# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_exp_2723
_database_code_depnum_ccdc_archive 'CCDC 2330167'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;
_audit_creation_date             2022-12-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl, C H Cl3, C58 H52 N7, 2(C2 H3 N)'
_chemical_formula_sum            'C63 H59 Cl4 N9'
_chemical_formula_weight         1083.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 N7'
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'
Cl Cl 0.3639 0.7018 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7069(7)
_cell_length_b                   16.7483(6)
_cell_length_c                   31.0611(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.717(4)
_cell_angle_gamma                90
_cell_volume                     5567.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5737
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      71.7110
_cell_measurement_theta_min      2.9810
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.655
_exptl_absorpt_coefficient_mu    2.315
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2272
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            20151
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.593
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         2.847
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  40.00   1.00    2.00    --   34.73 -77.00  30.00   47
  2  ω     26.00  88.00   1.00    2.00    --   34.73-125.00 -30.00   62
  3  ω     44.00 121.00   1.00    6.00    --  105.88 -45.00 -90.00   77
  4  ω     58.00  84.00   1.00    6.00    --  105.88 -94.00   0.00   26
  5  ω     44.00 139.00   1.00    6.00    --  105.88 -15.00 -60.00   95
  6  ω     97.00 165.00   1.00    6.00    --  105.88  51.00 -57.00   68
  7  ω    106.00 172.00   1.00    6.00    --  105.88  61.00 -30.00   66
  8  ω    108.00 175.00   1.00    6.00    --  105.88 111.00-180.00   67
  9  ω     13.00  40.00   1.00    2.00    --   34.73 -99.00 -60.00   27
 10  ω      5.00  56.00   1.00    2.00    --   34.73 -99.00-120.00   51
 11  ω    -27.00  51.00   1.00    2.00    --   34.73 -57.00 120.00   78
 12  ω     41.00 127.00   1.00    6.00    --  105.88 -30.00 150.00   86
 13  ω    -97.00 -25.00   1.00    2.00    --  -34.73 -38.00 -90.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0100508000
_diffrn_orient_matrix_UB_12      -0.0367573000
_diffrn_orient_matrix_UB_13      -0.0453128000
_diffrn_orient_matrix_UB_21      0.1191527000
_diffrn_orient_matrix_UB_22      -0.0449787000
_diffrn_orient_matrix_UB_23      0.0149106000
_diffrn_orient_matrix_UB_31      -0.0803818000
_diffrn_orient_matrix_UB_32      -0.0712171000
_diffrn_orient_matrix_UB_33      0.0136607000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7729
_reflns_number_total             9836
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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 (Sheldrick, 2015)'
_refine_diff_density_max         0.729
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         9836
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0729
_refine_ls_restrained_S_all      1.063
_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)+(0.0816P)²+10.3701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.1975
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C60(H60)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C7(H7A), C8(H8), C48(H48), C21(H21), C13(H13), C17(H17), C3(H3),
 C25(H25), C12(H12), C20(H20), C46(H46), C40(H40), C16(H16), C42(H42), C34(H34),
  C30(H30), C29(H29), C26(H26), C36(H36), C2(H2A)
2.c Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C51(H51A,H51B,
 H51C), C54(H54A,H54B,H54C), C58(H58A,H58B,H58C), C56(H56A,H56B,H56C), C53(H53A,
 H53B,H53C), C52(H52A,H52B,H52C), C63(H63A,H63B,H63C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Cl1 Cl 0.65243(8) 0.30548(5) 0.39481(3) 0.0253(2) Uani 1 1 d . . . . .
Cl4 Cl 0.82474(13) 0.36773(7) 0.27059(4) 0.0488(3) Uani 1 1 d . . . . .
Cl3 Cl 0.66267(13) 0.48497(9) 0.30741(4) 0.0549(4) Uani 1 1 d . . . . .
Cl2 Cl 0.92527(13) 0.51891(8) 0.30009(5) 0.0602(4) Uani 1 1 d . . . . .
N7 N 0.3596(3) 0.31054(19) 0.35016(10) 0.0191(6) Uani 1 1 d . . . . .
N6 N 0.4885(3) 0.46145(19) 0.38788(10) 0.0192(6) Uani 1 1 d . . . . .
N2 N 0.6870(3) -0.01484(18) 0.37244(10) 0.0189(6) Uani 1 1 d . . . . .
H2 H 0.703465 -0.057711 0.357246 0.023 Uiso 1 1 calc R . . . .
N4 N 0.9592(3) 0.31586(19) 0.42243(10) 0.0195(6) Uani 1 1 d . . . . .
N5 N 0.7844(3) 0.4636(2) 0.42287(10) 0.0196(6) Uani 1 1 d . . . . .
N3 N 0.9552(3) 0.14546(18) 0.41409(10) 0.0202(6) Uani 1 1 d . . . . .
N1 N 0.3941(3) 0.14118(18) 0.34348(10) 0.0201(6) Uani 1 1 d . . . . .
C6 C 0.5727(3) 0.0238(2) 0.37236(11) 0.0188(7) Uani 1 1 d . . . . .
C9 C 0.7711(3) 0.0234(2) 0.39969(12) 0.0200(7) Uani 1 1 d . . . . .
C31 C 0.2764(3) 0.2613(2) 0.32911(12) 0.0207(8) Uani 1 1 d . . . . .
C11 C 0.9891(3) 0.0644(2) 0.40953(11) 0.0198(7) Uani 1 1 d . . . . .
C15 C 1.0639(3) 0.2690(2) 0.42608(11) 0.0189(7) Uani 1 1 d . . . . .
C27 C 0.3726(3) 0.4563(2) 0.36880(12) 0.0205(7) Uani 1 1 d . . . . .
C5 C 0.4724(3) 0.0047(2) 0.34220(12) 0.0201(7) Uani 1 1 d . . . . .
C28 C 0.3156(3) 0.3869(2) 0.34967(12) 0.0210(8) Uani 1 1 d . . . . .
C1 C 0.2967(3) 0.1766(2) 0.32483(12) 0.0214(8) Uani 1 1 d . . . . .
C50 C 0.6042(3) 0.6568(2) 0.43753(12) 0.0198(7) Uani 1 1 d . . . . .
C38 C 0.9430(3) -0.0778(2) 0.39074(12) 0.0205(7) Uani 1 1 d . . . . .
C32 C 0.4713(3) -0.0764(2) 0.32161(12) 0.0200(7) Uani 1 1 d . . . . .
C10 C 0.9030(3) 0.0057(2) 0.40087(11) 0.0200(7) Uani 1 1 d . . . . .
C23 C 0.6177(3) 0.5710(2) 0.42300(11) 0.0202(7) Uani 1 1 d . . . . .
C43 C 0.9685(3) -0.0988(2) 0.34818(12) 0.0215(8) Uani 1 1 d . . . . .
C47 C 0.5824(4) 0.8150(2) 0.46618(13) 0.0234(8) Uani 1 1 d . . . . .
C22 C 0.7378(3) 0.5399(2) 0.43116(11) 0.0200(7) Uani 1 1 d . . . . .
C7 C 0.5839(3) 0.0844(2) 0.40333(12) 0.0196(7) Uani 1 1 d . . . . .
H7A H 0.519451 0.119798 0.411494 0.023 Uiso 1 1 calc R . . . .
C8 C 0.7054(3) 0.0835(2) 0.41999(12) 0.0220(8) Uani 1 1 d . . . . .
H8 H 0.738403 0.118269 0.441674 0.026 Uiso 1 1 calc R . . . .
C48 C 0.6217(4) 0.7980(2) 0.42510(13) 0.0239(8) Uani 1 1 d . . . . .
H48 H 0.639971 0.841006 0.406373 0.029 Uiso 1 1 calc R . . . .
C19 C 0.9081(3) 0.4608(2) 0.43387(11) 0.0209(7) Uani 1 1 d . . . . .
C24 C 0.5100(4) 0.5388(2) 0.40318(12) 0.0214(8) Uani 1 1 d . . . . .
C21 C 0.8399(4) 0.5846(2) 0.44793(13) 0.0245(8) Uani 1 1 d . . . . .
H21 H 0.836871 0.638778 0.456965 0.029 Uiso 1 1 calc R . . . .
C13 C 1.1701(3) 0.1310(2) 0.42061(12) 0.0223(8) Uani 1 1 d . . . . .
H13 H 1.255329 0.145551 0.424968 0.027 Uiso 1 1 calc R . . . .
C14 C 1.0616(3) 0.1841(2) 0.42022(11) 0.0200(7) Uani 1 1 d . . . . .
C17 C 1.1183(3) 0.3957(2) 0.44172(12) 0.0228(8) Uani 1 1 d . . . . .
H17 H 1.165544 0.441679 0.449761 0.027 Uiso 1 1 calc R . . . .
C45 C 0.5655(3) 0.6722(2) 0.47968(12) 0.0209(8) Uani 1 1 d . . . . .
C3 C 0.2760(4) 0.0508(2) 0.30203(12) 0.0237(8) Uani 1 1 d . . . . .
H3 H 0.249338 0.002560 0.288508 0.028 Uiso 1 1 calc R . . . .
C25 C 0.3998(4) 0.5820(2) 0.39300(13) 0.0251(8) Uani 1 1 d . . . . .
H25 H 0.385382 0.636378 0.399893 0.030 Uiso 1 1 calc R . . . .
C18 C 0.9902(3) 0.3939(2) 0.43168(12) 0.0207(7) Uani 1 1 d . . . . .
C39 C 0.9534(4) -0.1342(2) 0.42408(12) 0.0236(8) Uani 1 1 d . . . . .
C12 C 1.1242(3) 0.0573(2) 0.41350(12) 0.0218(8) Uani 1 1 d . . . . .
H12 H 1.171296 0.009441 0.411462 0.026 Uiso 1 1 calc R . . . .
C49 C 0.6356(3) 0.7195(2) 0.41015(12) 0.0213(8) Uani 1 1 d . . . . .
C20 C 0.9444(4) 0.5369(2) 0.44903(12) 0.0243(8) Uani 1 1 d . . . . .
H20 H 1.026199 0.552403 0.458315 0.029 Uiso 1 1 calc R . . . .
C46 C 0.5550(4) 0.7512(2) 0.49299(12) 0.0223(8) Uani 1 1 d . . . . .
H46 H 0.528268 0.761866 0.521304 0.027 Uiso 1 1 calc R . . . .
C40 C 0.9929(4) -0.2111(2) 0.41431(13) 0.0240(8) Uani 1 1 d . . . . .
H40 H 1.000812 -0.249485 0.436723 0.029 Uiso 1 1 calc R . . . .
C41 C 1.0211(4) -0.2330(2) 0.37252(13) 0.0251(8) Uani 1 1 d . . . . .
C16 C 1.1647(4) 0.3182(2) 0.43787(12) 0.0236(8) Uani 1 1 d . . . . .
H16 H 1.249042 0.301954 0.442412 0.028 Uiso 1 1 calc R . . . .
C42 C 1.0072(3) -0.1774(2) 0.34001(13) 0.0239(8) Uani 1 1 d . . . . .
H42 H 1.024123 -0.192586 0.311302 0.029 Uiso 1 1 calc R . . . .
N9 N 0.2212(4) 0.6140(3) 0.47731(14) 0.0450(10) Uani 1 1 d . . . . .
C4 C 0.3862(3) 0.0612(2) 0.33032(12) 0.0198(7) Uani 1 1 d . . . . .
C34 C 0.4060(4) -0.2139(2) 0.31996(13) 0.0257(8) Uani 1 1 d . . . . .
H34 H 0.360040 -0.256472 0.331978 0.031 Uiso 1 1 calc R . . . .
C33 C 0.4056(3) -0.1392(2) 0.34009(12) 0.0219(8) Uani 1 1 d . . . . .
C30 C 0.1747(4) 0.3074(2) 0.31496(13) 0.0263(8) Uani 1 1 d . . . . .
H30 H 0.102621 0.288898 0.299432 0.032 Uiso 1 1 calc R . . . .
C35 C 0.4722(4) -0.2273(2) 0.28275(13) 0.0274(9) Uani 1 1 d . . . . .
C37 C 0.5375(4) -0.0885(2) 0.28370(12) 0.0247(8) Uani 1 1 d . . . . .
C59 C 0.6844(4) 0.7039(2) 0.36598(13) 0.0280(9) Uani 1 1 d . . . . .
H59A H 0.768247 0.680639 0.368670 0.042 Uiso 1 1 calc GR . . . .
H59B H 0.688272 0.754282 0.349999 0.042 Uiso 1 1 calc GR . . . .
H59C H 0.628494 0.666722 0.350505 0.042 Uiso 1 1 calc GR . . . .
C29 C 0.1990(4) 0.3860(2) 0.32795(13) 0.0272(9) Uani 1 1 d . . . . .
H29 H 0.145959 0.430697 0.322935 0.033 Uiso 1 1 calc R . . . .
C26 C 0.3167(4) 0.5324(2) 0.37149(13) 0.0274(9) Uani 1 1 d . . . . .
H26 H 0.236185 0.546777 0.360417 0.033 Uiso 1 1 calc R . . . .
C36 C 0.5372(4) -0.1647(2) 0.26530(13) 0.0269(8) Uani 1 1 d . . . . .
H36 H 0.583191 -0.173541 0.240047 0.032 Uiso 1 1 calc R . . . .
C2 C 0.2196(4) 0.1221(2) 0.29873(13) 0.0255(8) Uani 1 1 d . . . . .
H2A H 0.145114 0.134568 0.282754 0.031 Uiso 1 1 calc R . . . .
C55 C 1.0678(4) -0.3164(2) 0.36355(15) 0.0322(9) Uani 1 1 d . . . . .
H55A H 1.143415 -0.326843 0.381202 0.048 Uiso 1 1 calc GR . . . .
H55B H 1.086978 -0.321176 0.333005 0.048 Uiso 1 1 calc GR . . . .
H55C H 1.003159 -0.355329 0.370628 0.048 Uiso 1 1 calc GR . . . .
C57 C 0.5368(4) 0.6054(2) 0.51006(13) 0.0278(9) Uani 1 1 d . . . . .
H57A H 0.468545 0.572870 0.497742 0.042 Uiso 1 1 calc GR . . . .
H57B H 0.511717 0.627696 0.537676 0.042 Uiso 1 1 calc GR . . . .
H57C H 0.611251 0.572134 0.514603 0.042 Uiso 1 1 calc GR . . . .
C51 C 0.3324(4) -0.1281(2) 0.38026(13) 0.0276(8) Uani 1 1 d . . . . .
H51A H 0.375905 -0.090040 0.399397 0.041 Uiso 1 1 calc GR . . . .
H51B H 0.324601 -0.179509 0.395031 0.041 Uiso 1 1 calc GR . . . .
H51C H 0.249007 -0.107583 0.372525 0.041 Uiso 1 1 calc GR . . . .
C54 C 0.9253(4) -0.1123(3) 0.46990(13) 0.0321(9) Uani 1 1 d . . . . .
H54A H 0.995442 -0.081888 0.482577 0.048 Uiso 1 1 calc GR . . . .
H54B H 0.912956 -0.161055 0.486684 0.048 Uiso 1 1 calc GR . . . .
H54C H 0.849315 -0.079727 0.470194 0.048 Uiso 1 1 calc GR . . . .
C58 C 0.5672(4) 0.9003(2) 0.48134(14) 0.0298(9) Uani 1 1 d . . . . .
H58A H 0.590624 0.937002 0.458363 0.045 Uiso 1 1 calc GR . . . .
H58B H 0.621307 0.909489 0.506874 0.045 Uiso 1 1 calc GR . . . .
H58C H 0.479983 0.909615 0.488577 0.045 Uiso 1 1 calc GR . . . .
C56 C 0.9579(4) -0.0398(3) 0.31210(13) 0.0301(9) Uani 1 1 d . . . . .
H56A H 0.879681 -0.009913 0.314194 0.045 Uiso 1 1 calc GR . . . .
H56B H 0.958511 -0.068146 0.284497 0.045 Uiso 1 1 calc GR . . . .
H56C H 1.028703 -0.002731 0.313953 0.045 Uiso 1 1 calc GR . . . .
C64 C 0.2263(4) 0.6803(3) 0.48572(14) 0.0364(11) Uani 1 1 d . . . . .
C53 C 0.6055(4) -0.0214(3) 0.26232(14) 0.0333(9) Uani 1 1 d . . . . .
H53A H 0.548921 0.024144 0.258231 0.050 Uiso 1 1 calc GR . . . .
H53B H 0.634404 -0.039305 0.234283 0.050 Uiso 1 1 calc GR . . . .
H53C H 0.677499 -0.005302 0.280531 0.050 Uiso 1 1 calc GR . . . .
C52 C 0.4755(4) -0.3097(3) 0.26307(15) 0.0359(10) Uani 1 1 d . . . . .
H52A H 0.409567 -0.342631 0.275152 0.054 Uiso 1 1 calc GR . . . .
H52B H 0.557051 -0.334241 0.269475 0.054 Uiso 1 1 calc GR . . . .
H52C H 0.462159 -0.305597 0.231793 0.054 Uiso 1 1 calc GR . . . .
C62 C 1.2232(5) 0.6721(3) 0.17978(15) 0.0367(10) Uani 1 1 d . . . . .
C61 C 1.1551(5) 0.6622(3) 0.21887(16) 0.0401(11) Uani 1 1 d . . . . .
N8 N 1.1006(5) 0.6540(4) 0.24986(16) 0.0721(17) Uani 1 1 d . . . . .
C63 C 0.2334(5) 0.7635(3) 0.49720(16) 0.0423(11) Uani 1 1 d . . . . .
H63A H 0.258948 0.794676 0.472249 0.063 Uiso 1 1 calc GR . . . .
H63B H 0.294789 0.770656 0.520934 0.063 Uiso 1 1 calc GR . . . .
H63C H 0.151330 0.781900 0.506240 0.063 Uiso 1 1 calc GR . . . .
C60 C 0.8130(5) 0.4432(3) 0.30957(15) 0.0473(13) Uani 1 1 d . . . . .
H60 H 0.829550 0.419704 0.338792 0.057 Uiso 1 1 calc R . . . .
H62A H 1.272(6) 0.734(4) 0.180(2) 0.08(2) Uiso 1 1 d . . . . .
H62B H 1.172(6) 0.666(4) 0.155(2) 0.063(18) Uiso 1 1 d . . . . .
H62C H 1.297(6) 0.633(4) 0.1789(19) 0.062(18) Uiso 1 1 d . . . . .
H4 H 0.889(4) 0.299(2) 0.4160(12) 0.013(10) Uiso 1 1 d . . . . .
H7 H 0.423(4) 0.299(3) 0.3615(13) 0.015(10) Uiso 1 1 d . . . . .
H5 H 0.750(5) 0.425(3) 0.4160(16) 0.035(14) Uiso 1 1 d . . . . .
H6 H 0.536(4) 0.420(3) 0.3899(14) 0.027(12) Uiso 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
Cl4 C60 1.757(5) . ?
Cl3 C60 1.755(6) . ?
Cl2 C60 1.778(6) . ?
N7 C31 1.366(5) . ?
N7 C28 1.362(5) . ?
N7 H7 0.78(4) . ?
N6 C27 1.361(5) . ?
N6 C24 1.396(5) . ?
N6 H6 0.87(5) . ?
N2 H2 0.8800 . ?
N2 C6 1.385(5) . ?
N2 C9 1.375(5) . ?
N4 C15 1.370(5) . ?
N4 C18 1.377(5) . ?
N4 H4 0.82(4) . ?
N5 C22 1.399(5) . ?
N5 C19 1.358(5) . ?
N5 H5 0.78(5) . ?
N3 C11 1.414(5) . ?
N3 C14 1.319(5) . ?
N1 C1 1.319(5) . ?
N1 C4 1.402(5) . ?
C6 C5 1.439(5) . ?
C6 C7 1.400(5) . ?
C9 C10 1.443(5) . ?
C9 C8 1.390(5) . ?
C31 C1 1.441(5) . ?
C31 C30 1.395(5) . ?
C11 C10 1.369(5) . ?
C11 C12 1.452(5) . ?
C15 C14 1.434(5) . ?
C15 C16 1.398(5) . ?
C27 C28 1.434(5) . ?
C27 C26 1.412(5) . ?
C5 C32 1.501(5) . ?
C5 C4 1.365(5) . ?
C28 C29 1.401(5) . ?
C1 C2 1.460(5) . ?
C50 C23 1.515(5) . ?
C50 C45 1.409(5) . ?
C50 C49 1.399(5) . ?
C38 C10 1.498(5) . ?
C38 C43 1.403(5) . ?
C38 C39 1.404(5) . ?
C32 C33 1.398(5) . ?
C32 C37 1.408(5) . ?
C23 C22 1.403(5) . ?
C23 C24 1.399(5) . ?
C43 C42 1.405(5) . ?
C43 C56 1.496(5) . ?
C47 C48 1.385(6) . ?
C47 C46 1.392(5) . ?
C47 C58 1.515(5) . ?
C22 C21 1.412(5) . ?
C7 H7A 0.9500 . ?
C7 C8 1.386(5) . ?
C8 H8 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.403(5) . ?
C19 C18 1.426(5) . ?
C19 C20 1.410(5) . ?
C24 C25 1.412(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.375(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.464(5) . ?
C13 C12 1.345(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(5) . ?
C17 C16 1.397(5) . ?
C45 C46 1.391(5) . ?
C45 C57 1.501(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.460(5) . ?
C3 C2 1.341(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.375(6) . ?
C39 C40 1.392(6) . ?
C39 C54 1.509(5) . ?
C12 H12 0.9500 . ?
C49 C59 1.506(5) . ?
C20 H20 0.9500 . ?
C46 H46 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.391(6) . ?
C41 C42 1.379(6) . ?
C41 C55 1.512(5) . ?
C16 H16 0.9500 . ?
C42 H42 0.9500 . ?
N9 C64 1.142(7) . ?
C34 H34 0.9500 . ?
C34 C33 1.398(5) . ?
C34 C35 1.392(6) . ?
C33 C51 1.505(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.399(6) . ?
C35 C36 1.379(6) . ?
C35 C52 1.510(5) . ?
C37 C36 1.398(5) . ?
C37 C53 1.505(6) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C29 H29 0.9500 . ?
C26 H26 0.9500 . ?
C36 H36 0.9500 . ?
C2 H2A 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C64 C63 1.441(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C62 C61 1.445(7) . ?
C62 H62A 1.16(7) . ?
C62 H62B 0.95(6) . ?
C62 H62C 1.02(6) . ?
C61 N8 1.149(7) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C60 H60 1.0000 . ?

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
C31 N7 H7 128(3) . . ?
C28 N7 C31 110.0(3) . . ?
C28 N7 H7 122(3) . . ?
C27 N6 C24 110.3(3) . . ?
C27 N6 H6 120(3) . . ?
C24 N6 H6 129(3) . . ?
C6 N2 H2 124.9 . . ?
C9 N2 H2 124.9 . . ?
C9 N2 C6 110.2(3) . . ?
C15 N4 C18 109.6(3) . . ?
C15 N4 H4 124(3) . . ?
C18 N4 H4 127(3) . . ?
C22 N5 H5 130(4) . . ?
C19 N5 C22 109.7(3) . . ?
C19 N5 H5 119(4) . . ?
C14 N3 C11 105.2(3) . . ?
C1 N1 C4 105.2(3) . . ?
N2 C6 C5 122.6(3) . . ?
N2 C6 C7 106.3(3) . . ?
C7 C6 C5 130.9(3) . . ?
N2 C9 C10 122.8(3) . . ?
N2 C9 C8 106.6(3) . . ?
C8 C9 C10 130.2(3) . . ?
N7 C31 C1 122.7(3) . . ?
N7 C31 C30 107.9(3) . . ?
C30 C31 C1 129.3(4) . . ?
N3 C11 C12 109.2(3) . . ?
C10 C11 N3 122.4(3) . . ?
C10 C11 C12 128.4(3) . . ?
N4 C15 C14 123.1(3) . . ?
N4 C15 C16 107.9(3) . . ?
C16 C15 C14 128.9(3) . . ?
N6 C27 C28 127.1(3) . . ?
N6 C27 C26 107.4(3) . . ?
C26 C27 C28 125.5(3) . . ?
C6 C5 C32 118.4(3) . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 C32 121.0(3) . . ?
N7 C28 C27 127.8(3) . . ?
N7 C28 C29 107.3(3) . . ?
C29 C28 C27 124.8(3) . . ?
N1 C1 C31 121.4(3) . . ?
N1 C1 C2 112.9(3) . . ?
C31 C1 C2 125.6(3) . . ?
C45 C50 C23 118.9(3) . . ?
C49 C50 C23 120.3(3) . . ?
C49 C50 C45 120.7(3) . . ?
C43 C38 C10 119.8(3) . . ?
C43 C38 C39 120.9(3) . . ?
C39 C38 C10 119.3(3) . . ?
C33 C32 C5 120.3(3) . . ?
C33 C32 C37 120.5(3) . . ?
C37 C32 C5 119.3(3) . . ?
C9 C10 C38 118.2(3) . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 C38 121.1(3) . . ?
C22 C23 C50 113.2(3) . . ?
C24 C23 C50 114.3(3) . . ?
C24 C23 C22 132.5(4) . . ?
C38 C43 C42 118.2(3) . . ?
C38 C43 C56 121.9(3) . . ?
C42 C43 C56 120.0(3) . . ?
C48 C47 C46 118.0(3) . . ?
C48 C47 C58 121.2(4) . . ?
C46 C47 C58 120.8(4) . . ?
N5 C22 C23 129.4(3) . . ?
N5 C22 C21 106.0(3) . . ?
C23 C22 C21 124.4(3) . . ?
C6 C7 H7A 126.0 . . ?
C8 C7 C6 108.0(3) . . ?
C8 C7 H7A 126.0 . . ?
C9 C8 H8 125.7 . . ?
C7 C8 C9 108.7(3) . . ?
C7 C8 H8 125.7 . . ?
C47 C48 H48 118.8 . . ?
C47 C48 C49 122.4(3) . . ?
C49 C48 H48 118.8 . . ?
N5 C19 C18 127.8(3) . . ?
N5 C19 C20 108.0(3) . . ?
C20 C19 C18 124.1(3) . . ?
N6 C24 C23 129.3(3) . . ?
N6 C24 C25 105.7(3) . . ?
C23 C24 C25 125.0(3) . . ?
C22 C21 H21 125.6 . . ?
C20 C21 C22 108.8(3) . . ?
C20 C21 H21 125.6 . . ?
C14 C13 H13 127.2 . . ?
C12 C13 H13 127.2 . . ?
C12 C13 C14 105.7(3) . . ?
N3 C14 C15 121.1(3) . . ?
N3 C14 C13 112.6(3) . . ?
C15 C14 C13 126.2(3) . . ?
C18 C17 H17 126.0 . . ?
C16 C17 H17 126.0 . . ?
C16 C17 C18 108.1(3) . . ?
C50 C45 C57 121.3(3) . . ?
C46 C45 C50 118.6(3) . . ?
C46 C45 C57 120.1(3) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
C2 C3 C4 107.0(3) . . ?
C24 C25 H25 125.6 . . ?
C26 C25 C24 108.9(3) . . ?
C26 C25 H25 125.6 . . ?
N4 C18 C19 127.6(3) . . ?
N4 C18 C17 107.2(3) . . ?
C17 C18 C19 125.1(3) . . ?
C38 C39 C54 121.2(4) . . ?
C40 C39 C38 118.7(4) . . ?
C40 C39 C54 120.1(4) . . ?
C11 C12 H12 126.4 . . ?
C13 C12 C11 107.3(3) . . ?
C13 C12 H12 126.4 . . ?
C50 C49 C48 118.2(3) . . ?
C50 C49 C59 121.4(3) . . ?
C48 C49 C59 120.5(3) . . ?
C19 C20 H20 126.2 . . ?
C21 C20 C19 107.5(3) . . ?
C21 C20 H20 126.2 . . ?
C47 C46 H46 118.9 . . ?
C45 C46 C47 122.1(4) . . ?
C45 C46 H46 118.9 . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.6(4) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 C55 119.9(4) . . ?
C42 C41 C40 118.9(4) . . ?
C42 C41 C55 121.2(4) . . ?
C15 C16 H16 126.4 . . ?
C17 C16 C15 107.3(3) . . ?
C17 C16 H16 126.4 . . ?
C43 C42 H42 119.1 . . ?
C41 C42 C43 121.8(4) . . ?
C41 C42 H42 119.1 . . ?
N1 C4 C3 109.3(3) . . ?
C5 C4 N1 123.3(3) . . ?
C5 C4 C3 127.4(3) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C35 C34 C33 121.7(4) . . ?
C32 C33 C51 121.9(3) . . ?
C34 C33 C32 118.7(4) . . ?
C34 C33 C51 119.4(4) . . ?
C31 C30 H30 126.5 . . ?
C31 C30 C29 107.1(3) . . ?
C29 C30 H30 126.5 . . ?
C34 C35 C52 120.2(4) . . ?
C36 C35 C34 118.6(4) . . ?
C36 C35 C52 121.2(4) . . ?
C32 C37 C53 121.6(3) . . ?
C36 C37 C32 118.6(4) . . ?
C36 C37 C53 119.8(4) . . ?
C49 C59 H59A 109.5 . . ?
C49 C59 H59B 109.5 . . ?
C49 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C28 C29 H29 126.2 . . ?
C30 C29 C28 107.7(3) . . ?
C30 C29 H29 126.2 . . ?
C27 C26 H26 126.1 . . ?
C25 C26 C27 107.7(3) . . ?
C25 C26 H26 126.1 . . ?
C35 C36 C37 121.9(4) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C1 C2 H2A 127.2 . . ?
C3 C2 C1 105.6(3) . . ?
C3 C2 H2A 127.2 . . ?
C41 C55 H55A 109.5 . . ?
C41 C55 H55B 109.5 . . ?
C41 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C45 C57 H57A 109.5 . . ?
C45 C57 H57B 109.5 . . ?
C45 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C33 C51 H51A 109.5 . . ?
C33 C51 H51B 109.5 . . ?
C33 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C39 C54 H54A 109.5 . . ?
C39 C54 H54B 109.5 . . ?
C39 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C47 C58 H58A 109.5 . . ?
C47 C58 H58B 109.5 . . ?
C47 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C43 C56 H56A 109.5 . . ?
C43 C56 H56B 109.5 . . ?
C43 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N9 C64 C63 178.9(5) . . ?
C37 C53 H53A 109.5 . . ?
C37 C53 H53B 109.5 . . ?
C37 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C35 C52 H52A 109.5 . . ?
C35 C52 H52B 109.5 . . ?
C35 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C61 C62 H62A 110(3) . . ?
C61 C62 H62B 113(4) . . ?
C61 C62 H62C 111(3) . . ?
H62A C62 H62B 110(5) . . ?
H62A C62 H62C 103(5) . . ?
H62B C62 H62C 110(5) . . ?
N8 C61 C62 179.7(6) . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Cl4 C60 Cl2 109.7(3) . . ?
Cl4 C60 H60 109.2 . . ?
Cl3 C60 Cl4 110.2(3) . . ?
Cl3 C60 Cl2 109.4(3) . . ?
Cl3 C60 H60 109.2 . . ?
Cl2 C60 H60 109.2 . . ?

_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 1.953
_oxdiff_exptl_absorpt_empirical_full_min 0.708
####################################################################### 
# 
# 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_exp_2740_sq
_database_code_depnum_ccdc_archive 'CCDC 2330168'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;
_audit_creation_date             2022-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C58 H50 B F2 N7)'
_chemical_formula_sum            'C116 H100 B2 F4 N14'
_chemical_formula_weight         1787.71
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H100 N7 B1 F2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.9268(3)
_cell_length_b                   27.7816(9)
_cell_length_c                   16.3663(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.272(3)
_cell_angle_gamma                90
_cell_volume                     5231.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3951
_cell_measurement_temperature    100.0(9)
_cell_measurement_theta_max      70.8390
_cell_measurement_theta_min      2.7930
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.945
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19567
_diffrn_reflns_point_group_measured_fraction_full 0.729
_diffrn_reflns_point_group_measured_fraction_max 0.729
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         2.799
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  32.00   1.00    5.00    --  -34.73  57.00   0.00   69
  2  ω     63.00 102.00   1.00    5.00    --   34.73  38.00 120.00   39
  3  ω    -31.00  39.00   1.00    5.00    --   34.73 -57.00-150.00   70
  4  ω     13.00  66.00   1.00    5.00    --   34.73 -99.00  90.00   53
  5  ω     36.00  63.00   1.00    5.00    --   34.73-125.00   0.00   27
  6  ω     24.00  57.00   1.00    5.00    --   34.73-125.00-150.00   33
  7  ω     76.00 104.00   1.00    5.00    --   34.73  38.00 -90.00   28
  8  ω     69.00 103.00   1.00   20.00    --  105.25 -94.00-180.00   34
  9  ω     36.00  88.00   1.00   20.00    --  105.25 -94.00 150.00   52
 10  ω    148.00 176.00   1.00   20.00    --  105.25  15.00-150.00   28
 11  ω     42.00 119.00   1.00   20.00    --  105.25 -45.00 150.00   77
 12  ω     88.00 174.00   1.00   20.00    --  105.25  45.00 -90.00   86
 13  ω    115.00 165.00   1.00   20.00    --  105.25  61.00   0.00   50
 14  ω     46.00 119.00   1.00   20.00    --  105.25 -45.00 -90.00   73
 15  ω     60.00 107.00   1.00   20.00    --  105.25 -45.00   0.00   47
 16  ω     74.00 124.00   1.00   20.00    --  105.25  15.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0560109000
_diffrn_orient_matrix_UB_12      -0.0421405000
_diffrn_orient_matrix_UB_13      0.0362441000
_diffrn_orient_matrix_UB_21      -0.0489451000
_diffrn_orient_matrix_UB_22      -0.0200988000
_diffrn_orient_matrix_UB_23      -0.0901023000
_diffrn_orient_matrix_UB_31      0.1113259000
_diffrn_orient_matrix_UB_32      -0.0298994000
_diffrn_orient_matrix_UB_33      0.0094220000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.426
_reflns_Friedel_fraction_full    0.446
_reflns_Friedel_fraction_max     0.446
_reflns_number_gt                10045
_reflns_number_total             13478
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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 (Sheldrick, 2015)'
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Flack x determined using 2240 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.9(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1243
_refine_ls_number_reflns         13478
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      1.023
_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)+(0.0770P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1724
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), N6(H6), C3(H3), C4(H4A), C7(H7), C8(H8), C11(H11), C12(H12),
 C16(H16), C17(H17), C21(H21), C22(H22), C25(H25), C26(H26), C29(H29), C30(H30),
  C34(H34), C36(H36), C42(H42), C44(H44), C51(H51), C53(H53), N1AA(H1AA),
 N3AA(H3AA), N5AA(H5AA), C61(H61), C62(H62), C65(H65), C66(H66), C69(H69),
 C70(H70), C74(H74), C75(H75), C79(H79), C80(H80), C83(H83), C84(H84), C87(H87),
  C88(H88), C92(H92), C94(H94), C101(H101), C103(H103), C109(H109), C112(H112)
2.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C55(H55A,H55B,H55C), C56(H56A,
 H56B,H56C), C57(H57A,H57B,H57C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C),
 C97(H97A,H97B,H97C), C104(H10A,H10B,H10C), C105(H10D,H10E,H10F), C106(H10G,
 H10H,H10I), C111(H11A,H11B,H11C), C114(H11D,H11E,H11F), C115(H11G,H11H,H11I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
F1 F 0.2560(3) 0.46893(17) 0.4488(2) 0.0311(9) Uani 1 1 d . . . . .
F2 F 0.3834(3) 0.40685(15) 0.4740(2) 0.0305(9) Uani 1 1 d . . . . .
N1 N 0.4437(4) 0.4812(2) 0.5487(3) 0.0244(12) Uani 1 1 d . . . . .
N2 N 0.2505(5) 0.4217(2) 0.6053(4) 0.0281(13) Uani 1 1 d . . . . .
H2 H 0.216182 0.428958 0.552315 0.034 Uiso 1 1 calc R . . . .
N3 N 0.0085(4) 0.3711(2) 0.5684(4) 0.0269(12) Uani 1 1 d . . . . .
N4 N -0.1973(5) 0.3625(2) 0.3924(3) 0.0260(13) Uani 1 1 d . . . . .
H4 H -0.122259 0.360480 0.396812 0.031 Uiso 1 1 calc R . . . .
N5 N -0.0560(4) 0.3783(2) 0.2620(3) 0.0230(12) Uani 1 1 d . . . . .
N6 N 0.1993(4) 0.4158(2) 0.2903(3) 0.0216(12) Uani 1 1 d . . . . .
H6 H 0.177198 0.426533 0.334203 0.026 Uiso 1 1 calc R . . . .
N7 N 0.4239(4) 0.4743(2) 0.3944(3) 0.0252(12) Uani 1 1 d . . . . .
C1 C 0.5777(5) 0.5235(3) 0.4837(5) 0.0276(15) Uani 1 1 d . . . . .
C2 C 0.5214(6) 0.5041(3) 0.4051(5) 0.0272(15) Uani 1 1 d . . . . .
C3 C 0.5490(5) 0.5085(3) 0.3284(4) 0.0244(14) Uani 1 1 d . . . . .
H3 H 0.610776 0.527032 0.318205 0.029 Uiso 1 1 calc R . . . .
C4 C 0.4700(5) 0.4807(3) 0.2686(4) 0.0254(14) Uani 1 1 d . . . . .
H4A H 0.468005 0.476579 0.210616 0.030 Uiso 1 1 calc R . . . .
C5 C 0.3938(5) 0.4600(3) 0.3116(4) 0.0215(13) Uani 1 1 d . . . . .
C6 C 0.3029(5) 0.4264(3) 0.2715(4) 0.0238(14) Uani 1 1 d . . . . .
C7 C 0.3079(5) 0.4011(3) 0.1999(4) 0.0263(15) Uani 1 1 d . . . . .
H7 H 0.370214 0.401156 0.173831 0.032 Uiso 1 1 calc R . . . .
C8 C 0.2040(6) 0.3752(3) 0.1730(4) 0.0274(16) Uani 1 1 d . . . . .
H8 H 0.183548 0.354461 0.125296 0.033 Uiso 1 1 calc R . . . .
C9 C 0.1361(5) 0.3851(3) 0.2279(4) 0.0255(15) Uani 1 1 d . . . . .
C10 C 0.0158(5) 0.3723(3) 0.2118(4) 0.0252(14) Uani 1 1 d . . . . .
C11 C -0.0487(5) 0.3569(3) 0.1275(4) 0.0237(14) Uani 1 1 d . . . . .
H11 H -0.016552 0.349066 0.081906 0.028 Uiso 1 1 calc R . . . .
C12 C -0.1638(5) 0.3559(3) 0.1259(4) 0.0261(16) Uani 1 1 d . . . . .
H12 H -0.227652 0.348063 0.079301 0.031 Uiso 1 1 calc R . . . .
C13 C -0.1671(6) 0.3692(3) 0.2106(4) 0.0263(14) Uani 1 1 d . . . . .
C14 C -0.2689(5) 0.3706(3) 0.2344(4) 0.0249(14) Uani 1 1 d . . . . .
C15 C -0.2840(6) 0.3720(3) 0.3172(4) 0.0285(15) Uani 1 1 d . . . . .
C16 C -0.3893(5) 0.3748(3) 0.3400(4) 0.0246(14) Uani 1 1 d . . . . .
H16 H -0.463071 0.381902 0.302690 0.030 Uiso 1 1 calc R . . . .
C17 C -0.3679(6) 0.3654(3) 0.4255(4) 0.0262(15) Uani 1 1 d . . . . .
H17 H -0.424464 0.364832 0.456903 0.031 Uiso 1 1 calc R . . . .
C18 C -0.2491(6) 0.3569(3) 0.4581(4) 0.0240(14) Uani 1 1 d . . . . .
C19 C -0.1929(6) 0.3403(2) 0.5424(4) 0.0257(14) Uani 1 1 d . . . . .
C20 C -0.0811(6) 0.3426(2) 0.5865(4) 0.0242(14) Uani 1 1 d . . . . .
C21 C -0.0356(7) 0.3178(3) 0.6662(5) 0.0355(17) Uani 1 1 d . . . . .
H21 H -0.077360 0.296701 0.693066 0.043 Uiso 1 1 calc R . . . .
C22 C 0.0762(6) 0.3302(3) 0.6949(5) 0.0362(18) Uani 1 1 d . . . . .
H22 H 0.129814 0.319051 0.745122 0.043 Uiso 1 1 calc R . . . .
C23 C 0.0990(6) 0.3639(3) 0.6341(5) 0.0312(16) Uani 1 1 d . . . . .
C24 C 0.2100(6) 0.3892(3) 0.6542(5) 0.0341(17) Uani 1 1 d . . . . .
C25 C 0.2891(7) 0.3883(4) 0.7331(5) 0.057(3) Uani 1 1 d . . . . .
H25 H 0.282817 0.369093 0.779710 0.068 Uiso 1 1 calc R . . . .
C26 C 0.3784(8) 0.4198(4) 0.7329(5) 0.057(3) Uani 1 1 d . . . . .
H26 H 0.444465 0.425963 0.778860 0.069 Uiso 1 1 calc R . . . .
C27 C 0.3540(6) 0.4410(3) 0.6529(4) 0.0322(17) Uani 1 1 d . . . . .
C28 C 0.4302(5) 0.4747(3) 0.6278(4) 0.0303(16) Uani 1 1 d . . . . .
C29 C 0.5150(6) 0.5032(3) 0.6848(5) 0.0357(18) Uani 1 1 d . . . . .
H29 H 0.524055 0.505880 0.744057 0.043 Uiso 1 1 calc R . . . .
C30 C 0.5807(6) 0.5257(3) 0.6407(5) 0.0310(16) Uani 1 1 d . . . . .
H30 H 0.644732 0.546470 0.662980 0.037 Uiso 1 1 calc R . . . .
C31 C 0.5354(6) 0.5124(3) 0.5543(4) 0.0281(15) Uani 1 1 d . . . . .
C32 C 0.6825(6) 0.5546(3) 0.4923(4) 0.0275(15) Uani 1 1 d . . . . .
C33 C 0.6736(6) 0.6046(3) 0.4992(4) 0.0263(15) Uani 1 1 d . . . . .
C34 C 0.7717(5) 0.6331(3) 0.5027(4) 0.0244(14) Uani 1 1 d . . . . .
H34 H 0.766837 0.667002 0.507999 0.029 Uiso 1 1 calc R . . . .
C35 C 0.8771(6) 0.6120(3) 0.4983(4) 0.0318(17) Uani 1 1 d . . . . .
C36 C 0.8827(6) 0.5634(3) 0.4907(4) 0.0295(16) Uani 1 1 d . . . . .
H36 H 0.953718 0.549437 0.486601 0.035 Uiso 1 1 calc R . . . .
C37 C 0.8024(6) 0.4804(3) 0.4823(5) 0.0324(16) Uani 1 1 d . . . . .
H37A H 0.771302 0.470224 0.423347 0.049 Uiso 1 1 calc GR . . . .
H37B H 0.759321 0.464239 0.517934 0.049 Uiso 1 1 calc GR . . . .
H37C H 0.884744 0.471644 0.501650 0.049 Uiso 1 1 calc GR . . . .
C38 C 0.5602(6) 0.6288(3) 0.4989(4) 0.0252(15) Uani 1 1 d . . . . .
H38A H 0.572530 0.663607 0.506153 0.038 Uiso 1 1 calc GR . . . .
H38B H 0.531443 0.616129 0.545507 0.038 Uiso 1 1 calc GR . . . .
H38C H 0.502903 0.622473 0.444934 0.038 Uiso 1 1 calc GR . . . .
C39 C 0.9773(6) 0.6444(3) 0.4959(5) 0.0301(16) Uani 1 1 d . . . . .
H39A H 1.050600 0.627627 0.520955 0.045 Uiso 1 1 calc GR . . . .
H39B H 0.973414 0.673742 0.528259 0.045 Uiso 1 1 calc GR . . . .
H39C H 0.973074 0.652834 0.437080 0.045 Uiso 1 1 calc GR . . . .
C40 C -0.3787(6) 0.3702(3) 0.1657(5) 0.0310(16) Uani 1 1 d . . . . .
C41 C -0.4514(6) 0.3297(3) 0.1474(5) 0.0333(18) Uani 1 1 d . . . . .
C42 C -0.5544(6) 0.3313(4) 0.0812(5) 0.044(2) Uani 1 1 d . . . . .
H42 H -0.603475 0.303861 0.070067 0.052 Uiso 1 1 calc R . . . .
C43 C -0.5861(6) 0.3730(4) 0.0308(4) 0.047(2) Uani 1 1 d . . . . .
C44 C -0.5140(6) 0.4126(4) 0.0491(5) 0.050(3) Uani 1 1 d . . . . .
H44 H -0.534656 0.440915 0.016020 0.060 Uiso 1 1 calc R . . . .
C45 C -0.4110(6) 0.4124(4) 0.1151(5) 0.0359(19) Uani 1 1 d . . . . .
C46 C -0.3365(7) 0.4559(3) 0.1291(5) 0.042(2) Uani 1 1 d . . . . .
H46A H -0.311506 0.463053 0.189872 0.063 Uiso 1 1 calc GR . . . .
H46B H -0.380686 0.483218 0.098975 0.063 Uiso 1 1 calc GR . . . .
H46C H -0.268183 0.450181 0.107875 0.063 Uiso 1 1 calc GR . . . .
C47 C -0.6972(7) 0.3743(6) -0.0375(5) 0.086(5) Uani 1 1 d . . . . .
H47A H -0.759498 0.386711 -0.014412 0.129 Uiso 1 1 calc GR . . . .
H47B H -0.716937 0.341748 -0.059539 0.129 Uiso 1 1 calc GR . . . .
H47C H -0.688196 0.395389 -0.083380 0.129 Uiso 1 1 calc GR . . . .
C48 C -0.4219(7) 0.2846(3) 0.1980(6) 0.049(2) Uani 1 1 d . . . . .
H48A H -0.339371 0.277197 0.206171 0.073 Uiso 1 1 calc GR . . . .
H48B H -0.469127 0.258012 0.167853 0.073 Uiso 1 1 calc GR . . . .
H48C H -0.437897 0.288984 0.253315 0.073 Uiso 1 1 calc GR . . . .
C49 C -0.2789(6) 0.3149(3) 0.5816(4) 0.0320(17) Uani 1 1 d . . . . .
C50 C -0.3344(7) 0.3396(3) 0.6327(5) 0.0372(19) Uani 1 1 d . . . . .
C51 C -0.4164(7) 0.3144(4) 0.6630(5) 0.045(2) Uani 1 1 d . . . . .
H51 H -0.457155 0.331353 0.696731 0.054 Uiso 1 1 calc R . . . .
C52 C -0.4416(8) 0.2665(4) 0.6467(5) 0.054(3) Uani 1 1 d . . . . .
C53 C -0.3833(8) 0.2426(4) 0.5942(6) 0.056(3) Uani 1 1 d . . . . .
H53 H -0.400711 0.209748 0.580745 0.067 Uiso 1 1 calc R . . . .
C54 C -0.3014(7) 0.2654(3) 0.5613(5) 0.0396(19) Uani 1 1 d . . . . .
C55 C -0.2441(8) 0.2385(3) 0.5051(6) 0.047(2) Uani 1 1 d . . . . .
H55A H -0.247850 0.257499 0.454027 0.071 Uiso 1 1 calc GR . . . .
H55B H -0.283871 0.207702 0.489243 0.071 Uiso 1 1 calc GR . . . .
H55C H -0.162579 0.232582 0.535039 0.071 Uiso 1 1 calc GR . . . .
C56 C -0.3127(7) 0.3918(3) 0.6532(5) 0.043(2) Uani 1 1 d . . . . .
H56A H -0.271363 0.395328 0.713103 0.064 Uiso 1 1 calc GR . . . .
H56B H -0.387140 0.408871 0.641805 0.064 Uiso 1 1 calc GR . . . .
H56C H -0.265567 0.405354 0.618011 0.064 Uiso 1 1 calc GR . . . .
C57 C -0.5300(10) 0.2394(5) 0.6817(7) 0.084(4) Uani 1 1 d . . . . .
H57A H -0.491410 0.226317 0.737629 0.126 Uiso 1 1 calc GR . . . .
H57B H -0.563449 0.213005 0.643265 0.126 Uiso 1 1 calc GR . . . .
H57C H -0.591918 0.261492 0.686655 0.126 Uiso 1 1 calc GR . . . .
C58 C 0.7897(6) 0.5335(3) 0.4886(5) 0.0267(15) Uani 1 1 d . . . . .
B1 B 0.3738(6) 0.4556(3) 0.4662(5) 0.0250(16) Uani 1 1 d . . . . .
F3 F 0.1899(3) 0.57051(16) 0.9251(3) 0.0319(9) Uani 1 1 d . . . . .
F4 F 0.3139(3) 0.50786(17) 0.9443(2) 0.0324(9) Uani 1 1 d . . . . .
N0AA N 0.1279(5) 0.4970(3) 0.8455(4) 0.0307(14) Uani 1 1 d . . . . .
N1AA N 0.3199(5) 0.5595(3) 0.7888(4) 0.0298(14) Uani 1 1 d . . . . .
H1AA H 0.356018 0.551225 0.840980 0.036 Uiso 1 1 calc R . . . .
N2AA N 0.5611(4) 0.6093(2) 0.8259(3) 0.0281(13) Uani 1 1 d . . . . .
N3AA N 0.7677(5) 0.6161(3) 1.0022(4) 0.0316(15) Uani 1 1 d . . . . .
H3AA H 0.693570 0.620918 0.998462 0.038 Uiso 1 1 calc R . . . .
N4AA N 0.6220(5) 0.5980(2) 1.1326(4) 0.0285(13) Uani 1 1 d . . . . .
N5AA N 0.3710(4) 0.5606(2) 1.1070(3) 0.0236(12) Uani 1 1 d . . . . .
H5AA H 0.393989 0.550670 1.063021 0.028 Uiso 1 1 calc R . . . .
N6AA N 0.1469(4) 0.5018(2) 1.0001(3) 0.0240(12) Uani 1 1 d . . . . .
C59 C -0.0054(6) 0.4529(3) 0.9082(5) 0.0315(16) Uani 1 1 d . . . . .
C60 C 0.0336(6) 0.4664(3) 0.8376(5) 0.0319(16) Uani 1 1 d . . . . .
C61 C -0.0107(7) 0.4552(3) 0.7509(5) 0.0390(19) Uani 1 1 d . . . . .
H61 H -0.073862 0.434104 0.727740 0.047 Uiso 1 1 calc R . . . .
C62 C 0.0528(6) 0.4798(3) 0.7060(5) 0.0363(18) Uani 1 1 d . . . . .
H62 H 0.040987 0.479709 0.646314 0.044 Uiso 1 1 calc R . . . .
C63 C 0.1400(6) 0.5056(3) 0.7664(5) 0.0324(16) Uani 1 1 d . . . . .
C64 C 0.2148(5) 0.5403(3) 0.7411(5) 0.0336(18) Uani 1 1 d . . . . .
C65 C 0.1893(6) 0.5631(3) 0.6635(4) 0.038(2) Uani 1 1 d . . . . .
H65 H 0.122781 0.557105 0.617809 0.046 Uiso 1 1 calc R . . . .
C66 C 0.2759(6) 0.5958(3) 0.6628(5) 0.0393(19) Uani 1 1 d . . . . .
H66 H 0.279276 0.616300 0.617048 0.047 Uiso 1 1 calc R . . . .
C67 C 0.3577(6) 0.5934(3) 0.7412(4) 0.0335(18) Uani 1 1 d . . . . .
C68 C 0.4675(6) 0.6177(3) 0.7600(4) 0.0297(16) Uani 1 1 d . . . . .
C69 C 0.4942(6) 0.6537(3) 0.7014(4) 0.0327(17) Uani 1 1 d . . . . .
H69 H 0.441485 0.666982 0.652758 0.039 Uiso 1 1 calc R . . . .
C70 C 0.6060(6) 0.6637(3) 0.7300(5) 0.0333(17) Uani 1 1 d . . . . .
H70 H 0.649596 0.684710 0.704282 0.040 Uiso 1 1 calc R . . . .
C71 C 0.6500(6) 0.6370(3) 0.8075(4) 0.0313(17) Uani 1 1 d . . . . .
C72 C 0.7651(5) 0.6389(3) 0.8526(4) 0.0267(15) Uani 1 1 d . . . . .
C73 C 0.8179(6) 0.6191(3) 0.9363(4) 0.0263(15) Uani 1 1 d . . . . .
C74 C 0.9347(6) 0.6068(3) 0.9673(4) 0.0265(15) Uani 1 1 d . . . . .
H74 H 0.990415 0.605065 0.935217 0.032 Uiso 1 1 calc R . . . .
C75 C 0.9552(6) 0.5975(3) 1.0524(4) 0.0280(15) Uani 1 1 d . . . . .
H75 H 1.027418 0.588119 1.089441 0.034 Uiso 1 1 calc R . . . .
C76 C 0.8508(5) 0.6043(3) 1.0752(4) 0.0248(14) Uani 1 1 d . . . . .
C77 C 0.8366(6) 0.6052(3) 1.1587(4) 0.0294(16) Uani 1 1 d . . . . .
C78 C 0.7349(6) 0.6081(3) 1.1820(4) 0.0287(16) Uani 1 1 d . . . . .
C79 C 0.7272(7) 0.6221(3) 1.2670(4) 0.0343(18) Uani 1 1 d . . . . .
H79 H 0.790704 0.630697 1.313293 0.041 Uiso 1 1 calc R . . . .
C80 C 0.6170(6) 0.6206(3) 1.2681(4) 0.0285(15) Uani 1 1 d . . . . .
H80 H 0.585959 0.628287 1.314306 0.034 Uiso 1 1 calc R . . . .
C81 C 0.5528(6) 0.6049(3) 1.1839(4) 0.0250(14) Uani 1 1 d . . . . .
C82 C 0.4331(6) 0.5911(2) 1.1699(4) 0.0234(14) Uani 1 1 d . . . . .
C83 C 0.3648(6) 0.5986(3) 1.2250(4) 0.0299(16) Uani 1 1 d . . . . .
H83 H 0.384716 0.618584 1.273799 0.036 Uiso 1 1 calc R . . . .
C84 C 0.2643(5) 0.5728(3) 1.1984(4) 0.0287(16) Uani 1 1 d . . . . .
H84 H 0.203033 0.571866 1.225441 0.034 Uiso 1 1 calc R . . . .
C85 C 0.2669(5) 0.5481(3) 1.1244(4) 0.0229(14) Uani 1 1 d . . . . .
C86 C 0.1778(5) 0.5152(3) 1.0816(4) 0.0256(15) Uani 1 1 d . . . . .
C87 C 0.1017(6) 0.4936(3) 1.1250(4) 0.0297(16) Uani 1 1 d . . . . .
H87 H 0.105104 0.497059 1.183308 0.036 Uiso 1 1 calc R . . . .
C88 C 0.0219(6) 0.4667(3) 1.0663(4) 0.0303(16) Uani 1 1 d . . . . .
H88 H -0.040209 0.448369 1.076703 0.036 Uiso 1 1 calc R . . . .
C89 C 0.0502(6) 0.4714(3) 0.9864(5) 0.0329(17) Uani 1 1 d . . . . .
C90 C 0.9483(5) 0.6029(3) 1.2305(4) 0.0311(16) Uani 1 1 d . . . . .
C91 C 1.0177(6) 0.6439(3) 1.2503(5) 0.0366(18) Uani 1 1 d . . . . .
C92 C 1.1199(6) 0.6401(3) 1.3182(5) 0.0333(17) Uani 1 1 d . . . . .
H92 H 1.168783 0.667475 1.333500 0.040 Uiso 1 1 calc R . . . .
C93 C 1.1500(5) 0.5977(3) 1.3625(4) 0.0312(17) Uani 1 1 d . . . . .
C94 C 1.0782(6) 0.5585(3) 1.3408(4) 0.0314(17) Uani 1 1 d . . . . .
H94 H 1.099014 0.529238 1.370969 0.038 Uiso 1 1 calc R . . . .
C95 C 0.8989(6) 0.5161(3) 1.2550(5) 0.041(2) Uani 1 1 d . . . . .
H95A H 0.942834 0.488123 1.282876 0.062 Uiso 1 1 calc GR . . . .
H95B H 0.875522 0.510911 1.193628 0.062 Uiso 1 1 calc GR . . . .
H95C H 0.829555 0.520435 1.275666 0.062 Uiso 1 1 calc GR . . . .
C96 C 0.9880(8) 0.6916(3) 1.2065(5) 0.048(2) Uani 1 1 d . . . . .
H96A H 0.935575 0.709371 1.232742 0.072 Uiso 1 1 calc GR . . . .
H96B H 0.949699 0.686227 1.146462 0.072 Uiso 1 1 calc GR . . . .
H96C H 1.059289 0.710239 1.211822 0.072 Uiso 1 1 calc GR . . . .
C97 C 1.2614(6) 0.5935(4) 1.4300(5) 0.042(2) Uani 1 1 d . . . . .
H97A H 1.321679 0.580354 1.405643 0.063 Uiso 1 1 calc GR . . . .
H97B H 1.250469 0.572084 1.474788 0.063 Uiso 1 1 calc GR . . . .
H97C H 1.285254 0.625436 1.453872 0.063 Uiso 1 1 calc GR . . . .
C98 C 0.9739(6) 0.5603(3) 1.2748(5) 0.0334(17) Uani 1 1 d . . . . .
C99 C 0.8486(5) 0.6633(3) 0.8137(4) 0.0260(15) Uani 1 1 d . . . . .
C100 C 0.8768(7) 0.7115(3) 0.8324(5) 0.0379(18) Uani 1 1 d . . . . .
C101 C 0.9516(7) 0.7348(3) 0.7937(5) 0.0406(19) Uani 1 1 d . . . . .
H101 H 0.965162 0.768259 0.803789 0.049 Uiso 1 1 calc R . . . .
C102 C 1.0067(6) 0.7118(3) 0.7418(5) 0.0350(17) Uani 1 1 d . . . . .
C103 C 0.9825(6) 0.6631(3) 0.7259(5) 0.0362(18) Uani 1 1 d . . . . .
H103 H 1.021397 0.646169 0.690969 0.043 Uiso 1 1 calc R . . . .
C104 C 0.8806(7) 0.5864(3) 0.7398(5) 0.0379(18) Uani 1 1 d . . . . .
H10A H 0.941954 0.567127 0.777099 0.057 Uiso 1 1 calc GR . . . .
H10B H 0.879476 0.580315 0.680661 0.057 Uiso 1 1 calc GR . . . .
H10C H 0.805212 0.577611 0.748957 0.057 Uiso 1 1 calc GR . . . .
C105 C 0.8208(11) 0.7383(4) 0.8922(7) 0.074(4) Uani 1 1 d . . . . .
H10D H 0.736239 0.738486 0.868765 0.111 Uiso 1 1 calc GR . . . .
H10E H 0.849621 0.771482 0.898953 0.111 Uiso 1 1 calc GR . . . .
H10F H 0.840348 0.722212 0.947413 0.111 Uiso 1 1 calc GR . . . .
C106 C 1.0936(7) 0.7366(4) 0.7043(5) 0.046(2) Uani 1 1 d . . . . .
H10G H 1.060253 0.766793 0.677514 0.069 Uiso 1 1 calc GR . . . .
H10H H 1.112897 0.715698 0.661753 0.069 Uiso 1 1 calc GR . . . .
H10I H 1.164207 0.743611 0.749160 0.069 Uiso 1 1 calc GR . . . .
C107 C -0.1119(6) 0.4233(3) 0.8997(4) 0.0296(16) Uani 1 1 d . . . . .
C108 C -0.2175(6) 0.4454(3) 0.9022(4) 0.0322(17) Uani 1 1 d . . . . .
C109 C -0.3144(6) 0.4155(3) 0.8985(5) 0.0343(18) Uani 1 1 d . . . . .
H109 H -0.386350 0.429864 0.899309 0.041 Uiso 1 1 calc R . . . .
C110 C -0.3082(6) 0.3660(3) 0.8937(4) 0.0287(15) Uani 1 1 d . . . . .
C111 C -0.4125(6) 0.3346(3) 0.8924(5) 0.0369(18) Uani 1 1 d . . . . .
H11A H -0.399236 0.302188 0.873422 0.055 Uiso 1 1 calc GR . . . .
H11B H -0.481826 0.348474 0.853420 0.055 Uiso 1 1 calc GR . . . .
H11C H -0.423921 0.332992 0.949468 0.055 Uiso 1 1 calc GR . . . .
C112 C -0.2027(6) 0.3452(3) 0.8894(4) 0.0285(16) Uani 1 1 d . . . . .
H112 H -0.197623 0.311295 0.883870 0.034 Uiso 1 1 calc R . . . .
C113 C -0.1063(6) 0.3732(3) 0.8931(4) 0.0305(16) Uani 1 1 d . . . . .
C114 C 0.0072(7) 0.3490(4) 0.8968(5) 0.044(2) Uani 1 1 d . . . . .
H11D H 0.045872 0.365592 0.858949 0.066 Uiso 1 1 calc GR . . . .
H11E H -0.006999 0.315365 0.878978 0.066 Uiso 1 1 calc GR . . . .
H11F H 0.056872 0.350150 0.954946 0.066 Uiso 1 1 calc GR . . . .
C115 C -0.2305(6) 0.4987(3) 0.9068(6) 0.043(2) Uani 1 1 d . . . . .
H11G H -0.181554 0.510533 0.960875 0.064 Uiso 1 1 calc GR . . . .
H11H H -0.311959 0.506624 0.902484 0.064 Uiso 1 1 calc GR . . . .
H11I H -0.206633 0.513935 0.860055 0.064 Uiso 1 1 calc GR . . . .
C116 C 0.9034(6) 0.6384(3) 0.7593(5) 0.0302(16) Uani 1 1 d . . . . .
B2 B 0.1987(6) 0.5203(3) 0.9288(5) 0.0269(17) 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
F1 B1 1.407(8) . ?
F2 B1 1.362(10) . ?
N1 C28 1.358(9) . ?
N1 C31 1.380(9) . ?
N1 B1 1.559(9) . ?
N2 H2 0.8800 . ?
N2 C24 1.374(10) . ?
N2 C27 1.382(9) . ?
N3 C20 1.424(9) . ?
N3 C23 1.322(9) . ?
N4 H4 0.8800 . ?
N4 C15 1.408(9) . ?
N4 C18 1.383(8) . ?
N5 C10 1.344(8) . ?
N5 C13 1.393(8) . ?
N6 H6 0.8800 . ?
N6 C6 1.382(8) . ?
N6 C9 1.391(9) . ?
N7 C2 1.400(9) . ?
N7 C5 1.367(9) . ?
N7 B1 1.542(9) . ?
C1 C2 1.393(10) . ?
C1 C31 1.412(10) . ?
C1 C32 1.495(10) . ?
C2 C3 1.385(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(9) . ?
C4 H4A 0.9500 . ?
C4 C5 1.409(9) . ?
C5 C6 1.450(9) . ?
C6 C7 1.382(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(9) . ?
C9 C10 1.433(9) . ?
C10 C11 1.456(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.367(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.446(10) . ?
C13 C14 1.370(9) . ?
C14 C15 1.413(10) . ?
C14 C40 1.485(9) . ?
C15 C16 1.404(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(10) . ?
C18 C19 1.442(10) . ?
C19 C20 1.340(10) . ?
C19 C49 1.519(10) . ?
C20 C21 1.447(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.337(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.444(11) . ?
C23 C24 1.458(10) . ?
C24 C25 1.384(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(12) . ?
C27 C28 1.438(11) . ?
C28 C29 1.423(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.351(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.422(10) . ?
C32 C33 1.398(11) . ?
C32 C58 1.422(10) . ?
C33 C34 1.401(9) . ?
C33 C38 1.511(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.406(10) . ?
C35 C36 1.360(12) . ?
C35 C39 1.503(10) . ?
C36 H36 0.9500 . ?
C36 C58 1.379(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C58 1.492(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.403(11) . ?
C40 C45 1.428(12) . ?
C41 C42 1.409(10) . ?
C41 C48 1.492(13) . ?
C42 H42 0.9500 . ?
C42 C43 1.415(14) . ?
C43 C44 1.378(15) . ?
C43 C47 1.492(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.406(10) . ?
C45 C46 1.482(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.377(12) . ?
C49 C54 1.426(12) . ?
C50 C51 1.396(11) . ?
C50 C56 1.496(13) . ?
C51 H51 0.9500 . ?
C51 C52 1.377(14) . ?
C52 C53 1.405(14) . ?
C52 C57 1.524(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.385(11) . ?
C54 C55 1.484(12) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
F3 B2 1.399(10) . ?
F4 B2 1.374(8) . ?
N0AA C60 1.390(9) . ?
N0AA C63 1.361(10) . ?
N0AA B2 1.544(9) . ?
N1AA H1AA 0.8800 . ?
N1AA C64 1.396(9) . ?
N1AA C67 1.371(9) . ?
N2AA C68 1.353(9) . ?
N2AA C71 1.404(9) . ?
N3AA H3AA 0.8800 . ?
N3AA C73 1.367(9) . ?
N3AA C76 1.377(9) . ?
N4AA C78 1.404(8) . ?
N4AA C81 1.338(9) . ?
N5AA H5AA 0.8800 . ?
N5AA C82 1.387(9) . ?
N5AA C85 1.388(8) . ?
N6AA C86 1.340(9) . ?
N6AA C89 1.399(9) . ?
N6AA B2 1.545(9) . ?
C59 C60 1.405(11) . ?
C59 C89 1.377(11) . ?
C59 C107 1.489(10) . ?
C60 C61 1.411(11) . ?
C61 H61 0.9500 . ?
C61 C62 1.370(11) . ?
C62 H62 0.9500 . ?
C62 C63 1.424(10) . ?
C63 C64 1.447(10) . ?
C64 C65 1.379(11) . ?
C65 H65 0.9500 . ?
C65 C66 1.378(11) . ?
C66 H66 0.9500 . ?
C66 C67 1.394(10) . ?
C67 C68 1.433(10) . ?
C68 C69 1.477(10) . ?
C69 H69 0.9500 . ?
C69 C70 1.321(10) . ?
C70 H70 0.9500 . ?
C70 C71 1.443(11) . ?
C71 C72 1.378(10) . ?
C72 C73 1.456(10) . ?
C72 C99 1.480(9) . ?
C73 C74 1.395(9) . ?
C74 H74 0.9500 . ?
C74 C75 1.374(10) . ?
C75 H75 0.9500 . ?
C75 C76 1.402(9) . ?
C76 C77 1.421(10) . ?
C77 C78 1.367(10) . ?
C77 C90 1.528(9) . ?
C78 C79 1.470(10) . ?
C79 H79 0.9500 . ?
C79 C80 1.319(10) . ?
C80 H80 0.9500 . ?
C80 C81 1.456(9) . ?
C81 C82 1.437(9) . ?
C82 C83 1.381(9) . ?
C83 H83 0.9500 . ?
C83 C84 1.366(10) . ?
C84 H84 0.9500 . ?
C84 C85 1.399(10) . ?
C85 C86 1.437(10) . ?
C86 C87 1.424(9) . ?
C87 H87 0.9500 . ?
C87 C88 1.380(10) . ?
C88 H88 0.9500 . ?
C88 C89 1.439(10) . ?
C90 C91 1.396(12) . ?
C90 C98 1.378(12) . ?
C91 C92 1.421(10) . ?
C91 C96 1.502(12) . ?
C92 H92 0.9500 . ?
C92 C93 1.381(12) . ?
C93 C94 1.374(11) . ?
C93 C97 1.492(10) . ?
C94 H94 0.9500 . ?
C94 C98 1.417(10) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C95 C98 1.504(11) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C99 C100 1.396(11) . ?
C99 C116 1.416(10) . ?
C100 C101 1.383(11) . ?
C100 C105 1.517(12) . ?
C101 H101 0.9500 . ?
C101 C102 1.364(12) . ?
C102 C103 1.393(12) . ?
C102 C106 1.504(10) . ?
C103 H103 0.9500 . ?
C103 C116 1.389(10) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C104 C116 1.488(11) . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C106 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C107 C108 1.411(11) . ?
C107 C113 1.399(11) . ?
C108 C109 1.413(11) . ?
C108 C115 1.492(12) . ?
C109 H109 0.9500 . ?
C109 C110 1.380(12) . ?
C110 C111 1.513(10) . ?
C110 C112 1.404(10) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H112 0.9500 . ?
C112 C113 1.376(10) . ?
C113 C114 1.499(11) . ?
C114 H11D 0.9800 . ?
C114 H11E 0.9800 . ?
C114 H11F 0.9800 . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?

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
C28 N1 C31 108.1(6) . . ?
C28 N1 B1 126.5(6) . . ?
C31 N1 B1 125.3(6) . . ?
C24 N2 H2 125.5 . . ?
C24 N2 C27 109.0(6) . . ?
C27 N2 H2 125.5 . . ?
C23 N3 C20 104.1(6) . . ?
C15 N4 H4 125.5 . . ?
C18 N4 H4 125.5 . . ?
C18 N4 C15 109.0(6) . . ?
C10 N5 C13 105.4(5) . . ?
C6 N6 H6 125.9 . . ?
C6 N6 C9 108.2(5) . . ?
C9 N6 H6 125.9 . . ?
C2 N7 B1 125.4(6) . . ?
C5 N7 C2 106.8(5) . . ?
C5 N7 B1 127.2(6) . . ?
C2 C1 C31 118.8(6) . . ?
C2 C1 C32 119.9(6) . . ?
C31 C1 C32 121.3(6) . . ?
C1 C2 N7 121.8(6) . . ?
C3 C2 N7 109.0(6) . . ?
C3 C2 C1 129.1(6) . . ?
C2 C3 H3 126.0 . . ?
C2 C3 C4 108.0(6) . . ?
C4 C3 H3 126.0 . . ?
C3 C4 H4A 126.9 . . ?
C3 C4 C5 106.2(6) . . ?
C5 C4 H4A 126.9 . . ?
N7 C5 C4 110.0(6) . . ?
N7 C5 C6 127.3(6) . . ?
C4 C5 C6 122.7(6) . . ?
N6 C6 C5 130.0(6) . . ?
N6 C6 C7 108.7(6) . . ?
C7 C6 C5 121.2(6) . . ?
C6 C7 H7 126.4 . . ?
C6 C7 C8 107.2(6) . . ?
C8 C7 H7 126.4 . . ?
C7 C8 H8 125.8 . . ?
C9 C8 C7 108.4(6) . . ?
C9 C8 H8 125.8 . . ?
N6 C9 C10 127.6(6) . . ?
C8 C9 N6 107.5(6) . . ?
C8 C9 C10 124.1(6) . . ?
N5 C10 C9 128.7(6) . . ?
N5 C10 C11 110.7(6) . . ?
C9 C10 C11 120.0(6) . . ?
C10 C11 H11 126.2 . . ?
C12 C11 C10 107.6(6) . . ?
C12 C11 H11 126.2 . . ?
C11 C12 H12 127.6 . . ?
C11 C12 C13 104.9(6) . . ?
C13 C12 H12 127.6 . . ?
N5 C13 C12 111.3(6) . . ?
C14 C13 N5 126.6(6) . . ?
C14 C13 C12 122.0(6) . . ?
C13 C14 C15 128.3(6) . . ?
C13 C14 C40 117.0(6) . . ?
C15 C14 C40 114.7(6) . . ?
N4 C15 C14 125.7(6) . . ?
C16 C15 N4 106.3(6) . . ?
C16 C15 C14 127.2(6) . . ?
C15 C16 H16 125.7 . . ?
C17 C16 C15 108.7(6) . . ?
C17 C16 H16 125.7 . . ?
C16 C17 H17 125.7 . . ?
C16 C17 C18 108.5(6) . . ?
C18 C17 H17 125.7 . . ?
N4 C18 C17 107.5(6) . . ?
N4 C18 C19 126.1(6) . . ?
C17 C18 C19 126.1(6) . . ?
C18 C19 C49 110.9(6) . . ?
C20 C19 C18 130.3(7) . . ?
C20 C19 C49 118.8(6) . . ?
N3 C20 C21 109.1(6) . . ?
C19 C20 N3 127.5(6) . . ?
C19 C20 C21 123.2(7) . . ?
C20 C21 H21 126.3 . . ?
C22 C21 C20 107.4(7) . . ?
C22 C21 H21 126.3 . . ?
C21 C22 H22 127.0 . . ?
C21 C22 C23 106.0(6) . . ?
C23 C22 H22 127.0 . . ?
N3 C23 C22 113.4(6) . . ?
N3 C23 C24 127.5(7) . . ?
C22 C23 C24 118.8(6) . . ?
N2 C24 C23 128.5(7) . . ?
N2 C24 C25 107.3(7) . . ?
C25 C24 C23 123.8(7) . . ?
C24 C25 H25 125.6 . . ?
C26 C25 C24 108.9(8) . . ?
C26 C25 H25 125.6 . . ?
C25 C26 H26 126.3 . . ?
C25 C26 C27 107.4(7) . . ?
C27 C26 H26 126.3 . . ?
N2 C27 C26 107.5(7) . . ?
N2 C27 C28 129.0(6) . . ?
C26 C27 C28 123.4(7) . . ?
N1 C28 C27 127.0(6) . . ?
N1 C28 C29 108.0(7) . . ?
C29 C28 C27 124.7(7) . . ?
C28 C29 H29 125.7 . . ?
C30 C29 C28 108.6(7) . . ?
C30 C29 H29 125.7 . . ?
C29 C30 H30 126.6 . . ?
C29 C30 C31 106.8(6) . . ?
C31 C30 H30 126.6 . . ?
N1 C31 C1 122.0(6) . . ?
N1 C31 C30 108.5(6) . . ?
C1 C31 C30 129.2(6) . . ?
C33 C32 C1 120.1(6) . . ?
C33 C32 C58 120.0(7) . . ?
C58 C32 C1 119.7(7) . . ?
C32 C33 C34 118.9(6) . . ?
C32 C33 C38 122.0(6) . . ?
C34 C33 C38 119.0(7) . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.8(7) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C39 118.7(7) . . ?
C36 C35 C34 118.9(7) . . ?
C36 C35 C39 122.2(7) . . ?
C35 C36 H36 118.6 . . ?
C35 C36 C58 122.8(7) . . ?
C58 C36 H36 118.6 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C58 C37 H37A 109.5 . . ?
C58 C37 H37B 109.5 . . ?
C58 C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C14 122.6(7) . . ?
C41 C40 C45 118.5(7) . . ?
C45 C40 C14 118.9(7) . . ?
C40 C41 C42 120.2(8) . . ?
C40 C41 C48 120.9(7) . . ?
C42 C41 C48 119.0(8) . . ?
C41 C42 H42 119.3 . . ?
C41 C42 C43 121.3(8) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 C47 120.3(10) . . ?
C44 C43 C42 118.1(7) . . ?
C44 C43 C47 121.6(11) . . ?
C43 C44 H44 118.9 . . ?
C43 C44 C45 122.2(10) . . ?
C45 C44 H44 118.9 . . ?
C40 C45 C46 121.4(7) . . ?
C44 C45 C40 119.8(9) . . ?
C44 C45 C46 118.9(9) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C41 C48 H48A 109.5 . . ?
C41 C48 H48B 109.5 . . ?
C41 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C19 120.8(7) . . ?
C50 C49 C54 122.0(7) . . ?
C54 C49 C19 117.2(7) . . ?
C49 C50 C51 117.5(8) . . ?
C49 C50 C56 122.4(7) . . ?
C51 C50 C56 120.1(8) . . ?
C50 C51 H51 118.2 . . ?
C52 C51 C50 123.6(9) . . ?
C52 C51 H51 118.2 . . ?
C51 C52 C53 117.2(8) . . ?
C51 C52 C57 122.8(10) . . ?
C53 C52 C57 120.0(10) . . ?
C52 C53 H53 118.8 . . ?
C54 C53 C52 122.4(9) . . ?
C54 C53 H53 118.8 . . ?
C49 C54 C55 122.7(7) . . ?
C53 C54 C49 117.3(9) . . ?
C53 C54 C55 119.9(8) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C32 C58 C37 121.3(7) . . ?
C36 C58 C32 118.5(7) . . ?
C36 C58 C37 120.2(7) . . ?
F1 B1 N1 109.4(6) . . ?
F1 B1 N7 108.8(6) . . ?
F2 B1 F1 109.6(6) . . ?
F2 B1 N1 111.0(6) . . ?
F2 B1 N7 111.6(6) . . ?
N7 B1 N1 106.3(6) . . ?
C60 N0AA B2 125.4(6) . . ?
C63 N0AA C60 107.7(6) . . ?
C63 N0AA B2 126.7(6) . . ?
C64 N1AA H1AA 125.5 . . ?
C67 N1AA H1AA 125.5 . . ?
C67 N1AA C64 109.0(6) . . ?
C68 N2AA C71 104.2(6) . . ?
C73 N3AA H3AA 125.2 . . ?
C73 N3AA C76 109.6(5) . . ?
C76 N3AA H3AA 125.2 . . ?
C81 N4AA C78 105.4(6) . . ?
C82 N5AA H5AA 125.3 . . ?
C82 N5AA C85 109.4(6) . . ?
C85 N5AA H5AA 125.3 . . ?
C86 N6AA C89 109.0(6) . . ?
C86 N6AA B2 126.8(6) . . ?
C89 N6AA B2 123.8(6) . . ?
C60 C59 C107 122.0(6) . . ?
C89 C59 C60 118.9(7) . . ?
C89 C59 C107 118.9(7) . . ?
N0AA C60 C59 121.4(6) . . ?
N0AA C60 C61 108.0(6) . . ?
C59 C60 C61 130.5(7) . . ?
C60 C61 H61 125.8 . . ?
C62 C61 C60 108.4(7) . . ?
C62 C61 H61 125.8 . . ?
C61 C62 H62 126.7 . . ?
C61 C62 C63 106.6(7) . . ?
C63 C62 H62 126.7 . . ?
N0AA C63 C62 109.3(7) . . ?
N0AA C63 C64 128.0(7) . . ?
C62 C63 C64 122.0(7) . . ?
N1AA C64 C63 128.7(7) . . ?
C65 C64 N1AA 106.7(6) . . ?
C65 C64 C63 124.4(6) . . ?
C64 C65 H65 125.5 . . ?
C66 C65 C64 109.0(6) . . ?
C66 C65 H65 125.5 . . ?
C65 C66 H66 126.1 . . ?
C65 C66 C67 107.8(7) . . ?
C67 C66 H66 126.1 . . ?
N1AA C67 C66 107.5(6) . . ?
N1AA C67 C68 128.3(6) . . ?
C66 C67 C68 123.6(7) . . ?
N2AA C68 C67 127.3(7) . . ?
N2AA C68 C69 111.1(6) . . ?
C67 C68 C69 121.4(6) . . ?
C68 C69 H69 126.8 . . ?
C70 C69 C68 106.4(6) . . ?
C70 C69 H69 126.8 . . ?
C69 C70 H70 126.2 . . ?
C69 C70 C71 107.6(7) . . ?
C71 C70 H70 126.2 . . ?
N2AA C71 C70 110.5(6) . . ?
C72 C71 N2AA 127.4(7) . . ?
C72 C71 C70 122.1(7) . . ?
C71 C72 C73 127.8(6) . . ?
C71 C72 C99 118.4(6) . . ?
C73 C72 C99 113.8(6) . . ?
N3AA C73 C72 126.5(6) . . ?
N3AA C73 C74 107.5(6) . . ?
C74 C73 C72 125.3(6) . . ?
C73 C74 H74 126.0 . . ?
C75 C74 C73 108.0(6) . . ?
C75 C74 H74 126.0 . . ?
C74 C75 H75 125.9 . . ?
C74 C75 C76 108.2(6) . . ?
C76 C75 H75 125.9 . . ?
N3AA C76 C75 106.7(6) . . ?
N3AA C76 C77 126.1(6) . . ?
C75 C76 C77 126.7(6) . . ?
C76 C77 C90 116.0(6) . . ?
C78 C77 C76 127.6(6) . . ?
C78 C77 C90 116.5(6) . . ?
N4AA C78 C79 108.0(6) . . ?
C77 C78 N4AA 127.9(6) . . ?
C77 C78 C79 124.1(6) . . ?
C78 C79 H79 125.8 . . ?
C80 C79 C78 108.4(6) . . ?
C80 C79 H79 125.8 . . ?
C79 C80 H80 127.0 . . ?
C79 C80 C81 105.9(6) . . ?
C81 C80 H80 127.0 . . ?
N4AA C81 C80 112.3(6) . . ?
N4AA C81 C82 127.8(6) . . ?
C82 C81 C80 119.0(6) . . ?
N5AA C82 C81 126.6(6) . . ?
C83 C82 N5AA 106.6(6) . . ?
C83 C82 C81 125.9(6) . . ?
C82 C83 H83 125.3 . . ?
C84 C83 C82 109.4(7) . . ?
C84 C83 H83 125.3 . . ?
C83 C84 H84 125.8 . . ?
C83 C84 C85 108.4(6) . . ?
C85 C84 H84 125.8 . . ?
N5AA C85 C84 106.2(6) . . ?
N5AA C85 C86 130.2(6) . . ?
C84 C85 C86 123.5(6) . . ?
N6AA C86 C85 129.5(6) . . ?
N6AA C86 C87 109.5(6) . . ?
C87 C86 C85 120.9(6) . . ?
C86 C87 H87 126.4 . . ?
C88 C87 C86 107.2(6) . . ?
C88 C87 H87 126.4 . . ?
C87 C88 H88 126.3 . . ?
C87 C88 C89 107.4(7) . . ?
C89 C88 H88 126.3 . . ?
N6AA C89 C88 106.9(6) . . ?
C59 C89 N6AA 123.2(6) . . ?
C59 C89 C88 129.8(7) . . ?
C91 C90 C77 119.2(7) . . ?
C98 C90 C77 117.9(7) . . ?
C98 C90 C91 122.9(6) . . ?
C90 C91 C92 117.1(8) . . ?
C90 C91 C96 123.9(7) . . ?
C92 C91 C96 119.0(8) . . ?
C91 C92 H92 119.2 . . ?
C93 C92 C91 121.7(7) . . ?
C93 C92 H92 119.2 . . ?
C92 C93 C97 120.9(8) . . ?
C94 C93 C92 118.9(6) . . ?
C94 C93 C97 120.2(8) . . ?
C93 C94 H94 119.0 . . ?
C93 C94 C98 122.1(8) . . ?
C98 C94 H94 119.0 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C98 C95 H95A 109.5 . . ?
C98 C95 H95B 109.5 . . ?
C98 C95 H95C 109.5 . . ?
C91 C96 H96A 109.5 . . ?
C91 C96 H96B 109.5 . . ?
C91 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C93 C97 H97A 109.5 . . ?
C93 C97 H97B 109.5 . . ?
C93 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C90 C98 C94 117.4(7) . . ?
C90 C98 C95 123.4(7) . . ?
C94 C98 C95 119.2(7) . . ?
C100 C99 C72 119.8(7) . . ?
C100 C99 C116 118.8(7) . . ?
C116 C99 C72 121.4(7) . . ?
C99 C100 C105 119.4(7) . . ?
C101 C100 C99 119.8(7) . . ?
C101 C100 C105 120.8(8) . . ?
C100 C101 H101 118.6 . . ?
C102 C101 C100 122.7(8) . . ?
C102 C101 H101 118.6 . . ?
C101 C102 C103 117.5(7) . . ?
C101 C102 C106 122.4(8) . . ?
C103 C102 C106 120.1(8) . . ?
C102 C103 H103 118.8 . . ?
C116 C103 C102 122.3(8) . . ?
C116 C103 H103 118.8 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C116 C104 H10A 109.5 . . ?
C116 C104 H10B 109.5 . . ?
C116 C104 H10C 109.5 . . ?
C100 C105 H10D 109.5 . . ?
C100 C105 H10E 109.5 . . ?
C100 C105 H10F 109.5 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C102 C106 H10G 109.5 . . ?
C102 C106 H10H 109.5 . . ?
C102 C106 H10I 109.5 . . ?
H10G C106 H10H 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C108 C107 C59 120.2(7) . . ?
C113 C107 C59 120.0(7) . . ?
C113 C107 C108 119.8(7) . . ?
C107 C108 C109 117.9(8) . . ?
C107 C108 C115 122.6(7) . . ?
C109 C108 C115 119.5(7) . . ?
C108 C109 H109 118.8 . . ?
C110 C109 C108 122.3(7) . . ?
C110 C109 H109 118.8 . . ?
C109 C110 C111 121.2(7) . . ?
C109 C110 C112 118.3(7) . . ?
C112 C110 C111 120.5(7) . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C112 H112 119.5 . . ?
C113 C112 C110 121.0(7) . . ?
C113 C112 H112 119.5 . . ?
C107 C113 C114 120.4(7) . . ?
C112 C113 C107 120.7(7) . . ?
C112 C113 C114 118.8(7) . . ?
C113 C114 H11D 109.5 . . ?
C113 C114 H11E 109.5 . . ?
C113 C114 H11F 109.5 . . ?
H11D C114 H11E 109.5 . . ?
H11D C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
C108 C115 H11G 109.5 . . ?
C108 C115 H11H 109.5 . . ?
C108 C115 H11I 109.5 . . ?
H11G C115 H11H 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C99 C116 C104 121.3(7) . . ?
C103 C116 C99 118.7(7) . . ?
C103 C116 C104 120.0(7) . . ?
F3 B2 N0AA 111.2(6) . . ?
F3 B2 N6AA 108.9(6) . . ?
F4 B2 F3 108.5(6) . . ?
F4 B2 N0AA 110.2(6) . . ?
F4 B2 N6AA 110.9(6) . . ?
N0AA B2 N6AA 107.1(5) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.564 0.240 0.755 554 145 ' '
2 0.564 0.740 0.245 554 145 ' '

_platon_squeeze_void_probe_radius 1.20
_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 1.484
_oxdiff_exptl_absorpt_empirical_full_min 0.822
####################################################################### 
# 
# 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_exp_3204
_database_code_depnum_ccdc_archive 'CCDC 2330169'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;
_audit_creation_date             2023-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C58 H48 Cl N7 Pd2'
_chemical_formula_sum            'C58 H48 Cl N7 Pd2'
_chemical_formula_weight         1091.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 N6 Pd1 Cl2'
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'
Cl Cl 0.3639 0.7018 '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'
Pd Pd 0.1215 3.9337 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   14.5782(3)
_cell_length_b                   19.0441(4)
_cell_length_c                   16.8698(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4683.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21019
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.9470
_cell_measurement_theta_min      3.4820
_shelx_estimated_absorpt_T_max   0.718
_shelx_estimated_absorpt_T_min   0.537
_exptl_absorpt_coefficient_mu    7.097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59585
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         3.500
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  42.00   1.00    3.40    --   34.48 -57.00  30.00   74
  2  ω     22.00  73.00   1.00    3.40    --   34.48 -99.00 120.00   51
  3  ω     24.00  87.00   1.00    3.40    --   34.48-125.00   0.00   63
  4  ω     23.00  86.00   1.00    3.40    --   34.48-125.00 -60.00   63
  5  ω     42.00 132.00   1.00   13.70    --  105.88 -77.00  60.00   90
  6  ω     90.00 116.00   1.00   13.70    --  105.88-111.00  60.00   26
  7  ω     45.00  71.00   1.00   13.70    --  105.88-111.00  60.00   26
  8  ω     37.00 102.00   1.00   13.70    --  105.88 -94.00   0.00   65
  9  ω     53.00 116.00   1.00   13.70    --  105.88-111.00-120.00   63
 10  ω     62.00 132.00   1.00   13.70    --  105.88 -77.00-150.00   70
 11  ω     84.00 136.00   1.00   13.70    --  105.88  30.00   0.00   52
 12  ω    121.00 173.00   1.00   13.70    --  105.88  77.00  30.00   52
 13  ω    137.00 167.00   1.00   13.70    --  105.88  61.00 120.00   30
 14  ω    121.00 170.00   1.00   13.70    --  105.88  77.00  90.00   49
 15  ω    125.00 173.00   1.00   13.70    --  105.88  77.00  60.00   48
 16  ω    129.00 172.00   1.00   13.70    --  105.88  77.00 -30.00   43
 17  ω    125.00 171.00   1.00   13.70    --  105.88  77.00 -60.00   46
 18  ω    123.00 172.00   1.00   13.70    --  105.88  77.00-120.00   49
 19  ω    123.00 173.00   1.00   13.70    --  105.88  77.00-180.00   50
 20  ω    123.00 167.00   1.00   13.70    --  105.88  77.00-150.00   44
 21  ω    117.00 173.00   1.00   13.70    --  105.88  77.00 -90.00   56
 22  ω    120.00 171.00   1.00   13.70    --  105.88  77.00   0.00   51
 23  ω    118.00 164.00   1.00   13.70    --  105.88  77.00 150.00   46
 24  ω     88.00 114.00   1.00   13.70    --  105.88  61.00  90.00   26
 25  ω     88.00 114.00   1.00   13.70    --  105.88  61.00  60.00   26
 26  ω     88.00 114.00   1.00   13.70    --  105.88  61.00  30.00   26
 27  ω     88.00 114.00   1.00   13.70    --  105.88  61.00   0.00   26
 28  ω     85.00 130.00   1.00   13.70    --  105.88  30.00  30.00   45
 29  ω     84.00 113.00   1.00   13.70    --  105.88  30.00 -30.00   29
 30  ω     88.00 114.00   1.00   13.70    --  105.88  61.00 -60.00   26
 31  ω     88.00 115.00   1.00   13.70    --  105.88  61.00 -90.00   27
 32  ω     88.00 114.00   1.00   13.70    --  105.88  61.00-120.00   26
 33  ω     88.00 114.00   1.00   13.70    --  105.88  61.00-150.00   26
 34  ω     89.00 114.00   1.00   13.70    --  105.88  61.00-180.00   25
 35  ω     79.00 105.00   1.00   13.70    --  105.88  77.00-120.00   26
 36  ω     79.00 105.00   1.00   13.70    --  105.88  77.00-150.00   26
 37  ω     79.00 104.00   1.00   13.70    --  105.88  77.00-180.00   25
 38  ω     84.00 113.00   1.00   13.70    --  105.88  30.00-120.00   29
 39  ω     85.00 117.00   1.00   13.70    --  105.88  30.00 -90.00   32
 40  ω     84.00 114.00   1.00   13.70    --  105.88  30.00 -60.00   30
 41  ω     79.00 105.00   1.00   13.70    --  105.88  77.00   0.00   26
 42  ω     79.00 105.00   1.00   13.70    --  105.88  77.00  30.00   26
 43  ω     79.00 105.00   1.00   13.70    --  105.88  77.00  60.00   26
 44  ω     79.00 105.00   1.00   13.70    --  105.88  77.00  90.00   26
 45  ω     88.00 114.00   1.00   13.70    --  105.88  61.00 120.00   26
 46  ω     79.00 105.00   1.00   13.70    --  105.88  77.00 150.00   26
 47  ω     79.00 107.00   1.00   13.70    --  105.88  77.00 120.00   28
 48  ω     84.00 112.00   1.00   13.70    --  105.88  30.00 120.00   28
 49  ω     85.00 113.00   1.00   13.70    --  105.88  30.00 150.00   28
 50  ω     84.00 111.00   1.00   13.70    --  105.88  30.00  90.00   27
 51  ω     84.00 110.00   1.00   13.70    --  105.88  30.00  60.00   26
 52  ω     79.00 105.00   1.00   13.70    --  105.88  77.00 -30.00   26
 53  ω     79.00 105.00   1.00   13.70    --  105.88  77.00 -60.00   26
 54  ω     79.00 105.00   1.00   13.70    --  105.88  77.00 -90.00   26
 55  ω     84.00 110.00   1.00   13.70    --  105.88  30.00-150.00   26
 56  ω     84.00 115.00   1.00   13.70    --  105.88  30.00-180.00   31
 57  ω     74.00 101.00   1.00    3.40    --   34.48  71.00 -27.00   27
 58  ω     18.00  93.00   1.00    3.40    --   34.48  57.00 -30.00   75
 59  ω     14.00  61.00   1.00    3.40    --   34.48  71.00 -27.00   47
 60  ω     16.00 103.00   1.00    3.40    --   34.48  38.00 -90.00   87
 61  ω      8.00  82.00   1.00    3.40    --   34.48  77.00 -90.00   74
 62  ω     -9.00  47.00   1.00    3.40    --   34.48 -57.00 -30.00   56
 63  ω    -32.00  31.00   1.00    3.40    --   34.48 -57.00-180.00   63
 64  ω    -15.00 102.00   1.00    3.40    --   34.48   0.00-180.00  117
 65  ω      9.00  50.00   1.00    3.40    --   34.48  77.00-150.00   41
 66  ω     -2.00  24.00   1.00    3.40    --   34.48  96.00 -55.22   26
 67  ω      9.00  97.00   1.00    3.40    --   34.48  77.00  30.00   88
 68  ω      9.00 100.00   1.00    3.40    --   34.48  77.00 150.00   91
 69  ω      8.00  68.00   1.00    3.40    --   34.48  77.00  90.00   60
 70  ω    -33.00  40.00   1.00    3.40    --   34.48 -38.00  90.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1055999000
_diffrn_orient_matrix_UB_12      -0.0025509000
_diffrn_orient_matrix_UB_13      0.0025133000
_diffrn_orient_matrix_UB_21      -0.0045389000
_diffrn_orient_matrix_UB_22      -0.0643061000
_diffrn_orient_matrix_UB_23      0.0554080000
_diffrn_orient_matrix_UB_31      0.0003670000
_diffrn_orient_matrix_UB_32      -0.0490625000
_diffrn_orient_matrix_UB_33      -0.0724734000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3877
_reflns_number_total             4276
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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 (Sheldrick, 2015)'
_refine_diff_density_max         1.512
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.102
_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)+(0.0520P)²+19.1016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1376
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H00E(0.5) H00F(0.5) H00H(0.5) H00I(0.5) H00K(0.5) H01E(0.5)
 H01F(0.5)
3.a Me refined with riding coordinates:
 C00P(H00D,H00E,H00F), C013(H01D,H01E,H01F)
3.b Aromatic/amide H refined with riding coordinates:
 N005(H005), N006(H006), C009(H009), C00G(H00G), C00J(H00J), C00L(H00L),
 C00Q(H00Q), C00T(H00T), C00V(H00V), C00W(H00W), C00Z(H00Z), C011(H011)
3.c Idealised Me refined as rotating group:
 C00E(H00A,H00B,H00C), C00Y(H00H,H00I,H00K), C012(H01A,H01B,H01C), C014(H01G,
 H01H,H01I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Pd01 Pd 0.40804(2) 0.65088(2) 0.56936(3) 0.04441(17) Uani 1 1 d . . . . .
Cl02 Cl 0.38019(17) 0.750000 0.49281(14) 0.0618(6) Uani 1 2 d S T P . .
N003 N 0.3772(3) 0.5639(2) 0.4885(3) 0.0465(11) Uani 1 1 d . . . . .
N004 N 0.4306(3) 0.5707(2) 0.6414(3) 0.0486(12) Uani 1 1 d . . . . .
N005 N 0.3338(3) 0.6598(2) 0.3428(3) 0.0490(12) Uani 1 1 d . . . . .
H005 H 0.348367 0.687380 0.381160 0.059 Uiso 1 1 calc R . . . .
N006 N 0.4909(4) 0.750000 0.7764(4) 0.0490(16) Uani 1 2 d S T P . .
H006 H 0.510588 0.749999 0.824489 0.059 Uiso 1 2 calc RS T P . .
C007 C 0.4727(3) 0.6912(3) 0.7323(4) 0.0481(14) Uani 1 1 d . . . . .
C008 C 0.4630(3) 0.5653(3) 0.7177(4) 0.0512(15) Uani 1 1 d . . . . .
C009 C 0.1456(6) 0.750000 0.0531(6) 0.059(3) Uani 1 2 d S T P . .
H009 H 0.083644 0.750000 0.039961 0.071 Uiso 1 2 calc RS T P . .
C00A C 0.3550(3) 0.5444(3) 0.4137(4) 0.0478(14) Uani 1 1 d . . . . .
C00B C 0.3891(3) 0.5029(3) 0.5301(4) 0.0497(14) Uani 1 1 d . . . . .
C00C C 0.2944(5) 0.750000 0.2368(6) 0.053(2) Uani 1 2 d S T P . .
C00D C 0.3064(4) 0.6821(3) 0.2669(4) 0.0526(15) Uani 1 1 d . . . . .
C00E C 0.6827(3) 0.6421(3) 0.8004(3) 0.0509(14) Uani 1 1 d . . . . .
H00A H 0.727306 0.605045 0.798764 0.076 Uiso 1 1 calc GR . . . .
H00B H 0.712700 0.685755 0.811985 0.076 Uiso 1 1 calc GR . . . .
H00C H 0.652405 0.645347 0.750018 0.076 Uiso 1 1 calc GR . . . .
C00F C 0.3342(3) 0.5882(3) 0.3471(4) 0.0495(14) Uani 1 1 d . . . . .
C00G C 0.3543(4) 0.4702(3) 0.4078(4) 0.0569(16) Uani 1 1 d . . . . .
H00G H 0.341933 0.443881 0.362587 0.068 Uiso 1 1 calc R . . . .
C00H C 0.4852(3) 0.6222(3) 0.7630(4) 0.0505(14) Uani 1 1 d . . . . .
C00I C 0.2629(6) 0.750000 0.1525(6) 0.055(2) Uani 1 2 d S T P . .
C00J C 0.4681(4) 0.4909(3) 0.7349(4) 0.0553(16) Uani 1 1 d . . . . .
H00J H 0.487826 0.470856 0.782183 0.066 Uiso 1 1 calc R . . . .
C00K C 0.4418(3) 0.7137(3) 0.6564(4) 0.0482(13) Uani 1 1 d . . . . .
C00L C 0.2907(4) 0.6196(3) 0.2243(5) 0.0627(18) Uani 1 1 d . . . . .
H00L H 0.271820 0.617082 0.171722 0.075 Uiso 1 1 calc R . . . .
C00M C 0.4169(3) 0.5070(3) 0.6108(4) 0.0521(15) Uani 1 1 d . . . . .
C00N C 0.1699(6) 0.750000 0.1327(6) 0.056(2) Uani 1 2 d S T P . .
C00O C 0.3290(7) 0.750000 0.0930(7) 0.071(3) Uani 1 2 d S T P . .
C00P C 0.0989(6) 0.750000 0.1974(6) 0.061(2) Uani 1 2 d S T P . .
H00D H 0.128917 0.750000 0.248103 0.092 Uiso 0.5 1 calc RS T P A -1
H00E H 0.061286 0.791159 0.192777 0.092 Uiso 0.5 1 calc R . . A -1
H00F H 0.061286 0.708841 0.192777 0.092 Uiso 0.5 1 calc R . . A -1
C00Q C 0.3075(4) 0.5637(3) 0.2717(4) 0.0613(18) Uani 1 1 d . . . . .
H00Q H 0.302260 0.516783 0.257021 0.074 Uiso 1 1 calc R . . . .
C00R C 0.5196(3) 0.6152(3) 0.8456(4) 0.0480(13) Uani 1 1 d . . . . .
C00S C 0.2090(7) 0.750000 -0.0073(6) 0.064(3) Uani 1 2 d S T P . .
C00T C 0.3753(3) 0.4445(3) 0.4818(4) 0.0557(16) Uani 1 1 d . . . . .
H00T H 0.379514 0.397610 0.496589 0.067 Uiso 1 1 calc R . . . .
C00U C 0.6130(4) 0.6265(3) 0.8640(4) 0.0529(15) Uani 1 1 d . . . . .
C00V C 0.4391(4) 0.4559(3) 0.6702(4) 0.0584(17) Uani 1 1 d . . . . .
H00V H 0.434322 0.407422 0.665069 0.070 Uiso 1 1 calc R . . . .
C00W C 0.3005(7) 0.750000 0.0153(7) 0.076(3) Uani 1 2 d S T P . .
H00W H 0.345011 0.750000 -0.024272 0.091 Uiso 1 2 calc RS T P . .
C00X C 0.4572(4) 0.6023(4) 0.9071(5) 0.0668(18) Uani 1 1 d . . . . .
C00Y C 0.1795(7) 0.750000 -0.0925(6) 0.072(3) Uani 1 2 d S T P . .
H00H H 0.134709 0.786224 -0.100694 0.109 Uiso 0.5 1 calc GR . . B -1
H00I H 0.153204 0.705243 -0.105480 0.109 Uiso 0.5 1 calc GR . . B -1
H00K H 0.231721 0.758533 -0.125800 0.109 Uiso 0.5 1 calc GR . . B -1
C00Z C 0.6407(4) 0.6241(4) 0.9428(4) 0.067(2) Uani 1 1 d . . . . .
H00Z H 0.702267 0.630956 0.955095 0.080 Uiso 1 1 calc R . . . .
C010 C 0.5791(4) 0.6120(5) 1.0030(4) 0.076(2) Uani 1 1 d . . . . .
C011 C 0.4879(5) 0.6010(4) 0.9838(5) 0.079(2) Uani 1 1 d . . . . .
H011 H 0.446144 0.592623 1.024399 0.095 Uiso 1 1 calc R . . . .
C012 C 0.3555(4) 0.5922(5) 0.8888(5) 0.091(3) Uani 1 1 d . . . . .
H01A H 0.333611 0.631387 0.858402 0.137 Uiso 1 1 calc GR . . . .
H01B H 0.321695 0.589255 0.937568 0.137 Uiso 1 1 calc GR . . . .
H01C H 0.347197 0.549731 0.859088 0.137 Uiso 1 1 calc GR . . . .
C013 C 0.4314(7) 0.750000 0.1129(7) 0.101(5) Uani 1 2 d S T P . .
H01D H 0.439187 0.750000 0.169449 0.152 Uiso 0.5 1 calc RS T P C -1
H01E H 0.459620 0.708841 0.090932 0.152 Uiso 0.5 1 calc R . . C -1
H01F H 0.459620 0.791159 0.090933 0.152 Uiso 0.5 1 calc R . . C -1
C014 C 0.6113(6) 0.6135(7) 1.0881(5) 0.109(4) Uani 1 1 d . . . . .
H01G H 0.647787 0.572613 1.098698 0.164 Uiso 1 1 calc GR . . . .
H01H H 0.559024 0.613907 1.122756 0.164 Uiso 1 1 calc GR . . . .
H01I H 0.647348 0.654915 1.096933 0.164 Uiso 1 1 calc GR . . . .


_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
Pd01 Cl02 2.3229(13) . ?
Pd01 N003 2.192(4) . ?
Pd01 N004 1.979(5) . ?
Pd01 C00K 1.958(6) . ?
N003 C00A 1.355(8) . ?
N003 C00B 1.367(7) . ?
N004 C008 1.375(8) . ?
N004 C00M 1.334(7) . ?
N005 C00D 1.407(8) . ?
N005 C00F 1.365(7) . ?
N006 C007 1.371(7) . ?
N006 C007 1.371(7) 7_575 ?
C007 C00H 1.424(8) . ?
C007 C00K 1.423(8) . ?
C008 C00H 1.365(9) . ?
C008 C00J 1.448(8) . ?
C009 C00N 1.389(13) . ?
C009 C00S 1.375(14) . ?
C00A C00F 1.433(8) . ?
C00A C00G 1.417(8) . ?
C00B C00M 1.423(9) . ?
C00B C00T 1.393(8) . ?
C00C C00D 1.400(7) . ?
C00C C00D 1.400(7) 7_575 ?
C00C C00I 1.494(12) . ?
C00D C00L 1.411(8) . ?
C00E C00U 1.506(7) . ?
C00F C00Q 1.409(9) . ?
C00G C00T 1.375(9) . ?
C00H C00R 1.487(8) . ?
C00I C00N 1.397(11) . ?
C00I C00O 1.391(15) . ?
C00J C00V 1.346(9) . ?
C00K C00K 1.381(11) 7_575 ?
C00L C00Q 1.354(9) . ?
C00M C00V 1.433(8) . ?
C00N C00P 1.504(14) . ?
C00O C00W 1.376(15) . ?
C00O C013 1.530(12) . ?
C00R C00U 1.413(7) . ?
C00R C00X 1.402(8) . ?
C00S C00W 1.387(13) . ?
C00S C00Y 1.501(13) . ?
C00U C00Z 1.391(9) . ?
C00X C011 1.371(10) . ?
C00X C012 1.526(9) . ?
C00Z C010 1.375(9) . ?
C010 C011 1.384(10) . ?
C010 C014 1.511(11) . ?

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
N003 Pd01 Cl02 103.45(13) . . ?
N004 Pd01 Cl02 175.90(16) . . ?
N004 Pd01 N003 80.37(19) . . ?
C00K Pd01 Cl02 87.94(17) . . ?
C00K Pd01 N003 168.6(2) . . ?
C00K Pd01 N004 88.3(2) . . ?
Pd01 Cl02 Pd01 108.71(9) 7_575 . ?
C00A N003 Pd01 146.7(4) . . ?
C00A N003 C00B 105.9(5) . . ?
C00B N003 Pd01 107.3(4) . . ?
C008 N004 Pd01 133.6(4) . . ?
C00M N004 Pd01 116.1(4) . . ?
C00M N004 C008 110.2(5) . . ?
C00F N005 C00D 110.6(5) . . ?
C007 N006 C007 109.5(7) . 7_575 ?
N006 C007 C00H 122.1(5) . . ?
N006 C007 C00K 107.7(5) . . ?
C00K C007 C00H 130.2(6) . . ?
N004 C008 C00J 106.1(5) . . ?
C00H C008 N004 123.1(5) . . ?
C00H C008 C00J 130.8(6) . . ?
C00S C009 C00N 123.0(8) . . ?
N003 C00A C00F 128.4(5) . . ?
N003 C00A C00G 109.9(6) . . ?
C00G C00A C00F 121.6(6) . . ?
N003 C00B C00M 118.7(5) . . ?
N003 C00B C00T 111.1(6) . . ?
C00T C00B C00M 130.1(5) . . ?
C00D C00C C00D 134.8(8) . 7_575 ?
C00D C00C C00I 112.6(4) . . ?
C00D C00C C00I 112.6(4) 7_575 . ?
N005 C00D C00L 104.7(5) . . ?
C00C C00D N005 130.2(6) . . ?
C00C C00D C00L 125.1(6) . . ?
N005 C00F C00A 128.6(5) . . ?
N005 C00F C00Q 106.4(5) . . ?
C00Q C00F C00A 125.0(5) . . ?
C00T C00G C00A 106.8(6) . . ?
C007 C00H C00R 117.8(5) . . ?
C008 C00H C007 119.9(6) . . ?
C008 C00H C00R 122.2(5) . . ?
C00N C00I C00C 121.7(9) . . ?
C00O C00I C00C 118.3(7) . . ?
C00O C00I C00N 120.0(9) . . ?
C00V C00J C008 107.8(6) . . ?
C007 C00K Pd01 124.7(4) . . ?
C00K C00K Pd01 127.70(16) 7_575 . ?
C00K C00K C007 107.5(3) 7_575 . ?
C00Q C00L C00D 109.5(6) . . ?
N004 C00M C00B 117.5(5) . . ?
N004 C00M C00V 108.2(6) . . ?
C00B C00M C00V 134.2(5) . . ?
C009 C00N C00I 118.6(10) . . ?
C009 C00N C00P 121.8(8) . . ?
C00I C00N C00P 119.6(8) . . ?
C00I C00O C013 121.1(9) . . ?
C00W C00O C00I 118.7(9) . . ?
C00W C00O C013 120.2(11) . . ?
C00L C00Q C00F 108.8(5) . . ?
C00U C00R C00H 121.1(5) . . ?
C00X C00R C00H 119.3(5) . . ?
C00X C00R C00U 119.4(6) . . ?
C009 C00S C00W 116.4(9) . . ?
C009 C00S C00Y 121.1(9) . . ?
C00W C00S C00Y 122.6(11) . . ?
C00G C00T C00B 106.2(5) . . ?
C00R C00U C00E 121.6(5) . . ?
C00Z C00U C00E 119.4(5) . . ?
C00Z C00U C00R 119.0(5) . . ?
C00J C00V C00M 107.6(5) . . ?
C00O C00W C00S 123.4(12) . . ?
C00R C00X C012 120.2(7) . . ?
C011 C00X C00R 119.3(6) . . ?
C011 C00X C012 120.4(6) . . ?
C010 C00Z C00U 121.5(6) . . ?
C00Z C010 C011 118.7(7) . . ?
C00Z C010 C014 119.7(6) . . ?
C011 C010 C014 121.5(6) . . ?
C00X C011 C010 122.1(6) . . ?

_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 7.628
_oxdiff_exptl_absorpt_empirical_full_min 0.542
