# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_jk001_dp_xprep-auto
_database_code_depnum_ccdc_archive 'CCDC 1515833'
_audit_update_record             
;
2016-11-09 deposited with the CCDC.
2017-02-16 downloaded from the CCDC.
;
_audit_creation_date             2016-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 Fe1 N6, 3(C24 H20 P), C18 N12'
_chemical_formula_sum            'C96 H60 Fe N18 P3'
_chemical_formula_weight         1614.38
_chemical_absolute_configuration ?
_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'
Fe Fe 0.3463 0.8444 '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'
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      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c'
_space_group_name_Hall           'R 3 -2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-y+2/3, -x+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-y+1/3, -x+2/3, z+7/6'

_cell_length_a                   27.6091(8)
_cell_length_b                   27.6091(8)
_cell_length_c                   18.7133(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     12353.4(9)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    6854
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      3.13
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0547 before and 0.0504 after correction.
The Ratio of minimum to maximum transmission is 0.9125.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4998
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.363
_diffrn_reflns_theta_min         3.134
_diffrn_ambient_temperature      120.1
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3132
_reflns_number_total             3369
_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 > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 711 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(16)
_refine_ls_extinction_coef       0.00027(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         3369
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+7.2849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0693
_refine_special_details          ', Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.99(3) 0.01(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C29(H29), C28(H28), C20(H20), C19(H19), C18(H18), C24(H24),
 C23(H23), C22(H22), C31(H31), C32(H32), C10(H10), C11(H11), C12(H12), C13(H13),
  C14(H14), C17(H17), C16(H16), C26(H26), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Fe1 Fe 0.3333 0.6667 0.74202(5) 0.01495(17) Uani 1 3 d S T P . .
P1 P 0.24745(3) 0.28724(3) 0.32200(4) 0.01774(18) Uani 1 1 d . . . . .
N2 N 0.31990(12) 0.56434(12) 0.65481(15) 0.0250(6) Uani 1 1 d . . . . .
N1 N 0.42397(11) 0.66611(11) 0.83915(16) 0.0246(6) Uani 1 1 d . . . . .
N3 N 0.58598(11) 0.80447(12) 0.51476(16) 0.0291(7) Uani 1 1 d . . . . .
N6 N 0.38477(13) 0.47690(13) 0.4836(2) 0.0476(10) Uani 1 1 d . . . . .
C1 C 0.39004(12) 0.66534(12) 0.80299(17) 0.0174(7) Uani 1 1 d . . . . .
C2 C 0.32648(12) 0.60377(13) 0.68486(17) 0.0186(6) Uani 1 1 d . . . . .
C3 C 0.53939(13) 0.78718(12) 0.50682(17) 0.0194(7) Uani 1 1 d . . . . .
C4 C 0.47956(12) 0.76507(12) 0.49982(16) 0.0161(6) Uani 1 1 d . . . . .
C5 C 0.39279(12) 0.69008(12) 0.49796(16) 0.0139(6) Uani 1 1 d . . . . .
N5 N 0.37900(10) 0.59711(10) 0.49528(14) 0.0161(5) Uani 1 1 d . . . . .
C6 C 0.35581(11) 0.62973(12) 0.49751(16) 0.0127(6) Uani 1 1 d . . . . .
N4 N 0.44807(10) 0.71012(10) 0.50046(13) 0.0148(5) Uani 1 1 d . . . . .
C7 C 0.34362(12) 0.54284(12) 0.49583(17) 0.0167(7) Uani 1 1 d . . . . .
C8 C 0.36714(14) 0.50616(13) 0.4901(2) 0.0269(8) Uani 1 1 d . . . . .
C30 C 0.2574(2) 0.4425(2) 0.2212(3) 0.0620(16) Uani 1 1 d . . . . .
H30 H 0.2613 0.4750 0.1983 0.074 Uiso 1 1 calc R . . . .
C29 C 0.2207(2) 0.3916(2) 0.1955(2) 0.0571(14) Uani 1 1 d . . . . .
H29 H 0.1983 0.3884 0.1553 0.069 Uiso 1 1 calc R . . . .
C28 C 0.21517(18) 0.34324(17) 0.2273(2) 0.0377(9) Uani 1 1 d . . . . .
H28 H 0.1890 0.3074 0.2091 0.045 Uiso 1 1 calc R . . . .
C27 C 0.24825(14) 0.34825(13) 0.28564(19) 0.0262(8) Uani 1 1 d . . . . .
C15 C 0.31906(12) 0.30713(13) 0.33891(17) 0.0201(7) Uani 1 1 d . . . . .
C20 C 0.35948(14) 0.34205(13) 0.28954(19) 0.0271(8) Uani 1 1 d . . . . .
H20 H 0.3498 0.3585 0.2517 0.033 Uiso 1 1 calc R . . . .
C19 C 0.41401(14) 0.35249(15) 0.2963(2) 0.0313(8) Uani 1 1 d . . . . .
H19 H 0.4417 0.3762 0.2630 0.038 Uiso 1 1 calc R . . . .
C18 C 0.42788(14) 0.32875(17) 0.3509(2) 0.0374(9) Uani 1 1 d . . . . .
H18 H 0.4651 0.3356 0.3547 0.045 Uiso 1 1 calc R . . . .
C24 C 0.17768(15) 0.14434(14) 0.16097(18) 0.0284(8) Uani 1 1 d . . . . .
H24 H 0.1630 0.1141 0.1281 0.034 Uiso 1 1 calc R . . . .
C23 C 0.23346(15) 0.17108(14) 0.17830(18) 0.0291(8) Uani 1 1 d . . . . .
H23 H 0.2571 0.1594 0.1568 0.035 Uiso 1 1 calc R . . . .
C22 C 0.25576(14) 0.21493(13) 0.22667(18) 0.0229(7) Uani 1 1 d . . . . .
H22 H 0.2943 0.2330 0.2387 0.027 Uiso 1 1 calc R . . . .
C21 C 0.22093(13) 0.23216(12) 0.25737(17) 0.0187(7) Uani 1 1 d . . . . .
C31 C 0.28957(19) 0.44804(16) 0.2809(3) 0.0582(16) Uani 1 1 d . . . . .
H31 H 0.3145 0.4842 0.2995 0.070 Uiso 1 1 calc R . . . .
C32 C 0.28538(16) 0.40064(14) 0.3139(2) 0.0384(10) Uani 1 1 d . . . . .
H32 H 0.3074 0.4041 0.3546 0.046 Uiso 1 1 calc R . . . .
C9 C 0.20424(13) 0.26103(13) 0.40025(18) 0.0204(7) Uani 1 1 d . . . . .
C10 C 0.17138(13) 0.20376(13) 0.41124(17) 0.0223(7) Uani 1 1 d . . . . .
H10 H 0.1732 0.1784 0.3785 0.027 Uiso 1 1 calc R . . . .
C11 C 0.13609(14) 0.18347(14) 0.46953(18) 0.0254(8) Uani 1 1 d . . . . .
H11 H 0.1133 0.1443 0.4764 0.030 Uiso 1 1 calc R . . . .
C12 C 0.13398(16) 0.22024(15) 0.5179(2) 0.0387(9) Uani 1 1 d . . . . .
H12 H 0.1101 0.2064 0.5584 0.046 Uiso 1 1 calc R . . . .
C13 C 0.1664(2) 0.27665(16) 0.5073(2) 0.0565(14) Uani 1 1 d . . . . .
H13 H 0.1648 0.3018 0.5406 0.068 Uiso 1 1 calc R . . . .
C14 C 0.20174(17) 0.29778(15) 0.4482(2) 0.0422(10) Uani 1 1 d . . . . .
H14 H 0.2239 0.3370 0.4410 0.051 Uiso 1 1 calc R . . . .
C17 C 0.38824(15) 0.29487(17) 0.4009(2) 0.0390(10) Uani 1 1 d . . . . .
H17 H 0.3985 0.2794 0.4393 0.047 Uiso 1 1 calc R . . . .
C16 C 0.33328(14) 0.28355(15) 0.39455(19) 0.0282(8) Uani 1 1 d . . . . .
H16 H 0.3058 0.2599 0.4281 0.034 Uiso 1 1 calc R . . . .
C26 C 0.16426(14) 0.20494(14) 0.23976(18) 0.0254(7) Uani 1 1 d . . . . .
H26 H 0.1403 0.2163 0.2611 0.031 Uiso 1 1 calc R . . . .
C25 C 0.14291(14) 0.16116(14) 0.19104(19) 0.0305(8) Uani 1 1 d . . . . .
H25 H 0.1044 0.1428 0.1785 0.037 Uiso 1 1 calc R . . . .


_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
Fe1 C1 1.952(3) 2_665 ?
Fe1 C1 1.952(3) 3_565 ?
Fe1 C1 1.952(3) . ?
Fe1 C2 1.966(3) 3_565 ?
Fe1 C2 1.966(3) 2_665 ?
Fe1 C2 1.966(3) . ?
P1 C27 1.806(3) . ?
P1 C15 1.796(3) . ?
P1 C21 1.788(3) . ?
P1 C9 1.797(3) . ?
N2 C2 1.156(4) . ?
N1 C1 1.147(4) . ?
N3 C3 1.136(4) . ?
N6 C8 1.139(4) . ?
C3 C4 1.453(4) . ?
C4 N4 1.319(4) . ?
C4 C7 1.403(4) 2_665 ?
C5 C6 1.455(4) . ?
C5 C6 1.412(4) 2_665 ?
C5 N4 1.339(4) . ?
N5 C6 1.341(4) . ?
N5 C7 1.317(4) . ?
C6 C5 1.412(4) 3_565 ?
C7 C4 1.403(4) 3_565 ?
C7 C8 1.455(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.345(7) . ?
C30 C31 1.388(8) . ?
C29 H29 0.9500 . ?
C29 C28 1.398(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.385(5) . ?
C27 C32 1.393(5) . ?
C15 C20 1.397(4) . ?
C15 C16 1.385(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.390(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.368(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.386(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.373(5) . ?
C24 C25 1.378(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.385(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.392(4) . ?
C21 C26 1.395(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.398(6) . ?
C32 H32 0.9500 . ?
C9 C10 1.390(4) . ?
C9 C14 1.382(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.368(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(5) . ?
C14 H14 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.393(5) . ?
C16 H16 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.388(5) . ?
C25 H25 0.9500 . ?

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
C1 Fe1 C1 89.29(13) 2_665 3_565 ?
C1 Fe1 C1 89.29(13) 2_665 . ?
C1 Fe1 C1 89.30(13) 3_565 . ?
C1 Fe1 C2 175.31(14) 3_565 2_665 ?
C1 Fe1 C2 86.09(12) . 2_665 ?
C1 Fe1 C2 91.45(13) . . ?
C1 Fe1 C2 175.31(14) . 3_565 ?
C1 Fe1 C2 86.09(12) 2_665 3_565 ?
C1 Fe1 C2 175.32(14) 2_665 . ?
C1 Fe1 C2 91.45(13) 2_665 2_665 ?
C1 Fe1 C2 91.45(13) 3_565 3_565 ?
C1 Fe1 C2 86.09(12) 3_565 . ?
C2 Fe1 C2 93.22(13) 3_565 . ?
C2 Fe1 C2 93.22(13) 3_565 2_665 ?
C2 Fe1 C2 93.22(13) 2_665 . ?
C15 P1 C27 106.44(15) . . ?
C15 P1 C9 112.79(15) . . ?
C21 P1 C27 110.31(15) . . ?
C21 P1 C15 107.41(14) . . ?
C21 P1 C9 107.55(14) . . ?
C9 P1 C27 112.25(14) . . ?
N1 C1 Fe1 178.1(3) . . ?
N2 C2 Fe1 175.2(3) . . ?
N3 C3 C4 177.7(3) . . ?
N4 C4 C3 116.1(3) . . ?
N4 C4 C7 122.7(3) . 2_665 ?
C7 C4 C3 121.2(3) 2_665 . ?
C6 C5 C6 120.1(3) 2_665 . ?
N4 C5 C6 118.4(3) . . ?
N4 C5 C6 121.4(3) . 2_665 ?
C7 N5 C6 115.6(3) . . ?
C5 C6 C5 119.9(3) 3_565 . ?
N5 C6 C5 118.1(3) . . ?
N5 C6 C5 122.0(3) . 3_565 ?
C4 N4 C5 115.8(3) . . ?
C4 C7 C8 120.5(3) 3_565 . ?
N5 C7 C4 122.4(3) . 3_565 ?
N5 C7 C8 117.1(3) . . ?
N6 C8 C7 177.9(4) . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.5(4) . . ?
C31 C30 H30 119.7 . . ?
C30 C29 H29 119.6 . . ?
C30 C29 C28 120.8(5) . . ?
C28 C29 H29 119.6 . . ?
C29 C28 H28 120.4 . . ?
C27 C28 C29 119.2(4) . . ?
C27 C28 H28 120.4 . . ?
C28 C27 P1 120.2(3) . . ?
C28 C27 C32 120.6(3) . . ?
C32 C27 P1 119.0(3) . . ?
C20 C15 P1 118.1(2) . . ?
C16 C15 P1 121.1(2) . . ?
C16 C15 C20 120.4(3) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 C15 119.4(3) . . ?
C19 C20 H20 120.3 . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C19 C18 H18 119.6 . . ?
C19 C18 C17 120.7(3) . . ?
C17 C18 H18 119.6 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C23 H23 119.6 . . ?
C24 C23 C22 120.9(3) . . ?
C22 C23 H23 119.6 . . ?
C23 C22 H22 120.4 . . ?
C23 C22 C21 119.2(3) . . ?
C21 C22 H22 120.4 . . ?
C22 C21 P1 120.7(2) . . ?
C22 C21 C26 119.9(3) . . ?
C26 C21 P1 119.3(2) . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(5) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 C31 118.6(4) . . ?
C27 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C10 C9 P1 120.2(2) . . ?
C14 C9 P1 120.0(2) . . ?
C14 C9 C10 119.7(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 120.9(4) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 C13 119.3(3) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.9(4) . . ?
C16 C17 H17 120.1 . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C21 C26 H26 120.1 . . ?
C25 C26 C21 119.9(3) . . ?
C25 C26 H26 120.1 . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C10 H10 N4 0.95 2.70 3.493(4) 141.6 11_454
C14 H14 N3 0.95 2.60 3.253(4) 126.1 3_565

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
P1 C27 C32 C31 173.9(3) . . . . ?
P1 C15 C20 C19 -172.0(3) . . . . ?
P1 C15 C16 C17 172.3(3) . . . . ?
P1 C21 C26 C25 -178.3(3) . . . . ?
P1 C9 C10 C11 -176.9(2) . . . . ?
P1 C9 C14 C13 177.6(4) . . . . ?
C3 C4 N4 C5 176.5(3) . . . . ?
C6 C5 C6 C5 -1.2(5) 2_665 . . 3_565 ?
C6 C5 C6 N5 177.6(2) 2_665 . . . ?
C6 C5 N4 C4 -2.4(4) 2_665 . . . ?
C6 C5 N4 C4 179.2(2) . . . . ?
C6 N5 C7 C4 -1.1(4) . . . 3_565 ?
C6 N5 C7 C8 177.2(3) . . . . ?
N4 C5 C6 C5 177.32(18) . . . 3_565 ?
N4 C5 C6 N5 -3.9(4) . . . . ?
C7 C4 N4 C5 -0.8(4) 2_665 . . . ?
C7 N5 C6 C5 -2.1(4) . . . 3_565 ?
C7 N5 C6 C5 179.2(3) . . . . ?
C30 C29 C28 C27 -0.4(6) . . . . ?
C30 C31 C32 C27 -0.3(5) . . . . ?
C29 C30 C31 C32 1.9(6) . . . . ?
C29 C28 C27 P1 -173.5(3) . . . . ?
C29 C28 C27 C32 2.0(5) . . . . ?
C28 C27 C32 C31 -1.7(5) . . . . ?
C27 P1 C15 C20 -38.8(3) . . . . ?
C27 P1 C15 C16 148.6(3) . . . . ?
C27 P1 C21 C22 111.6(3) . . . . ?
C27 P1 C21 C26 -70.8(3) . . . . ?
C27 P1 C9 C10 141.1(3) . . . . ?
C27 P1 C9 C14 -36.1(4) . . . . ?
C15 P1 C27 C28 136.1(3) . . . . ?
C15 P1 C27 C32 -39.4(3) . . . . ?
C15 P1 C21 C22 -4.0(3) . . . . ?
C15 P1 C21 C26 173.6(3) . . . . ?
C15 P1 C9 C10 -98.6(3) . . . . ?
C15 P1 C9 C14 84.2(3) . . . . ?
C15 C20 C19 C18 0.0(5) . . . . ?
C20 C15 C16 C17 -0.1(5) . . . . ?
C20 C19 C18 C17 -1.1(6) . . . . ?
C19 C18 C17 C16 1.7(6) . . . . ?
C18 C17 C16 C15 -1.1(6) . . . . ?
C24 C23 C22 C21 -0.6(5) . . . . ?
C23 C24 C25 C26 -0.8(5) . . . . ?
C23 C22 C21 P1 178.2(3) . . . . ?
C23 C22 C21 C26 0.6(5) . . . . ?
C22 C21 C26 C25 -0.7(5) . . . . ?
C21 P1 C27 C28 19.9(3) . . . . ?
C21 P1 C27 C32 -155.7(3) . . . . ?
C21 P1 C15 C20 79.4(3) . . . . ?
C21 P1 C15 C16 -93.2(3) . . . . ?
C21 P1 C9 C10 19.6(3) . . . . ?
C21 P1 C9 C14 -157.6(3) . . . . ?
C21 C26 C25 C24 0.8(5) . . . . ?
C31 C30 C29 C28 -1.5(6) . . . . ?
C9 P1 C27 C28 -100.0(3) . . . . ?
C9 P1 C27 C32 84.4(3) . . . . ?
C9 P1 C15 C20 -162.3(2) . . . . ?
C9 P1 C15 C16 25.1(3) . . . . ?
C9 P1 C21 C22 -125.6(3) . . . . ?
C9 P1 C21 C26 51.9(3) . . . . ?
C9 C10 C11 C12 -1.0(5) . . . . ?
C10 C9 C14 C13 0.4(6) . . . . ?
C10 C11 C12 C13 0.8(6) . . . . ?
C11 C12 C13 C14 -0.1(8) . . . . ?
C12 C13 C14 C9 -0.5(8) . . . . ?
C14 C9 C10 C11 0.3(5) . . . . ?
C16 C15 C20 C19 0.7(5) . . . . ?
C25 C24 C23 C22 0.7(5) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.99(3)
2 0.01(3)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jk003a-auto
_database_code_depnum_ccdc_archive 'CCDC 1515835'
_audit_update_record             
;
2016-11-09 deposited with the CCDC.
2017-02-16 downloaded from the CCDC.
;
_audit_creation_date             2016-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'3(C24 H20 As), C6 Fe N6, C18 N12, O, 2(C2 H3 N)'
_chemical_formula_sum            'C100 H66 As3 Fe N20 O'
_chemical_formula_weight         1844.33
_chemical_absolute_configuration ?
_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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

_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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   20.9359(4)
_cell_length_b                   27.5973(6)
_cell_length_c                   17.7530(6)
_cell_angle_alpha                90
_cell_angle_beta                 122.3080(10)
_cell_angle_gamma                90
_cell_volume                     8669.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18845
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.842
_shelx_estimated_absorpt_T_min   0.446
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0721 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.8372.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3756
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40105
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.238
_diffrn_reflns_theta_min         2.952
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                13719
_reflns_number_total             16750
_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 > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Flack x determined using 5214 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1129
_refine_ls_number_reflns         16750
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.021
_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)+(0.0219P)²+8.6898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0865
_refine_special_details          'Refined as a 2-component twin., Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.521(9) 0.479(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C87(H87), C88(H88), C92(H92), C89(H89), C41(H41), C38(H38), C54(H54),
 C76(H76), C45(H45), C42(H42), C95(H95), C93(H93), C44(H44), C78(H78), C60(H60),
  C66(H66), C47(H47), C68(H68), C26(H26), C64(H64), C58(H58), C75(H75),
 C71(H71), C30(H30), C82(H82), C27(H27), C70(H70), C74(H74), C36(H36), C56(H56),
  C53(H53), C72(H72), C62(H62), C83(H83), C86(H86), C51(H51), C50(H50),
 C32(H32), C35(H35), C84(H84), C63(H63), C48(H48), C65(H65), C28(H28), C46(H46),
  C40(H40), C90(H90), C34(H34), C29(H29), C39(H39), C59(H59), C77(H77),
 C96(H96), C80(H80), C94(H94), C57(H57), C33(H33), C52(H52), C81(H81), C69(H69)
3.b Idealised Me refined as rotating group:
 C100(H10A,H10B,H10C), C98(H98A,H98B,H98C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
As2 As 0.37187(4) 0.09677(2) 0.61165(4) 0.01498(15) Uani 1 1 d . . . . .
As3 As 0.51660(4) 0.48816(2) 0.94991(4) 0.01503(15) Uani 1 1 d . . . . .
As1 As 0.67606(4) 0.12849(2) 0.01538(4) 0.01658(16) Uani 1 1 d . . . . .
Fe1 Fe 0.26268(5) 0.25518(3) 0.14686(6) 0.0141(2) Uani 1 1 d . . . . .
N8 N 0.4990(3) 0.33216(17) 0.4574(4) 0.0141(12) Uani 1 1 d . . . . .
N17 N 0.4582(3) 0.24203(17) 0.4953(3) 0.0145(12) Uani 1 1 d . . . . .
N14 N 0.5454(4) 0.0384(2) 0.2948(4) 0.0290(15) Uani 1 1 d . . . . .
N13 N 0.5450(3) 0.16119(18) 0.3279(4) 0.0145(12) Uani 1 1 d . . . . .
N10 N 0.6152(4) 0.4186(2) 0.2591(4) 0.0255(14) Uani 1 1 d . . . . .
O1 O 0.1184(4) 0.4452(2) 0.0228(5) 0.065(2) Uani 1 1 d . . . . .
N3 N 0.1237(4) 0.2168(2) 0.1489(4) 0.0240(14) Uani 1 1 d . . . . .
N6 N 0.3510(3) 0.15954(19) 0.2285(4) 0.0199(13) Uani 1 1 d . . . . .
C2 C 0.2066(4) 0.3140(2) 0.0838(4) 0.0172(15) Uani 1 1 d . . . . .
N11 N 0.6430(4) 0.2956(2) 0.1576(5) 0.0388(18) Uani 1 1 d . . . . .
C87 C 0.3080(4) 0.5151(3) 0.7222(5) 0.0246(17) Uani 1 1 d . . . . .
H87 H 0.2650 0.4961 0.6830 0.029 Uiso 1 1 calc R . . . .
N7 N 0.4511(4) 0.4057(2) 0.5757(4) 0.0296(15) Uani 1 1 d . . . . .
N16 N 0.4735(3) 0.15948(17) 0.4257(3) 0.0147(12) Uani 1 1 d . . . . .
C88 C 0.3098(4) 0.5640(3) 0.7041(5) 0.0237(17) Uani 1 1 d . . . . .
H88 H 0.2677 0.5784 0.6530 0.028 Uiso 1 1 calc R . . . .
N18 N 0.3965(4) 0.2791(2) 0.6289(4) 0.0289(16) Uani 1 1 d . . . . .
N12 N 0.5772(3) 0.24877(18) 0.2819(4) 0.0154(12) Uani 1 1 d . . . . .
N5 N 0.4096(3) 0.29364(19) 0.1663(4) 0.0195(13) Uani 1 1 d . . . . .
N9 N 0.5534(3) 0.33577(18) 0.3481(3) 0.0134(12) Uani 1 1 d . . . . .
N4 N 0.3120(4) 0.3079(2) 0.3253(4) 0.0226(14) Uani 1 1 d . . . . .
N1 N 0.2208(4) 0.2042(2) -0.0302(4) 0.0277(15) Uani 1 1 d . . . . .
N15 N 0.4156(4) 0.0433(2) 0.3969(5) 0.045(2) Uani 1 1 d . . . . .
N20 N 0.4395(5) 0.2467(2) -0.0029(5) 0.049(2) Uani 1 1 d . . . . .
N19 N 0.7624(4) 0.0986(2) 0.3408(4) 0.0413(18) Uani 1 1 d . . . . .
C91 C 0.4782(4) 0.4487(2) 1.0055(4) 0.0176(15) Uani 1 1 d . . . . .
C92 C 0.4760(4) 0.3982(2) 1.0018(5) 0.0222(16) Uani 1 1 d . . . . .
H92 H 0.4943 0.3814 0.9703 0.027 Uiso 1 1 calc R . . . .
C10 C 0.5380(4) 0.2919(2) 0.3681(4) 0.0120(13) Uani 1 1 d . . . . .
C21 C 0.4980(4) 0.2009(2) 0.4088(4) 0.0123(13) Uani 1 1 d . . . . .
C61 C 0.7135(4) 0.0830(2) -0.0330(4) 0.0191(15) Uani 1 1 d . . . . .
C89 C 0.3727(4) 0.5916(2) 0.7604(5) 0.0223(16) Uani 1 1 d . . . . .
H89 H 0.3737 0.6249 0.7475 0.027 Uiso 1 1 calc R . . . .
C24 C 0.4194(4) 0.2809(2) 0.5836(5) 0.0173(15) Uani 1 1 d . . . . .
C7 C 0.4610(4) 0.3721(2) 0.5453(4) 0.0165(15) Uani 1 1 d . . . . .
C18 C 0.5362(4) 0.0752(2) 0.3170(5) 0.0217(17) Uani 1 1 d . . . . .
N2 N 0.1737(3) 0.34812(19) 0.0474(4) 0.0223(13) Uani 1 1 d . . . . .
C8 C 0.4708(4) 0.3281(2) 0.5079(4) 0.0143(14) Uani 1 1 d . . . . .
C23 C 0.4499(4) 0.2835(2) 0.5276(4) 0.0144(14) Uani 1 1 d . . . . .
C41 C 0.5729(4) 0.1473(2) 0.6457(5) 0.0227(16) Uani 1 1 d . . . . .
H41 H 0.5890 0.1746 0.6274 0.027 Uiso 1 1 calc R . . . .
C20 C 0.4842(4) 0.1200(2) 0.3918(4) 0.0175(15) Uani 1 1 d . . . . .
C38 C 0.5275(4) 0.0675(2) 0.7005(5) 0.0234(17) Uani 1 1 d . . . . .
H38 H 0.5118 0.0403 0.7194 0.028 Uiso 1 1 calc R . . . .
C54 C 0.5364(4) 0.0857(2) -0.0295(6) 0.0307(19) Uani 1 1 d . . . . .
H54 H 0.5194 0.0961 -0.0883 0.037 Uiso 1 1 calc R . . . .
C76 C 0.7162(4) 0.5771(3) 1.1799(5) 0.0297(18) Uani 1 1 d . . . . .
H76 H 0.7574 0.5944 1.2272 0.036 Uiso 1 1 calc R . . . .
C45 C 0.2831(4) 0.1770(2) 0.3793(5) 0.0230(16) Uani 1 1 d . . . . .
H45 H 0.2824 0.1751 0.3255 0.028 Uiso 1 1 calc R . . . .
C42 C 0.4974(4) 0.1433(2) 0.6201(4) 0.0192(15) Uani 1 1 d . . . . .
H42 H 0.4616 0.1675 0.5843 0.023 Uiso 1 1 calc R . . . .
C95 C 0.4202(4) 0.4475(2) 1.0907(5) 0.0250(17) Uani 1 1 d . . . . .
H95 H 0.4010 0.4641 1.1214 0.030 Uiso 1 1 calc R . . . .
C93 C 0.4471(4) 0.3724(2) 1.0441(5) 0.0246(17) Uani 1 1 d . . . . .
H93 H 0.4467 0.3380 1.0433 0.029 Uiso 1 1 calc R . . . .
C5 C 0.3544(4) 0.2800(2) 0.1573(4) 0.0128(14) Uani 1 1 d . . . . .
C44 C 0.3174(4) 0.1409(2) 0.4424(5) 0.0211(16) Uani 1 1 d . . . . .
H44 H 0.3413 0.1144 0.4328 0.025 Uiso 1 1 calc R . . . .
C78 C 0.6347(4) 0.5072(2) 1.1270(4) 0.0215(16) Uani 1 1 d . . . . .
H78 H 0.6202 0.4767 1.1379 0.026 Uiso 1 1 calc R . . . .
C60 C 0.6182(4) 0.1882(2) -0.1426(4) 0.0200(15) Uani 1 1 d . . . . .
H60 H 0.6428 0.1660 -0.1599 0.024 Uiso 1 1 calc R . . . .
C9 C 0.5077(4) 0.2903(2) 0.4246(4) 0.0142(14) Uani 1 1 d . . . . .
C43 C 0.3167(4) 0.1437(2) 0.5199(4) 0.0150(14) Uani 1 1 d . . . . .
C66 C 0.6971(4) 0.0344(2) -0.0332(5) 0.0215(16) Uani 1 1 d . . . . .
H66 H 0.6652 0.0242 -0.0131 0.026 Uiso 1 1 calc R . . . .
C47 C 0.2513(4) 0.2194(2) 0.4723(5) 0.0236(16) Uani 1 1 d . . . . .
H47 H 0.2290 0.2466 0.4825 0.028 Uiso 1 1 calc R . . . .
C68 C 0.8252(4) 0.1253(2) 0.1704(5) 0.0237(17) Uani 1 1 d . . . . .
H68 H 0.8309 0.0975 0.1430 0.028 Uiso 1 1 calc R . . . .
C16 C 0.5313(4) 0.2024(2) 0.3582(4) 0.0131(14) Uani 1 1 d . . . . .
C15 C 0.5498(4) 0.2487(2) 0.3349(4) 0.0114(13) Uani 1 1 d . . . . .
C73 C 0.5952(4) 0.5271(2) 1.0420(5) 0.0190(15) Uani 1 1 d . . . . .
C26 C 0.3622(4) -0.0054(2) 0.6331(5) 0.0238(17) Uani 1 1 d . . . . .
H26 H 0.3975 0.0010 0.6945 0.029 Uiso 1 1 calc R . . . .
C64 C 0.7720(4) 0.0159(2) -0.0941(5) 0.0249(17) Uani 1 1 d . . . . .
H64 H 0.7924 -0.0074 -0.1150 0.030 Uiso 1 1 calc R . . . .
C22 C 0.4877(4) 0.2456(2) 0.4449(4) 0.0130(13) Uani 1 1 d . . . . .
C11 C 0.5801(4) 0.3353(2) 0.2956(4) 0.0141(14) Uani 1 1 d . . . . .
C1 C 0.2335(4) 0.2234(2) 0.0333(4) 0.0180(15) Uani 1 1 d . . . . .
C4 C 0.2945(4) 0.2879(2) 0.2603(5) 0.0180(15) Uani 1 1 d . . . . .
C49 C 0.6089(4) 0.0951(2) 0.0398(5) 0.0198(15) Uani 1 1 d . . . . .
C100 C 0.4281(5) 0.1813(3) 0.0930(5) 0.035(2) Uani 1 1 d . . . . .
H10A H 0.4327 0.1495 0.0719 0.052 Uiso 1 1 calc GR . . . .
H10B H 0.3790 0.1838 0.0871 0.052 Uiso 1 1 calc GR . . . .
H10C H 0.4685 0.1853 0.1557 0.052 Uiso 1 1 calc GR . . . .
C58 C 0.5458(4) 0.2603(2) -0.1674(5) 0.0277(18) Uani 1 1 d . . . . .
H58 H 0.5206 0.2880 -0.2027 0.033 Uiso 1 1 calc R . . . .
C75 C 0.6770(5) 0.5965(2) 1.0954(6) 0.0312(19) Uani 1 1 d . . . . .
H75 H 0.6906 0.6275 1.0850 0.037 Uiso 1 1 calc R . . . .
C71 C 0.8077(5) 0.2063(3) 0.2501(5) 0.0291(18) Uani 1 1 d . . . . .
H71 H 0.8024 0.2342 0.2775 0.035 Uiso 1 1 calc R . . . .
C79 C 0.5569(4) 0.4506(2) 0.8934(5) 0.0185(15) Uani 1 1 d . . . . .
C30 C 0.2827(4) 0.0234(2) 0.4821(5) 0.0273(18) Uani 1 1 d . . . . .
H30 H 0.2641 0.0493 0.4404 0.033 Uiso 1 1 calc R . . . .
C82 C 0.6092(5) 0.3983(3) 0.8042(5) 0.034(2) Uani 1 1 d . . . . .
H82 H 0.6261 0.3799 0.7729 0.041 Uiso 1 1 calc R . . . .
C67 C 0.7594(4) 0.1522(2) 0.1265(4) 0.0171(15) Uani 1 1 d . . . . .
C27 C 0.3375(4) -0.0522(2) 0.6043(5) 0.0273(18) Uani 1 1 d . . . . .
H27 H 0.3560 -0.0780 0.6461 0.033 Uiso 1 1 calc R . . . .
C70 C 0.8728(5) 0.1789(3) 0.2952(5) 0.0297(19) Uani 1 1 d . . . . .
H70 H 0.9110 0.1873 0.3545 0.036 Uiso 1 1 calc R . . . .
C25 C 0.3351(4) 0.0320(2) 0.5720(5) 0.0193(15) Uani 1 1 d . . . . .
C74 C 0.6179(4) 0.5713(2) 1.0254(5) 0.0257(17) Uani 1 1 d . . . . .
H74 H 0.5931 0.5839 0.9665 0.031 Uiso 1 1 calc R . . . .
C36 C 0.3028(4) 0.0880(3) 0.7137(5) 0.0262(17) Uani 1 1 d . . . . .
H36 H 0.2757 0.0615 0.6755 0.031 Uiso 1 1 calc R . . . .
C56 C 0.5837(4) 0.2125(2) -0.0380(5) 0.0257(17) Uani 1 1 d . . . . .
H56 H 0.5839 0.2064 0.0149 0.031 Uiso 1 1 calc R . . . .
C53 C 0.4884(5) 0.0605(3) -0.0116(6) 0.037(2) Uani 1 1 d . . . . .
H53 H 0.4380 0.0535 -0.0585 0.045 Uiso 1 1 calc R . . . .
C3 C 0.1741(4) 0.2301(2) 0.1455(4) 0.0193(15) Uani 1 1 d . . . . .
C99 C 0.4343(5) 0.2190(3) 0.0400(5) 0.0284(18) Uani 1 1 d . . . . .
C72 C 0.7507(4) 0.1934(2) 0.1661(5) 0.0238(16) Uani 1 1 d . . . . .
H72 H 0.7058 0.2121 0.1351 0.029 Uiso 1 1 calc R . . . .
C98 C 0.7512(5) 0.1773(3) 0.4129(6) 0.037(2) Uani 1 1 d . . . . .
H98A H 0.7062 0.1953 0.3686 0.056 Uiso 1 1 calc GR . . . .
H98B H 0.7962 0.1975 0.4335 0.056 Uiso 1 1 calc GR . . . .
H98C H 0.7469 0.1690 0.4637 0.056 Uiso 1 1 calc GR . . . .
C85 C 0.4320(4) 0.5221(2) 0.8532(4) 0.0170(15) Uani 1 1 d . . . . .
C62 C 0.7591(4) 0.0993(3) -0.0631(4) 0.0231(16) Uani 1 1 d . . . . .
H62 H 0.7706 0.1327 -0.0618 0.028 Uiso 1 1 calc R . . . .
C83 C 0.6226(4) 0.3825(2) 0.8853(5) 0.0312(19) Uani 1 1 d . . . . .
H83 H 0.6487 0.3528 0.9092 0.037 Uiso 1 1 calc R . . . .
C86 C 0.3691(4) 0.4943(2) 0.7974(5) 0.0207(16) Uani 1 1 d . . . . .
H86 H 0.3677 0.4611 0.8104 0.025 Uiso 1 1 calc R . . . .
C97 C 0.7578(4) 0.1334(3) 0.3730(5) 0.0294(18) Uani 1 1 d . . . . .
C51 C 0.5861(6) 0.0557(3) 0.1422(6) 0.041(2) Uani 1 1 d . . . . .
H51 H 0.6029 0.0455 0.2010 0.049 Uiso 1 1 calc R . . . .
C50 C 0.6344(5) 0.0806(2) 0.1259(5) 0.0270(18) Uani 1 1 d . . . . .
H50 H 0.6846 0.0876 0.1731 0.032 Uiso 1 1 calc R . . . .
C32 C 0.3980(4) 0.1508(2) 0.7624(5) 0.0242(17) Uani 1 1 d . . . . .
H32 H 0.4361 0.1667 0.7579 0.029 Uiso 1 1 calc R . . . .
C35 C 0.2886(5) 0.1038(3) 0.7781(6) 0.039(2) Uani 1 1 d . . . . .
H35 H 0.2519 0.0875 0.7848 0.047 Uiso 1 1 calc R . . . .
C84 C 0.5992(4) 0.4085(2) 0.9321(5) 0.0236(16) Uani 1 1 d . . . . .
H84 H 0.6114 0.3982 0.9894 0.028 Uiso 1 1 calc R . . . .
C63 C 0.7872(4) 0.0647(3) -0.0952(5) 0.0251(17) Uani 1 1 d . . . . .
H63 H 0.8170 0.0747 -0.1181 0.030 Uiso 1 1 calc R . . . .
C48 C 0.2854(4) 0.1831(2) 0.5371(5) 0.0192(15) Uani 1 1 d . . . . .
H48 H 0.2871 0.1854 0.5915 0.023 Uiso 1 1 calc R . . . .
C17 C 0.5224(4) 0.1207(2) 0.3464(4) 0.0151(14) Uani 1 1 d . . . . .
C13 C 0.6196(4) 0.2936(2) 0.2029(5) 0.0235(17) Uani 1 1 d . . . . .
C65 C 0.7276(5) 0.0010(3) -0.0629(5) 0.0271(18) Uani 1 1 d . . . . .
H65 H 0.7179 -0.0326 -0.0619 0.033 Uiso 1 1 calc R . . . .
C28 C 0.2864(5) -0.0615(3) 0.5158(5) 0.0310(19) Uani 1 1 d . . . . .
H28 H 0.2704 -0.0938 0.4964 0.037 Uiso 1 1 calc R . . . .
C12 C 0.5988(4) 0.3821(2) 0.2749(4) 0.0181(15) Uani 1 1 d . . . . .
C46 C 0.2496(4) 0.2160(2) 0.3944(5) 0.0233(16) Uani 1 1 d . . . . .
H46 H 0.2254 0.2405 0.3504 0.028 Uiso 1 1 calc R . . . .
C14 C 0.5918(4) 0.2922(2) 0.2624(4) 0.0164(15) Uani 1 1 d . . . . .
C40 C 0.6243(4) 0.1118(2) 0.6974(5) 0.0215(16) Uani 1 1 d . . . . .
H40 H 0.6755 0.1148 0.7142 0.026 Uiso 1 1 calc R . . . .
C90 C 0.4347(4) 0.5712(2) 0.8357(5) 0.0184(15) Uani 1 1 d . . . . .
H90 H 0.4779 0.5903 0.8745 0.022 Uiso 1 1 calc R . . . .
C34 C 0.3271(5) 0.1430(3) 0.8323(5) 0.0319(19) Uani 1 1 d . . . . .
H34 H 0.3162 0.1539 0.8750 0.038 Uiso 1 1 calc R . . . .
C29 C 0.2581(5) -0.0238(3) 0.4544(5) 0.034(2) Uani 1 1 d . . . . .
H29 H 0.2218 -0.0303 0.3934 0.041 Uiso 1 1 calc R . . . .
C39 C 0.6021(4) 0.0720(2) 0.7249(5) 0.0248(17) Uani 1 1 d . . . . .
H39 H 0.6378 0.0478 0.7606 0.030 Uiso 1 1 calc R . . . .
C59 C 0.5807(4) 0.2279(2) -0.1953(5) 0.0249(17) Uani 1 1 d . . . . .
H59 H 0.5786 0.2331 -0.2495 0.030 Uiso 1 1 calc R . . . .
C77 C 0.6958(4) 0.5322(3) 1.1961(5) 0.0280(18) Uani 1 1 d . . . . .
H77 H 0.7234 0.5187 1.2543 0.034 Uiso 1 1 calc R . . . .
C19 C 0.4487(5) 0.0763(3) 0.3975(5) 0.0273(18) Uani 1 1 d . . . . .
C96 C 0.4494(4) 0.4733(2) 1.0490(5) 0.0214(16) Uani 1 1 d . . . . .
H96 H 0.4497 0.5077 1.0502 0.026 Uiso 1 1 calc R . . . .
C80 C 0.5440(4) 0.4672(3) 0.8128(5) 0.0231(16) Uani 1 1 d . . . . .
H80 H 0.5165 0.4964 0.7875 0.028 Uiso 1 1 calc R . . . .
C6 C 0.3188(4) 0.1955(2) 0.2020(4) 0.0145(14) Uani 1 1 d . . . . .
C94 C 0.4189(4) 0.3974(3) 1.0874(5) 0.0277(18) Uani 1 1 d . . . . .
H94 H 0.3983 0.3798 1.1155 0.033 Uiso 1 1 calc R . . . .
C57 C 0.5474(4) 0.2526(3) -0.0898(5) 0.0293(18) Uani 1 1 d . . . . .
H57 H 0.5235 0.2750 -0.0719 0.035 Uiso 1 1 calc R . . . .
C37 C 0.4758(4) 0.1034(2) 0.6479(4) 0.0143(14) Uani 1 1 d . . . . .
C33 C 0.3814(5) 0.1660(3) 0.8241(5) 0.0301(19) Uani 1 1 d . . . . .
H33 H 0.4078 0.1929 0.8615 0.036 Uiso 1 1 calc R . . . .
C55 C 0.6198(4) 0.1810(2) -0.0648(4) 0.0172(15) Uani 1 1 d . . . . .
C52 C 0.5138(5) 0.0458(3) 0.0741(7) 0.044(2) Uani 1 1 d . . . . .
H52 H 0.4809 0.0285 0.0860 0.053 Uiso 1 1 calc R . . . .
C81 C 0.5711(5) 0.4411(3) 0.7697(5) 0.035(2) Uani 1 1 d . . . . .
H81 H 0.5634 0.4529 0.7151 0.042 Uiso 1 1 calc R . . . .
C31 C 0.3585(4) 0.1124(2) 0.7075(5) 0.0194(15) Uani 1 1 d . . . . .
C69 C 0.8831(5) 0.1394(3) 0.2550(5) 0.0293(18) Uani 1 1 d . . . . .
H69 H 0.9293 0.1220 0.2851 0.035 Uiso 1 1 calc R . . . .


_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
As2 C43 1.912(6) . ?
As2 C25 1.925(6) . ?
As2 C37 1.919(6) . ?
As2 C31 1.916(6) . ?
As3 C91 1.912(6) . ?
As3 C73 1.913(7) . ?
As3 C79 1.923(6) . ?
As3 C85 1.927(7) . ?
As1 C61 1.910(6) . ?
As1 C49 1.914(7) . ?
As1 C67 1.920(7) . ?
As1 C55 1.929(6) . ?
Fe1 C2 1.964(7) . ?
Fe1 C5 1.952(7) . ?
Fe1 C1 1.971(7) . ?
Fe1 C4 1.969(7) . ?
Fe1 C3 1.968(7) . ?
Fe1 C6 1.955(7) . ?
N8 C8 1.317(8) . ?
N8 C9 1.348(7) . ?
N17 C23 1.331(7) . ?
N17 C22 1.335(8) . ?
N14 C18 1.142(8) . ?
N13 C16 1.352(8) . ?
N13 C17 1.322(8) . ?
N10 C12 1.146(8) . ?
N3 C3 1.149(8) . ?
N6 C6 1.150(8) . ?
C2 N2 1.142(8) . ?
N11 C13 1.145(8) . ?
C87 H87 0.9500 . ?
C87 C88 1.391(9) . ?
C87 C86 1.386(10) . ?
N7 C7 1.147(8) . ?
N16 C21 1.352(7) . ?
N16 C20 1.321(7) . ?
C88 H88 0.9500 . ?
C88 C89 1.382(10) . ?
N18 C24 1.136(8) . ?
N12 C15 1.338(8) . ?
N12 C14 1.328(8) . ?
N5 C5 1.143(8) . ?
N9 C10 1.349(7) . ?
N9 C11 1.319(8) . ?
N4 C4 1.150(8) . ?
N1 C1 1.141(8) . ?
N15 C19 1.141(9) . ?
N20 C99 1.126(9) . ?
N19 C97 1.147(9) . ?
C91 C92 1.396(8) . ?
C91 C96 1.384(9) . ?
C92 H92 0.9500 . ?
C92 C93 1.387(9) . ?
C10 C9 1.447(8) . ?
C10 C15 1.408(8) . ?
C21 C16 1.402(8) . ?
C21 C22 1.458(8) . ?
C61 C66 1.387(9) . ?
C61 C62 1.393(9) . ?
C89 H89 0.9500 . ?
C89 C90 1.390(10) . ?
C24 C23 1.443(9) . ?
C7 C8 1.450(9) . ?
C18 C17 1.445(9) . ?
C8 C23 1.411(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.398(10) . ?
C41 C40 1.380(10) . ?
C20 C17 1.409(9) . ?
C20 C19 1.449(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(10) . ?
C38 C37 1.394(9) . ?
C54 H54 0.9500 . ?
C54 C49 1.375(10) . ?
C54 C53 1.390(10) . ?
C76 H76 0.9500 . ?
C76 C75 1.377(11) . ?
C76 C77 1.389(10) . ?
C45 H45 0.9500 . ?
C45 C44 1.379(9) . ?
C45 C46 1.386(9) . ?
C42 H42 0.9500 . ?
C42 C37 1.377(8) . ?
C95 H95 0.9500 . ?
C95 C96 1.383(9) . ?
C95 C94 1.385(9) . ?
C93 H93 0.9500 . ?
C93 C94 1.376(10) . ?
C44 H44 0.9500 . ?
C44 C43 1.387(9) . ?
C78 H78 0.9500 . ?
C78 C73 1.388(9) . ?
C78 C77 1.393(10) . ?
C60 H60 0.9500 . ?
C60 C59 1.380(9) . ?
C60 C55 1.378(9) . ?
C9 C22 1.410(8) . ?
C43 C48 1.384(9) . ?
C66 H66 0.9500 . ?
C66 C65 1.378(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.398(9) . ?
C47 C46 1.369(9) . ?
C68 H68 0.9500 . ?
C68 C67 1.383(10) . ?
C68 C69 1.389(10) . ?
C16 C15 1.460(8) . ?
C73 C74 1.397(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(9) . ?
C26 C25 1.381(9) . ?
C64 H64 0.9500 . ?
C64 C63 1.389(10) . ?
C64 C65 1.374(10) . ?
C11 C12 1.453(8) . ?
C11 C14 1.405(8) . ?
C49 C50 1.382(9) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C100 C99 1.453(10) . ?
C58 H58 0.9500 . ?
C58 C59 1.401(10) . ?
C58 C57 1.377(10) . ?
C75 H75 0.9500 . ?
C75 C74 1.383(10) . ?
C71 H71 0.9500 . ?
C71 C70 1.380(11) . ?
C71 C72 1.368(10) . ?
C79 C84 1.398(9) . ?
C79 C80 1.385(9) . ?
C30 H30 0.9500 . ?
C30 C25 1.391(10) . ?
C30 C29 1.392(9) . ?
C82 H82 0.9500 . ?
C82 C83 1.383(11) . ?
C82 C81 1.373(11) . ?
C67 C72 1.397(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(11) . ?
C70 H70 0.9500 . ?
C70 C69 1.380(10) . ?
C74 H74 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.398(10) . ?
C36 C31 1.400(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.380(9) . ?
C56 C55 1.393(9) . ?
C53 H53 0.9500 . ?
C53 C52 1.378(12) . ?
C72 H72 0.9500 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C98 C97 1.449(10) . ?
C85 C86 1.382(10) . ?
C85 C90 1.398(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.391(9) . ?
C83 H83 0.9500 . ?
C83 C84 1.372(9) . ?
C86 H86 0.9500 . ?
C51 H51 0.9500 . ?
C51 C50 1.376(10) . ?
C51 C52 1.367(13) . ?
C50 H50 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.379(9) . ?
C32 C31 1.378(9) . ?
C35 H35 0.9500 . ?
C35 C34 1.384(11) . ?
C84 H84 0.9500 . ?
C63 H63 0.9500 . ?
C48 H48 0.9500 . ?
C13 C14 1.454(9) . ?
C65 H65 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.389(11) . ?
C46 H46 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.380(9) . ?
C90 H90 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.377(11) . ?
C29 H29 0.9500 . ?
C39 H39 0.9500 . ?
C59 H59 0.9500 . ?
C77 H77 0.9500 . ?
C96 H96 0.9500 . ?
C80 H80 0.9500 . ?
C80 C81 1.376(10) . ?
C94 H94 0.9500 . ?
C57 H57 0.9500 . ?
C33 H33 0.9500 . ?
C52 H52 0.9500 . ?
C81 H81 0.9500 . ?
C69 H69 0.9500 . ?

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
C43 As2 C25 112.1(3) . . ?
C43 As2 C37 106.4(3) . . ?
C43 As2 C31 107.2(3) . . ?
C37 As2 C25 111.8(3) . . ?
C31 As2 C25 108.3(3) . . ?
C31 As2 C37 111.0(3) . . ?
C91 As3 C73 106.6(3) . . ?
C91 As3 C79 112.7(3) . . ?
C91 As3 C85 107.3(3) . . ?
C73 As3 C79 109.4(3) . . ?
C73 As3 C85 116.7(3) . . ?
C79 As3 C85 104.4(3) . . ?
C61 As1 C49 108.3(3) . . ?
C61 As1 C67 108.7(3) . . ?
C61 As1 C55 113.4(3) . . ?
C49 As1 C67 107.8(3) . . ?
C49 As1 C55 107.2(3) . . ?
C67 As1 C55 111.3(3) . . ?
C2 Fe1 C1 91.1(3) . . ?
C2 Fe1 C4 88.7(3) . . ?
C2 Fe1 C3 90.7(3) . . ?
C5 Fe1 C2 91.2(3) . . ?
C5 Fe1 C1 90.3(3) . . ?
C5 Fe1 C4 88.0(3) . . ?
C5 Fe1 C3 176.0(3) . . ?
C5 Fe1 C6 87.2(3) . . ?
C4 Fe1 C1 178.2(3) . . ?
C3 Fe1 C1 93.2(3) . . ?
C3 Fe1 C4 88.6(3) . . ?
C6 Fe1 C2 175.8(3) . . ?
C6 Fe1 C1 85.0(3) . . ?
C6 Fe1 C4 95.1(3) . . ?
C6 Fe1 C3 91.2(3) . . ?
C8 N8 C9 115.7(5) . . ?
C23 N17 C22 116.0(5) . . ?
C17 N13 C16 115.6(5) . . ?
N2 C2 Fe1 179.5(6) . . ?
C88 C87 H87 120.0 . . ?
C86 C87 H87 120.0 . . ?
C86 C87 C88 120.0(7) . . ?
C20 N16 C21 114.8(5) . . ?
C87 C88 H88 120.0 . . ?
C89 C88 C87 120.0(7) . . ?
C89 C88 H88 120.0 . . ?
C14 N12 C15 115.4(5) . . ?
C11 N9 C10 115.4(5) . . ?
C92 C91 As3 123.8(5) . . ?
C96 C91 As3 115.9(5) . . ?
C96 C91 C92 120.2(6) . . ?
C91 C92 H92 120.0 . . ?
C93 C92 C91 119.9(6) . . ?
C93 C92 H92 120.0 . . ?
N9 C10 C9 117.7(5) . . ?
N9 C10 C15 121.9(5) . . ?
C15 C10 C9 120.3(5) . . ?
N16 C21 C16 123.0(5) . . ?
N16 C21 C22 117.0(5) . . ?
C16 C21 C22 120.0(5) . . ?
C66 C61 As1 118.4(5) . . ?
C66 C61 C62 122.1(6) . . ?
C62 C61 As1 119.5(5) . . ?
C88 C89 H89 119.6 . . ?
C88 C89 C90 120.7(6) . . ?
C90 C89 H89 119.6 . . ?
N18 C24 C23 178.9(8) . . ?
N7 C7 C8 176.7(7) . . ?
N14 C18 C17 177.3(8) . . ?
N8 C8 C7 117.7(5) . . ?
N8 C8 C23 123.6(5) . . ?
C23 C8 C7 118.7(6) . . ?
N17 C23 C24 117.5(5) . . ?
N17 C23 C8 121.0(6) . . ?
C8 C23 C24 121.5(5) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(6) . . ?
N16 C20 C17 122.5(6) . . ?
N16 C20 C19 116.0(6) . . ?
C17 C20 C19 121.4(6) . . ?
C39 C38 H38 120.4 . . ?
C39 C38 C37 119.2(6) . . ?
C37 C38 H38 120.4 . . ?
C49 C54 H54 120.7 . . ?
C49 C54 C53 118.6(7) . . ?
C53 C54 H54 120.7 . . ?
C75 C76 H76 119.9 . . ?
C75 C76 C77 120.2(7) . . ?
C77 C76 H76 119.9 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(6) . . ?
C46 C45 H45 119.9 . . ?
C41 C42 H42 120.7 . . ?
C37 C42 C41 118.6(7) . . ?
C37 C42 H42 120.7 . . ?
C96 C95 H95 120.1 . . ?
C96 C95 C94 119.7(7) . . ?
C94 C95 H95 120.1 . . ?
C92 C93 H93 120.4 . . ?
C94 C93 C92 119.2(6) . . ?
C94 C93 H93 120.4 . . ?
N5 C5 Fe1 177.4(6) . . ?
C45 C44 H44 120.4 . . ?
C45 C44 C43 119.2(6) . . ?
C43 C44 H44 120.4 . . ?
C73 C78 H78 120.2 . . ?
C73 C78 C77 119.7(6) . . ?
C77 C78 H78 120.2 . . ?
C59 C60 H60 120.2 . . ?
C55 C60 H60 120.2 . . ?
C55 C60 C59 119.6(6) . . ?
N8 C9 C10 118.9(5) . . ?
N8 C9 C22 120.9(6) . . ?
C22 C9 C10 120.2(5) . . ?
C44 C43 As2 119.0(5) . . ?
C48 C43 As2 119.1(5) . . ?
C48 C43 C44 121.3(6) . . ?
C61 C66 H66 120.6 . . ?
C65 C66 C61 118.9(7) . . ?
C65 C66 H66 120.6 . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.5(6) . . ?
C67 C68 H68 120.3 . . ?
C67 C68 C69 119.3(7) . . ?
C69 C68 H68 120.3 . . ?
N13 C16 C21 121.0(5) . . ?
N13 C16 C15 118.6(5) . . ?
C21 C16 C15 120.3(5) . . ?
N12 C15 C10 122.1(5) . . ?
N12 C15 C16 118.5(5) . . ?
C10 C15 C16 119.4(5) . . ?
C78 C73 As3 116.6(5) . . ?
C78 C73 C74 120.2(7) . . ?
C74 C73 As3 123.0(5) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.4(7) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
C65 C64 C63 120.4(6) . . ?
N17 C22 C21 117.6(5) . . ?
N17 C22 C9 122.8(5) . . ?
C9 C22 C21 119.6(5) . . ?
N9 C11 C12 116.3(5) . . ?
N9 C11 C14 122.7(6) . . ?
C14 C11 C12 121.0(6) . . ?
N1 C1 Fe1 176.0(7) . . ?
N4 C4 Fe1 178.3(6) . . ?
C54 C49 As1 118.9(5) . . ?
C54 C49 C50 121.6(7) . . ?
C50 C49 As1 119.5(6) . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
C59 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
C57 C58 C59 121.1(7) . . ?
C76 C75 H75 119.7 . . ?
C76 C75 C74 120.6(7) . . ?
C74 C75 H75 119.7 . . ?
C70 C71 H71 119.8 . . ?
C72 C71 H71 119.8 . . ?
C72 C71 C70 120.3(7) . . ?
C84 C79 As3 122.1(5) . . ?
C80 C79 As3 117.5(5) . . ?
C80 C79 C84 120.4(6) . . ?
C25 C30 H30 120.6 . . ?
C25 C30 C29 118.7(7) . . ?
C29 C30 H30 120.6 . . ?
C83 C82 H82 120.6 . . ?
C81 C82 H82 120.6 . . ?
C81 C82 C83 118.9(7) . . ?
C68 C67 As1 118.7(5) . . ?
C68 C67 C72 120.7(7) . . ?
C72 C67 As1 120.3(5) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.5(7) . . ?
C28 C27 H27 119.8 . . ?
C71 C70 H70 119.6 . . ?
C71 C70 C69 120.7(7) . . ?
C69 C70 H70 119.6 . . ?
C26 C25 As2 119.3(5) . . ?
C26 C25 C30 121.1(6) . . ?
C30 C25 As2 119.6(5) . . ?
C73 C74 H74 120.3 . . ?
C75 C74 C73 119.4(7) . . ?
C75 C74 H74 120.3 . . ?
C35 C36 H36 121.2 . . ?
C35 C36 C31 117.6(7) . . ?
C31 C36 H36 121.2 . . ?
C57 C56 H56 120.7 . . ?
C57 C56 C55 118.6(7) . . ?
C55 C56 H56 120.7 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 C54 119.9(8) . . ?
C52 C53 H53 120.0 . . ?
N3 C3 Fe1 176.2(6) . . ?
N20 C99 C100 177.1(8) . . ?
C71 C72 C67 119.2(7) . . ?
C71 C72 H72 120.4 . . ?
C67 C72 H72 120.4 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
C86 C85 As3 116.0(5) . . ?
C86 C85 C90 121.0(6) . . ?
C90 C85 As3 122.9(5) . . ?
C61 C62 H62 121.2 . . ?
C63 C62 C61 117.6(7) . . ?
C63 C62 H62 121.2 . . ?
C82 C83 H83 119.1 . . ?
C84 C83 C82 121.7(7) . . ?
C84 C83 H83 119.1 . . ?
C87 C86 H86 120.2 . . ?
C85 C86 C87 119.7(6) . . ?
C85 C86 H86 120.2 . . ?
N19 C97 C98 179.4(11) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C52 C51 C50 120.3(8) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 C49 118.9(8) . . ?
C51 C50 H50 120.5 . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 118.9(7) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 C36 120.9(7) . . ?
C34 C35 H35 119.6 . . ?
C79 C84 H84 120.8 . . ?
C83 C84 C79 118.4(7) . . ?
C83 C84 H84 120.8 . . ?
C64 C63 C62 120.6(7) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C43 C48 C47 118.4(6) . . ?
C43 C48 H48 120.8 . . ?
C47 C48 H48 120.8 . . ?
N13 C17 C18 118.5(6) . . ?
N13 C17 C20 122.8(5) . . ?
C20 C17 C18 118.6(6) . . ?
N11 C13 C14 178.1(8) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 C66 120.5(7) . . ?
C64 C65 H65 119.8 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(7) . . ?
C29 C28 H28 119.9 . . ?
N10 C12 C11 178.4(7) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.3(6) . . ?
C47 C46 H46 119.8 . . ?
N12 C14 C11 122.5(6) . . ?
N12 C14 C13 116.9(6) . . ?
C11 C14 C13 120.6(6) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 C41 120.7(7) . . ?
C39 C40 H40 119.7 . . ?
C89 C90 C85 118.6(6) . . ?
C89 C90 H90 120.7 . . ?
C85 C90 H90 120.7 . . ?
C35 C34 H34 120.2 . . ?
C33 C34 C35 119.7(7) . . ?
C33 C34 H34 120.2 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.1(8) . . ?
C28 C29 H29 120.0 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.9(7) . . ?
C40 C39 H39 120.1 . . ?
C60 C59 C58 118.9(6) . . ?
C60 C59 H59 120.6 . . ?
C58 C59 H59 120.6 . . ?
C76 C77 C78 119.9(7) . . ?
C76 C77 H77 120.1 . . ?
C78 C77 H77 120.1 . . ?
N15 C19 C20 174.8(9) . . ?
C91 C96 H96 120.2 . . ?
C95 C96 C91 119.7(6) . . ?
C95 C96 H96 120.2 . . ?
C79 C80 H80 120.3 . . ?
C81 C80 C79 119.4(7) . . ?
C81 C80 H80 120.3 . . ?
N6 C6 Fe1 175.0(6) . . ?
C95 C94 H94 119.4 . . ?
C93 C94 C95 121.3(6) . . ?
C93 C94 H94 119.4 . . ?
C58 C57 C56 120.1(7) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C38 C37 As2 119.5(5) . . ?
C42 C37 As2 119.1(5) . . ?
C42 C37 C38 121.4(6) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.1(7) . . ?
C34 C33 H33 119.4 . . ?
C60 C55 As1 121.8(5) . . ?
C60 C55 C56 121.7(6) . . ?
C56 C55 As1 116.4(5) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 C53 120.6(8) . . ?
C51 C52 H52 119.7 . . ?
C82 C81 C80 121.1(7) . . ?
C82 C81 H81 119.5 . . ?
C80 C81 H81 119.5 . . ?
C36 C31 As2 118.9(5) . . ?
C32 C31 As2 118.9(5) . . ?
C32 C31 C36 121.7(6) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 C68 119.5(7) . . ?
C70 C69 H69 120.2 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.521(9)
2 0.479(9)

_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jk002_lta_a-auto
_database_code_depnum_ccdc_archive 'CCDC 1515836'
_audit_update_record             
;
2016-11-09 deposited with the CCDC.
2017-02-16 downloaded from the CCDC.
;
_audit_creation_date             2016-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'3(C24 H20 As), C18 N12, C6 Co N6, 2(C2 H3 N), O'
_chemical_formula_sum            'C100 H66 As3 Co N20 O'
_chemical_formula_weight         1847.41
_chemical_absolute_configuration unk
_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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

_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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   20.9033(7)
_cell_length_b                   27.5801(11)
_cell_length_c                   17.7843(10)
_cell_angle_alpha                90
_cell_angle_beta                 122.388(2)
_cell_angle_gamma                90
_cell_volume                     8658.0(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      3.09
_shelx_estimated_absorpt_T_max   0.861
_shelx_estimated_absorpt_T_min   0.584
_exptl_absorpt_coefficient_mu    1.399
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0960 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.7953.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3760
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49501
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.914
_diffrn_reflns_theta_min         2.954
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                17142
_reflns_number_total             19783
_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 > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Flack x determined using 7135 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(4)
_refine_ls_extinction_coef       0.00011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1130
_refine_ls_number_reflns         19783
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.018
_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)+(0.0223P)²+2.3446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0689
_refine_special_details          'Refined as a 2-component twin., Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.634(6) 0.366(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C58(H58), C59(H59), C57(H57), C46(H46), C74(H74), C89(H89), C88(H88),
 C40(H40), C42(H42), C53(H53), C66(H66), C68(H68), C44(H44), C60(H60), C48(H48),
  C65(H65), C75(H75), C29(H29), C34(H34), C64(H64), C38(H38), C33(H33),
 C80(H80), C36(H36), C30(H30), C78(H78), C56(H56), C86(H86), C27(H27), C76(H76),
  C39(H39), C90(H90), C96(H96), C51(H51), C35(H35), C94(H94), C62(H62),
 C72(H72), C63(H63), C71(H71), C81(H81), C84(H84), C82(H82), C83(H83), C87(H87),
  C50(H50), C45(H45), C54(H54), C47(H47), C28(H28), C92(H92), C41(H41),
 C70(H70), C69(H69), C93(H93), C95(H95), C26(H26), C77(H77), C52(H52), C32(H32)
3.b Idealised Me refined as rotating group:
 C100(H10A,H10B,H10C), C98(H98A,H98B,H98C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
C58 C 0.6906(3) -0.06390(17) 0.3788(3) 0.0241(11) Uani 1 1 d . . . . .
H58 H 0.7328 -0.0782 0.4300 0.029 Uiso 1 1 calc R . . . .
C49 C 0.5221(2) 0.05145(14) 0.0768(3) 0.0152(9) Uani 1 1 d . . . . .
C8 C 0.4793(2) 0.37945(14) 0.7388(3) 0.0149(9) Uani 1 1 d . . . . .
C20 C 0.5499(2) 0.21681(14) 0.5561(3) 0.0130(8) Uani 1 1 d . . . . .
C7 C 0.4653(3) 0.42504(16) 0.7678(3) 0.0196(10) Uani 1 1 d . . . . .
C59 C 0.6281(3) -0.09164(15) 0.3223(3) 0.0202(10) Uani 1 1 d . . . . .
H59 H 0.6273 -0.1250 0.3351 0.024 Uiso 1 1 calc R . . . .
C57 C 0.6917(3) -0.01485(17) 0.3609(3) 0.0258(11) Uani 1 1 d . . . . .
H57 H 0.7344 0.0044 0.4007 0.031 Uiso 1 1 calc R . . . .
C12 C 0.3816(3) 0.20639(15) 0.8814(3) 0.0216(10) Uani 1 1 d . . . . .
C9 C 0.4700(2) 0.29803(14) 0.7267(3) 0.0117(8) Uani 1 1 d . . . . .
C46 C 0.3755(3) 0.38761(16) 0.3855(3) 0.0224(10) Uani 1 1 d . . . . .
H46 H 0.3240 0.3845 0.3679 0.027 Uiso 1 1 calc R . . . .
C22 C 0.5030(2) 0.29907(14) 0.6750(3) 0.0114(8) Uani 1 1 d . . . . .
C74 C 0.3822(3) 0.68761(15) 0.7259(3) 0.0197(10) Uani 1 1 d . . . . .
H74 H 0.3575 0.6655 0.7431 0.024 Uiso 1 1 calc R . . . .
C13 C 0.4021(3) 0.11815(15) 0.8095(3) 0.0178(9) Uani 1 1 d . . . . .
C89 C 0.2124(3) 0.56425(18) 0.6774(3) 0.0246(11) Uani 1 1 d . . . . .
H89 H 0.1814 0.5743 0.6988 0.030 Uiso 1 1 calc R . . . .
C14 C 0.4213(2) 0.16494(14) 0.7891(3) 0.0136(8) Uani 1 1 d . . . . .
C88 C 0.2283(3) 0.51553(18) 0.6775(3) 0.0273(11) Uani 1 1 d . . . . .
H88 H 0.2082 0.4923 0.6989 0.033 Uiso 1 1 calc R . . . .
C5 C 0.6484(3) 0.21994(15) 0.9274(3) 0.0152(9) Uani 1 1 d . . . . .
C10 C 0.4517(2) 0.25135(14) 0.7495(3) 0.0120(8) Uani 1 1 d . . . . .
C40 C 0.7508(3) 0.28356(16) 0.6893(3) 0.0228(10) Uani 1 1 d . . . . .
H40 H 0.7743 0.2587 0.7327 0.027 Uiso 1 1 calc R . . . .
C42 C 0.6834(3) 0.35918(16) 0.6416(3) 0.0198(10) Uani 1 1 d . . . . .
H42 H 0.6597 0.3858 0.6513 0.024 Uiso 1 1 calc R . . . .
C53 C 0.5803(3) 0.05240(16) -0.0078(3) 0.0233(10) Uani 1 1 d . . . . .
H53 H 0.5995 0.0356 -0.0383 0.028 Uiso 1 1 calc R . . . .
C66 C 0.3655(3) -0.00761(16) -0.0443(3) 0.0220(10) Uani 1 1 d . . . . .
H66 H 0.3802 0.0228 -0.0555 0.026 Uiso 1 1 calc R . . . .
C68 C 0.4558(3) 0.03252(17) 0.2691(3) 0.0242(10) Uani 1 1 d . . . . .
H68 H 0.4830 0.0032 0.2940 0.029 Uiso 1 1 calc R . . . .
C44 C 0.5024(3) 0.35680(16) 0.4630(3) 0.0172(9) Uani 1 1 d . . . . .
H44 H 0.5381 0.3324 0.4985 0.021 Uiso 1 1 calc R . . . .
C61 C 0.4045(3) -0.02723(15) 0.0406(3) 0.0164(9) Uani 1 1 d . . . . .
C60 C 0.5660(3) -0.07129(14) 0.2466(3) 0.0171(9) Uani 1 1 d . . . . .
H60 H 0.5229 -0.0905 0.2076 0.021 Uiso 1 1 calc R . . . .
C48 C 0.4734(3) 0.43244(15) 0.3832(3) 0.0218(10) Uani 1 1 d . . . . .
H48 H 0.4891 0.4597 0.3644 0.026 Uiso 1 1 calc R . . . .
C1 C 0.7924(2) 0.18708(15) 0.9975(3) 0.0153(9) Uani 1 1 d . . . . .
C65 C 0.3048(3) -0.03279(19) -0.1125(3) 0.0298(11) Uani 1 1 d . . . . .
H65 H 0.2768 -0.0191 -0.1705 0.036 Uiso 1 1 calc R . . . .
C4 C 0.6829(3) 0.30262(14) 0.8823(3) 0.0151(9) Uani 1 1 d . . . . .
C75 C 0.4200(3) 0.72752(16) 0.7784(3) 0.0236(10) Uani 1 1 d . . . . .
H75 H 0.4221 0.7326 0.8326 0.028 Uiso 1 1 calc R . . . .
C29 C 0.6193(3) 0.33401(18) 0.2597(3) 0.0279(11) Uani 1 1 d . . . . .
H29 H 0.5924 0.3075 0.2214 0.034 Uiso 1 1 calc R . . . .
C34 C 0.7149(3) 0.56145(17) 0.5687(4) 0.0340(13) Uani 1 1 d . . . . .
H34 H 0.7311 0.5937 0.5884 0.041 Uiso 1 1 calc R . . . .
C64 C 0.2846(3) -0.07760(17) -0.0969(3) 0.0267(11) Uani 1 1 d . . . . .
H64 H 0.2439 -0.0951 -0.1446 0.032 Uiso 1 1 calc R . . . .
C23 C 0.5176(3) 0.37999(14) 0.6932(3) 0.0168(9) Uani 1 1 d . . . . .
C38 C 0.7155(3) 0.31682(15) 0.5465(3) 0.0180(9) Uani 1 1 d . . . . .
H38 H 0.7140 0.3145 0.4923 0.022 Uiso 1 1 calc R . . . .
C33 C 0.7425(3) 0.52414(18) 0.6291(4) 0.0335(13) Uani 1 1 d . . . . .
H33 H 0.7788 0.5307 0.6901 0.040 Uiso 1 1 calc R . . . .
C80 C 0.4654(3) 0.58525(17) 0.6139(4) 0.0282(11) Uani 1 1 d . . . . .
H80 H 0.4824 0.5955 0.6727 0.034 Uiso 1 1 calc R . . . .
C36 C 0.6387(3) 0.50532(16) 0.4510(3) 0.0224(10) Uani 1 1 d . . . . .
H36 H 0.6035 0.4989 0.3897 0.027 Uiso 1 1 calc R . . . .
C67 C 0.4432(2) 0.04916(15) 0.1887(3) 0.0182(9) Uani 1 1 d . . . . .
C24 C 0.5540(3) 0.42396(16) 0.6884(3) 0.0243(11) Uani 1 1 d . . . . .
C30 C 0.6028(3) 0.34896(16) 0.3219(3) 0.0224(10) Uani 1 1 d . . . . .
H30 H 0.5648 0.3329 0.3266 0.027 Uiso 1 1 calc R . . . .
C78 C 0.4172(3) 0.71215(17) 0.6223(3) 0.0237(10) Uani 1 1 d . . . . .
H78 H 0.4175 0.7063 0.5698 0.028 Uiso 1 1 calc R . . . .
C6 C 0.7053(2) 0.21367(14) 0.8248(3) 0.0159(9) Uani 1 1 d . . . . .
C56 C 0.6311(3) 0.00590(15) 0.2856(3) 0.0209(10) Uani 1 1 d . . . . .
H56 H 0.6324 0.0392 0.2726 0.025 Uiso 1 1 calc R . . . .
C86 C 0.3041(3) 0.53389(16) 0.6168(3) 0.0195(10) Uani 1 1 d . . . . .
H86 H 0.3362 0.5238 0.5972 0.023 Uiso 1 1 calc R . . . .
C27 C 0.7128(3) 0.39639(19) 0.3068(4) 0.0343(13) Uani 1 1 d . . . . .
H27 H 0.7495 0.4129 0.3003 0.041 Uiso 1 1 calc R . . . .
C100 C 0.5748(3) 0.31824(17) 0.9919(4) 0.0339(13) Uani 1 1 d . . . . .
H10A H 0.5672 0.3503 1.0096 0.051 Uiso 1 1 calc GR . . . .
H10B H 0.5365 0.3127 0.9288 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.6254 0.3166 1.0013 0.051 Uiso 1 1 calc GR . . . .
C91 C 0.2415(3) 0.65171(15) 0.4573(3) 0.0187(9) Uani 1 1 d . . . . .
C16 C 0.4935(2) 0.21001(14) 0.6591(3) 0.0119(8) Uani 1 1 d . . . . .
C76 C 0.4547(3) 0.76008(17) 0.7518(3) 0.0273(11) Uani 1 1 d . . . . .
H76 H 0.4797 0.7878 0.7873 0.033 Uiso 1 1 calc R . . . .
C39 C 0.7496(3) 0.28059(15) 0.6116(3) 0.0224(10) Uani 1 1 d . . . . .
H39 H 0.7722 0.2535 0.6017 0.027 Uiso 1 1 calc R . . . .
C90 C 0.2413(3) 0.59851(17) 0.6463(3) 0.0221(10) Uani 1 1 d . . . . .
H90 H 0.2301 0.6320 0.6454 0.026 Uiso 1 1 calc R . . . .
C98 C 0.2501(3) 0.67767(19) 0.1711(4) 0.0369(14) Uani 1 1 d . . . . .
H98A H 0.2040 0.6970 0.1484 0.055 Uiso 1 1 calc GR . . . .
H98B H 0.2563 0.6692 0.1218 0.055 Uiso 1 1 calc GR . . . .
H98C H 0.2940 0.6965 0.2156 0.055 Uiso 1 1 calc GR . . . .
C73 C 0.3810(2) 0.68033(15) 0.6479(3) 0.0170(9) Uani 1 1 d . . . . .
C96 C 0.2504(3) 0.69283(16) 0.4183(3) 0.0245(10) Uani 1 1 d . . . . .
H96 H 0.2954 0.7116 0.4496 0.029 Uiso 1 1 calc R . . . .
C51 C 0.5546(3) 0.12716(16) 0.0398(3) 0.0232(10) Uani 1 1 d . . . . .
H51 H 0.5559 0.1616 0.0413 0.028 Uiso 1 1 calc R . . . .
C35 C 0.6638(3) 0.55241(16) 0.4797(4) 0.0290(12) Uani 1 1 d . . . . .
H35 H 0.6457 0.5783 0.4379 0.035 Uiso 1 1 calc R . . . .
C94 C 0.1275(3) 0.67867(18) 0.2884(3) 0.0313(12) Uani 1 1 d . . . . .
H94 H 0.0891 0.6874 0.2294 0.038 Uiso 1 1 calc R . . . .
C31 C 0.6651(3) 0.46795(14) 0.5119(3) 0.0175(9) Uani 1 1 d . . . . .
C25 C 0.6427(3) 0.38779(15) 0.3774(3) 0.0180(9) Uani 1 1 d . . . . .
C62 C 0.3828(3) -0.07150(16) 0.0577(3) 0.0241(11) Uani 1 1 d . . . . .
H62 H 0.4082 -0.0841 0.1165 0.029 Uiso 1 1 calc R . . . .
C72 C 0.4019(3) 0.09174(16) 0.1513(3) 0.0241(10) Uani 1 1 d . . . . .
H72 H 0.3905 0.1026 0.0948 0.029 Uiso 1 1 calc R . . . .
C63 C 0.3236(3) -0.09706(16) -0.0121(4) 0.0283(11) Uani 1 1 d . . . . .
H63 H 0.3099 -0.1280 -0.0017 0.034 Uiso 1 1 calc R . . . .
C3 C 0.8246(3) 0.26849(15) 0.9387(3) 0.0164(9) Uani 1 1 d . . . . .
C71 C 0.3778(3) 0.11785(17) 0.1981(4) 0.0321(12) Uani 1 1 d . . . . .
H71 H 0.3514 0.1475 0.1743 0.039 Uiso 1 1 calc R . . . .
C81 C 0.5133(3) 0.56007(19) 0.5959(4) 0.0395(14) Uani 1 1 d . . . . .
H81 H 0.5638 0.5531 0.6426 0.047 Uiso 1 1 calc R . . . .
C84 C 0.3661(3) 0.58026(17) 0.4579(3) 0.0264(11) Uani 1 1 d . . . . .
H84 H 0.3158 0.5874 0.4108 0.032 Uiso 1 1 calc R . . . .
C82 C 0.4877(4) 0.5453(2) 0.5107(5) 0.0417(15) Uani 1 1 d . . . . .
H82 H 0.5208 0.5281 0.4990 0.050 Uiso 1 1 calc R . . . .
C83 C 0.4149(4) 0.5549(2) 0.4420(4) 0.0430(15) Uani 1 1 d . . . . .
H83 H 0.3980 0.5441 0.3835 0.052 Uiso 1 1 calc R . . . .
C87 C 0.2734(3) 0.50029(17) 0.6464(3) 0.0251(11) Uani 1 1 d . . . . .
H87 H 0.2831 0.4667 0.6454 0.030 Uiso 1 1 calc R . . . .
C50 C 0.5249(3) 0.10206(16) 0.0819(3) 0.0212(10) Uani 1 1 d . . . . .
H50 H 0.5069 0.1189 0.1136 0.025 Uiso 1 1 calc R . . . .
C18 C 0.5384(3) 0.12802(15) 0.5374(3) 0.0173(9) Uani 1 1 d . . . . .
C55 C 0.5680(2) -0.02229(14) 0.2289(3) 0.0148(9) Uani 1 1 d . . . . .
C15 C 0.4633(2) 0.20818(14) 0.7165(3) 0.0125(8) Uani 1 1 d . . . . .
C19 C 0.5806(3) 0.21916(15) 0.4999(3) 0.0191(10) Uani 1 1 d . . . . .
C45 C 0.4277(3) 0.35242(16) 0.4383(3) 0.0192(9) Uani 1 1 d . . . . .
H45 H 0.4121 0.3253 0.4575 0.023 Uiso 1 1 calc R . . . .
C17 C 0.5290(2) 0.17201(14) 0.5748(3) 0.0143(9) Uani 1 1 d . . . . .
C11 C 0.4102(2) 0.20820(15) 0.8224(3) 0.0145(9) Uani 1 1 d . . . . .
C85 C 0.2873(3) 0.58280(16) 0.6164(3) 0.0180(9) Uani 1 1 d . . . . .
C54 C 0.5503(3) 0.02681(15) 0.0332(3) 0.0192(10) Uani 1 1 d . . . . .
H54 H 0.5491 -0.0076 0.0313 0.023 Uiso 1 1 calc R . . . .
C47 C 0.3986(3) 0.42756(16) 0.3583(3) 0.0253(11) Uani 1 1 d . . . . .
H47 H 0.3628 0.4517 0.3223 0.030 Uiso 1 1 calc R . . . .
C28 C 0.6743(3) 0.3572(2) 0.2529(3) 0.0328(12) Uani 1 1 d . . . . .
H28 H 0.6859 0.3461 0.2110 0.039 Uiso 1 1 calc R . . . .
C92 C 0.1753(3) 0.62474(16) 0.4138(3) 0.0213(10) Uani 1 1 d . . . . .
H92 H 0.1692 0.5972 0.4415 0.026 Uiso 1 1 calc R . . . .
C37 C 0.6840(2) 0.35630(15) 0.5639(3) 0.0160(9) Uani 1 1 d . . . . .
C21 C 0.5133(2) 0.25456(14) 0.6393(3) 0.0134(8) Uani 1 1 d . . . . .
C41 C 0.7179(3) 0.32254(16) 0.7050(3) 0.0223(10) Uani 1 1 d . . . . .
H41 H 0.7189 0.3244 0.7589 0.027 Uiso 1 1 calc R . . . .
C99 C 0.5679(3) 0.28137(18) 1.0452(3) 0.0289(12) Uani 1 1 d . . . . .
C70 C 0.3915(3) 0.1015(2) 0.2784(4) 0.0333(12) Uani 1 1 d . . . . .
H70 H 0.3750 0.1200 0.3100 0.040 Uiso 1 1 calc R . . . .
C69 C 0.4290(3) 0.0584(2) 0.3131(3) 0.0330(12) Uani 1 1 d . . . . .
H69 H 0.4364 0.0465 0.3673 0.040 Uiso 1 1 calc R . . . .
C93 C 0.1175(3) 0.63899(17) 0.3282(3) 0.0282(11) Uani 1 1 d . . . . .
H93 H 0.0713 0.6213 0.2975 0.034 Uiso 1 1 calc R . . . .
C79 C 0.3925(3) 0.59496(15) 0.5444(3) 0.0197(10) Uani 1 1 d . . . . .
C95 C 0.1931(3) 0.70588(18) 0.3338(3) 0.0302(12) Uani 1 1 d . . . . .
H95 H 0.1987 0.7338 0.3065 0.036 Uiso 1 1 calc R . . . .
C26 C 0.6978(3) 0.41180(17) 0.3706(3) 0.0256(11) Uani 1 1 d . . . . .
H26 H 0.7249 0.4383 0.4087 0.031 Uiso 1 1 calc R . . . .
C77 C 0.4531(3) 0.75252(18) 0.6742(3) 0.0294(11) Uani 1 1 d . . . . .
H77 H 0.4768 0.7751 0.6563 0.035 Uiso 1 1 calc R . . . .
C52 C 0.5823(3) 0.10245(17) -0.0041(3) 0.0252(11) Uani 1 1 d . . . . .
H52 H 0.6031 0.1200 -0.0322 0.030 Uiso 1 1 calc R . . . .
C2 C 0.7680(2) 0.27445(15) 1.0480(3) 0.0175(9) Uani 1 1 d . . . . .
C32 C 0.7180(3) 0.47677(17) 0.6021(3) 0.0259(11) Uani 1 1 d . . . . .
H32 H 0.7368 0.4510 0.6440 0.031 Uiso 1 1 calc R . . . .
C97 C 0.2442(3) 0.63348(18) 0.2119(3) 0.0268(11) Uani 1 1 d . . . . .
C43 C 0.5251(2) 0.39703(14) 0.4359(3) 0.0151(9) Uani 1 1 d . . . . .
N5 N 0.5928(2) 0.20637(13) 0.9192(2) 0.0182(8) Uani 1 1 d . . . . .
N6 N 0.6868(2) 0.19372(14) 0.7587(3) 0.0224(9) Uani 1 1 d . . . . .
N7 N 0.4565(3) 0.46185(13) 0.7901(3) 0.0280(10) Uani 1 1 d . . . . .
N9 N 0.4247(2) 0.25138(12) 0.8032(2) 0.0139(7) Uani 1 1 d . . . . .
N13 N 0.5013(2) 0.16810(11) 0.6261(2) 0.0132(7) Uani 1 1 d . . . . .
N4 N 0.6506(2) 0.33868(13) 0.8550(2) 0.0195(8) Uani 1 1 d . . . . .
N15 N 0.6038(2) 0.22096(15) 0.4546(3) 0.0285(10) Uani 1 1 d . . . . .
N10 N 0.3588(3) 0.20453(16) 0.9269(3) 0.0383(12) Uani 1 1 d . . . . .
N1 N 0.8250(2) 0.15253(14) 1.0343(3) 0.0237(9) Uani 1 1 d . . . . .
N14 N 0.5483(2) 0.09458(14) 0.5071(3) 0.0275(9) Uani 1 1 d . . . . .
N3 N 0.8755(2) 0.28193(14) 0.9362(3) 0.0236(9) Uani 1 1 d . . . . .
N2 N 0.7823(2) 0.29394(15) 1.1125(3) 0.0256(9) Uani 1 1 d . . . . .
N19 N 0.2388(3) 0.59885(16) 0.2434(3) 0.0411(12) Uani 1 1 d . . . . .
N18 N 0.5870(3) 0.45690(14) 0.6890(4) 0.0397(12) Uani 1 1 d . . . . .
N20 N 0.5624(3) 0.25313(17) 1.0883(4) 0.0485(14) Uani 1 1 d . . . . .
N8 N 0.4564(2) 0.33896(12) 0.7568(2) 0.0146(7) Uani 1 1 d . . . . .
N11 N 0.3859(2) 0.08136(13) 0.8245(3) 0.0249(9) Uani 1 1 d . . . . .
N16 N 0.5425(2) 0.25816(11) 0.5882(2) 0.0126(7) Uani 1 1 d . . . . .
N17 N 0.5275(2) 0.34064(12) 0.6592(2) 0.0135(7) Uani 1 1 d . . . . .
N12 N 0.4479(2) 0.16441(12) 0.7364(2) 0.0133(7) Uani 1 1 d . . . . .
Co04 Co 0.73760(3) 0.24431(2) 0.93661(4) 0.01283(12) Uani 1 1 d . . . . .
As01 As 0.48368(2) 0.01181(2) 0.13270(3) 0.01405(10) Uani 1 1 d . . . . .
As02 As 0.62901(2) 0.40325(2) 0.47265(3) 0.01423(10) Uani 1 1 d . . . . .
As03 As 0.32490(2) 0.62804(2) 0.56824(3) 0.01543(10) Uani 1 1 d . . . . .
O1 O 0.8823(2) -0.05572(13) 0.5615(3) 0.0435(10) Uani 1 1 d . . . . .


_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
C58 H58 0.9500 . ?
C58 C59 1.377(7) . ?
C58 C57 1.393(6) . ?
C49 C50 1.398(6) . ?
C49 C54 1.379(6) . ?
C49 As01 1.919(4) . ?
C8 C7 1.448(6) . ?
C8 C23 1.412(6) . ?
C8 N8 1.321(5) . ?
C20 C19 1.450(6) . ?
C20 C17 1.408(6) . ?
C20 N16 1.321(5) . ?
C7 N7 1.140(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.394(6) . ?
C57 H57 0.9500 . ?
C57 C56 1.383(7) . ?
C12 C11 1.460(6) . ?
C12 N10 1.140(6) . ?
C9 C22 1.414(5) . ?
C9 C10 1.461(5) . ?
C9 N8 1.345(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.385(6) . ?
C46 C47 1.390(6) . ?
C22 C21 1.450(5) . ?
C22 N17 1.345(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.384(6) . ?
C74 C73 1.388(6) . ?
C13 C14 1.455(6) . ?
C13 N11 1.145(5) . ?
C89 H89 0.9500 . ?
C89 C88 1.384(7) . ?
C89 C90 1.387(6) . ?
C14 C11 1.406(6) . ?
C14 N12 1.321(5) . ?
C88 H88 0.9500 . ?
C88 C87 1.389(7) . ?
C5 N5 1.154(5) . ?
C5 Co04 1.904(5) . ?
C10 C15 1.404(5) . ?
C10 N9 1.347(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.372(6) . ?
C40 C41 1.382(6) . ?
C42 H42 0.9500 . ?
C42 C37 1.392(6) . ?
C42 C41 1.393(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.384(6) . ?
C53 C52 1.382(6) . ?
C66 H66 0.9500 . ?
C66 C61 1.385(6) . ?
C66 C65 1.384(7) . ?
C68 H68 0.9500 . ?
C68 C67 1.386(6) . ?
C68 C69 1.382(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(6) . ?
C44 C43 1.391(6) . ?
C61 C62 1.391(6) . ?
C61 As01 1.918(4) . ?
C60 H60 0.9500 . ?
C60 C55 1.393(5) . ?
C48 H48 0.9500 . ?
C48 C47 1.385(7) . ?
C48 C43 1.383(6) . ?
C1 N1 1.151(5) . ?
C1 Co04 1.909(4) . ?
C65 H65 0.9500 . ?
C65 C64 1.381(7) . ?
C4 N4 1.153(5) . ?
C4 Co04 1.909(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.388(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(6) . ?
C29 C28 1.375(7) . ?
C34 H34 0.9500 . ?
C34 C33 1.372(7) . ?
C34 C35 1.378(8) . ?
C64 H64 0.9500 . ?
C64 C63 1.382(7) . ?
C23 C24 1.457(6) . ?
C23 N17 1.312(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.401(6) . ?
C38 C37 1.390(6) . ?
C33 H33 0.9500 . ?
C33 C32 1.392(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.390(7) . ?
C80 C79 1.379(7) . ?
C36 H36 0.9500 . ?
C36 C35 1.391(6) . ?
C36 C31 1.378(6) . ?
C67 C72 1.397(6) . ?
C67 As01 1.916(4) . ?
C24 N18 1.137(6) . ?
C30 H30 0.9500 . ?
C30 C25 1.391(6) . ?
C78 H78 0.9500 . ?
C78 C73 1.387(6) . ?
C78 C77 1.383(6) . ?
C6 N6 1.162(5) . ?
C6 Co04 1.919(4) . ?
C56 H56 0.9500 . ?
C56 C55 1.391(6) . ?
C86 H86 0.9500 . ?
C86 C87 1.382(6) . ?
C86 C85 1.393(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(8) . ?
C27 C26 1.395(7) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C100 C99 1.450(7) . ?
C91 C96 1.392(6) . ?
C91 C92 1.386(6) . ?
C91 As03 1.916(4) . ?
C16 C15 1.460(6) . ?
C16 C21 1.400(5) . ?
C16 N13 1.345(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.379(7) . ?
C39 H39 0.9500 . ?
C90 H90 0.9500 . ?
C90 C85 1.393(6) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C98 C97 1.458(7) . ?
C73 As03 1.919(4) . ?
C96 H96 0.9500 . ?
C96 C95 1.376(7) . ?
C51 H51 0.9500 . ?
C51 C50 1.387(6) . ?
C51 C52 1.377(7) . ?
C35 H35 0.9500 . ?
C94 H94 0.9500 . ?
C94 C93 1.379(7) . ?
C94 C95 1.381(8) . ?
C31 C32 1.398(7) . ?
C31 As02 1.917(4) . ?
C25 C26 1.390(6) . ?
C25 As02 1.911(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.386(7) . ?
C72 H72 0.9500 . ?
C72 C71 1.382(7) . ?
C63 H63 0.9500 . ?
C3 N3 1.151(6) . ?
C3 Co04 1.918(5) . ?
C71 H71 0.9500 . ?
C71 C70 1.375(7) . ?
C81 H81 0.9500 . ?
C81 C82 1.371(8) . ?
C84 H84 0.9500 . ?
C84 C83 1.386(7) . ?
C84 C79 1.387(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.374(9) . ?
C83 H83 0.9500 . ?
C87 H87 0.9500 . ?
C50 H50 0.9500 . ?
C18 C17 1.447(6) . ?
C18 N14 1.141(5) . ?
C55 As01 1.920(4) . ?
C15 N12 1.345(5) . ?
C19 N15 1.142(6) . ?
C45 H45 0.9500 . ?
C17 N13 1.321(5) . ?
C11 N9 1.318(5) . ?
C85 As03 1.906(4) . ?
C54 H54 0.9500 . ?
C47 H47 0.9500 . ?
C28 H28 0.9500 . ?
C92 H92 0.9500 . ?
C92 C93 1.401(7) . ?
C37 As02 1.906(4) . ?
C21 N16 1.342(5) . ?
C41 H41 0.9500 . ?
C99 N20 1.140(6) . ?
C70 H70 0.9500 . ?
C70 C69 1.374(7) . ?
C69 H69 0.9500 . ?
C93 H93 0.9500 . ?
C79 As03 1.912(4) . ?
C95 H95 0.9500 . ?
C26 H26 0.9500 . ?
C77 H77 0.9500 . ?
C52 H52 0.9500 . ?
C2 N2 1.151(5) . ?
C2 Co04 1.916(4) . ?
C32 H32 0.9500 . ?
C97 N19 1.142(6) . ?
C43 As02 1.912(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
C59 C58 H58 120.0 . . ?
C59 C58 C57 119.9(4) . . ?
C57 C58 H58 120.0 . . ?
C50 C49 As01 123.4(3) . . ?
C54 C49 C50 120.9(4) . . ?
C54 C49 As01 115.7(3) . . ?
C23 C8 C7 118.7(4) . . ?
N8 C8 C7 118.6(4) . . ?
N8 C8 C23 122.7(4) . . ?
C17 C20 C19 120.6(4) . . ?
N16 C20 C19 117.2(4) . . ?
N16 C20 C17 122.2(4) . . ?
N7 C7 C8 177.0(5) . . ?
C58 C59 H59 119.7 . . ?
C58 C59 C60 120.7(4) . . ?
C60 C59 H59 119.7 . . ?
C58 C57 H57 119.9 . . ?
C56 C57 C58 120.3(5) . . ?
C56 C57 H57 119.9 . . ?
N10 C12 C11 179.2(6) . . ?
C22 C9 C10 119.3(3) . . ?
N8 C9 C22 121.6(4) . . ?
N8 C9 C10 119.1(3) . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.8(4) . . ?
C47 C46 H46 120.1 . . ?
C9 C22 C21 120.4(4) . . ?
N17 C22 C9 121.7(4) . . ?
N17 C22 C21 117.9(3) . . ?
C75 C74 H74 120.4 . . ?
C75 C74 C73 119.2(4) . . ?
C73 C74 H74 120.4 . . ?
N11 C13 C14 179.1(6) . . ?
C88 C89 H89 119.8 . . ?
C88 C89 C90 120.4(4) . . ?
C90 C89 H89 119.8 . . ?
C11 C14 C13 121.2(4) . . ?
N12 C14 C13 116.4(4) . . ?
N12 C14 C11 122.4(4) . . ?
C89 C88 H88 119.7 . . ?
C89 C88 C87 120.5(4) . . ?
C87 C88 H88 119.7 . . ?
N5 C5 Co04 177.4(4) . . ?
C15 C10 C9 120.1(3) . . ?
N9 C10 C9 117.9(3) . . ?
N9 C10 C15 121.9(4) . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C37 C42 H42 120.5 . . ?
C37 C42 C41 119.0(4) . . ?
C41 C42 H42 120.5 . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.7(4) . . ?
C61 C66 H66 120.4 . . ?
C65 C66 H66 120.4 . . ?
C65 C66 C61 119.2(4) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C69 C68 C67 120.2(4) . . ?
C45 C44 H44 120.1 . . ?
C45 C44 C43 119.8(4) . . ?
C43 C44 H44 120.1 . . ?
C66 C61 C62 120.7(4) . . ?
C66 C61 As01 116.5(3) . . ?
C62 C61 As01 122.7(4) . . ?
C59 C60 H60 120.5 . . ?
C55 C60 C59 118.9(4) . . ?
C55 C60 H60 120.5 . . ?
C47 C48 H48 120.5 . . ?
C43 C48 H48 120.5 . . ?
C43 C48 C47 119.0(4) . . ?
N1 C1 Co04 179.5(4) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 C66 120.5(5) . . ?
C64 C65 H65 119.7 . . ?
N4 C4 Co04 175.4(4) . . ?
C74 C75 H75 120.1 . . ?
C74 C75 C76 119.8(4) . . ?
C76 C75 H75 120.1 . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(5) . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(4) . . ?
C35 C34 H34 119.8 . . ?
C65 C64 H64 120.0 . . ?
C65 C64 C63 120.1(5) . . ?
C63 C64 H64 120.0 . . ?
C8 C23 C24 121.1(4) . . ?
N17 C23 C8 122.3(4) . . ?
N17 C23 C24 116.5(4) . . ?
C39 C38 H38 121.1 . . ?
C37 C38 H38 121.1 . . ?
C37 C38 C39 117.8(4) . . ?
C34 C33 H33 119.6 . . ?
C34 C33 C32 120.7(5) . . ?
C32 C33 H33 119.6 . . ?
C81 C80 H80 120.8 . . ?
C79 C80 H80 120.8 . . ?
C79 C80 C81 118.5(5) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C31 C36 C35 119.8(5) . . ?
C68 C67 C72 119.8(4) . . ?
C68 C67 As01 117.7(3) . . ?
C72 C67 As01 122.5(4) . . ?
N18 C24 C23 175.2(6) . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C25 118.9(4) . . ?
C25 C30 H30 120.5 . . ?
C73 C78 H78 120.4 . . ?
C77 C78 H78 120.4 . . ?
C77 C78 C73 119.1(4) . . ?
N6 C6 Co04 177.8(4) . . ?
C57 C56 H56 120.2 . . ?
C57 C56 C55 119.5(4) . . ?
C55 C56 H56 120.2 . . ?
C87 C86 H86 120.5 . . ?
C87 C86 C85 118.9(4) . . ?
C85 C86 H86 120.5 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.1(5) . . ?
C26 C27 H27 120.0 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
C96 C91 As03 120.0(4) . . ?
C92 C91 C96 121.2(4) . . ?
C92 C91 As03 118.5(3) . . ?
C21 C16 C15 120.2(4) . . ?
N13 C16 C15 118.3(4) . . ?
N13 C16 C21 121.5(4) . . ?
C75 C76 H76 119.7 . . ?
C77 C76 C75 120.5(4) . . ?
C77 C76 H76 119.7 . . ?
C40 C39 C38 121.1(4) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C89 C90 H90 120.7 . . ?
C89 C90 C85 118.5(4) . . ?
C85 C90 H90 120.7 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
C74 C73 As03 121.6(3) . . ?
C78 C73 C74 121.1(4) . . ?
C78 C73 As03 117.3(3) . . ?
C91 C96 H96 120.4 . . ?
C95 C96 C91 119.1(5) . . ?
C95 C96 H96 120.4 . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C52 C51 C50 120.4(4) . . ?
C34 C35 C36 119.9(5) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C93 C94 H94 119.7 . . ?
C93 C94 C95 120.5(5) . . ?
C95 C94 H94 119.7 . . ?
C36 C31 C32 120.6(4) . . ?
C36 C31 As02 119.7(3) . . ?
C32 C31 As02 119.7(3) . . ?
C30 C25 As02 118.9(3) . . ?
C26 C25 C30 121.0(4) . . ?
C26 C25 As02 119.7(3) . . ?
C61 C62 H62 120.3 . . ?
C63 C62 C61 119.3(5) . . ?
C63 C62 H62 120.3 . . ?
C67 C72 H72 120.5 . . ?
C71 C72 C67 118.9(5) . . ?
C71 C72 H72 120.5 . . ?
C64 C63 C62 120.1(4) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
N3 C3 Co04 176.8(4) . . ?
C72 C71 H71 119.5 . . ?
C70 C71 C72 121.0(4) . . ?
C70 C71 H71 119.5 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 C80 120.0(6) . . ?
C82 C81 H81 120.0 . . ?
C83 C84 H84 120.8 . . ?
C83 C84 C79 118.3(5) . . ?
C79 C84 H84 120.8 . . ?
C81 C82 H82 119.4 . . ?
C81 C82 C83 121.1(5) . . ?
C83 C82 H82 119.4 . . ?
C84 C83 H83 120.0 . . ?
C82 C83 C84 120.1(5) . . ?
C82 C83 H83 120.0 . . ?
C88 C87 H87 120.0 . . ?
C86 C87 C88 120.1(4) . . ?
C86 C87 H87 120.0 . . ?
C49 C50 H50 120.7 . . ?
C51 C50 C49 118.6(4) . . ?
C51 C50 H50 120.7 . . ?
N14 C18 C17 176.5(5) . . ?
C60 C55 As01 123.5(3) . . ?
C56 C55 C60 120.6(4) . . ?
C56 C55 As01 115.7(3) . . ?
C10 C15 C16 119.9(4) . . ?
N12 C15 C10 122.1(4) . . ?
N12 C15 C16 118.0(4) . . ?
N15 C19 C20 179.0(5) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.0(4) . . ?
C44 C45 H45 120.0 . . ?
C20 C17 C18 119.5(4) . . ?
N13 C17 C20 122.7(4) . . ?
N13 C17 C18 117.8(4) . . ?
C14 C11 C12 119.8(4) . . ?
N9 C11 C12 117.1(4) . . ?
N9 C11 C14 123.1(4) . . ?
C86 C85 As03 118.2(3) . . ?
C90 C85 C86 121.6(4) . . ?
C90 C85 As03 120.2(3) . . ?
C49 C54 C53 119.8(4) . . ?
C49 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.7(4) . . ?
C48 C47 H47 119.7 . . ?
C29 C28 C27 120.5(5) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C91 C92 H92 120.7 . . ?
C91 C92 C93 118.6(4) . . ?
C93 C92 H92 120.7 . . ?
C42 C37 As02 118.9(3) . . ?
C38 C37 C42 121.6(4) . . ?
C38 C37 As02 119.0(3) . . ?
C16 C21 C22 120.0(4) . . ?
N16 C21 C22 117.5(3) . . ?
N16 C21 C16 122.5(4) . . ?
C40 C41 C42 120.0(4) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
N20 C99 C100 178.5(5) . . ?
C71 C70 H70 120.0 . . ?
C69 C70 C71 120.0(5) . . ?
C69 C70 H70 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0(5) . . ?
C70 C69 H69 120.0 . . ?
C94 C93 C92 120.0(5) . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C80 C79 C84 122.0(4) . . ?
C80 C79 As03 119.1(4) . . ?
C84 C79 As03 118.9(4) . . ?
C96 C95 C94 120.4(5) . . ?
C96 C95 H95 119.8 . . ?
C94 C95 H95 119.8 . . ?
C27 C26 H26 120.5 . . ?
C25 C26 C27 118.9(5) . . ?
C25 C26 H26 120.5 . . ?
C78 C77 H77 119.9 . . ?
C76 C77 C78 120.2(4) . . ?
C76 C77 H77 119.9 . . ?
C53 C52 H52 119.7 . . ?
C51 C52 C53 120.7(4) . . ?
C51 C52 H52 119.7 . . ?
N2 C2 Co04 176.1(4) . . ?
C33 C32 C31 118.6(5) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
N19 C97 C98 179.4(7) . . ?
C44 C43 As02 119.3(3) . . ?
C48 C43 C44 120.7(4) . . ?
C48 C43 As02 120.0(3) . . ?
C11 N9 C10 115.1(3) . . ?
C17 N13 C16 115.6(3) . . ?
C8 N8 C9 115.5(3) . . ?
C20 N16 C21 115.4(3) . . ?
C23 N17 C22 115.9(3) . . ?
C14 N12 C15 115.3(3) . . ?
C5 Co04 C1 91.10(18) . . ?
C5 Co04 C4 87.73(18) . . ?
C5 Co04 C6 88.28(18) . . ?
C5 Co04 C3 176.74(18) . . ?
C5 Co04 C2 90.51(18) . . ?
C1 Co04 C6 89.68(17) . . ?
C1 Co04 C3 90.11(18) . . ?
C1 Co04 C2 90.37(18) . . ?
C4 Co04 C1 176.41(18) . . ?
C4 Co04 C6 93.66(18) . . ?
C4 Co04 C3 91.24(18) . . ?
C4 Co04 C2 86.25(18) . . ?
C3 Co04 C6 88.70(18) . . ?
C2 Co04 C6 178.80(19) . . ?
C2 Co04 C3 92.50(18) . . ?
C49 As01 C55 107.55(18) . . ?
C61 As01 C49 106.68(18) . . ?
C61 As01 C55 116.50(17) . . ?
C67 As01 C49 112.73(17) . . ?
C67 As01 C61 109.02(18) . . ?
C67 As01 C55 104.52(18) . . ?
C25 As02 C31 108.29(19) . . ?
C25 As02 C43 111.05(19) . . ?
C37 As02 C31 112.45(19) . . ?
C37 As02 C25 107.13(18) . . ?
C37 As02 C43 106.68(18) . . ?
C43 As02 C31 111.18(18) . . ?
C91 As03 C73 111.30(18) . . ?
C85 As03 C91 108.60(19) . . ?
C85 As03 C73 113.33(18) . . ?
C85 As03 C79 108.66(19) . . ?
C79 As03 C91 107.87(19) . . ?
C79 As03 C73 106.91(19) . . ?

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
C58 C59 C60 C55 -0.1(6) . . . . ?
C58 C57 C56 C55 1.6(7) . . . . ?
C8 C23 N17 C22 -3.9(6) . . . . ?
C20 C17 N13 C16 0.6(6) . . . . ?
C7 C8 C23 C24 10.5(7) . . . . ?
C7 C8 C23 N17 -174.9(4) . . . . ?
C7 C8 N8 C9 178.9(4) . . . . ?
C59 C58 C57 C56 -1.4(7) . . . . ?
C59 C60 C55 C56 0.3(6) . . . . ?
C59 C60 C55 As01 -174.8(3) . . . . ?
C57 C58 C59 C60 0.6(7) . . . . ?
C57 C56 C55 C60 -1.1(7) . . . . ?
C57 C56 C55 As01 174.4(3) . . . . ?
C12 C11 N9 C10 179.3(4) . . . . ?
C9 C22 C21 C16 -2.7(6) . . . . ?
C9 C22 C21 N16 177.7(4) . . . . ?
C9 C22 N17 C23 -1.3(6) . . . . ?
C9 C10 C15 C16 -0.2(6) . . . . ?
C9 C10 C15 N12 179.5(4) . . . . ?
C9 C10 N9 C11 -179.1(4) . . . . ?
C22 C9 C10 C15 -3.2(6) . . . . ?
C22 C9 C10 N9 176.0(4) . . . . ?
C22 C9 N8 C8 -3.3(6) . . . . ?
C22 C21 N16 C20 -179.1(4) . . . . ?
C74 C75 C76 C77 -1.3(7) . . . . ?
C13 C14 C11 C12 2.4(6) . . . . ?
C13 C14 C11 N9 -177.8(4) . . . . ?
C13 C14 N12 C15 178.3(4) . . . . ?
C89 C88 C87 C86 1.4(8) . . . . ?
C89 C90 C85 C86 0.3(7) . . . . ?
C89 C90 C85 As03 177.3(3) . . . . ?
C14 C11 N9 C10 -0.5(6) . . . . ?
C88 C89 C90 C85 -0.8(7) . . . . ?
C10 C9 C22 C21 4.6(6) . . . . ?
C10 C9 C22 N17 -173.6(4) . . . . ?
C10 C9 N8 C8 175.4(4) . . . . ?
C10 C15 N12 C14 -0.2(6) . . . . ?
C66 C61 C62 C63 2.9(7) . . . . ?
C66 C65 C64 C63 2.0(7) . . . . ?
C68 C67 C72 C71 3.4(7) . . . . ?
C61 C66 C65 C64 -1.9(7) . . . . ?
C61 C62 C63 C64 -2.9(7) . . . . ?
C65 C66 C61 C62 -0.6(7) . . . . ?
C65 C66 C61 As01 -176.2(4) . . . . ?
C65 C64 C63 C62 0.4(7) . . . . ?
C75 C74 C73 C78 0.4(7) . . . . ?
C75 C74 C73 As03 -176.3(3) . . . . ?
C75 C76 C77 C78 -0.4(8) . . . . ?
C29 C30 C25 C26 0.6(7) . . . . ?
C29 C30 C25 As02 -172.3(3) . . . . ?
C34 C33 C32 C31 0.5(8) . . . . ?
C23 C8 N8 C9 -1.8(6) . . . . ?
C33 C34 C35 C36 1.4(8) . . . . ?
C80 C81 C82 C83 0.0(8) . . . . ?
C36 C31 C32 C33 1.0(7) . . . . ?
C67 C68 C69 C70 -1.8(8) . . . . ?
C67 C72 C71 C70 -2.4(7) . . . . ?
C24 C23 N17 C22 171.0(4) . . . . ?
C30 C29 C28 C27 -1.4(8) . . . . ?
C30 C25 C26 C27 0.1(7) . . . . ?
C91 C96 C95 C94 0.3(7) . . . . ?
C91 C92 C93 C94 0.9(7) . . . . ?
C16 C15 N12 C14 179.5(4) . . . . ?
C16 C21 N16 C20 1.3(6) . . . . ?
C39 C40 C41 C42 -0.1(7) . . . . ?
C39 C38 C37 C42 -2.5(7) . . . . ?
C39 C38 C37 As02 -174.2(3) . . . . ?
C90 C89 C88 C87 0.0(8) . . . . ?
C73 C74 C75 C76 1.2(7) . . . . ?
C73 C78 C77 C76 2.0(8) . . . . ?
C96 C91 C92 C93 1.6(7) . . . . ?
C35 C34 C33 C32 -1.7(8) . . . . ?
C35 C36 C31 C32 -1.2(7) . . . . ?
C35 C36 C31 As02 178.8(4) . . . . ?
C31 C36 C35 C34 0.1(7) . . . . ?
C72 C71 C70 C69 -0.6(8) . . . . ?
C71 C70 C69 C68 2.8(8) . . . . ?
C81 C80 C79 C84 0.2(7) . . . . ?
C81 C80 C79 As03 178.4(4) . . . . ?
C81 C82 C83 C84 0.5(9) . . . . ?
C83 C84 C79 C80 0.3(7) . . . . ?
C83 C84 C79 As03 -177.9(4) . . . . ?
C87 C86 C85 C90 1.0(7) . . . . ?
C87 C86 C85 As03 -176.0(4) . . . . ?
C50 C49 C54 C53 -1.4(7) . . . . ?
C50 C51 C52 C53 0.7(7) . . . . ?
C18 C17 N13 C16 -179.9(4) . . . . ?
C15 C10 N9 C11 0.1(6) . . . . ?
C15 C16 C21 C22 -0.8(6) . . . . ?
C15 C16 C21 N16 178.8(4) . . . . ?
C15 C16 N13 C17 -179.8(4) . . . . ?
C19 C20 C17 C18 0.0(6) . . . . ?
C19 C20 C17 N13 179.5(4) . . . . ?
C19 C20 N16 C21 179.5(4) . . . . ?
C45 C46 C47 C48 0.3(7) . . . . ?
C45 C44 C43 C48 -1.0(6) . . . . ?
C45 C44 C43 As02 178.8(3) . . . . ?
C17 C20 N16 C21 -0.3(6) . . . . ?
C11 C14 N12 C15 -0.2(6) . . . . ?
C85 C86 C87 C88 -1.9(7) . . . . ?
C54 C49 C50 C51 2.0(7) . . . . ?
C54 C53 C52 C51 -0.1(7) . . . . ?
C47 C46 C45 C44 -0.7(7) . . . . ?
C47 C48 C43 C44 0.6(7) . . . . ?
C47 C48 C43 As02 -179.2(3) . . . . ?
C28 C29 C30 C25 0.1(7) . . . . ?
C28 C27 C26 C25 -1.5(8) . . . . ?
C92 C91 C96 C95 -2.1(7) . . . . ?
C37 C42 C41 C40 -1.3(7) . . . . ?
C37 C38 C39 C40 1.0(7) . . . . ?
C21 C22 N17 C23 -179.5(4) . . . . ?
C21 C16 C15 C10 2.2(6) . . . . ?
C21 C16 C15 N12 -177.5(4) . . . . ?
C21 C16 N13 C17 0.3(6) . . . . ?
C41 C40 C39 C38 0.3(7) . . . . ?
C41 C42 C37 C38 2.7(7) . . . . ?
C41 C42 C37 As02 174.4(3) . . . . ?
C69 C68 C67 C72 -1.3(7) . . . . ?
C69 C68 C67 As01 178.9(4) . . . . ?
C93 C94 C95 C96 2.2(7) . . . . ?
C79 C80 C81 C82 -0.3(8) . . . . ?
C79 C84 C83 C82 -0.7(8) . . . . ?
C95 C94 C93 C92 -2.7(7) . . . . ?
C26 C27 C28 C29 2.1(8) . . . . ?
C77 C78 C73 C74 -2.0(7) . . . . ?
C77 C78 C73 As03 174.8(4) . . . . ?
C52 C53 C54 C49 0.5(7) . . . . ?
C52 C51 C50 C49 -1.6(7) . . . . ?
C43 C44 C45 C46 1.0(6) . . . . ?
C43 C48 C47 C46 -0.2(7) . . . . ?
N9 C10 C15 C16 -179.4(4) . . . . ?
N9 C10 C15 N12 0.3(6) . . . . ?
N13 C16 C15 C10 -177.6(4) . . . . ?
N13 C16 C15 N12 2.7(6) . . . . ?
N13 C16 C21 C22 179.0(4) . . . . ?
N13 C16 C21 N16 -1.3(6) . . . . ?
N8 C8 C23 C24 -168.9(4) . . . . ?
N8 C8 C23 N17 5.7(7) . . . . ?
N8 C9 C22 C21 -176.7(4) . . . . ?
N8 C9 C22 N17 5.1(6) . . . . ?
N8 C9 C10 C15 178.1(4) . . . . ?
N8 C9 C10 N9 -2.7(6) . . . . ?
N16 C20 C17 C18 179.8(4) . . . . ?
N16 C20 C17 N13 -0.6(7) . . . . ?
N17 C22 C21 C16 175.6(4) . . . . ?
N17 C22 C21 N16 -4.1(6) . . . . ?
N12 C14 C11 C12 -179.2(4) . . . . ?
N12 C14 C11 N9 0.6(7) . . . . ?
As01 C49 C50 C51 179.3(4) . . . . ?
As01 C49 C54 C53 -178.9(4) . . . . ?
As01 C61 C62 C63 178.3(4) . . . . ?
As01 C67 C72 C71 -176.9(3) . . . . ?
As02 C31 C32 C33 -179.1(4) . . . . ?
As02 C25 C26 C27 172.9(4) . . . . ?
As03 C91 C96 C95 172.2(4) . . . . ?
As03 C91 C92 C93 -172.8(3) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.634(6)
2 0.366(6)

_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jk004
_database_code_depnum_ccdc_archive 'CCDC 1515834'
_audit_update_record             
;
2016-11-09 deposited with the CCDC.
2017-02-16 downloaded from the CCDC.
;
_audit_creation_date             2016-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 Co1 N6, 3(C24 H20 P), C18 N12'
_chemical_formula_sum            'C96 H60 Co N18 P3'
_chemical_formula_weight         1617.46
_chemical_absolute_configuration ad
_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'
N N 0.0061 0.0033 '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'
Co Co 0.3494 0.9721 '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'

_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      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c'
_space_group_name_Hall           'R 3 -2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   27.5965(6)
_cell_length_b                   27.5965(6)
_cell_length_c                   18.6928(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     12328.6(6)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    16981
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0799 before and 0.0721 after correction.
The Ratio of minimum to maximum transmission is 0.9153.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5004
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49834
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.149
_diffrn_reflns_theta_max         25.149
_diffrn_reflns_theta_min         3.136
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.982
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                4366
_reflns_number_total             4871
_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 > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 1914 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(8)
_refine_ls_extinction_coef       0.00013(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4871
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.041
_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)+(0.0258P)²+11.3672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0659
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C26(H26), C12(H12), C28(H28), C23(H23), C19(H19), C10(H10),
 C17(H17), C20(H20), C22(H22), C18(H18), C11(H11), C32(H32), C13(H13), C16(H16),
  C14(H14), C31(H31), C25(H25), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Co1 Co 0.6667 0.3333 0.74351(4) 0.01422(17) Uani 1 3 d S T P . .
P002 P 0.58121(4) 0.62648(4) 0.32339(5) 0.0175(2) Uani 1 1 d . . . . .
N4 N 0.59488(11) 0.37618(11) 0.50105(14) 0.0139(6) Uani 1 1 d . . . . .
N5 N 0.71185(11) 0.44856(11) 0.49618(15) 0.0160(6) Uani 1 1 d . . . . .
N3 N 0.55062(13) 0.47021(13) 0.51603(16) 0.0289(8) Uani 1 1 d . . . . .
C4 C 0.61809(14) 0.43127(14) 0.50104(17) 0.0155(7) Uani 1 1 d . . . . .
C5 C 0.63045(14) 0.35662(13) 0.49889(18) 0.0128(7) Uani 1 1 d . . . . .
N2 N 0.65421(13) 0.42056(12) 0.65580(16) 0.0233(7) Uani 1 1 d . . . . .
C7 C 0.67631(14) 0.46728(13) 0.49659(19) 0.0168(7) Uani 1 1 d . . . . .
N1 N 0.57695(12) 0.33280(12) 0.83982(17) 0.0232(7) Uani 1 1 d . . . . .
N6 N 0.71687(15) 0.57423(13) 0.4838(2) 0.0466(10) Uani 1 1 d . . . . .
C6 C 0.68890(13) 0.39265(13) 0.49816(17) 0.0124(7) Uani 1 1 d . . . . .
C8 C 0.69953(15) 0.52745(15) 0.4905(2) 0.0256(8) Uani 1 1 d . . . . .
C3 C 0.58031(14) 0.45316(13) 0.50797(18) 0.0193(8) Uani 1 1 d . . . . .
C24 C 0.50930(17) 0.69721(17) 0.1618(2) 0.0313(9) Uani 1 1 d . . . . .
H24 H 0.4941 0.7122 0.1287 0.038 Uiso 1 1 calc R . . . .
C26 C 0.58801(15) 0.70584(15) 0.22723(19) 0.0234(8) Uani 1 1 d . . . . .
H26 H 0.6266 0.7266 0.2390 0.028 Uiso 1 1 calc R . . . .
C21 C 0.55393(14) 0.65383(14) 0.25820(18) 0.0186(8) Uani 1 1 d . . . . .
C12 C 0.76123(16) 0.76709(18) 0.3515(2) 0.0365(10) Uani 1 1 d . . . . .
H12 H 0.7982 0.7979 0.3552 0.044 Uiso 1 1 calc R . . . .
C28 C 0.5511(2) 0.53806(16) 0.2291(2) 0.0383(11) Uani 1 1 d . . . . .
H28 H 0.5254 0.5478 0.2094 0.046 Uiso 1 1 calc R . . . .
C23 C 0.47515(15) 0.64550(17) 0.19229(19) 0.0294(9) Uani 1 1 d . . . . .
H23 H 0.4366 0.6250 0.1803 0.035 Uiso 1 1 calc R . . . .
C19 C 0.46927(15) 0.61894(15) 0.47061(19) 0.0243(9) Uani 1 1 d . . . . .
H19 H 0.4458 0.6347 0.4769 0.029 Uiso 1 1 calc R . . . .
C15 C 0.53825(14) 0.61003(14) 0.40210(18) 0.0197(8) Uani 1 1 d . . . . .
C10 C 0.69343(15) 0.68405(16) 0.2914(2) 0.0274(9) Uani 1 1 d . . . . .
H10 H 0.6839 0.6574 0.2542 0.033 Uiso 1 1 calc R . . . .
C17 C 0.5018(2) 0.5585(2) 0.5108(3) 0.0562(15) Uani 1 1 d . . . . .
H17 H 0.5010 0.5328 0.5453 0.067 Uiso 1 1 calc R . . . .
C20 C 0.50438(14) 0.63364(15) 0.41166(19) 0.0220(8) Uani 1 1 d . . . . .
H20 H 0.5053 0.6598 0.3778 0.026 Uiso 1 1 calc R . . . .
C22 C 0.49722(15) 0.62359(16) 0.24042(19) 0.0257(8) Uani 1 1 d . . . . .
H22 H 0.4738 0.5880 0.2614 0.031 Uiso 1 1 calc R . . . .
C18 C 0.46839(17) 0.58152(18) 0.5200(2) 0.0389(11) Uani 1 1 d . . . . .
H18 H 0.4445 0.5717 0.5605 0.047 Uiso 1 1 calc R . . . .
C11 C 0.74771(15) 0.72821(17) 0.2974(2) 0.0323(9) Uani 1 1 d . . . . .
H11 H 0.7756 0.7318 0.2646 0.039 Uiso 1 1 calc R . . . .
C32 C 0.61932(17) 0.55103(16) 0.3180(2) 0.0370(10) Uani 1 1 d . . . . .
H32 H 0.6408 0.5699 0.3591 0.044 Uiso 1 1 calc R . . . .
C2 C 0.66046(13) 0.38796(14) 0.68677(18) 0.0166(7) Uani 1 1 d . . . . .
C9 C 0.65259(14) 0.67875(14) 0.34015(18) 0.0198(8) Uani 1 1 d . . . . .
C27 C 0.58271(15) 0.56636(14) 0.2886(2) 0.0254(8) Uani 1 1 d . . . . .
C1 C 0.60990(14) 0.33192(14) 0.80324(18) 0.0169(8) Uani 1 1 d . . . . .
C13 C 0.72108(17) 0.76121(18) 0.4000(2) 0.0399(11) Uani 1 1 d . . . . .
H13 H 0.7309 0.7876 0.4376 0.048 Uiso 1 1 calc R . . . .
C16 C 0.53687(19) 0.57210(19) 0.4516(2) 0.0431(12) Uani 1 1 d . . . . .
H16 H 0.5596 0.5555 0.4454 0.052 Uiso 1 1 calc R . . . .
C14 C 0.66669(15) 0.71743(16) 0.3945(2) 0.0280(9) Uani 1 1 d . . . . .
H14 H 0.6392 0.7140 0.4279 0.034 Uiso 1 1 calc R . . . .
C31 C 0.6244(2) 0.50803(18) 0.2872(3) 0.0560(16) Uani 1 1 d . . . . .
H31 H 0.6490 0.4971 0.3075 0.067 Uiso 1 1 calc R . . . .
C25 C 0.56534(17) 0.72714(16) 0.1792(2) 0.0306(9) Uani 1 1 d . . . . .
H25 H 0.5886 0.7627 0.1579 0.037 Uiso 1 1 calc R . . . .
C29 C 0.5571(3) 0.49554(18) 0.1985(3) 0.0563(15) Uani 1 1 d . . . . .
H29 H 0.5357 0.4765 0.1575 0.068 Uiso 1 1 calc R . . . .
C30 C 0.5935(2) 0.48104(18) 0.2269(3) 0.0598(17) Uani 1 1 d . . . . .
H30 H 0.5977 0.4522 0.2052 0.072 Uiso 1 1 calc R . . . .


_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
Co1 C2 1.920(4) 2_655 ?
Co1 C2 1.920(4) . ?
Co1 C2 1.920(4) 3_665 ?
Co1 C1 1.908(4) . ?
Co1 C1 1.908(4) 3_665 ?
Co1 C1 1.908(4) 2_655 ?
P002 C21 1.786(3) . ?
P002 C15 1.800(3) . ?
P002 C9 1.794(3) . ?
P002 C27 1.802(4) . ?
N4 C4 1.322(4) . ?
N4 C5 1.336(4) . ?
N5 C7 1.317(4) . ?
N5 C6 1.344(4) . ?
N3 C3 1.141(4) . ?
C4 C7 1.407(5) . ?
C4 C3 1.448(5) . ?
C5 C6 1.456(5) 2_655 ?
C5 C6 1.410(5) . ?
N2 C2 1.153(4) . ?
C7 C8 1.455(5) . ?
N1 C1 1.147(4) . ?
N6 C8 1.137(4) . ?
C6 C5 1.456(5) 3_665 ?
C24 H24 0.9500 . ?
C24 C23 1.380(5) . ?
C24 C25 1.379(5) . ?
C26 H26 0.9500 . ?
C26 C21 1.389(5) . ?
C26 C25 1.383(5) . ?
C21 C22 1.396(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.382(5) . ?
C12 C13 1.377(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.387(6) . ?
C28 C29 1.388(6) . ?
C23 H23 0.9500 . ?
C23 C22 1.383(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(5) . ?
C19 C18 1.376(5) . ?
C15 C20 1.392(5) . ?
C15 C16 1.384(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(5) . ?
C10 C9 1.399(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.367(6) . ?
C17 C16 1.393(6) . ?
C20 H20 0.9500 . ?
C22 H22 0.9500 . ?
C18 H18 0.9500 . ?
C11 H11 0.9500 . ?
C32 H32 0.9500 . ?
C32 C27 1.390(5) . ?
C32 C31 1.388(6) . ?
C9 C14 1.381(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(5) . ?
C16 H16 0.9500 . ?
C14 H14 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.386(7) . ?
C25 H25 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.361(8) . ?
C30 H30 0.9500 . ?

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
C2 Co1 C2 92.41(14) 3_665 2_655 ?
C2 Co1 C2 92.41(14) 2_655 . ?
C2 Co1 C2 92.42(14) 3_665 . ?
C1 Co1 C2 175.96(15) 2_655 . ?
C1 Co1 C2 91.59(14) . 2_655 ?
C1 Co1 C2 86.82(13) . . ?
C1 Co1 C2 175.95(16) . 3_665 ?
C1 Co1 C2 91.59(14) 2_655 3_665 ?
C1 Co1 C2 86.82(13) 2_655 2_655 ?
C1 Co1 C2 175.95(15) 3_665 2_655 ?
C1 Co1 C2 91.59(14) 3_665 . ?
C1 Co1 C2 86.82(13) 3_665 3_665 ?
C1 Co1 C1 89.23(14) 2_655 . ?
C1 Co1 C1 89.22(14) 2_655 3_665 ?
C1 Co1 C1 89.22(14) 3_665 . ?
C21 P002 C15 107.51(16) . . ?
C21 P002 C9 107.75(16) . . ?
C21 P002 C27 110.56(16) . . ?
C15 P002 C27 112.25(16) . . ?
C9 P002 C15 112.34(17) . . ?
C9 P002 C27 106.37(16) . . ?
C4 N4 C5 115.7(3) . . ?
C7 N5 C6 115.7(3) . . ?
N4 C4 C7 122.5(3) . . ?
N4 C4 C3 116.3(3) . . ?
C7 C4 C3 121.1(3) . . ?
N4 C5 C6 121.9(3) . . ?
N4 C5 C6 118.2(3) . 2_655 ?
C6 C5 C6 119.9(4) . 2_655 ?
N5 C7 C4 122.3(3) . . ?
N5 C7 C8 117.2(3) . . ?
C4 C7 C8 120.4(3) . . ?
N5 C6 C5 118.2(3) . 3_665 ?
N5 C6 C5 121.7(3) . . ?
C5 C6 C5 120.1(4) . 3_665 ?
N6 C8 C7 178.0(5) . . ?
N3 C3 C4 177.5(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C25 C24 C23 120.2(3) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C21 119.6(3) . . ?
C26 C21 P002 120.7(3) . . ?
C26 C21 C22 119.7(3) . . ?
C22 C21 P002 119.5(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0(4) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(5) . . ?
C29 C28 H28 120.0 . . ?
C24 C23 H23 120.1 . . ?
C24 C23 C22 119.9(3) . . ?
C22 C23 H23 120.1 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(3) . . ?
C20 C15 P002 119.9(3) . . ?
C16 C15 P002 120.2(3) . . ?
C16 C15 C20 119.8(3) . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0(4) . . ?
C9 C10 H10 120.0 . . ?
C18 C17 H17 119.6 . . ?
C18 C17 C16 120.9(4) . . ?
C16 C17 H17 119.6 . . ?
C19 C20 C15 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.2(4) . . ?
C17 C18 H18 119.9 . . ?
C12 C11 C10 119.7(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C27 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C27 119.7(5) . . ?
N2 C2 Co1 175.6(3) . . ?
C10 C9 P002 118.3(3) . . ?
C14 C9 P002 121.4(3) . . ?
C14 C9 C10 119.8(3) . . ?
C28 C27 P002 120.7(3) . . ?
C28 C27 C32 119.6(4) . . ?
C32 C27 P002 119.5(3) . . ?
N1 C1 Co1 177.8(3) . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.9(4) . . ?
C14 C13 H13 119.6 . . ?
C15 C16 C17 119.2(4) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C9 C14 C13 119.5(4) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0(5) . . ?
C30 C31 H31 120.0 . . ?
C24 C25 C26 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.3(5) . . ?
C30 C29 H29 119.8 . . ?
C31 C30 H30 119.8 . . ?
C29 C30 C31 120.4(4) . . ?
C29 C30 H30 119.8 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
