# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_linear_polyiodide
_database_code_depnum_ccdc_archive 'CCDC 2041514'
loop_
_audit_author_name
_audit_author_address
'Poreba Tomasz'
;European Synchrotron Radiation Facility
France
;
_audit_update_record             
;
2020-10-30 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT434_linear_polyiodide   
;
PROBLEM: Short Inter HL..HL Contact I1       ..I7               3.35 Ang.
RESPONSE: Typical feature observed in polyhalides
;
# Added during the CSD deposition process: Friday 30 October 2020 10:15 AM
# end Validation Reply Form

_audit_creation_date             2020-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
tomasz.poreba@esrf.fr
_chemical_name_common            
'poly-[tris(1,10-phenanthrolin-1-ium 1,10-phenanthroline) heptaiodide]'
_chemical_name_systematic        
'poly-[tris(1,10-phenanthrolin-1-ium 1,10-phenanthroline) heptaiodide]'
_chemical_formula_moiety         'I7, 3(C12 H8 N2), 3(C12 H9 N2)'
_chemical_formula_sum            'C72 H51 I7 N12'
_chemical_formula_weight         1972.55
_chemical_absolute_configuration ?
_chemical_melting_point          363
_chemical_oxdiff_formula         ' C30 H24 N6 I7'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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                   24.0054(3)
_cell_length_b                   12.4116(2)
_cell_length_c                   22.5277(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6712.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17987
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.5980
_cell_measurement_theta_min      3.9850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    25.833
_exptl_absorpt_correction_T_max  0.397
_exptl_absorpt_correction_T_min  0.003
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3752
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 -7 0 0.0422
9 7 0 0.0422
12 -5 0 0.0642
-12 5 0 0.0642
-1 -1 14 0.3851
1 1 -14 0.3851

_exptl_crystal_size_max          0.793
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.084
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-8.9998 -6.9981 -0.0000 -0.2089 -1.0095 0.1575
8.9998 6.9981 0.0000 0.2089 1.0095 -0.1575
11.9950 -5.0000 -0.0035 0.9428 -0.2708 0.1254
-11.9950 5.0000 0.0035 -0.9428 0.2708 -0.1254
-0.9979 -1.0014 13.9955 -0.0913 0.0244 0.9632
0.9979 1.0014 -13.9955 0.0913 -0.0244 -0.9632

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32488
_diffrn_reflns_point_group_measured_fraction_full 0.794
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         3.925
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00 -16.00   0.50    1.00    --  -86.25 125.00 -30.00  160
  2  ω     33.00  71.00   0.50    1.00    --  107.75 -38.00-180.00   76
  3  ω     33.00  71.00   0.50    1.00    --  107.75 -38.00  60.00   76
  4  ω     40.00  70.00   0.50    1.00    --  107.75 -38.00  30.00   60
  5  ω     33.00  71.00   0.50    1.00    --  107.75 -38.00 150.00   76
  6  ω     83.00 128.00   0.50    1.00    --  107.75 -77.00  90.00   90
  7  ω     39.00 111.00   0.50    1.00    --  107.75 -99.00 120.00  144
  8  ω     57.00 121.00   0.50    0.50    --   49.71-178.00  90.00  128
  9  ω     98.00 178.00   0.50    1.00    --  107.75  38.00  60.00  160
 10  ω    -71.00 -11.00   0.50    1.00    --  -86.25  38.00   0.00  120
 11  ω   -120.00   7.00   0.50    0.50    --  -49.71   0.00 120.00  254
 12  ω   -120.00 -38.00   0.50    0.50    --  -49.71-178.00-150.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0592675000
_diffrn_orient_matrix_UB_12      -0.0463662000
_diffrn_orient_matrix_UB_13      -0.0056125000
_diffrn_orient_matrix_UB_21      0.0244469000
_diffrn_orient_matrix_UB_22      0.1128090000
_diffrn_orient_matrix_UB_23      0.0115551000
_diffrn_orient_matrix_UB_31      0.0007080000
_diffrn_orient_matrix_UB_32      -0.0234227000
_diffrn_orient_matrix_UB_33      0.0671961000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.546
_reflns_Friedel_fraction_full    0.579
_reflns_Friedel_fraction_max     0.575
_reflns_number_gt                9045
_reflns_number_total             9743
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.9b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9b (Rigaku OD, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.242
_refine_diff_density_min         -2.371
_refine_diff_density_rms         0.170
_refine_ls_abs_structure_details 
;
 Flack x determined using 2953 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         9743
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²+81.9529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1391
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C6C-C12C
 1.38 with sigma of 0.02
 C11C-C5C
 1.38 with sigma of 0.02
 C1E-C11E
 1.38 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C6D) = Uanis(C5D) = Uanis(C11D) = Uanis(C4D) = Uanis(C3D) = Uanis(C2D) =
Uanis(C1D) = Uanis(C10D) = Uanis(C12D) = Uanis(C7D) = Uanis(C8D) = Uanis(C9D)
Uanis(C2E) = Uanis(C3E) = Uanis(C4E) = Uanis(C11E) = Uanis(C1E) = Uanis(C5E) =
Uanis(C6E) = Uanis(C12E) = Uanis(C10E) = Uanis(C7E) = Uanis(C8E) = Uanis(C9E)
Uanis(C2F) = Uanis(C3F) = Uanis(C4F) = Uanis(C11F) = Uanis(C1F) = Uanis(C5F) =
Uanis(C6F) = Uanis(C12F) = Uanis(C10F) = Uanis(C7F) = Uanis(C8F) = Uanis(C9F)
Uanis(C9) = Uanis(C8) = Uanis(C7) = Uanis(C12) = Uanis(C10) = Uanis(C1) =
Uanis(C6) = Uanis(C5) = Uanis(C11) = Uanis(C2) = Uanis(C3) = Uanis(C4)
Uanis(C9B) = Uanis(C8B) = Uanis(C7B) = Uanis(C12B) = Uanis(C6B) = Uanis(C5B) =
Uanis(C11B) = Uanis(C4B) = Uanis(C3B) = Uanis(C2B) = Uanis(C1B) = Uanis(C10B)
Uanis(C9C) = Uanis(C8C) = Uanis(C7C) = Uanis(C12C) = Uanis(C10C) = Uanis(C6C) =
Uanis(C5C) = Uanis(C11C) = Uanis(C4C) = Uanis(C1C) = Uanis(C2C) = Uanis(C3C)
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N1B(H1B), N1C(H1C), C4(H4), C5(H5), C4B(H4B), C7F(H7F), C9F(H9F),
 C7(H7), C2E(H2E), C2F(H2F), C8F(H8F), C9E(H9E), C3F(H3F), C9D(H9D), C5D(H5D),
 C8(H8), C2D(H2D), C4F(H4F), C6(H6), C8D(H8D), C7B(H7B), C8C(H8C), C8E(H8E),
 C2(H2), C6B(H6B), C5C(H5C), C2B(H2B), C7E(H7E), C5B(H5B), C4E(H4E), C3(H3),
 C9(H9), C4C(H4C), C3C(H3C), C7D(H7D), C5E(H5E), C3B(H3B), C6F(H6F), C2C(H2C),
 C5F(H5F), C3E(H3E), C6C(H6C), C9C(H9C), C8B(H8B), C3D(H3D), C9B(H9B), C6E(H6E),
  C6D(H6D), C4D(H4D), C7C(H7C)
;
_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
I2 I 0.61356(6) 0.05349(8) 0.21555(6) 0.0400(3) Uani 1 1 d . . . . .
I6 I 0.64212(6) 0.10621(9) 0.78172(7) 0.0459(3) Uani 1 1 d . . . . .
I5 I 0.65848(5) 0.11293(8) 0.63684(9) 0.0506(4) Uani 1 1 d . . . . .
I3 I 0.63493(6) 0.06395(9) 0.35240(7) 0.0492(4) Uani 1 1 d . . . . .
I4 I 0.65578(5) 0.09376(10) 0.49158(8) 0.0547(4) Uani 1 1 d . . . . .
I7 I 0.62146(6) 0.08451(10) 0.92700(9) 0.0630(5) Uani 1 1 d . . . . .
I1 I 0.60683(5) 0.06380(12) 0.07459(10) 0.0707(5) Uani 1 1 d . . . . .
N1E N 0.5464(5) 0.6184(9) 0.6103(6) 0.023(3) Uani 1 1 d . . . . .
N1F N 0.5406(5) 0.6067(9) 0.4397(6) 0.028(3) Uani 1 1 d . . . . .
N2B N 0.4144(5) 0.5623(11) 0.5617(6) 0.030(3) Uani 1 1 d . . . . .
N1D N 0.5345(5) 0.6134(10) 0.7788(6) 0.030(3) Uani 1 1 d . . . . .
N1 N 0.4770(5) 0.4096(10) 0.7731(7) 0.031(3) Uani 1 1 d . . . . .
H1 H 0.489943 0.471133 0.762334 0.038 Uiso 1 1 calc R . . . .
N2D N 0.6102(6) 0.4674(11) 0.7336(7) 0.034(3) Uani 1 1 d . . . . .
N2E N 0.6169(5) 0.4659(10) 0.5625(6) 0.026(3) Uani 1 1 d . . . . .
N2C N 0.4058(6) 0.5454(11) 0.3989(6) 0.031(3) Uani 1 1 d . . . . .
N2 N 0.4093(5) 0.5643(11) 0.7238(7) 0.029(3) Uani 1 1 d . . . . .
N1B N 0.4878(5) 0.4142(9) 0.6108(6) 0.027(3) Uani 1 1 d . . . . .
H1B H 0.499740 0.476460 0.599986 0.032 Uiso 1 1 calc R . . . .
C10E C 0.6385(6) 0.5633(13) 0.5770(8) 0.0313(10) Uani 1 1 d . . . . .
N1C N 0.4807(5) 0.4024(10) 0.4464(6) 0.027(3) Uani 1 1 d . . . . .
H1C H 0.491173 0.465627 0.435521 0.032 Uiso 1 1 calc R . . . .
C10F C 0.6323(6) 0.5470(12) 0.4073(8) 0.0303(10) Uani 1 1 d . . . . .
C4 C 0.4382(6) 0.2091(13) 0.8069(8) 0.0297(10) Uani 1 1 d . . . . .
H4 H 0.425389 0.141485 0.818402 0.036 Uiso 1 1 calc R . . . .
C1 C 0.4215(6) 0.3872(12) 0.7670(8) 0.0297(10) Uani 1 1 d . . . . .
N2F N 0.6087(5) 0.4497(10) 0.3921(7) 0.031(3) Uani 1 1 d . . . . .
C10 C 0.3852(6) 0.4665(12) 0.7411(8) 0.0297(10) Uani 1 1 d . . . . .
C11 C 0.4009(6) 0.2843(12) 0.7824(8) 0.0297(10) Uani 1 1 d . . . . .
C5 C 0.3433(6) 0.2614(12) 0.7734(8) 0.0297(10) Uani 1 1 d . . . . .
H5 H 0.329336 0.193870 0.783447 0.036 Uiso 1 1 calc R . . . .
C1E C 0.6006(6) 0.6442(11) 0.6017(8) 0.0313(10) Uani 1 1 d D . . . .
C11B C 0.4126(6) 0.2861(12) 0.6202(8) 0.0299(10) Uani 1 1 d . . . . .
C1B C 0.4321(6) 0.3888(12) 0.6035(8) 0.0299(10) Uani 1 1 d . . . . .
C1F C 0.5960(6) 0.6293(12) 0.4327(8) 0.0303(10) Uani 1 1 d . . . . .
C4B C 0.4510(6) 0.2140(11) 0.6447(8) 0.0299(10) Uani 1 1 d . . . . .
H4B H 0.438859 0.146082 0.656376 0.036 Uiso 1 1 calc R . . . .
C11F C 0.6180(6) 0.7307(12) 0.4457(8) 0.0303(10) Uani 1 1 d . . . . .
C7F C 0.7223(6) 0.4876(12) 0.3763(8) 0.0303(10) Uani 1 1 d . . . . .
H7F H 0.759845 0.500254 0.368627 0.036 Uiso 1 1 calc R . . . .
C1D C 0.5883(7) 0.6446(13) 0.7723(8) 0.0334(11) Uani 1 1 d . . . . .
C10B C 0.3950(6) 0.4651(13) 0.5776(8) 0.0299(10) Uani 1 1 d . . . . .
C12 C 0.3280(7) 0.4412(12) 0.7336(8) 0.0297(10) Uani 1 1 d . . . . .
C9F C 0.6436(6) 0.3754(13) 0.3715(8) 0.0303(10) Uani 1 1 d . . . . .
H9F H 0.628980 0.308352 0.361677 0.036 Uiso 1 1 calc R . . . .
C7 C 0.2933(7) 0.5195(12) 0.7085(7) 0.0297(10) Uani 1 1 d . . . . .
H7 H 0.255824 0.505356 0.701454 0.036 Uiso 1 1 calc R . . . .
C12E C 0.6948(6) 0.5902(13) 0.5703(9) 0.0313(10) Uani 1 1 d . . . . .
C2E C 0.5119(6) 0.6907(11) 0.6320(8) 0.0313(10) Uani 1 1 d . . . . .
H2E H 0.474643 0.672278 0.636994 0.038 Uiso 1 1 calc R . . . .
C10D C 0.6287(7) 0.5682(13) 0.7475(8) 0.0334(11) Uani 1 1 d . . . . .
C2F C 0.5078(6) 0.6838(13) 0.4614(8) 0.0303(10) Uani 1 1 d . . . . .
H2F H 0.470205 0.667798 0.466148 0.036 Uiso 1 1 calc R . . . .
C8F C 0.7004(6) 0.3908(12) 0.3637(8) 0.0303(10) Uani 1 1 d . . . . .
H8F H 0.722853 0.335060 0.349983 0.036 Uiso 1 1 calc R . . . .
C9E C 0.6518(6) 0.3907(13) 0.5424(8) 0.0313(10) Uani 1 1 d . . . . .
H9E H 0.637763 0.322865 0.533283 0.038 Uiso 1 1 calc R . . . .
C1C C 0.4271(6) 0.3715(13) 0.4393(8) 0.0336(11) Uani 1 1 d . . . . .
C3F C 0.5255(6) 0.7866(12) 0.4774(8) 0.0303(10) Uani 1 1 d . . . . .
H3F H 0.501134 0.838301 0.492245 0.036 Uiso 1 1 calc R . . . .
C9D C 0.6464(7) 0.3989(13) 0.7139(8) 0.0334(11) Uani 1 1 d . . . . .
H9D H 0.633972 0.329707 0.705235 0.040 Uiso 1 1 calc R . . . .
C5D C 0.6648(6) 0.7770(13) 0.7795(8) 0.0334(11) Uani 1 1 d . . . . .
H5D H 0.675946 0.846607 0.789073 0.040 Uiso 1 1 calc R . . . .
C12F C 0.6891(6) 0.5711(12) 0.4011(8) 0.0303(10) Uani 1 1 d . . . . .
C8 C 0.3164(7) 0.6189(12) 0.6945(8) 0.0297(10) Uani 1 1 d . . . . .
H8 H 0.294098 0.673762 0.679402 0.036 Uiso 1 1 calc R . . . .
C12B C 0.3385(6) 0.4357(13) 0.5704(8) 0.0299(10) Uani 1 1 d . . . . .
C2D C 0.4981(7) 0.6821(13) 0.8019(8) 0.0334(11) Uani 1 1 d . . . . .
H2D H 0.461304 0.660037 0.806475 0.040 Uiso 1 1 calc R . . . .
C4F C 0.5816(6) 0.8065(13) 0.4699(8) 0.0303(10) Uani 1 1 d . . . . .
H4F H 0.595726 0.873106 0.481392 0.036 Uiso 1 1 calc R . . . .
C10C C 0.3874(6) 0.4484(13) 0.4139(8) 0.0336(11) Uani 1 1 d . . . . .
C6 C 0.3088(7) 0.3362(12) 0.7506(8) 0.0297(10) Uani 1 1 d . . . . .
H6 H 0.271324 0.319337 0.745699 0.036 Uiso 1 1 calc R . . . .
C8D C 0.7037(7) 0.4220(13) 0.7047(7) 0.0334(11) Uani 1 1 d . . . . .
H8D H 0.728060 0.370560 0.689643 0.040 Uiso 1 1 calc R . . . .
C7B C 0.3033(6) 0.5119(13) 0.5453(7) 0.0299(10) Uani 1 1 d . . . . .
H7B H 0.265827 0.495820 0.539884 0.036 Uiso 1 1 calc R . . . .
C12D C 0.6838(7) 0.5990(13) 0.7416(8) 0.0334(11) Uani 1 1 d . . . . .
C12C C 0.3313(7) 0.4143(12) 0.4076(8) 0.0336(11) Uani 1 1 d D . . . .
C8C C 0.3124(7) 0.5915(12) 0.3683(8) 0.0336(11) Uani 1 1 d . . . . .
H8C H 0.288154 0.641999 0.352115 0.040 Uiso 1 1 calc R . . . .
C8E C 0.7095(7) 0.4100(13) 0.5345(8) 0.0313(10) Uani 1 1 d . . . . .
H8E H 0.732559 0.355604 0.520245 0.038 Uiso 1 1 calc R . . . .
C2 C 0.5103(7) 0.3359(12) 0.7957(7) 0.0297(10) Uani 1 1 d . . . . .
H2 H 0.547811 0.352968 0.799615 0.036 Uiso 1 1 calc R . . . .
C6B C 0.3199(6) 0.3310(12) 0.5873(7) 0.0299(10) Uani 1 1 d . . . . .
H6B H 0.282860 0.311938 0.581656 0.036 Uiso 1 1 calc R . . . .
C5C C 0.3514(6) 0.2379(13) 0.4472(8) 0.0336(11) Uani 1 1 d D . . . .
H5C H 0.339286 0.169226 0.457502 0.040 Uiso 1 1 calc R . . . .
C2B C 0.5223(6) 0.3445(11) 0.6338(8) 0.0299(10) Uani 1 1 d . . . . .
H2B H 0.559362 0.364823 0.638386 0.036 Uiso 1 1 calc R . . . .
C7E C 0.7309(7) 0.5073(13) 0.5478(8) 0.0313(10) Uani 1 1 d . . . . .
H7E H 0.768635 0.520853 0.542383 0.038 Uiso 1 1 calc R . . . .
C5B C 0.3561(6) 0.2581(12) 0.6119(8) 0.0299(10) Uani 1 1 d . . . . .
H5B H 0.343496 0.190295 0.623107 0.036 Uiso 1 1 calc R . . . .
C4E C 0.5821(6) 0.8234(11) 0.6388(8) 0.0313(10) Uani 1 1 d . . . . .
H4E H 0.593568 0.893242 0.647392 0.038 Uiso 1 1 calc R . . . .
C3 C 0.4930(7) 0.2347(12) 0.8140(8) 0.0297(10) Uani 1 1 d . . . . .
H3 H 0.517978 0.185960 0.830519 0.036 Uiso 1 1 calc R . . . .
C9 C 0.3727(6) 0.6355(13) 0.7030(7) 0.0297(10) Uani 1 1 d . . . . .
H9 H 0.386458 0.703272 0.693332 0.036 Uiso 1 1 calc R . . . .
C4C C 0.4490(6) 0.1971(13) 0.4807(8) 0.0336(11) Uani 1 1 d . . . . .
H4C H 0.438626 0.128427 0.493084 0.040 Uiso 1 1 calc R . . . .
C3C C 0.5021(7) 0.2298(12) 0.4872(8) 0.0336(11) Uani 1 1 d . . . . .
H3C H 0.528552 0.183014 0.502853 0.040 Uiso 1 1 calc R . . . .
C7D C 0.7215(7) 0.5251(12) 0.7191(8) 0.0334(11) Uani 1 1 d . . . . .
H7D H 0.758616 0.544391 0.713627 0.040 Uiso 1 1 calc R . . . .
C5E C 0.6793(6) 0.7707(13) 0.6058(8) 0.0313(10) Uani 1 1 d . . . . .
H5E H 0.693068 0.839371 0.613318 0.038 Uiso 1 1 calc R . . . .
C3B C 0.5067(6) 0.2409(11) 0.6521(7) 0.0299(10) Uani 1 1 d . . . . .
H3B H 0.532273 0.192813 0.668229 0.036 Uiso 1 1 calc R . . . .
C11C C 0.4083(6) 0.2671(13) 0.4549(8) 0.0336(11) Uani 1 1 d D . . . .
C6F C 0.7091(6) 0.6747(12) 0.4152(8) 0.0303(10) Uani 1 1 d . . . . .
H6F H 0.746618 0.690092 0.409325 0.036 Uiso 1 1 calc R . . . .
C2C C 0.5174(7) 0.3336(13) 0.4706(8) 0.0336(11) Uani 1 1 d . . . . .
H2C H 0.553981 0.355938 0.476449 0.040 Uiso 1 1 calc R . . . .
C5F C 0.6754(6) 0.7524(12) 0.4371(8) 0.0303(10) Uani 1 1 d . . . . .
H5F H 0.689770 0.819768 0.446583 0.036 Uiso 1 1 calc R . . . .
C3E C 0.5294(6) 0.7941(11) 0.6478(8) 0.0313(10) Uani 1 1 d . . . . .
H3E H 0.504252 0.842406 0.664511 0.038 Uiso 1 1 calc R . . . .
C11E C 0.6198(6) 0.7491(11) 0.6166(8) 0.0313(10) Uani 1 1 d D . . . .
C6C C 0.3161(6) 0.3087(11) 0.4254(8) 0.0336(11) Uani 1 1 d D . . . .
H6C H 0.279029 0.288345 0.421507 0.040 Uiso 1 1 calc R . . . .
C9C C 0.3702(6) 0.6166(13) 0.3778(8) 0.0336(11) Uani 1 1 d . . . . .
H9C H 0.382991 0.685353 0.368571 0.040 Uiso 1 1 calc R . . . .
C8B C 0.3234(6) 0.6108(12) 0.5284(7) 0.0299(10) Uani 1 1 d . . . . .
H8B H 0.300013 0.661324 0.510935 0.036 Uiso 1 1 calc R . . . .
C3D C 0.5129(7) 0.7876(13) 0.8200(8) 0.0334(11) Uani 1 1 d . . . . .
H3D H 0.486486 0.833499 0.836363 0.040 Uiso 1 1 calc R . . . .
C9B C 0.3808(6) 0.6348(13) 0.5381(8) 0.0299(10) Uani 1 1 d . . . . .
H9B H 0.394732 0.702148 0.527582 0.036 Uiso 1 1 calc R . . . .
C6E C 0.7139(6) 0.6957(12) 0.5855(8) 0.0313(10) Uani 1 1 d . . . . .
H6E H 0.751422 0.712238 0.581105 0.038 Uiso 1 1 calc R . . . .
C6D C 0.7008(7) 0.7073(13) 0.7590(8) 0.0334(11) Uani 1 1 d . . . . .
H6D H 0.737977 0.727243 0.755320 0.040 Uiso 1 1 calc R . . . .
C4D C 0.5668(7) 0.8207(13) 0.8129(8) 0.0334(11) Uani 1 1 d . . . . .
H4D H 0.577397 0.889872 0.824034 0.040 Uiso 1 1 calc R . . . .
C7C C 0.2941(7) 0.4902(13) 0.3842(8) 0.0336(11) Uani 1 1 d . . . . .
H7C H 0.256763 0.472032 0.379233 0.040 Uiso 1 1 calc R . . . .
C11D C 0.6083(7) 0.7447(13) 0.7870(8) 0.0334(11) 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
I2 I3 3.128(2) . ?
N1E C1E 1.353(19) . ?
N1E C2E 1.315(19) . ?
N1F C1F 1.368(19) . ?
N1F C2F 1.332(19) . ?
N2B C10B 1.34(2) . ?
N2B C9B 1.32(2) . ?
N1D C1D 1.35(2) . ?
N1D C2D 1.33(2) . ?
N1 H1 0.8600 . ?
N1 C1 1.367(19) . ?
N1 C2 1.32(2) . ?
N2D C10D 1.36(2) . ?
N2D C9D 1.29(2) . ?
N2E C10E 1.36(2) . ?
N2E C9E 1.33(2) . ?
N2C C10C 1.33(2) . ?
N2C C9C 1.32(2) . ?
N2 C10 1.40(2) . ?
N2 C9 1.33(2) . ?
N1B H1B 0.8600 . ?
N1B C1B 1.382(19) . ?
N1B C2B 1.306(19) . ?
C10E C1E 1.47(2) . ?
C10E C12E 1.40(2) . ?
N1C H1C 0.8600 . ?
N1C C1C 1.352(19) . ?
N1C C2C 1.34(2) . ?
C10F N2F 1.38(2) . ?
C10F C1F 1.46(2) . ?
C10F C12F 1.40(2) . ?
C4 H4 0.9300 . ?
C4 C11 1.41(2) . ?
C4 C3 1.36(2) . ?
C1 C10 1.44(2) . ?
C1 C11 1.41(2) . ?
N2F C9F 1.33(2) . ?
C10 C12 1.42(2) . ?
C11 C5 1.43(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.35(2) . ?
C1E C11E 1.421(17) . ?
C11B C1B 1.41(2) . ?
C11B C4B 1.40(2) . ?
C11B C5B 1.41(2) . ?
C1B C10B 1.42(2) . ?
C1F C11F 1.40(2) . ?
C4B H4B 0.9300 . ?
C4B C3B 1.39(2) . ?
C11F C4F 1.40(2) . ?
C11F C5F 1.42(2) . ?
C7F H7F 0.9300 . ?
C7F C8F 1.34(2) . ?
C7F C12F 1.42(2) . ?
C1D C10D 1.47(2) . ?
C1D C11D 1.37(2) . ?
C10B C12B 1.41(2) . ?
C12 C7 1.40(2) . ?
C12 C6 1.43(2) . ?
C9F H9F 0.9300 . ?
C9F C8F 1.39(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.39(2) . ?
C12E C7E 1.44(2) . ?
C12E C6E 1.43(2) . ?
C2E H2E 0.9300 . ?
C2E C3E 1.40(2) . ?
C10D C12D 1.38(2) . ?
C2F H2F 0.9300 . ?
C2F C3F 1.39(2) . ?
C8F H8F 0.9300 . ?
C9E H9E 0.9300 . ?
C9E C8E 1.42(2) . ?
C1C C10C 1.46(2) . ?
C1C C11C 1.42(2) . ?
C3F H3F 0.9300 . ?
C3F C4F 1.38(2) . ?
C9D H9D 0.9300 . ?
C9D C8D 1.42(2) . ?
C5D H5D 0.9300 . ?
C5D C6D 1.31(2) . ?
C5D C11D 1.42(2) . ?
C12F C6F 1.41(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.38(2) . ?
C12B C7B 1.39(2) . ?
C12B C6B 1.43(2) . ?
C2D H2D 0.9300 . ?
C2D C3D 1.42(2) . ?
C4F H4F 0.9300 . ?
C10C C12C 1.42(2) . ?
C6 H6 0.9300 . ?
C8D H8D 0.9300 . ?
C8D C7D 1.39(2) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.37(2) . ?
C12D C7D 1.39(2) . ?
C12D C6D 1.46(2) . ?
C12C C6C 1.418(17) . ?
C12C C7C 1.40(2) . ?
C8C H8C 0.9300 . ?
C8C C9C 1.44(2) . ?
C8C C7C 1.38(2) . ?
C8E H8E 0.9300 . ?
C8E C7E 1.35(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.39(2) . ?
C6B H6B 0.9300 . ?
C6B C5B 1.37(2) . ?
C5C H5C 0.9300 . ?
C5C C11C 1.424(17) . ?
C5C C6C 1.32(2) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.40(2) . ?
C7E H7E 0.9300 . ?
C5B H5B 0.9300 . ?
C4E H4E 0.9300 . ?
C4E C3E 1.33(2) . ?
C4E C11E 1.38(2) . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C4C H4C 0.9300 . ?
C4C C3C 1.35(2) . ?
C4C C11C 1.43(2) . ?
C3C H3C 0.9300 . ?
C3C C2C 1.39(2) . ?
C7D H7D 0.9300 . ?
C5E H5E 0.9300 . ?
C5E C11E 1.47(2) . ?
C5E C6E 1.33(2) . ?
C3B H3B 0.9300 . ?
C6F H6F 0.9300 . ?
C6F C5F 1.35(2) . ?
C2C H2C 0.9300 . ?
C5F H5F 0.9300 . ?
C3E H3E 0.9300 . ?
C6C H6C 0.9300 . ?
C9C H9C 0.9300 . ?
C8B H8B 0.9300 . ?
C8B C9B 1.43(2) . ?
C3D H3D 0.9300 . ?
C3D C4D 1.37(2) . ?
C9B H9B 0.9300 . ?
C6E H6E 0.9300 . ?
C6D H6D 0.9300 . ?
C4D H4D 0.9300 . ?
C4D C11D 1.49(2) . ?
C7C H7C 0.9300 . ?

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
C2E N1E C1E 119.8(12) . . ?
C2F N1F C1F 118.0(13) . . ?
C9B N2B C10B 120.6(14) . . ?
C2D N1D C1D 119.1(14) . . ?
C1 N1 H1 120.4 . . ?
C2 N1 H1 120.4 . . ?
C2 N1 C1 119.3(13) . . ?
C9D N2D C10D 117.6(15) . . ?
C9E N2E C10E 117.7(13) . . ?
C9C N2C C10C 119.1(15) . . ?
C9 N2 C10 113.7(13) . . ?
C1B N1B H1B 119.7 . . ?
C2B N1B H1B 119.7 . . ?
C2B N1B C1B 120.7(13) . . ?
N2E C10E C1E 117.7(13) . . ?
N2E C10E C12E 123.8(15) . . ?
C12E C10E C1E 118.5(15) . . ?
C1C N1C H1C 120.2 . . ?
C2C N1C H1C 120.2 . . ?
C2C N1C C1C 119.5(14) . . ?
N2F C10F C1F 117.8(14) . . ?
N2F C10F C12F 124.2(14) . . ?
C12F C10F C1F 118.0(14) . . ?
C11 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C11 120.3(15) . . ?
N1 C1 C10 119.4(13) . . ?
N1 C1 C11 120.0(13) . . ?
C11 C1 C10 120.5(14) . . ?
C9F N2F C10F 115.8(13) . . ?
N2 C10 C1 117.3(13) . . ?
N2 C10 C12 123.9(14) . . ?
C12 C10 C1 118.9(14) . . ?
C4 C11 C1 118.3(14) . . ?
C4 C11 C5 122.7(14) . . ?
C1 C11 C5 119.0(14) . . ?
C11 C5 H5 119.6 . . ?
C6 C5 C11 120.8(15) . . ?
C6 C5 H5 119.6 . . ?
N1E C1E C10E 119.3(12) . . ?
N1E C1E C11E 119.7(14) . . ?
C11E C1E C10E 121.0(14) . . ?
C1B C11B C5B 120.5(14) . . ?
C4B C11B C1B 117.7(13) . . ?
C4B C11B C5B 121.8(14) . . ?
N1B C1B C11B 119.8(14) . . ?
N1B C1B C10B 120.0(14) . . ?
C11B C1B C10B 120.2(14) . . ?
N1F C1F C10F 118.8(13) . . ?
N1F C1F C11F 122.0(13) . . ?
C11F C1F C10F 119.1(14) . . ?
C11B C4B H4B 119.1 . . ?
C3B C4B C11B 121.9(14) . . ?
C3B C4B H4B 119.1 . . ?
C1F C11F C5F 120.8(14) . . ?
C4F C11F C1F 116.9(14) . . ?
C4F C11F C5F 122.3(15) . . ?
C8F C7F H7F 119.5 . . ?
C8F C7F C12F 121.0(15) . . ?
C12F C7F H7F 119.5 . . ?
N1D C1D C10D 119.1(14) . . ?
N1D C1D C11D 124.5(16) . . ?
C11D C1D C10D 116.4(14) . . ?
N2B C10B C1B 119.4(13) . . ?
N2B C10B C12B 122.3(15) . . ?
C12B C10B C1B 118.3(15) . . ?
C10 C12 C6 118.7(14) . . ?
C7 C12 C10 118.1(14) . . ?
C7 C12 C6 123.2(15) . . ?
N2F C9F H9F 117.7 . . ?
N2F C9F C8F 124.6(15) . . ?
C8F C9F H9F 117.7 . . ?
C12 C7 H7 120.9 . . ?
C8 C7 C12 118.2(15) . . ?
C8 C7 H7 120.9 . . ?
C10E C12E C7E 116.6(15) . . ?
C10E C12E C6E 120.2(15) . . ?
C6E C12E C7E 123.2(14) . . ?
N1E C2E H2E 118.9 . . ?
N1E C2E C3E 122.2(14) . . ?
C3E C2E H2E 118.9 . . ?
N2D C10D C1D 117.7(14) . . ?
N2D C10D C12D 122.9(16) . . ?
C12D C10D C1D 119.3(15) . . ?
N1F C2F H2F 117.5 . . ?
N1F C2F C3F 125.0(15) . . ?
C3F C2F H2F 117.5 . . ?
C7F C8F C9F 118.8(15) . . ?
C7F C8F H8F 120.6 . . ?
C9F C8F H8F 120.6 . . ?
N2E C9E H9E 118.7 . . ?
N2E C9E C8E 122.6(15) . . ?
C8E C9E H9E 118.7 . . ?
N1C C1C C10C 118.8(14) . . ?
N1C C1C C11C 122.1(14) . . ?
C11C C1C C10C 119.1(14) . . ?
C2F C3F H3F 122.3 . . ?
C4F C3F C2F 115.5(15) . . ?
C4F C3F H3F 122.3 . . ?
N2D C9D H9D 117.7 . . ?
N2D C9D C8D 124.6(16) . . ?
C8D C9D H9D 117.7 . . ?
C6D C5D H5D 120.5 . . ?
C6D C5D C11D 119.0(16) . . ?
C11D C5D H5D 120.5 . . ?
C10F C12F C7F 115.4(14) . . ?
C10F C12F C6F 120.2(14) . . ?
C6F C12F C7F 124.3(14) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(15) . . ?
C9 C8 H8 120.3 . . ?
C10B C12B C6B 120.3(14) . . ?
C7B C12B C10B 117.0(15) . . ?
C7B C12B C6B 122.6(14) . . ?
N1D C2D H2D 118.7 . . ?
N1D C2D C3D 122.7(15) . . ?
C3D C2D H2D 118.7 . . ?
C11F C4F H4F 118.7 . . ?
C3F C4F C11F 122.6(15) . . ?
C3F C4F H4F 118.7 . . ?
N2C C10C C1C 118.3(14) . . ?
N2C C10C C12C 124.2(15) . . ?
C12C C10C C1C 117.5(14) . . ?
C5 C6 C12 122.1(15) . . ?
C5 C6 H6 118.9 . . ?
C12 C6 H6 118.9 . . ?
C9D C8D H8D 121.6 . . ?
C7D C8D C9D 116.8(16) . . ?
C7D C8D H8D 121.6 . . ?
C12B C7B H7B 119.7 . . ?
C8B C7B C12B 120.5(15) . . ?
C8B C7B H7B 119.7 . . ?
C10D C12D C7D 118.4(15) . . ?
C10D C12D C6D 119.8(16) . . ?
C7D C12D C6D 121.8(15) . . ?
C10C C12C C6C 119.5(14) . . ?
C7C C12C C10C 116.3(14) . . ?
C7C C12C C6C 124.3(15) . . ?
C9C C8C H8C 121.1 . . ?
C7C C8C H8C 121.1 . . ?
C7C C8C C9C 117.8(15) . . ?
C9E C8E H8E 120.1 . . ?
C7E C8E C9E 119.7(15) . . ?
C7E C8E H8E 120.1 . . ?
N1 C2 H2 117.9 . . ?
N1 C2 C3 124.2(15) . . ?
C3 C2 H2 117.9 . . ?
C12B C6B H6B 119.6 . . ?
C5B C6B C12B 120.7(14) . . ?
C5B C6B H6B 119.6 . . ?
C11C C5C H5C 120.2 . . ?
C6C C5C H5C 120.2 . . ?
C6C C5C C11C 119.6(15) . . ?
N1B C2B H2B 118.2 . . ?
N1B C2B C3B 123.7(13) . . ?
C3B C2B H2B 118.2 . . ?
C12E C7E H7E 120.3 . . ?
C8E C7E C12E 119.4(15) . . ?
C8E C7E H7E 120.3 . . ?
C11B C5B H5B 120.0 . . ?
C6B C5B C11B 120.0(15) . . ?
C6B C5B H5B 120.0 . . ?
C3E C4E H4E 120.2 . . ?
C3E C4E C11E 119.6(14) . . ?
C11E C4E H4E 120.2 . . ?
C4 C3 C2 117.8(15) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
N2 C9 C8 126.6(15) . . ?
N2 C9 H9 116.7 . . ?
C8 C9 H9 116.7 . . ?
C3C C4C H4C 119.8 . . ?
C3C C4C C11C 120.5(16) . . ?
C11C C4C H4C 119.8 . . ?
C4C C3C H3C 120.0 . . ?
C4C C3C C2C 120.0(16) . . ?
C2C C3C H3C 120.0 . . ?
C8D C7D H7D 120.2 . . ?
C12D C7D C8D 119.7(16) . . ?
C12D C7D H7D 120.2 . . ?
C11E C5E H5E 118.8 . . ?
C6E C5E H5E 118.8 . . ?
C6E C5E C11E 122.4(14) . . ?
C4B C3B C2B 116.3(14) . . ?
C4B C3B H3B 121.9 . . ?
C2B C3B H3B 121.9 . . ?
C1C C11C C5C 120.5(15) . . ?
C1C C11C C4C 116.1(13) . . ?
C5C C11C C4C 123.3(15) . . ?
C12F C6F H6F 119.0 . . ?
C5F C6F C12F 121.9(15) . . ?
C5F C6F H6F 119.0 . . ?
N1C C2C C3C 121.6(15) . . ?
N1C C2C H2C 119.2 . . ?
C3C C2C H2C 119.2 . . ?
C11F C5F H5F 120.1 . . ?
C6F C5F C11F 119.8(15) . . ?
C6F C5F H5F 120.1 . . ?
C2E C3E H3E 120.1 . . ?
C4E C3E C2E 119.8(15) . . ?
C4E C3E H3E 120.1 . . ?
C1E C11E C5E 116.2(14) . . ?
C4E C11E C1E 118.9(14) . . ?
C4E C11E C5E 124.9(13) . . ?
C12C C6C H6C 118.1 . . ?
C5C C6C C12C 123.9(15) . . ?
C5C C6C H6C 118.1 . . ?
N2C C9C C8C 122.2(16) . . ?
N2C C9C H9C 118.9 . . ?
C8C C9C H9C 118.9 . . ?
C7B C8B H8B 120.5 . . ?
C7B C8B C9B 119.0(15) . . ?
C9B C8B H8B 120.5 . . ?
C2D C3D H3D 120.5 . . ?
C4D C3D C2D 118.9(16) . . ?
C4D C3D H3D 120.5 . . ?
N2B C9B C8B 120.5(15) . . ?
N2B C9B H9B 119.7 . . ?
C8B C9B H9B 119.7 . . ?
C12E C6E H6E 119.2 . . ?
C5E C6E C12E 121.6(15) . . ?
C5E C6E H6E 119.2 . . ?
C5D C6D C12D 121.4(16) . . ?
C5D C6D H6D 119.3 . . ?
C12D C6D H6D 119.3 . . ?
C3D C4D H4D 120.4 . . ?
C3D C4D C11D 119.2(15) . . ?
C11D C4D H4D 120.4 . . ?
C12C C7C H7C 119.8 . . ?
C8C C7C C12C 120.4(15) . . ?
C8C C7C H7C 119.8 . . ?
C1D C11D C5D 124.0(16) . . ?
C1D C11D C4D 115.6(14) . . ?
C5D C11D C4D 120.3(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.511
_oxdiff_exptl_absorpt_empirical_full_min 0.735
_exptl_crystal_recrystallization_method 
'double-layer slow liquid-liquid diffusion'
