920(8) 0.0244(3) Uani 0.9 1 d . . P A 1
 O2 O 0.41724(18) 0.68863(8) 0.04977(9) 0.0241(3) Uani 0.9 1 d . . P A 1
 C28 C -0.0475(3) 0.78232(13) 0.03750(14) 0.0288(4) Uani 0.9 1 d . . P A 1
 H281 H -0.1268 0.8124 0.0558 0.043 Uiso 0.9 1 d GR . P A 1
 H282 H -0.1011 0.7469 0.0009 0.043 Uiso 0.9 1 d GR . P A 1
 H283 H 0.0212 0.8131 0.0129 0.043 Uiso 0.9 1 d GR . P A 1
 C29 C 0.1584(2) 0.69907(10) 0.07585(10) 0.0198(3) Uani 0.9 1 d . . P A 1
 H291 H 0.1130 0.6774 0.0262 0.024 Uiso 0.9 1 calc R . P A 1
 H292 H 0.1840 0.6593 0.1130 0.024 Uiso 0.9 1 calc R . P A 1
 C30 C 0.3084(2) 0.73962(10) 0.06937(10) 0.0188(3) Uani 0.9 1 d . . P A 1
 H301 H 0.2858 0.7775 0.0299 0.023 Uiso 0.9 1 calc R . P A 1
 H302 H 0.3529 0.7631 0.1182 0.023 Uiso 0.9 1 calc R . P A 1
 C31 C 0.5618(3) 0.72182(12) 0.04006(14) 0.0295(4) Uani 0.9 1 d . . P A 1
 H311 H 0.6155 0.7418 0.0886 0.044 Uiso 0.9 1 d GR . P A 1
 H312 H 0.5393 0.7608 0.0027 0.044 Uiso 0.9 1 d GR . P A 1
 H313 H 0.6302 0.6857 0.0223 0.044 Uiso 0.9 1 d GR . P A 1
 O1B O 0.551(3) 0.7545(12) 0.1007(13) 0.071(6) Uiso 0.1 1 d D . P B 2
 O2B O 0.918(3) 0.8100(15) 0.0497(16) 0.076(8) Uiso 0.1 1 d D . P B 2
 C28B C 0.460(4) 0.7167(17) 0.0402(15) 0.047(7) Uiso 0.1 1 d D . P B 2
 H284 H 0.3835 0.6857 0.0592 0.071 Uiso 0.1 1 d R . P B 2
 H285 H 0.4041 0.7512 0.0034 0.071 Uiso 0.1 1 d R . P B 2
 H286 H 0.5306 0.6867 0.0156 0.071 Uiso 0.1 1 d R . P B 2
 C29B C 0.661(3) 0.7991(15) 0.0752(17) 0.053(6) Uiso 0.1 1 d D . P B 2
 H293 H 0.6883 0.8399 0.1110 0.064 Uiso 0.1 1 d R . P B 2
 H294 H 0.6139 0.8195 0.0252 0.064 Uiso 0.1 1 d R . P B 2
 C30B C 0.811(3) 0.7586(15) 0.0682(18) 0.057(7) Uiso 0.1 1 d D . P B 2
 H303 H 0.8552 0.7345 0.1166 0.068 Uiso 0.1 1 d R . P B 2
 H304 H 0.7881 0.7214 0.0280 0.068 Uiso 0.1 1 d R . P B 2
 C31B C 1.062(3) 0.7773(18) 0.0437(19) 0.062(8) Uiso 0.1 1 d D . P B 2
 H314 H 1.1352 0.8141 0.0307 0.093 Uiso 0.1 1 d R . P B 2
 H315 H 1.1079 0.7548 0.0922 0.093 Uiso 0.1 1 d R . P B 2
 H316 H 1.0443 0.7403 0.0040 0.093 Uiso 0.1 1 d R . P B 2

loop_
  _atom_site_aniso_label
  _atom_site_aniso_U_11
  _atom_site_aniso_U_22
  _atom_site_aniso_U_33
  _atom_site_aniso_U_23
  _atom_site_aniso_U_13
  _atom_site_aniso_U_12
 Cl1 0.01653(17) 0.01771(17) 0.01514(17) -0.00138(13) 0.00507(13) -0.00652(13)
 P1 0.01335(17) 0.01276(17) 0.00781(16) -0.00039(12) 0.00289(13) 0.00027(13)
 N1 0.0106(5) 0.0114(5) 0.0076(5) 0.0003(4) 0.0013(4) -0.0008(4)
 N2 0.0138(5) 0.0141(6) 0.0087(5) -0.0013(4) 0.0041(4) -0.0013(4)
 C1 0.0099(6) 0.0124(6) 0.0083(6) 0.0000(5) 0.0018(5) 0.0011(5)
 C2 0.0119(6) 0.0129(6) 0.0085(6) -0.0008(5) 0.0017(5) -0.0002(5)
 C3 0.0142(7) 0.0171(7) 0.0114(6) -0.0036(5) 0.0003(5) -0.0013(5)
 C4 0.0120(6) 0.0210(8) 0.0150(7) -0.0033(6) -0.0007(5) -0.0028(5)
 C5 0.0105(6) 0.0190(7) 0.0130(6) -0.0010(5) 0.0021(5) -0.0011(5)
 C6 0.0099(6) 0.0124(6) 0.0085(6) 0.0006(5) 0.0017(5) 0.0005(5)
 C7 0.0128(6) 0.0135(6) 0.0083(6) -0.0001(5) 0.0034(5) 0.0000(5)
 C8 0.0119(6) 0.0149(6) 0.0079(6) -0.0014(5) 0.0014(5) 0.0005(5)
 C9 0.0138(7) 0.0177(7) 0.0167(7) -0.0040(6) 0.0040(5) -0.0019(5)
 C10 0.0169(7) 0.0175(7) 0.0200(7) -0.0075(6) 0.0016(6) -0.0004(6)
 C11 0.0176(7) 0.0247(8) 0.0129(7) -0.0055(6) 0.0032(6) 0.0045(6)
 C12 0.0151(7) 0.0235(8) 0.0119(6) 0.0010(6) 0.0052(5) 0.0038(6)
 C13 0.0134(6) 0.0166(7) 0.0101(6) 0.0017(5) 0.0024(5) 0.0014(5)
 Cl2 0.01731(17) 0.01815(17) 0.01672(17) -0.00171(13) 0.00642(13) -0.00657(13)
 P2 0.01344(17) 0.01401(18) 0.00800(16) -0.00002(13) 0.00327(13) 0.00065(13)
 N3 0.0102(5) 0.0130(5) 0.0082(5) 0.0010(4) 0.0011(4) -0.0003(4)
 N4 0.0140(6) 0.0160(6) 0.0090(5) -0.0011(4) 0.0050(4) -0.0013(5)
 C14 0.0111(6) 0.0121(6) 0.0088(6) 0.0001(5) 0.0021(5) 0.0014(5)
 C15 0.0124(6) 0.0130(6) 0.0089(6) 0.0005(5) 0.0027(5) -0.0005(5)
 C16 0.0157(7) 0.0160(7) 0.0100(6) -0.0021(5) 0.0001(5) -0.0007(5)
 C17 0.0132(7) 0.0182(7) 0.0145(7) -0.0013(5) -0.0015(5) -0.0022(5)
 C18 0.0102(6) 0.0178(7) 0.0135(6) 0.0006(5) 0.0017(5) -0.0002(5)
 C19 0.0118(6) 0.0129(6) 0.0084(6) 0.0016(5) 0.0023(5) 0.0005(5)
 C20 0.0134(6) 0.0137(6) 0.0087(6) 0.0009(5) 0.0032(5) 0.0003(5)
 C22 0.0160(7) 0.0165(7) 0.0167(7) -0.0016(6) 0.0057(5) -0.0008(5)
 C23 0.0172(7) 0.0159(7) 0.0192(7) -0.0050(6) 0.0018(6) 0.0008(6)
 C24 0.0168(7) 0.0225(8) 0.0128(7) -0.0050(6) 0.0029(5) 0.0046(6)
 C25 0.0143(7) 0.0226(8) 0.0119(6) 0.0015(6) 0.0039(5) 0.0039(6)
 C26 0.0119(6) 0.0164(7) 0.0102(6) 0.0010(5) 0.0017(5) 0.0020(5)
 C27 0.0122(6) 0.0153(7) 0.0092(6) -0.0008(5) 0.0022(5) 0.0011(5)
 O1 0.0244(7) 0.0325(8) 0.0161(6) -0.0029(5) 0.0029(5) 0.0057(6)
 O2 0.0223(7) 0.0176(7) 0.0341(8) 0.0004(6) 0.0095(6) 0.0004(6)
 C28 0.0256(11) 0.0236(10) 0.0340(11) -0.0013(9) -0.0029(8) 0.0053(8)
 C29 0.0211(8) 0.0185(8) 0.0189(8) 0.0024(6) 0.0014(7) 0.0023(7)
 C30 0.0231(9) 0.0152(8) 0.0178(8) -0.0005(6) 0.0026(7) 0.0010(6)
 C31 0.0240(10) 0.0279(10) 0.0383(12) 0.0062(9) 0.0098(9) 0.0004(8)

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Cl1 P1 2.3931(5) . ?
 P1 N1 2.0376(12) . ?
 P1 N2 1.7076(13) . ?
 P1 C1 1.8777(14) . ?
 N1 C2 1.3518(18) . ?
 N1 C6 1.3468(18) . ?
 N2 C7 1.2910(19) . ?
 C1 C6 1.4908(19) 3_665 ?
 C2 C3 1.387(2) . ?
 C2 C7 1.4770(19) . ?
 C3 C4 1.392(2) . ?
 C4 C5 1.390(2) . ?
 C5 C6 1.3918(19) . ?
 C6 C1 1.4907(19) 3_665 ?
 C7 C8 1.4802(19) . ?
 C8 C9 1.399(2) . ?
 C8 C13 1.398(2) . ?
 C9 C10 1.390(2) . ?
 C10 C11 1.385(2) . ?
 C11 C12 1.389(2) . ?
 C12 C13 1.386(2) . ?
 Cl2 P2 2.3233(5) . ?
 P2 N3 2.1086(13) . ?
 P2 N4 1.7117(13) . ?
 P2 C14 1.8762(14) . ?
 N3 C15 1.3530(18) . ?
 N3 C19 1.3488(18) . ?
 N4 C20 1.2930(19) . ?
 C14 C19 1.4918(19) 3_666 ?
 C15 C16 1.386(2) . ?
 C15 C20 1.479(2) . ?
 C16 C17 1.390(2) . ?
 C17 C18 1.389(2) . ?
 C18 C19 1.394(2) . ?
 C19 C14 1.4918(19) 3_666 ?
 C20 C27 1.480(2) . ?
 C22 C23 1.391(2) . ?
 C22 C27 1.397(2) . ?
 C23 C24 1.389(2) . ?
 C24 C25 1.389(2) . ?
 C25 C26 1.389(2) . ?
 C26 C27 1.400(2) . ?
 O1 C28 1.412(3) . ?
 O1 C29 1.419(2) . ?
 O2 C30 1.415(2) . ?
 O2 C31 1.422(3) . ?
 C29 C30 1.511(3) . ?
 O1B C28B 1.40(2) . ?
 O1B C29B 1.40(2) . ?
 O2B C30B 1.40(2) . ?
 O2B C31B 1.40(2) . ?
 C29B C30B 1.51(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
 N1 P1 Cl1 174.92(4) . . ?
 N2 P1 Cl1 90.63(5) . . ?
 N2 P1 N1 84.74(6) . . ?
 N2 P1 C1 98.69(6) . . ?
 C1 P1 Cl1 89.51(5) . . ?
 C1 P1 N1 93.28(6) . . ?
 C2 N1 P1 107.97(9) . . ?
 C6 N1 P1 127.41(10) . . ?
 C6 N1 C2 120.97(12) . . ?
 C7 N2 P1 117.81(10) . . ?
 C6 C1 P1 112.46(10) 3_665 . ?
 N1 C2 C3 121.69(13) . . ?
 N1 C2 C7 109.71(12) . . ?
 C3 C2 C7 128.39(13) . . ?
 C2 C3 C4 117.86(13) . . ?
 C5 C4 C3 119.99(14) . . ?
 C4 C5 C6 119.62(14) . . ?
 N1 C6 C1 117.44(12) . 3_665 ?
 N1 C6 C5 119.82(13) . . ?
 C5 C6 C1 122.74(13) . 3_665 ?
 N2 C7 C2 117.23(13) . . ?
 N2 C7 C8 119.28(13) . . ?
 C2 C7 C8 123.49(13) . . ?
 C9 C8 C7 122.73(13) . . ?
 C13 C8 C7 117.94(13) . . ?
 C13 C8 C9 119.14(13) . . ?
 C10 C9 C8 119.98(14) . . ?
 C11 C10 C9 120.39(15) . . ?
 C10 C11 C12 120.01(14) . . ?
 C13 C12 C11 119.97(14) . . ?
 C12 C13 C8 120.50(14) . . ?
 N3 P2 Cl2 175.01(4) . . ?
 N4 P2 Cl2 91.88(5) . . ?
 N4 P2 N3 83.72(6) . . ?
 N4 P2 C14 98.69(6) . . ?
 C14 P2 Cl2 90.59(5) . . ?
 C14 P2 N3 92.39(6) . . ?
 C15 N3 P2 106.57(9) . . ?
 C19 N3 P2 128.06(10) . . ?
 C19 N3 C15 120.70(12) . . ?
 C20 N4 P2 118.54(10) . . ?
 C19 C14 P2 112.61(10) 3_666 . ?
 N3 C15 C16 121.75(13) . . ?
 N3 C15 C20 110.21(12) . . ?
 C16 C15 C20 127.73(13) . . ?
 C15 C16 C17 117.99(14) . . ?
 C18 C17 C16 120.05(14) . . ?
 C17 C18 C19 119.51(14) . . ?
 N3 C19 C14 116.95(12) . 3_666 ?
 N3 C19 C18 119.95(13) . . ?
 C18 C19 C14 123.10(13) . 3_666 ?
 N4 C20 C15 117.94(13) . . ?
 N4 C20 C27 119.93(13) . . ?
 C15 C20 C27 122.10(13) . . ?
 C23 C22 C27 119.74(14) . . ?
 C24 C23 C22 120.59(15) . . ?
 C23 C24 C25 119.88(14) . . ?
 C24 C25 C26 119.97(14) . . ?
 C25 C26 C27 120.37(14) . . ?
 C22 C27 C20 122.13(13) . . ?
 C22 C27 C26 119.41(13) . . ?
 C26 C27 C20 118.43(13) . . ?
 C28 O1 C29 112.15(16) . . ?
 C30 O2 C31 111.87(16) . . ?
 O1 C29 C30 111.17(15) . . ?
 O2 C30 C29 107.35(15) . . ?
 C29B O1B C28B 111(2) . . ?
 C31B O2B C30B 111(3) . . ?
 O1B C29B C30B 112(2) . . ?
 O2B C30B C29B 107(3) . . ?

_shelx_SHELXL_version_number      '2014/7'
_olex2_submission_special_instructions 'No special instructions were received'