#------------------------------------------------------------------------------
#$Date: 2019-11-12 03:54:52 +0200 (Tue, 12 Nov 2019) $
#$Revision: 227483 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/44/7124460.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_7124460
loop_
_publ_author_name
'Ghadwal, Rajendra S.'
'Sharma, Mahendra'
'Neumann, Beate'
'Stammler, Georg'
'Andrada, Diego M.'
_publ_section_title
;
 Electrophilic terminal arsinidene-iron(0) complexes with a
 two-coordinated arsenic atom
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC08630G
_journal_year                    2019
_chemical_formula_moiety         'C36 H45 As Cl2 N2, 0.5(C6 H6)'
_chemical_formula_sum            'C39 H48 As Cl2 N2'
_chemical_formula_weight         690.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-11-15
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2019-07-12 deposited with the CCDC.	2019-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.448(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.4516(5)
_cell_length_b                   9.0396(2)
_cell_length_c                   17.9260(4)
_cell_measurement_reflns_used    11609
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      30.4010
_cell_measurement_theta_min      2.2910
_cell_volume                     3506.71(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  97.00   1.00    7.26    --   24.78  19.00-180.00  110
  2  ω    -44.00  43.00   1.00    7.26    --   24.78 -57.00   0.00   87
  3  ω      6.00  93.00   1.00    7.26    --   24.78  57.00-120.00   87
  4  ω    -44.00  53.00   1.00    7.26    --   24.78 -77.00-180.00   97
  5  ω     -4.00  94.00   1.00    7.26    --   24.78  77.00 120.00   98
  6  ω    -20.00  65.00   1.00    7.26    --   24.78 -99.00 -60.00   85
  7  ω     -4.00  26.00   1.00    7.26    --   24.78  77.00 -60.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0290165000
_diffrn_orient_matrix_UB_12      0.0052780000
_diffrn_orient_matrix_UB_13      -0.0085285000
_diffrn_orient_matrix_UB_21      -0.0139200000
_diffrn_orient_matrix_UB_22      0.0408154000
_diffrn_orient_matrix_UB_23      -0.0339640000
_diffrn_orient_matrix_UB_31      0.0062112000
_diffrn_orient_matrix_UB_32      0.0667995000
_diffrn_orient_matrix_UB_33      0.0214284000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51545
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.258
_diffrn_reflns_theta_min         1.882
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.103
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         11539
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0262P)²+2.8226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8523
_reflns_number_total             11539
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc08630g2.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        3506.70(14)
_cod_database_code               7124460
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C39 H48 As Cl2 N2'
_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 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13-C12 \\sim C13B-C12B \\sim C14B-C12 \\sim C14-C12B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C12B) = Uanis(C12)
4. Others
 Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14B)=
 Sof(H14A)=Sof(H14B)=Sof(H14C)=1-FVAR(1)
 Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C12B(H12B), C15(H15), C24(H24), C27(H27)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C13B(H13D,H13E,H13F),
 C14(H14D,H14E,H14F), C14B(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C)
;
_olex2_date_sample_data_collection 2018-11-15
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.114
_oxdiff_exptl_absorpt_empirical_full_min 0.853
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.66833(2) 0.66155(2) 0.13829(2) 0.01905(5) Uani 1 1 d . . . .
Cl1 Cl 0.66986(3) 0.67634(7) 0.01297(3) 0.03429(13) Uani 1 1 d . . . .
Cl2 Cl 0.71686(3) 0.87956(6) 0.16862(4) 0.03680(14) Uani 1 1 d . . . .
N1 N 0.67236(6) 0.35171(16) 0.23180(8) 0.0130(3) Uani 1 1 d . . . .
N2 N 0.77247(6) 0.33531(16) 0.27923(8) 0.0123(3) Uani 1 1 d . . . .
C1 C 0.72723(8) 0.41585(19) 0.22789(9) 0.0115(3) Uani 1 1 d . . . .
C2 C 0.68383(8) 0.2353(2) 0.28610(10) 0.0162(3) Uani 1 1 d . . . .
C3 C 0.74496(8) 0.2264(2) 0.31629(10) 0.0152(3) Uani 1 1 d . . . .
C4 C 0.63275(9) 0.1429(2) 0.29903(13) 0.0259(4) Uani 1 1 d . . . .
H4A H 0.601194 0.205742 0.308807 0.039 Uiso 1 1 calc GR . . .
H4B H 0.648442 0.079325 0.342753 0.039 Uiso 1 1 calc GR . . .
H4C H 0.615623 0.083900 0.253875 0.039 Uiso 1 1 calc GR . . .
C5 C 0.78111(9) 0.1301(2) 0.37968(11) 0.0223(4) Uani 1 1 d . . . .
H5A H 0.805712 0.062419 0.359243 0.033 Uiso 1 1 calc GR . . .
H5B H 0.753307 0.075517 0.401778 0.033 Uiso 1 1 calc GR . . .
H5C H 0.807610 0.190286 0.418911 0.033 Uiso 1 1 calc GR . . .
C6 C 0.61135(8) 0.3911(2) 0.18712(10) 0.0144(3) Uani 1 1 d . . . .
C7 C 0.57752(8) 0.4944(2) 0.21776(11) 0.0193(4) Uani 1 1 d . . . .
C8 C 0.51804(9) 0.5270(2) 0.17356(11) 0.0237(4) Uani 1 1 d . . . .
H8 H 0.494470 0.595304 0.192069 0.028 Uiso 1 1 calc R . . .
C9 C 0.49330(9) 0.4605(3) 0.10314(12) 0.0270(5) Uani 1 1 d . . . .
H9 H 0.453667 0.485514 0.074316 0.032 Uiso 1 1 calc R . . .
C10 C 0.52699(9) 0.3568(2) 0.07488(11) 0.0247(4) Uani 1 1 d . . . .
H10 H 0.509537 0.312333 0.027290 0.030 Uiso 1 1 calc R . . .
C11 C 0.58663(8) 0.3177(2) 0.11648(10) 0.0180(4) Uani 1 1 d . . . .
C12 C 0.6001(7) 0.5631(18) 0.3006(8) 0.0260(14) Uani 0.582(11) 1 d D P A 1
H12 H 0.640301 0.518810 0.325512 0.031 Uiso 0.582(11) 1 calc R P A 1
C12B C 0.6078(10) 0.579(3) 0.2879(11) 0.0260(14) Uani 0.418(11) 1 d D P A 2
H12B H 0.652435 0.580417 0.293850 0.031 Uiso 0.418(11) 1 calc R P A 2
C13 C 0.5562(3) 0.5257(6) 0.3511(2) 0.0350(13) Uani 0.582(11) 1 d D P A 1
H13A H 0.517332 0.574482 0.330669 0.053 Uiso 0.582(11) 1 calc GR P A 1
H13B H 0.574256 0.558621 0.403153 0.053 Uiso 0.582(11) 1 calc GR P A 1
H13C H 0.549864 0.420663 0.350958 0.053 Uiso 0.582(11) 1 calc GR P A 1
C13B C 0.5955(5) 0.5053(8) 0.3578(4) 0.040(2) Uani 0.418(11) 1 d D P A 2
H13D H 0.551690 0.497286 0.350876 0.061 Uiso 0.418(11) 1 calc GR P A 2
H13E H 0.613289 0.563529 0.403084 0.061 Uiso 0.418(11) 1 calc GR P A 2
H13F H 0.613590 0.408416 0.364074 0.061 Uiso 0.418(11) 1 calc GR P A 2
C14 C 0.6095(3) 0.7279(9) 0.2983(4) 0.0363(15) Uani 0.582(11) 1 d D P A 1
H14D H 0.641525 0.748588 0.273344 0.054 Uiso 0.582(11) 1 calc GR P A 1
H14E H 0.621345 0.766043 0.350140 0.054 Uiso 0.582(11) 1 calc GR P A 1
H14F H 0.571788 0.774099 0.269950 0.054 Uiso 0.582(11) 1 calc GR P A 1
C14B C 0.5838(5) 0.7414(10) 0.2857(6) 0.0331(19) Uani 0.418(11) 1 d D P A 2
H14A H 0.589665 0.790509 0.240711 0.050 Uiso 0.418(11) 1 calc GR P A 2
H14B H 0.606329 0.792756 0.331370 0.050 Uiso 0.418(11) 1 calc GR P A 2
H14C H 0.540615 0.740766 0.283614 0.050 Uiso 0.418(11) 1 calc GR P A 2
C15 C 0.62183(9) 0.1985(2) 0.08613(11) 0.0222(4) Uani 1 1 d . . . .
H15 H 0.658351 0.172436 0.127844 0.027 Uiso 1 1 calc R . . .
C16 C 0.58284(11) 0.0591(3) 0.06386(14) 0.0350(5) Uani 1 1 d . . . .
H16A H 0.569674 0.024745 0.107591 0.053 Uiso 1 1 calc GR . . .
H16B H 0.607022 -0.016300 0.048033 0.053 Uiso 1 1 calc GR . . .
H16C H 0.547288 0.081049 0.021947 0.053 Uiso 1 1 calc GR . . .
C17 C 0.64403(11) 0.2542(3) 0.01767(14) 0.0360(5) Uani 1 1 d . . . .
H17A H 0.608982 0.276521 -0.024860 0.054 Uiso 1 1 calc GR . . .
H17B H 0.668626 0.179157 0.002305 0.054 Uiso 1 1 calc GR . . .
H17C H 0.668441 0.341847 0.032531 0.054 Uiso 1 1 calc GR . . .
C18 C 0.83505(8) 0.38493(19) 0.31315(10) 0.0128(3) Uani 1 1 d . . . .
C19 C 0.88292(8) 0.3345(2) 0.28253(10) 0.0141(3) Uani 1 1 d . . . .
C20 C 0.94249(8) 0.3833(2) 0.31900(11) 0.0186(4) Uani 1 1 d . . . .
H20 H 0.975294 0.352554 0.300233 0.022 Uiso 1 1 calc R . . .
C21 C 0.95387(9) 0.4764(2) 0.38248(11) 0.0210(4) Uani 1 1 d . . . .
H21 H 0.994013 0.507698 0.405582 0.025 Uiso 1 1 calc R . . .
C22 C 0.90616(9) 0.5232(2) 0.41174(11) 0.0195(4) Uani 1 1 d . . . .
H22 H 0.914565 0.585458 0.454585 0.023 Uiso 1 1 calc R . . .
C23 C 0.84539(8) 0.4785(2) 0.37799(10) 0.0155(3) Uani 1 1 d . . . .
C24 C 0.87073(8) 0.2331(2) 0.21215(10) 0.0177(4) Uani 1 1 d . . . .
H24 H 0.832467 0.266904 0.175621 0.021 Uiso 1 1 calc R . . .
C25 C 0.86111(12) 0.0724(2) 0.23167(12) 0.0311(5) Uani 1 1 d . . . .
H25A H 0.897236 0.037057 0.269189 0.047 Uiso 1 1 calc GR . . .
H25B H 0.854026 0.013416 0.185601 0.047 Uiso 1 1 calc GR . . .
H25C H 0.826012 0.065426 0.252521 0.047 Uiso 1 1 calc GR . . .
C26 C 0.92191(10) 0.2400(3) 0.17024(12) 0.0282(5) Uani 1 1 d . . . .
H26A H 0.930989 0.341453 0.161880 0.042 Uiso 1 1 calc GR . . .
H26B H 0.908409 0.190244 0.121319 0.042 Uiso 1 1 calc GR . . .
H26C H 0.958398 0.192555 0.201279 0.042 Uiso 1 1 calc GR . . .
C27 C 0.79350(9) 0.5354(2) 0.41054(10) 0.0201(4) Uani 1 1 d . . . .
H27 H 0.755525 0.483056 0.384107 0.024 Uiso 1 1 calc R . . .
C28 C 0.80611(11) 0.5053(3) 0.49778(12) 0.0308(5) Uani 1 1 d . . . .
H28A H 0.812019 0.401095 0.507272 0.046 Uiso 1 1 calc GR . . .
H28B H 0.771559 0.538409 0.515399 0.046 Uiso 1 1 calc GR . . .
H28C H 0.842624 0.557544 0.525149 0.046 Uiso 1 1 calc GR . . .
C29 C 0.78266(10) 0.7011(2) 0.39445(12) 0.0269(4) Uani 1 1 d . . . .
H29A H 0.820375 0.754100 0.415965 0.040 Uiso 1 1 calc GR . . .
H29B H 0.751340 0.735528 0.417728 0.040 Uiso 1 1 calc GR . . .
H29C H 0.769453 0.717416 0.339590 0.040 Uiso 1 1 calc GR . . .
C30 C 0.73533(8) 0.5361(2) 0.18169(10) 0.0138(3) Uani 1 1 d . . . .
C31 C 0.79525(8) 0.5716(2) 0.16410(10) 0.0145(3) Uani 1 1 d . . . .
C32 C 0.80560(9) 0.5198(2) 0.09506(10) 0.0188(4) Uani 1 1 d . . . .
H32 H 0.776678 0.457779 0.063179 0.023 Uiso 1 1 calc R . . .
C33 C 0.85848(9) 0.5596(2) 0.07336(12) 0.0251(4) Uani 1 1 d . . . .
H33 H 0.864439 0.524646 0.027095 0.030 Uiso 1 1 calc R . . .
C34 C 0.90212(9) 0.6508(2) 0.12012(12) 0.0248(4) Uani 1 1 d . . . .
H34 H 0.937517 0.676940 0.105626 0.030 Uiso 1 1 calc R . . .
C35 C 0.89284(9) 0.7031(2) 0.18892(12) 0.0220(4) Uani 1 1 d . . . .
H35 H 0.922393 0.763407 0.221034 0.026 Uiso 1 1 calc R . . .
C36 C 0.83938(8) 0.6656(2) 0.21001(11) 0.0170(3) Uani 1 1 d . . . .
H36 H 0.832994 0.703899 0.255424 0.020 Uiso 1 1 calc R . . .
C37 C 0.98873(10) 0.1480(2) 0.51070(12) 0.0249(4) Uani 1 1 d . . . .
H37 H 0.981082 0.247423 0.517875 0.030 Uiso 1 1 calc R . . .
C38 C 0.95462(9) 0.0744(2) 0.44582(11) 0.0244(4) Uani 1 1 d . . . .
H38 H 0.924091 0.124506 0.409280 0.029 Uiso 1 1 calc R . . .
C39 C 0.96567(10) -0.0737(2) 0.43492(11) 0.0258(4) Uani 1 1 d . . . .
H39 H 0.942552 -0.122997 0.391239 0.031 Uiso 1 1 calc R . . .
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'
As As 0.0499 2.0058 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 4 -5 0.0514
-2 -4 5 0.0514
1 0 0 0.0962
-1 0 0 0.0962
0 0 1 0.0950
1 -1 -1 0.1180
-1 1 1 0.1180
-4 -4 -5 0.1275
4 4 5 0.1275
1 0 -1 0.1092
-2 0 5 0.0968
2 0 -5 0.0968
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
Cl2 As1 Cl1 93.09(2) . .
C30 As1 Cl1 103.00(5) . .
C30 As1 Cl2 98.40(6) . .
C1 N1 C2 110.32(14) . .
C1 N1 C6 126.83(14) . .
C2 N1 C6 122.83(14) . .
C1 N2 C3 110.06(14) . .
C1 N2 C18 125.18(14) . .
C3 N2 C18 120.94(14) . .
N1 C1 N2 104.63(14) . .
N1 C1 C30 127.69(15) . .
N2 C1 C30 127.68(15) . .
N1 C2 C4 121.38(16) . .
C3 C2 N1 107.68(15) . .
C3 C2 C4 130.87(17) . .
N2 C3 C5 123.14(15) . .
C2 C3 N2 107.25(15) . .
C2 C3 C5 129.53(16) . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 N1 118.80(16) . .
C7 C6 C11 122.75(16) . .
C11 C6 N1 118.33(16) . .
C6 C7 C12 124.3(6) . .
C6 C7 C12B 120.3(9) . .
C8 C7 C6 117.10(17) . .
C8 C7 C12 118.4(6) . .
C8 C7 C12B 122.0(9) . .
C7 C8 H8 119.3 . .
C9 C8 C7 121.48(19) . .
C9 C8 H8 119.3 . .
C8 C9 H9 119.8 . .
C8 C9 C10 120.41(18) . .
C10 C9 H9 119.8 . .
C9 C10 H10 119.4 . .
C9 C10 C11 121.14(19) . .
C11 C10 H10 119.4 . .
C6 C11 C15 122.59(16) . .
C10 C11 C6 117.06(17) . .
C10 C11 C15 120.34(17) . .
C7 C12 H12 107.3 . .
C13 C12 C7 112.0(10) . .
C13 C12 H12 107.3 . .
C14 C12 C7 112.3(8) . .
C14 C12 H12 107.3 . .
C14 C12 C13 110.4(10) . .
C7 C12B H12B 109.0 . .
C7 C12B C13B 109.6(14) . .
C7 C12B C14B 112.8(15) . .
C13B C12B H12B 109.0 . .
C13B C12B C14B 107.3(12) . .
C14B C12B H12B 109.0 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12B C13B H13D 109.5 . .
C12B C13B H13E 109.5 . .
C12B C13B H13F 109.5 . .
H13D C13B H13E 109.5 . .
H13D C13B H13F 109.5 . .
H13E C13B H13F 109.5 . .
C12 C14 H14D 109.5 . .
C12 C14 H14E 109.5 . .
C12 C14 H14F 109.5 . .
H14D C14 H14E 109.5 . .
H14D C14 H14F 109.5 . .
H14E C14 H14F 109.5 . .
C12B C14B H14A 109.5 . .
C12B C14B H14B 109.5 . .
C12B C14B H14C 109.5 . .
H14A C14B H14B 109.5 . .
H14A C14B H14C 109.5 . .
H14B C14B H14C 109.5 . .
C11 C15 H15 107.8 . .
C11 C15 C16 111.26(17) . .
C11 C15 C17 111.45(17) . .
C16 C15 H15 107.8 . .
C16 C15 C17 110.44(18) . .
C17 C15 H15 107.8 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 N2 119.56(15) . .
C23 C18 N2 117.53(15) . .
C23 C18 C19 122.87(16) . .
C18 C19 C24 122.05(15) . .
C20 C19 C18 116.84(16) . .
C20 C19 C24 121.11(16) . .
C19 C20 H20 119.3 . .
C21 C20 C19 121.47(17) . .
C21 C20 H20 119.3 . .
C20 C21 H21 119.7 . .
C22 C21 C20 120.51(17) . .
C22 C21 H21 119.7 . .
C21 C22 H22 119.5 . .
C21 C22 C23 120.97(17) . .
C23 C22 H22 119.5 . .
C18 C23 C27 123.02(16) . .
C22 C23 C18 117.34(16) . .
C22 C23 C27 119.62(16) . .
C19 C24 H24 107.3 . .
C19 C24 C26 112.88(16) . .
C25 C24 C19 112.87(15) . .
C25 C24 H24 107.3 . .
C25 C24 C26 108.78(17) . .
C26 C24 H24 107.3 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C23 C27 H27 107.9 . .
C23 C27 C28 112.15(16) . .
C23 C27 C29 110.94(16) . .
C28 C27 H27 107.9 . .
C29 C27 H27 107.9 . .
C29 C27 C28 109.97(17) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C1 C30 As1 119.68(12) . .
C1 C30 C31 123.65(15) . .
C31 C30 As1 116.67(12) . .
C32 C31 C30 119.02(16) . .
C36 C31 C30 122.91(16) . .
C36 C31 C32 117.81(16) . .
C31 C32 H32 119.5 . .
C33 C32 C31 121.04(18) . .
C33 C32 H32 119.5 . .
C32 C33 H33 119.8 . .
C34 C33 C32 120.35(18) . .
C34 C33 H33 119.8 . .
C33 C34 H34 120.2 . .
C33 C34 C35 119.55(17) . .
C35 C34 H34 120.2 . .
C34 C35 H35 119.9 . .
C34 C35 C36 120.17(19) . .
C36 C35 H35 119.9 . .
C31 C36 H36 119.5 . .
C35 C36 C31 121.05(17) . .
C35 C36 H36 119.5 . .
C38 C37 H37 120.0 . .
C38 C37 C39 119.9(2) . 3_756
C39 C37 H37 120.0 3_756 .
C37 C38 H38 119.8 . .
C37 C38 C39 120.32(19) . .
C39 C38 H38 119.8 . .
C37 C39 H39 120.1 3_756 .
C38 C39 C37 119.77(19) . 3_756
C38 C39 H39 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
As1 Cl1 2.2598(5) .
As1 Cl2 2.2474(6) .
As1 C30 1.8789(17) .
N1 C1 1.380(2) .
N1 C2 1.409(2) .
N1 C6 1.435(2) .
N2 C1 1.382(2) .
N2 C3 1.418(2) .
N2 C18 1.446(2) .
C1 C30 1.407(2) .
C2 C3 1.337(2) .
C2 C4 1.486(3) .
C3 C5 1.489(2) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.404(3) .
C6 C11 1.406(3) .
C7 C8 1.391(3) .
C7 C12 1.564(16) .
C7 C12B 1.47(2) .
C8 H8 0.9300 .
C8 C9 1.374(3) .
C9 H9 0.9300 .
C9 C10 1.383(3) .
C10 H10 0.9300 .
C10 C11 1.394(3) .
C11 C15 1.520(3) .
C12 H12 0.9800 .
C12 C13 1.542(8) .
C12 C14 1.507(18) .
C12B H12B 0.9800 .
C12B C13B 1.507(12) .
C12B C14B 1.56(3) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C13B H13D 0.9600 .
C13B H13E 0.9600 .
C13B H13F 0.9600 .
C14 H14D 0.9600 .
C14 H14E 0.9600 .
C14 H14F 0.9600 .
C14B H14A 0.9600 .
C14B H14B 0.9600 .
C14B H14C 0.9600 .
C15 H15 0.9800 .
C15 C16 1.526(3) .
C15 C17 1.528(3) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C19 1.407(2) .
C18 C23 1.406(2) .
C19 C20 1.395(2) .
C19 C24 1.524(2) .
C20 H20 0.9300 .
C20 C21 1.383(3) .
C21 H21 0.9300 .
C21 C22 1.379(3) .
C22 H22 0.9300 .
C22 C23 1.397(2) .
C23 C27 1.525(2) .
C24 H24 0.9800 .
C24 C25 1.523(3) .
C24 C26 1.533(3) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27 0.9800 .
C27 C28 1.538(3) .
C27 C29 1.532(3) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.496(2) .
C31 C32 1.399(2) .
C31 C36 1.395(3) .
C32 H32 0.9300 .
C32 C33 1.392(3) .
C33 H33 0.9300 .
C33 C34 1.380(3) .
C34 H34 0.9300 .
C34 C35 1.388(3) .
C35 H35 0.9300 .
C35 C36 1.393(2) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C37 C38 1.381(3) .
C37 C39 1.385(3) 3_756
C38 H38 0.9300 .
C38 C39 1.384(3) .
C39 H39 0.9300 .
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
As1 C30 C31 C32 -84.22(19) . .
As1 C30 C31 C36 89.78(19) . .
Cl1 As1 C30 C1 -131.22(13) . .
Cl1 As1 C30 C31 48.60(14) . .
Cl2 As1 C30 C1 133.62(13) . .
Cl2 As1 C30 C31 -46.56(13) . .
N1 C1 C30 As1 17.7(2) . .
N1 C1 C30 C31 -162.14(17) . .
N1 C2 C3 N2 -1.6(2) . .
N1 C2 C3 C5 175.24(19) . .
N1 C6 C7 C8 -178.49(16) . .
N1 C6 C7 C12 -4.2(6) . .
N1 C6 C7 C12B 10.2(7) . .
N1 C6 C11 C10 179.13(16) . .
N1 C6 C11 C15 0.3(3) . .
N2 C1 C30 As1 -162.61(14) . .
N2 C1 C30 C31 17.6(3) . .
N2 C18 C19 C20 -178.39(15) . .
N2 C18 C19 C24 2.5(2) . .
N2 C18 C23 C22 178.46(15) . .
N2 C18 C23 C27 -3.5(3) . .
C1 N1 C2 C3 0.2(2) . .
C1 N1 C2 C4 -177.14(17) . .
C1 N1 C6 C7 -92.9(2) . .
C1 N1 C6 C11 90.9(2) . .
C1 N2 C3 C2 2.4(2) . .
C1 N2 C3 C5 -174.63(17) . .
C1 N2 C18 C19 -100.5(2) . .
C1 N2 C18 C23 81.9(2) . .
C1 C30 C31 C32 95.6(2) . .
C1 C30 C31 C36 -90.4(2) . .
C2 N1 C1 N2 1.23(18) . .
C2 N1 C1 C30 -178.99(17) . .
C2 N1 C6 C7 88.7(2) . .
C2 N1 C6 C11 -87.5(2) . .
C3 N2 C1 N1 -2.22(18) . .
C3 N2 C1 C30 178.01(17) . .
C3 N2 C18 C19 103.76(19) . .
C3 N2 C18 C23 -73.9(2) . .
C4 C2 C3 N2 175.5(2) . .
C4 C2 C3 C5 -7.7(4) . .
C6 N1 C1 N2 -177.39(16) . .
C6 N1 C1 C30 2.4(3) . .
C6 N1 C2 C3 178.93(16) . .
C6 N1 C2 C4 1.5(3) . .
C6 C7 C8 C9 0.3(3) . .
C6 C7 C12 C13 -118.8(8) . .
C6 C7 C12 C14 116.2(8) . .
C6 C7 C12B C13B -97.1(12) . .
C6 C7 C12B C14B 143.3(8) . .
C6 C11 C15 C16 128.73(19) . .
C6 C11 C15 C17 -107.5(2) . .
C7 C6 C11 C10 3.1(3) . .
C7 C6 C11 C15 -175.76(18) . .
C7 C8 C9 C10 1.1(3) . .
C8 C7 C12 C13 55.4(11) . .
C8 C7 C12 C14 -69.5(9) . .
C8 C7 C12B C13B 92.0(15) . .
C8 C7 C12B C14B -27.6(12) . .
C8 C9 C10 C11 -0.4(3) . .
C9 C10 C11 C6 -1.6(3) . .
C9 C10 C11 C15 177.26(19) . .
C10 C11 C15 C16 -50.1(2) . .
C10 C11 C15 C17 73.7(2) . .
C11 C6 C7 C8 -2.4(3) . .
C11 C6 C7 C12 171.9(5) . .
C11 C6 C7 C12B -173.8(7) . .
C12 C7 C8 C9 -174.3(5) . .
C12B C7 C8 C9 171.5(7) . .
C18 N2 C1 N1 -160.21(15) . .
C18 N2 C1 C30 20.0(3) . .
C18 N2 C3 C2 161.53(16) . .
C18 N2 C3 C5 -15.6(3) . .
C18 C19 C20 C21 0.3(3) . .
C18 C19 C24 C25 -78.5(2) . .
C18 C19 C24 C26 157.69(17) . .
C18 C23 C27 C28 127.63(19) . .
C18 C23 C27 C29 -109.0(2) . .
C19 C18 C23 C22 0.9(3) . .
C19 C18 C23 C27 178.96(17) . .
C19 C20 C21 C22 0.3(3) . .
C20 C19 C24 C25 102.5(2) . .
C20 C19 C24 C26 -21.4(2) . .
C20 C21 C22 C23 -0.3(3) . .
C21 C22 C23 C18 -0.3(3) . .
C21 C22 C23 C27 -178.44(17) . .
C22 C23 C27 C28 -54.3(2) . .
C22 C23 C27 C29 69.1(2) . .
C23 C18 C19 C20 -0.9(3) . .
C23 C18 C19 C24 -179.99(16) . .
C24 C19 C20 C21 179.40(17) . .
C30 C31 C32 C33 174.93(18) . .
C30 C31 C36 C35 -175.92(17) . .
C31 C32 C33 C34 0.4(3) . .
C32 C31 C36 C35 -1.9(3) . .
C32 C33 C34 C35 -0.3(3) . .
C33 C34 C35 C36 -1.0(3) . .
C34 C35 C36 C31 2.1(3) . .
C36 C31 C32 C33 0.6(3) . .
C37 C38 C39 C37 -0.2(3) . 3_756
C39 C37 C38 C39 0.2(3) 3_756 .
loop_
_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
1.9981 3.9728 -4.9367 0.1210 0.3020 0.1720
-1.9981 -3.9728 4.9367 -0.1210 -0.3020 -0.1720
0.9995 0.0000 0.0001 0.0290 -0.0139 0.0062
-0.9995 -0.0000 -0.0001 -0.0290 0.0139 -0.0062
-0.0010 0.0021 0.9951 -0.0085 -0.0337 0.0215
1.0018 -0.9978 -1.0047 0.0324 -0.0205 -0.0820
-1.0018 0.9978 1.0047 -0.0324 0.0205 0.0820
-3.9874 -3.9935 -5.0144 -0.0940 0.0628 -0.3990
3.9874 3.9935 5.0144 0.0940 -0.0628 0.3990
1.0004 -0.0020 -0.9950 0.0375 0.0198 -0.0152
-2.0037 0.0102 4.9754 -0.1005 -0.1407 0.0949
2.0037 -0.0102 -4.9754 0.1005 0.1407 -0.0949
