# Electronic Supplementary Material (ESI) for Faraday Discussions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_CC1_CH2Cl2_o_xylene
_database_code_depnum_ccdc_archive 'CCDC 1575910'
_audit_update_record             
;
2017-09-21 deposited with the CCDC.
2018-03-13 downloaded from the CCDC.
;
_audit_creation_date             2016-03-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C48 H48 N12, C H2 Cl2, C8 H10'
_chemical_formula_sum            'C57 H60 Cl2 N12'
_chemical_formula_weight         984.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 '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 0.1420 0.1500 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.565(4)
_cell_length_b                   10.745(3)
_cell_length_c                   31.067(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.088(6)
_cell_angle_gamma                90
_cell_volume                     5526(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1239
_cell_measurement_temperature    100
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1094 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.6663.
The λ/2 correction factor is 0.0000.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_unetI/netI     0.1513
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12268
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        20.147
_diffrn_reflns_theta_max         20.147
_diffrn_reflns_theta_min         1.944
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 0.0350
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
scan:
	Number of images: 250
	           Slice: -120.0000 - 5.0000
	     Image width: 0.5000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -68.0000
	             Phi: 0.0000
	             XTD: 40.0000
	          2theta: -30.0000
scan:
	Number of images: 250
	           Slice: -120.0000 - 5.0000
	     Image width: 0.5000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -68.0000
	             Phi: 90.0000
	             XTD: 40.0000
	          2theta: -30.0000
scan:
	Number of images: 360
	           Slice: -120.0000 - 60.0000
	     Image width: 0.5000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: 0.0000
	             XTD: 40.0000
	          2theta: -30.0000
scan:
	Number of images: 5
	           Slice: -120.0000 - -117.5000
	     Image width: 0.5000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -68.0000
	             Phi: 0.0000
	             XTD: 40.0000
	          2theta: -30.0000
;
_diffrn_measurement_device       'CrystalLogic Kappa (4 circle)'
_diffrn_measurement_device_type  'Kappa Rigaku Saturn724+'
_diffrn_measurement_method       'omega rotation'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       FS_PROCESS
_diffrn_orient_matrix_UB_11      0.012844
_diffrn_orient_matrix_UB_12      -0.070067
_diffrn_orient_matrix_UB_13      0.024174
_diffrn_orient_matrix_UB_21      -0.019642
_diffrn_orient_matrix_UB_22      0.030466
_diffrn_orient_matrix_UB_23      0.049815
_diffrn_orient_matrix_UB_31      -0.075379
_diffrn_orient_matrix_UB_32      -0.019878
_diffrn_orient_matrix_UB_33      -0.008861
_diffrn_radiation_collimation    '0.3 x 1.5 Double Pinhole'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   Synchrotron
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2805
_reflns_number_total             5628
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         5628
_refine_ls_number_restraints     527
_refine_ls_R_factor_all          0.1869
_refine_ls_R_factor_gt           0.0958
_refine_ls_restrained_S_all      0.990
_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)+(0.1624P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2278
_refine_ls_wR_factor_ref         0.2865
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-C49 = Cl3-C49
 1.74 with sigma of 0.01
 Cl3-C49 = Cl4-C49
 1.74 with sigma of 0.01
 Cl4-Cl3
 2.96 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: H49B(0.5) H49A(0.5) H49D(0.5) H49C(0.5) Cl1(0.5) Cl2(0.5) Cl3(0.5)
 Cl4(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49B,H49A), C49(H49D,H49C)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C29(H29), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36),
 C51(H51), C52(H52), C53(H53), C54(H54)
5.c Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C57(H57A,H57B,H57C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.2786(4) 0.6575(6) 0.2915(2) 0.0528(19) Uani 1 1 d . U . . .
N2 N -0.1908(4) 0.6948(6) 0.2118(2) 0.0477(18) Uani 1 1 d . U . . .
N3 N -0.2513(4) 0.2069(6) 0.4294(2) 0.0482(18) Uani 1 1 d . U . . .
N4 N -0.1811(4) -0.0214(6) 0.3933(2) 0.0481(18) Uani 1 1 d . U . . .
N5 N -0.0765(4) 0.7266(6) 0.4726(2) 0.0509(19) Uani 1 1 d . U . . .
N6 N 0.0989(4) 0.6865(6) 0.4770(2) 0.0508(18) Uani 1 1 d . U . . .
N7 N 0.0124(4) -0.0352(6) 0.2159(2) 0.0453(17) Uani 1 1 d . U . . .
N8 N -0.0188(4) 0.1840(6) 0.1593(2) 0.0455(18) Uani 1 1 d . U . . .
N9 N 0.2033(4) -0.0235(6) 0.4018(2) 0.0482(18) Uani 1 1 d . U . . .
N10 N 0.2962(4) 0.2061(6) 0.4186(2) 0.0478(18) Uani 1 1 d . U . . .
N11 N 0.2789(4) 0.6938(6) 0.2979(2) 0.0467(18) Uani 1 1 d . U . . .
N12 N 0.1995(4) 0.6570(6) 0.2118(2) 0.0454(18) Uani 1 1 d . U . . .
C1 C -0.2153(5) 0.6061(8) 0.3604(3) 0.051(2) Uani 1 1 d . U . . .
C2 C -0.2470(5) 0.4850(7) 0.3622(3) 0.051(2) Uani 1 1 d . U . . .
H2 H -0.2813 0.4555 0.3393 0.061 Uiso 1 1 calc R . . . .
C3 C -0.2289(5) 0.4082(7) 0.3969(3) 0.044(2) Uani 1 1 d . U . . .
C4 C -0.1783(5) 0.4514(7) 0.4299(3) 0.044(2) Uani 1 1 d . U . . .
H4 H -0.1658 0.3985 0.4537 0.053 Uiso 1 1 calc R . . . .
C5 C -0.1456(5) 0.5683(7) 0.4293(3) 0.045(2) Uani 1 1 d . U . . .
C6 C -0.1664(5) 0.6463(8) 0.3939(3) 0.049(2) Uani 1 1 d . U . . .
H6 H -0.1458 0.7288 0.3934 0.058 Uiso 1 1 calc R . . . .
C7 C -0.2363(5) 0.6904(8) 0.3241(3) 0.053(2) Uani 1 1 d . U . . .
H7 H -0.2171 0.7736 0.3254 0.064 Uiso 1 1 calc R . . . .
C8 C -0.2662(5) 0.2840(8) 0.3987(3) 0.050(2) Uani 1 1 d . U . . .
H8 H -0.3030 0.2600 0.3761 0.060 Uiso 1 1 calc R . . . .
C9 C -0.0942(5) 0.6137(8) 0.4651(3) 0.048(2) Uani 1 1 d . U . . .
H9 H -0.0720 0.5533 0.4844 0.057 Uiso 1 1 calc R . . . .
C10 C -0.0451(5) -0.0191(7) 0.3671(3) 0.0413(19) Uani 1 1 d . U . . .
C11 C -0.0655(5) -0.0288(7) 0.3238(3) 0.043(2) Uani 1 1 d . U . . .
H11 H -0.1211 -0.0341 0.3154 0.052 Uiso 1 1 calc R . . . .
C12 C -0.0098(5) -0.0314(7) 0.2920(3) 0.045(2) Uani 1 1 d . U . . .
C13 C 0.0735(5) -0.0293(7) 0.3054(3) 0.044(2) Uani 1 1 d . U . . .
H13 H 0.1139 -0.0343 0.2846 0.053 Uiso 1 1 calc R . . . .
C14 C 0.0958(5) -0.0198(7) 0.3488(3) 0.0419(19) Uani 1 1 d . U . . .
C15 C 0.0374(5) -0.0133(7) 0.3793(3) 0.043(2) Uani 1 1 d . U . . .
H15 H 0.0531 -0.0048 0.4089 0.052 Uiso 1 1 calc R . . . .
C16 C -0.1045(5) -0.0144(7) 0.4009(3) 0.049(2) Uani 1 1 d . U . . .
H16 H -0.0853 -0.0058 0.4299 0.059 Uiso 1 1 calc R . . . .
C17 C -0.0340(5) -0.0356(7) 0.2464(3) 0.043(2) Uani 1 1 d . U . . .
H17 H -0.0903 -0.0390 0.2394 0.052 Uiso 1 1 calc R . . . .
C18 C 0.1824(5) -0.0149(7) 0.3622(3) 0.043(2) Uani 1 1 d . U . . .
H18 H 0.2222 -0.0054 0.3412 0.051 Uiso 1 1 calc R . . . .
C19 C 0.2300(5) 0.4041(8) 0.4126(3) 0.048(2) Uani 1 1 d . U . . .
C20 C 0.2610(5) 0.4345(7) 0.3726(3) 0.044(2) Uani 1 1 d . U . . .
H20 H 0.2909 0.3749 0.3572 0.053 Uiso 1 1 calc R . . . .
C21 C 0.2476(5) 0.5524(7) 0.3557(3) 0.044(2) Uani 1 1 d . U . . .
C22 C 0.2020(5) 0.6371(8) 0.3773(3) 0.046(2) Uani 1 1 d . U . . .
H22 H 0.1916 0.7163 0.3646 0.055 Uiso 1 1 calc R . . . .
C23 C 0.1708(5) 0.6104(8) 0.4167(3) 0.048(2) Uani 1 1 d . U . . .
C24 C 0.1847(5) 0.4912(7) 0.4342(3) 0.047(2) Uani 1 1 d . U . . .
H24 H 0.1628 0.4701 0.4611 0.056 Uiso 1 1 calc R . . . .
C25 C 0.2464(5) 0.2827(8) 0.4330(3) 0.049(2) Uani 1 1 d . U . . .
H25 H 0.2182 0.2611 0.4580 0.059 Uiso 1 1 calc R . . . .
C26 C 0.2831(5) 0.5838(8) 0.3147(3) 0.046(2) Uani 1 1 d . U . . .
H26 H 0.3105 0.5205 0.2997 0.055 Uiso 1 1 calc R . . . .
C27 C 0.1258(5) 0.7040(8) 0.4408(3) 0.049(2) Uani 1 1 d . U . . .
H27 H 0.1167 0.7829 0.4277 0.059 Uiso 1 1 calc R . . . .
C28 C 0.0600(5) 0.5961(7) 0.2025(2) 0.043(2) Uani 1 1 d . U . . .
C29 C 0.0764(5) 0.4783(7) 0.1867(2) 0.044(2) Uani 1 1 d . U . . .
H29 H 0.1309 0.4537 0.1833 0.053 Uiso 1 1 calc R . . . .
C30 C 0.0141(5) 0.3953(7) 0.1758(2) 0.0400(19) Uani 1 1 d . U . . .
C31 C -0.0652(5) 0.4362(7) 0.1789(2) 0.047(2) Uani 1 1 d . U . . .
H31 H -0.1080 0.3820 0.1701 0.056 Uiso 1 1 calc R . . . .
C32 C -0.0836(5) 0.5531(7) 0.1945(2) 0.044(2) Uani 1 1 d . U . . .
C33 C -0.0197(5) 0.6354(8) 0.2056(2) 0.047(2) Uani 1 1 d . U . . .
H33 H -0.0310 0.7174 0.2150 0.056 Uiso 1 1 calc R . . . .
C34 C 0.1268(5) 0.6855(8) 0.2142(3) 0.051(2) Uani 1 1 d . U . . .
H34 H 0.1133 0.7666 0.2237 0.061 Uiso 1 1 calc R . . . .
C35 C 0.0341(5) 0.2697(7) 0.1616(2) 0.044(2) Uani 1 1 d . U . . .
H35 H 0.0879 0.2517 0.1539 0.053 Uiso 1 1 calc R . . . .
C36 C -0.1678(5) 0.5899(8) 0.1986(3) 0.049(2) Uani 1 1 d . U . . .
H36 H -0.2083 0.5306 0.1909 0.058 Uiso 1 1 calc R . . . .
C37 C -0.2968(5) 0.7544(8) 0.2595(3) 0.051(2) Uani 1 1 d . U . . .
H37A H -0.2656 0.8301 0.2673 0.061 Uiso 1 1 calc R . . . .
H37B H -0.3549 0.7755 0.2602 0.061 Uiso 1 1 calc R . . . .
C38 C -0.2776(5) 0.7169(8) 0.2149(3) 0.053(2) Uani 1 1 d . U . . .
H38A H -0.3077 0.6401 0.2070 0.063 Uiso 1 1 calc R . . . .
H38B H -0.2948 0.7833 0.1945 0.063 Uiso 1 1 calc R . . . .
C39 C -0.2926(5) 0.0872(7) 0.4268(3) 0.052(2) Uani 1 1 d . U . . .
H39A H -0.3234 0.0803 0.3990 0.063 Uiso 1 1 calc R . . . .
H39B H -0.3311 0.0804 0.4504 0.063 Uiso 1 1 calc R . . . .
C40 C -0.2299(5) -0.0181(7) 0.4307(3) 0.050(2) Uani 1 1 d . U . . .
H40A H -0.1948 -0.0049 0.4568 0.060 Uiso 1 1 calc R . . . .
H40B H -0.2579 -0.0988 0.4338 0.060 Uiso 1 1 calc R . . . .
C41 C -0.0248(5) 0.7520(8) 0.5106(3) 0.052(2) Uani 1 1 d . U . . .
H41A H -0.0207 0.6764 0.5287 0.063 Uiso 1 1 calc R . . . .
H41B H -0.0490 0.8191 0.5277 0.063 Uiso 1 1 calc R . . . .
C42 C 0.0577(5) 0.7905(8) 0.4976(3) 0.054(2) Uani 1 1 d . U . . .
H42A H 0.0532 0.8614 0.4773 0.064 Uiso 1 1 calc R . . . .
H42B H 0.0899 0.8180 0.5233 0.064 Uiso 1 1 calc R . . . .
C43 C -0.0226(5) -0.0403(7) 0.1724(2) 0.049(2) Uani 1 1 d . U . . .
H43A H -0.0822 -0.0350 0.1736 0.059 Uiso 1 1 calc R . . . .
H43B H -0.0092 -0.1216 0.1594 0.059 Uiso 1 1 calc R . . . .
C44 C 0.0071(5) 0.0636(7) 0.1435(2) 0.049(2) Uani 1 1 d . U . . .
H44A H 0.0668 0.0612 0.1430 0.058 Uiso 1 1 calc R . . . .
H44B H -0.0146 0.0510 0.1137 0.058 Uiso 1 1 calc R . . . .
C45 C 0.2903(5) -0.0194(8) 0.4127(3) 0.052(2) Uani 1 1 d . U . . .
H45A H 0.3209 -0.0110 0.3861 0.062 Uiso 1 1 calc R . . . .
H45B H 0.3072 -0.0979 0.4271 0.062 Uiso 1 1 calc R . . . .
C46 C 0.3092(5) 0.0902(7) 0.4424(3) 0.052(2) Uani 1 1 d . U . . .
H46A H 0.2738 0.0877 0.4674 0.063 Uiso 1 1 calc R . . . .
H46B H 0.3660 0.0853 0.4533 0.063 Uiso 1 1 calc R . . . .
C47 C 0.3183(5) 0.7113(8) 0.2580(2) 0.048(2) Uani 1 1 d . U . . .
H47A H 0.3433 0.6320 0.2492 0.058 Uiso 1 1 calc R . . . .
H47B H 0.3619 0.7738 0.2620 0.058 Uiso 1 1 calc R . . . .
C48 C 0.2594(5) 0.7543(7) 0.2233(3) 0.050(2) Uani 1 1 d . U . . .
H48A H 0.2310 0.8295 0.2332 0.060 Uiso 1 1 calc R . . . .
H48B H 0.2892 0.7771 0.1974 0.060 Uiso 1 1 calc R . . . .
C49 C 0.0058(12) 0.4596(8) 0.3517(3) 0.170(7) Uani 1 1 d D U . . .
H49B H 0.0551 0.4480 0.3703 0.204 Uiso 0.5 1 calc R . P A 1
H49A H -0.0424 0.4471 0.3691 0.204 Uiso 0.5 1 calc R . P A 1
H49D H -0.0392 0.4981 0.3670 0.204 Uiso 0.5 1 calc R . P B 2
H49C H 0.0574 0.4956 0.3630 0.204 Uiso 0.5 1 calc R . P B 2
Cl1 Cl 0.0045(4) 0.6177(7) 0.3250(2) 0.133(3) Uani 0.5 1 d D U P C 1
Cl2 Cl 0.0050(5) 0.3550(12) 0.3053(3) 0.176(4) Uani 0.5 1 d . U P C 1
Cl3 Cl -0.0053(10) 0.4849(11) 0.2983(3) 0.240(7) Uani 0.5 1 d D U P C 2
Cl4 Cl 0.0055(7) 0.2914(6) 0.3590(3) 0.174(4) Uani 0.5 1 d D U P C 2
C50 C 0.4686(7) 0.2866(12) 0.4845(3) 0.089(3) Uani 1 1 d . U . . .
C51 C 0.4890(8) 0.1849(13) 0.5139(4) 0.108(4) Uani 1 1 d . U . . .
H51 H 0.5285 0.1255 0.5063 0.130 Uiso 1 1 calc R . . . .
C52 C 0.4527(10) 0.1741(16) 0.5516(4) 0.130(5) Uani 1 1 d . U . . .
H52 H 0.4645 0.1071 0.5707 0.156 Uiso 1 1 calc R . . . .
C53 C 0.3987(10) 0.2633(17) 0.5609(5) 0.134(5) Uani 1 1 d . U . . .
H53 H 0.3735 0.2529 0.5877 0.161 Uiso 1 1 calc R . . . .
C54 C 0.3745(8) 0.3655(15) 0.5381(4) 0.118(4) Uani 1 1 d . U . . .
H54 H 0.3360 0.4242 0.5474 0.141 Uiso 1 1 calc R . . . .
C55 C 0.4157(9) 0.3729(15) 0.4977(5) 0.117(4) Uani 1 1 d . U . . .
C56 C 0.5094(7) 0.2902(10) 0.4428(3) 0.088(3) Uani 1 1 d . U . . .
H56A H 0.4714 0.3197 0.4201 0.132 Uiso 1 1 calc GR . . . .
H56B H 0.5282 0.2065 0.4356 0.132 Uiso 1 1 calc GR . . . .
H56C H 0.5557 0.3469 0.4451 0.132 Uiso 1 1 calc GR . . . .
C57 C 0.3992(7) 0.4758(13) 0.4698(4) 0.132(5) Uani 1 1 d . U . . .
H57A H 0.3578 0.5288 0.4822 0.199 Uiso 1 1 calc GR . . . .
H57B H 0.3797 0.4452 0.4416 0.199 Uiso 1 1 calc GR . . . .
H57C H 0.4487 0.5242 0.4665 0.199 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
N1 C7 1.261(9) . ?
N1 C37 1.463(10) . ?
N2 C36 1.261(9) . ?
N2 C38 1.464(10) . ?
N3 C8 1.279(9) . ?
N3 C39 1.458(9) . ?
N4 C16 1.285(10) . ?
N4 C40 1.441(9) . ?
N5 C9 1.268(9) . ?
N5 C41 1.457(10) . ?
N6 C27 1.240(9) . ?
N6 C42 1.467(10) . ?
N7 C17 1.240(9) . ?
N7 C43 1.453(9) . ?
N8 C35 1.272(9) . ?
N8 C44 1.453(9) . ?
N9 C18 1.271(9) . ?
N9 C45 1.469(10) . ?
N10 C25 1.259(9) . ?
N10 C46 1.461(9) . ?
N11 C26 1.293(9) . ?
N11 C47 1.434(9) . ?
N12 C34 1.247(9) . ?
N12 C48 1.475(9) . ?
C1 C2 1.405(11) . ?
C1 C6 1.364(10) . ?
C1 C7 1.478(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(10) . ?
C3 C4 1.379(10) . ?
C3 C8 1.473(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(10) . ?
C5 C6 1.416(10) . ?
C5 C9 1.460(11) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.379(10) . ?
C10 C15 1.406(10) . ?
C10 C16 1.466(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(10) . ?
C12 C13 1.427(11) . ?
C12 C17 1.462(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(10) . ?
C14 C15 1.381(10) . ?
C14 C18 1.478(11) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.401(10) . ?
C19 C24 1.389(11) . ?
C19 C25 1.472(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(10) . ?
C21 C22 1.374(10) . ?
C21 C26 1.462(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(10) . ?
C23 C24 1.407(10) . ?
C23 C27 1.471(11) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.388(10) . ?
C28 C33 1.393(11) . ?
C28 C34 1.500(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(10) . ?
C30 C31 1.391(10) . ?
C30 C35 1.462(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(10) . ?
C32 C33 1.413(11) . ?
C32 C36 1.460(11) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.487(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.538(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.498(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.524(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.521(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.501(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49D 0.9900 . ?
C49 H49C 0.9900 . ?
C49 Cl1 1.890(8) . ?
C49 Cl2 1.828(14) . ?
C49 Cl3 1.684(7) . ?
C49 Cl4 1.822(8) . ?
C50 C51 1.456(16) . ?
C50 C55 1.350(18) . ?
C50 C56 1.485(13) . ?
C51 H51 0.9500 . ?
C51 C52 1.339(15) . ?
C52 H52 0.9500 . ?
C52 C53 1.35(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.359(19) . ?
C54 H54 0.9500 . ?
C54 C55 1.452(18) . ?
C55 C57 1.426(17) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 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
C7 N1 C37 116.2(7) . . ?
C36 N2 C38 118.4(7) . . ?
C8 N3 C39 117.0(7) . . ?
C16 N4 C40 115.4(7) . . ?
C9 N5 C41 116.9(7) . . ?
C27 N6 C42 117.9(7) . . ?
C17 N7 C43 118.2(7) . . ?
C35 N8 C44 116.9(7) . . ?
C18 N9 C45 116.8(7) . . ?
C25 N10 C46 117.6(7) . . ?
C26 N11 C47 116.7(7) . . ?
C34 N12 C48 117.0(7) . . ?
C2 C1 C7 121.3(8) . . ?
C6 C1 C2 118.4(8) . . ?
C6 C1 C7 120.3(8) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(8) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C8 119.4(7) . . ?
C4 C3 C2 119.1(7) . . ?
C4 C3 C8 121.5(8) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.0(8) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 117.9(7) . . ?
C4 C5 C9 121.1(8) . . ?
C6 C5 C9 120.9(7) . . ?
C1 C6 C5 121.7(8) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
N1 C7 C1 123.4(8) . . ?
N1 C7 H7 118.3 . . ?
C1 C7 H7 118.3 . . ?
N3 C8 C3 123.0(7) . . ?
N3 C8 H8 118.5 . . ?
C3 C8 H8 118.5 . . ?
N5 C9 C5 125.8(8) . . ?
N5 C9 H9 117.1 . . ?
C5 C9 H9 117.1 . . ?
C11 C10 C15 117.9(8) . . ?
C11 C10 C16 123.7(8) . . ?
C15 C10 C16 118.4(7) . . ?
C10 C11 H11 118.2 . . ?
C12 C11 C10 123.7(8) . . ?
C12 C11 H11 118.2 . . ?
C11 C12 C13 117.3(8) . . ?
C11 C12 C17 121.9(8) . . ?
C13 C12 C17 120.8(8) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(8) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C18 119.7(8) . . ?
C15 C14 C13 120.1(8) . . ?
C15 C14 C18 120.2(8) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.7(8) . . ?
C14 C15 H15 119.6 . . ?
N4 C16 C10 123.4(8) . . ?
N4 C16 H16 118.3 . . ?
C10 C16 H16 118.3 . . ?
N7 C17 C12 125.8(8) . . ?
N7 C17 H17 117.1 . . ?
C12 C17 H17 117.1 . . ?
N9 C18 C14 119.8(8) . . ?
N9 C18 H18 120.1 . . ?
C14 C18 H18 120.1 . . ?
C20 C19 C25 121.4(8) . . ?
C24 C19 C20 119.6(8) . . ?
C24 C19 C25 118.9(8) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(8) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C26 118.5(8) . . ?
C22 C21 C20 120.2(8) . . ?
C22 C21 C26 121.2(8) . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.9(8) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 118.1(8) . . ?
C22 C23 C27 121.5(8) . . ?
C24 C23 C27 120.3(8) . . ?
C19 C24 C23 120.7(8) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
N10 C25 C19 122.6(8) . . ?
N10 C25 H25 118.7 . . ?
C19 C25 H25 118.7 . . ?
N11 C26 C21 123.0(8) . . ?
N11 C26 H26 118.5 . . ?
C21 C26 H26 118.5 . . ?
N6 C27 C23 124.2(8) . . ?
N6 C27 H27 117.9 . . ?
C23 C27 H27 117.9 . . ?
C29 C28 C33 119.9(8) . . ?
C29 C28 C34 121.2(8) . . ?
C33 C28 C34 118.8(7) . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.1(8) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C35 119.3(7) . . ?
C31 C30 C29 118.2(7) . . ?
C31 C30 C35 122.6(7) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 C30 122.2(8) . . ?
C32 C31 H31 118.9 . . ?
C31 C32 C33 118.7(8) . . ?
C31 C32 C36 120.1(8) . . ?
C33 C32 C36 121.2(7) . . ?
C28 C33 C32 119.8(7) . . ?
C28 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
N12 C34 C28 122.2(8) . . ?
N12 C34 H34 118.9 . . ?
C28 C34 H34 118.9 . . ?
N8 C35 C30 121.4(8) . . ?
N8 C35 H35 119.3 . . ?
C30 C35 H35 119.3 . . ?
N2 C36 C32 124.9(8) . . ?
N2 C36 H36 117.6 . . ?
C32 C36 H36 117.6 . . ?
N1 C37 H37A 108.9 . . ?
N1 C37 H37B 108.9 . . ?
N1 C37 C38 113.2(7) . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
N2 C38 C37 110.5(7) . . ?
N2 C38 H38A 109.6 . . ?
N2 C38 H38B 109.6 . . ?
C37 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
N3 C39 H39A 109.8 . . ?
N3 C39 H39B 109.8 . . ?
N3 C39 C40 109.3(7) . . ?
H39A C39 H39B 108.3 . . ?
C40 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
N4 C40 C39 110.6(7) . . ?
N4 C40 H40A 109.5 . . ?
N4 C40 H40B 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
N5 C41 H41A 109.6 . . ?
N5 C41 H41B 109.6 . . ?
N5 C41 C42 110.4(7) . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 H41A 109.6 . . ?
C42 C41 H41B 109.6 . . ?
N6 C42 C41 110.5(7) . . ?
N6 C42 H42A 109.5 . . ?
N6 C42 H42B 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
N7 C43 H43A 108.9 . . ?
N7 C43 H43B 108.9 . . ?
N7 C43 C44 113.2(7) . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
N8 C44 C43 110.4(7) . . ?
N8 C44 H44A 109.6 . . ?
N8 C44 H44B 109.6 . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
N9 C45 H45A 109.7 . . ?
N9 C45 H45B 109.7 . . ?
N9 C45 C46 109.9(7) . . ?
H45A C45 H45B 108.2 . . ?
C46 C45 H45A 109.7 . . ?
C46 C45 H45B 109.7 . . ?
N10 C46 C45 109.3(6) . . ?
N10 C46 H46A 109.8 . . ?
N10 C46 H46B 109.8 . . ?
C45 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
H46A C46 H46B 108.3 . . ?
N11 C47 H47A 109.5 . . ?
N11 C47 H47B 109.5 . . ?
N11 C47 C48 110.9(7) . . ?
H47A C47 H47B 108.1 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
N12 C48 C47 111.7(6) . . ?
N12 C48 H48A 109.3 . . ?
N12 C48 H48B 109.3 . . ?
C47 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
H48A C48 H48B 107.9 . . ?
H49B C49 H49A 109.2 . . ?
H49D C49 H49C 108.6 . . ?
Cl1 C49 H49B 111.4 . . ?
Cl1 C49 H49A 111.4 . . ?
Cl2 C49 H49B 111.4 . . ?
Cl2 C49 H49A 111.4 . . ?
Cl2 C49 Cl1 101.9(7) . . ?
Cl3 C49 H49D 110.4 . . ?
Cl3 C49 H49C 110.4 . . ?
Cl3 C49 Cl4 106.4(7) . . ?
Cl4 C49 H49D 110.4 . . ?
Cl4 C49 H49C 110.4 . . ?
C51 C50 C56 117.7(13) . . ?
C55 C50 C51 117.6(13) . . ?
C55 C50 C56 124.7(14) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.8(15) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 121.7 . . ?
C51 C52 C53 116.6(18) . . ?
C53 C52 H52 121.7 . . ?
C52 C53 H53 114.9 . . ?
C52 C53 C54 130.3(19) . . ?
C54 C53 H53 114.9 . . ?
C53 C54 H54 124.6 . . ?
C53 C54 C55 110.8(17) . . ?
C55 C54 H54 124.6 . . ?
C50 C55 C54 123.8(16) . . ?
C50 C55 C57 117.4(15) . . ?
C57 C55 C54 118.9(17) . . ?
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 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C37 C38 N2 -63.3(9) . . . . ?
N3 C39 C40 N4 -68.3(8) . . . . ?
N5 C41 C42 N6 -66.6(9) . . . . ?
N7 C43 C44 N8 -64.5(9) . . . . ?
N9 C45 C46 N10 -68.3(9) . . . . ?
N11 C47 C48 N12 -66.9(9) . . . . ?
C1 C2 C3 C4 -0.7(12) . . . . ?
C1 C2 C3 C8 177.1(8) . . . . ?
C2 C1 C6 C5 1.7(13) . . . . ?
C2 C1 C7 N1 -5.1(14) . . . . ?
C2 C3 C4 C5 0.1(12) . . . . ?
C2 C3 C8 N3 178.7(8) . . . . ?
C3 C4 C5 C6 1.3(12) . . . . ?
C3 C4 C5 C9 178.1(8) . . . . ?
C4 C3 C8 N3 -3.5(13) . . . . ?
C4 C5 C6 C1 -2.2(12) . . . . ?
C4 C5 C9 N5 -162.5(8) . . . . ?
C6 C1 C2 C3 -0.2(13) . . . . ?
C6 C1 C7 N1 177.1(8) . . . . ?
C6 C5 C9 N5 14.2(13) . . . . ?
C7 N1 C37 C38 129.0(8) . . . . ?
C7 C1 C2 C3 -178.0(8) . . . . ?
C7 C1 C6 C5 179.5(7) . . . . ?
C8 N3 C39 C40 126.2(8) . . . . ?
C8 C3 C4 C5 -177.7(8) . . . . ?
C9 N5 C41 C42 108.3(8) . . . . ?
C9 C5 C6 C1 -179.0(8) . . . . ?
C10 C11 C12 C13 2.8(11) . . . . ?
C10 C11 C12 C17 -176.9(7) . . . . ?
C11 C10 C15 C14 -1.3(11) . . . . ?
C11 C10 C16 N4 1.4(12) . . . . ?
C11 C12 C13 C14 -2.5(11) . . . . ?
C11 C12 C17 N7 178.2(7) . . . . ?
C12 C13 C14 C15 0.4(11) . . . . ?
C12 C13 C14 C18 -178.6(7) . . . . ?
C13 C12 C17 N7 -1.5(12) . . . . ?
C13 C14 C15 C10 1.5(11) . . . . ?
C13 C14 C18 N9 -170.4(7) . . . . ?
C15 C10 C11 C12 -1.0(12) . . . . ?
C15 C10 C16 N4 -178.6(7) . . . . ?
C15 C14 C18 N9 10.5(11) . . . . ?
C16 N4 C40 C39 124.7(7) . . . . ?
C16 C10 C11 C12 179.0(7) . . . . ?
C16 C10 C15 C14 178.7(7) . . . . ?
C17 N7 C43 C44 127.0(8) . . . . ?
C17 C12 C13 C14 177.2(7) . . . . ?
C18 N9 C45 C46 120.1(8) . . . . ?
C18 C14 C15 C10 -179.4(7) . . . . ?
C19 C20 C21 C22 -2.3(11) . . . . ?
C19 C20 C21 C26 177.7(7) . . . . ?
C20 C19 C24 C23 -1.2(12) . . . . ?
C20 C19 C25 N10 8.8(12) . . . . ?
C20 C21 C22 C23 2.5(12) . . . . ?
C20 C21 C26 N11 -174.9(7) . . . . ?
C21 C22 C23 C24 -2.0(12) . . . . ?
C21 C22 C23 C27 176.6(8) . . . . ?
C22 C21 C26 N11 5.0(12) . . . . ?
C22 C23 C24 C19 1.3(12) . . . . ?
C22 C23 C27 N6 -177.4(8) . . . . ?
C24 C19 C20 C21 1.6(11) . . . . ?
C24 C19 C25 N10 -169.4(8) . . . . ?
C24 C23 C27 N6 1.2(13) . . . . ?
C25 N10 C46 C45 122.1(8) . . . . ?
C25 C19 C20 C21 -176.6(7) . . . . ?
C25 C19 C24 C23 177.1(7) . . . . ?
C26 N11 C47 C48 121.5(8) . . . . ?
C26 C21 C22 C23 -177.4(7) . . . . ?
C27 N6 C42 C41 125.8(8) . . . . ?
C27 C23 C24 C19 -177.2(8) . . . . ?
C28 C29 C30 C31 3.4(11) . . . . ?
C28 C29 C30 C35 -176.5(7) . . . . ?
C29 C28 C33 C32 3.1(11) . . . . ?
C29 C28 C34 N12 -2.7(12) . . . . ?
C29 C30 C31 C32 -3.2(11) . . . . ?
C29 C30 C35 N8 166.2(7) . . . . ?
C30 C31 C32 C33 3.0(12) . . . . ?
C30 C31 C32 C36 -177.8(7) . . . . ?
C31 C30 C35 N8 -13.7(12) . . . . ?
C31 C32 C33 C28 -2.9(11) . . . . ?
C31 C32 C36 N2 -178.8(8) . . . . ?
C33 C28 C29 C30 -3.4(11) . . . . ?
C33 C28 C34 N12 -179.2(8) . . . . ?
C33 C32 C36 N2 0.4(12) . . . . ?
C34 N12 C48 C47 124.5(8) . . . . ?
C34 C28 C29 C30 -179.8(7) . . . . ?
C34 C28 C33 C32 179.6(7) . . . . ?
C35 N8 C44 C43 133.6(7) . . . . ?
C35 C30 C31 C32 176.6(7) . . . . ?
C36 N2 C38 C37 123.4(8) . . . . ?
C36 C32 C33 C28 177.9(7) . . . . ?
C37 N1 C7 C1 177.2(7) . . . . ?
C38 N2 C36 C32 -178.9(7) . . . . ?
C39 N3 C8 C3 -179.9(7) . . . . ?
C40 N4 C16 C10 178.6(7) . . . . ?
C41 N5 C9 C5 179.2(8) . . . . ?
C42 N6 C27 C23 177.8(7) . . . . ?
C43 N7 C17 C12 179.8(7) . . . . ?
C44 N8 C35 C30 178.2(6) . . . . ?
C45 N9 C18 C14 179.3(6) . . . . ?
C46 N10 C25 C19 178.1(7) . . . . ?
C47 N11 C26 C21 178.5(7) . . . . ?
C48 N12 C34 C28 178.7(7) . . . . ?
C50 C51 C52 C53 -1.6(17) . . . . ?
C51 C50 C55 C54 -4.1(17) . . . . ?
C51 C50 C55 C57 176.7(9) . . . . ?
C51 C52 C53 C54 -1(2) . . . . ?
C52 C53 C54 C55 0(2) . . . . ?
C53 C54 C55 C50 2.0(16) . . . . ?
C53 C54 C55 C57 -178.7(10) . . . . ?
C55 C50 C51 C52 3.9(15) . . . . ?
C56 C50 C51 C52 -178.2(10) . . . . ?
C56 C50 C55 C54 178.1(9) . . . . ?
C56 C50 C55 C57 -1.1(17) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_CC1_CHCl3_2_o_xylene
_database_code_depnum_ccdc_archive 'CCDC 1575911'
_audit_update_record             
;
2017-09-21 deposited with the CCDC.
2018-03-13 downloaded from the CCDC.
;
_audit_creation_date             2016-03-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C48 H48 N12, 2(C8 H10), C1 H1 Cl3'
_chemical_formula_sum            'C65 H69 Cl3 N12'
_chemical_formula_weight         1124.67
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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'
N N 0.0080 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1700 0.1890 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.654(3)
_cell_length_b                   23.151(6)
_cell_length_c                   25.363(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6256(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2468
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.83
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.4248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1464 before and 0.0838 after correction.
The Ratio of minimum to maximum transmission is 0.5704.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1306
_diffrn_reflns_av_unetI/netI     0.1242
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22631
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        22.792
_diffrn_reflns_theta_max         22.792
_diffrn_reflns_theta_min         1.298
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'three-circle diffractometer'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Bruker APEX-II CCD diffractometer'
_diffrn_measurement_method       '/w scans with narrow frames'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    ?
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_source                   'Advanced Light Source station 11.3.1'
_diffrn_source_type              'Bend magnet, Station 11.3.1, ALS, LBNL'
_diffrn_source_target            synchrotron
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                4507
_reflns_number_total             6517
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 1441 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.30(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         6517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0654
_refine_ls_restrained_S_all      1.005
_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)+(0.0738P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1596
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(Cl1B)=Sof(Cl2B)=Sof(Cl3B)=Sof(C49B)=Sof(H49B)=1-FVAR(1)
 Sof(Cl1A)=Sof(Cl2A)=Sof(Cl3A)=Sof(C49A)=Sof(H49A)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C49A(H49A), C49B(H49B)
3.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C29(H29), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36),
 C51(H51), C52(H52), C53(H53), C54(H54), C59(H59), C60(H60), C61(H61), C62(H62)
3.d Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C64(H64A,H64B,H64C), C65(H65A,H65B,
 H65C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.4012(8) 0.2744(3) 0.5649(3) 0.044(2) Uani 1 1 d . . . . .
N2 N 0.3766(7) 0.2552(3) 0.4487(3) 0.042(2) Uani 1 1 d . . . . .
N3 N -0.1016(8) 0.3605(4) 0.6836(3) 0.046(2) Uani 1 1 d . . . . .
N4 N -0.3228(7) 0.3998(3) 0.6225(3) 0.043(2) Uani 1 1 d . . . . .
N5 N 0.3945(7) 0.5145(3) 0.6878(3) 0.044(2) Uani 1 1 d . . . . .
N6 N 0.4267(8) 0.6176(3) 0.6215(3) 0.043(2) Uani 1 1 d . . . . .
N7 N 0.4349(8) 0.4967(3) 0.3260(3) 0.045(2) Uani 1 1 d . . . . .
N8 N 0.3981(7) 0.6121(3) 0.3712(4) 0.042(2) Uani 1 1 d . . . . .
N9 N -0.0791(8) 0.3507(3) 0.3049(3) 0.041(2) Uani 1 1 d . . . . .
N10 N -0.3016(7) 0.3759(3) 0.3688(3) 0.040(2) Uani 1 1 d . . . . .
N11 N -0.3067(7) 0.6257(3) 0.4819(3) 0.042(2) Uani 1 1 d . . . . .
N12 N -0.0876(7) 0.6936(3) 0.5059(3) 0.041(2) Uani 1 1 d . . . . .
C1 C 0.2572(8) 0.3358(4) 0.6122(4) 0.036(2) Uani 1 1 d . . . . .
C2 C 0.1390(9) 0.3424(4) 0.6318(4) 0.041(3) Uani 1 1 d . . . . .
H2 H 0.0813 0.3113 0.6289 0.050 Uiso 1 1 calc R . . . .
C3 C 0.1002(9) 0.3940(4) 0.6561(4) 0.041(2) Uani 1 1 d . . . . .
C4 C 0.1874(8) 0.4376(4) 0.6620(4) 0.041(2) Uani 1 1 d . . . . .
H4 H 0.1637 0.4728 0.6786 0.049 Uiso 1 1 calc R . . . .
C5 C 0.3103(9) 0.4307(4) 0.6437(4) 0.045(3) Uani 1 1 d . . . . .
C6 C 0.3446(9) 0.3803(4) 0.6182(4) 0.043(3) Uani 1 1 d . . . . .
H6 H 0.4272 0.3760 0.6047 0.052 Uiso 1 1 calc R . . . .
C7 C 0.2947(10) 0.2818(4) 0.5841(3) 0.041(3) Uani 1 1 d . . . . .
H7 H 0.2345 0.2517 0.5806 0.049 Uiso 1 1 calc R . . . .
C8 C -0.0262(9) 0.4016(4) 0.6757(4) 0.042(3) Uani 1 1 d . . . . .
H8 H -0.0540 0.4397 0.6830 0.050 Uiso 1 1 calc R . . . .
C9 C 0.4083(9) 0.4757(4) 0.6530(4) 0.041(2) Uani 1 1 d . . . . .
H9 H 0.4827 0.4753 0.6324 0.049 Uiso 1 1 calc R . . . .
C10 C 0.3228(8) 0.3351(4) 0.3926(4) 0.038(2) Uani 1 1 d . . . . .
C11 C 0.3607(9) 0.3886(4) 0.3722(4) 0.041(3) Uani 1 1 d . . . . .
H11 H 0.4408 0.4036 0.3813 0.049 Uiso 1 1 calc R . . . .
C12 C 0.2830(9) 0.4197(4) 0.3392(4) 0.040(2) Uani 1 1 d . . . . .
C13 C 0.1674(9) 0.3993(4) 0.3251(4) 0.044(3) Uani 1 1 d . . . . .
H13 H 0.1154 0.4210 0.3021 0.053 Uiso 1 1 calc R . . . .
C14 C 0.1253(9) 0.3451(4) 0.3454(4) 0.038(2) Uani 1 1 d . . . . .
C15 C 0.2057(9) 0.3145(4) 0.3783(4) 0.040(2) Uani 1 1 d . . . . .
H15 H 0.1791 0.2782 0.3916 0.048 Uiso 1 1 calc R . . . .
C16 C 0.4061(10) 0.3038(4) 0.4271(4) 0.044(3) Uani 1 1 d . . . . .
H16 H 0.4864 0.3198 0.4343 0.053 Uiso 1 1 calc R . . . .
C17 C 0.3264(9) 0.4761(4) 0.3158(4) 0.043(3) Uani 1 1 d . . . . .
H17 H 0.2718 0.4968 0.2931 0.051 Uiso 1 1 calc R . . . .
C18 C 0.0007(9) 0.3230(4) 0.3315(4) 0.038(3) Uani 1 1 d . . . . .
H18 H -0.0214 0.2854 0.3433 0.046 Uiso 1 1 calc R . . . .
C19 C -0.3054(9) 0.4241(4) 0.5321(4) 0.043(2) Uani 1 1 d . . . . .
C20 C -0.3063(8) 0.4074(4) 0.4805(4) 0.043(3) Uani 1 1 d . . . . .
H20 H -0.3129 0.3674 0.4725 0.052 Uiso 1 1 calc R . . . .
C21 C -0.2980(8) 0.4463(4) 0.4395(4) 0.039(2) Uani 1 1 d . . . . .
C22 C -0.2953(8) 0.5055(4) 0.4510(4) 0.042(2) Uani 1 1 d . . . . .
H22 H -0.2907 0.5329 0.4232 0.050 Uiso 1 1 calc R . . . .
C23 C -0.2993(9) 0.5239(4) 0.5020(4) 0.041(2) Uani 1 1 d . . . . .
C24 C -0.3022(8) 0.4847(4) 0.5428(4) 0.043(3) Uani 1 1 d . . . . .
H24 H -0.3021 0.4980 0.5783 0.052 Uiso 1 1 calc R . . . .
C25 C -0.3094(9) 0.3831(4) 0.5756(4) 0.046(3) Uani 1 1 d . . . . .
H25 H -0.3016 0.3430 0.5684 0.056 Uiso 1 1 calc R . . . .
C26 C -0.2966(8) 0.4294(4) 0.3839(4) 0.042(2) Uani 1 1 d . . . . .
H26 H -0.2917 0.4588 0.3579 0.051 Uiso 1 1 calc R . . . .
C27 C -0.3019(9) 0.5872(4) 0.5161(4) 0.043(3) Uani 1 1 d . . . . .
H27 H -0.2999 0.5980 0.5523 0.052 Uiso 1 1 calc R . . . .
C28 C 0.2749(9) 0.6320(4) 0.5531(4) 0.040(3) Uani 1 1 d . . . . .
C29 C 0.1562(9) 0.6511(4) 0.5393(4) 0.044(3) Uani 1 1 d . . . . .
H29 H 0.0987 0.6613 0.5664 0.052 Uiso 1 1 calc R . . . .
C30 C 0.1186(9) 0.6560(4) 0.4869(4) 0.041(3) Uani 1 1 d . . . . .
C31 C 0.2030(9) 0.6410(4) 0.4476(4) 0.039(2) Uani 1 1 d . . . . .
H31 H 0.1788 0.6446 0.4117 0.047 Uiso 1 1 calc R . . . .
C32 C 0.3224(8) 0.6207(4) 0.4599(4) 0.036(2) Uani 1 1 d . . . . .
C33 C 0.3567(8) 0.6170(4) 0.5122(4) 0.044(3) Uani 1 1 d . . . . .
H33 H 0.4387 0.6039 0.5208 0.053 Uiso 1 1 calc R . . . .
C34 C 0.3147(10) 0.6292(4) 0.6083(4) 0.043(3) Uani 1 1 d . . . . .
H34 H 0.2546 0.6363 0.6352 0.052 Uiso 1 1 calc R . . . .
C35 C -0.0038(9) 0.6808(4) 0.4724(4) 0.039(3) Uani 1 1 d . . . . .
H35 H -0.0208 0.6876 0.4361 0.047 Uiso 1 1 calc R . . . .
C36 C 0.4154(9) 0.6061(4) 0.4195(4) 0.039(2) Uani 1 1 d . . . . .
H36 H 0.4939 0.5910 0.4308 0.047 Uiso 1 1 calc R . . . .
C37 C 0.4217(9) 0.2191(4) 0.5380(4) 0.041(3) Uani 1 1 d . . . . .
H37A H 0.3418 0.1974 0.5363 0.050 Uiso 1 1 calc R . . . .
H37B H 0.4828 0.1957 0.5582 0.050 Uiso 1 1 calc R . . . .
C38 C 0.4708(9) 0.2288(4) 0.4827(4) 0.043(3) Uani 1 1 d . . . . .
H38A H 0.5457 0.2540 0.4843 0.051 Uiso 1 1 calc R . . . .
H38B H 0.4969 0.1913 0.4675 0.051 Uiso 1 1 calc R . . . .
C39 C -0.2252(8) 0.3726(4) 0.7051(4) 0.045(3) Uani 1 1 d . . . . .
H39A H -0.2313 0.4140 0.7146 0.054 Uiso 1 1 calc R . . . .
H39B H -0.2387 0.3495 0.7374 0.054 Uiso 1 1 calc R . . . .
C40 C -0.3241(9) 0.3579(4) 0.6648(4) 0.048(3) Uani 1 1 d . . . . .
H40A H -0.3080 0.3188 0.6504 0.057 Uiso 1 1 calc R . . . .
H40B H -0.4077 0.3576 0.6818 0.057 Uiso 1 1 calc R . . . .
C41 C 0.4989(8) 0.5545(4) 0.6922(4) 0.043(3) Uani 1 1 d . . . . .
H41A H 0.5675 0.5427 0.6682 0.051 Uiso 1 1 calc R . . . .
H41B H 0.5318 0.5544 0.7287 0.051 Uiso 1 1 calc R . . . .
C42 C 0.4532(9) 0.6153(4) 0.6776(4) 0.047(3) Uani 1 1 d . . . . .
H42A H 0.3764 0.6247 0.6978 0.057 Uiso 1 1 calc R . . . .
H42B H 0.5185 0.6441 0.6866 0.057 Uiso 1 1 calc R . . . .
C43 C 0.4656(9) 0.5503(4) 0.2991(4) 0.047(3) Uani 1 1 d . . . . .
H43A H 0.3919 0.5637 0.2787 0.056 Uiso 1 1 calc R . . . .
H43B H 0.5353 0.5435 0.2740 0.056 Uiso 1 1 calc R . . . .
C44 C 0.5035(9) 0.5963(4) 0.3379(4) 0.042(3) Uani 1 1 d . . . . .
H44A H 0.5731 0.5818 0.3601 0.051 Uiso 1 1 calc R . . . .
H44B H 0.5337 0.6308 0.3187 0.051 Uiso 1 1 calc R . . . .
C45 C -0.1992(8) 0.3250(4) 0.2964(4) 0.042(2) Uani 1 1 d . . . . .
H45A H -0.2053 0.2889 0.3171 0.051 Uiso 1 1 calc R . . . .
H45B H -0.2082 0.3150 0.2587 0.051 Uiso 1 1 calc R . . . .
C46 C -0.3037(9) 0.3653(4) 0.3123(4) 0.046(3) Uani 1 1 d . . . . .
H46A H -0.2945 0.4024 0.2933 0.055 Uiso 1 1 calc R . . . .
H46B H -0.3854 0.3482 0.3023 0.055 Uiso 1 1 calc R . . . .
C47 C -0.3163(8) 0.6852(4) 0.5021(4) 0.046(3) Uani 1 1 d . . . . .
H47A H -0.3209 0.6847 0.5411 0.055 Uiso 1 1 calc R . . . .
H47B H -0.3935 0.7037 0.4884 0.055 Uiso 1 1 calc R . . . .
C48 C -0.2023(8) 0.7188(4) 0.4845(4) 0.042(3) Uani 1 1 d . . . . .
H48A H -0.1980 0.7189 0.4455 0.050 Uiso 1 1 calc R . . . .
H48B H -0.2098 0.7594 0.4965 0.050 Uiso 1 1 calc R . . . .
C50 C -0.0999(10) 0.7054(6) 0.6794(4) 0.056(3) Uani 1 1 d . . . . .
C51 C -0.0512(11) 0.7467(5) 0.7141(5) 0.065(3) Uani 1 1 d . . . . .
H51 H -0.0870 0.7843 0.7146 0.078 Uiso 1 1 calc R . . . .
C52 C 0.0444(11) 0.7349(5) 0.7468(5) 0.064(3) Uani 1 1 d . . . . .
H52 H 0.0744 0.7634 0.7706 0.077 Uiso 1 1 calc R . . . .
C53 C 0.0995(10) 0.6801(5) 0.7453(4) 0.056(3) Uani 1 1 d . . . . .
H53 H 0.1691 0.6709 0.7671 0.067 Uiso 1 1 calc R . . . .
C54 C 0.0499(11) 0.6398(5) 0.7111(5) 0.057(3) Uani 1 1 d . . . . .
H54 H 0.0857 0.6022 0.7103 0.068 Uiso 1 1 calc R . . . .
C55 C -0.0481(11) 0.6517(5) 0.6787(4) 0.056(3) Uani 1 1 d . . . . .
C56 C -0.2052(11) 0.7227(6) 0.6435(4) 0.086(4) Uani 1 1 d . . . . .
H56A H -0.2693 0.6923 0.6433 0.130 Uiso 1 1 calc GR . . . .
H56B H -0.1728 0.7281 0.6077 0.130 Uiso 1 1 calc GR . . . .
H56C H -0.2425 0.7588 0.6560 0.130 Uiso 1 1 calc GR . . . .
C57 C -0.0980(13) 0.6059(6) 0.6433(5) 0.102(5) Uani 1 1 d . . . . .
H57A H -0.0819 0.6166 0.6065 0.152 Uiso 1 1 calc GR . . . .
H57B H -0.1886 0.6018 0.6488 0.152 Uiso 1 1 calc GR . . . .
H57C H -0.0563 0.5692 0.6511 0.152 Uiso 1 1 calc GR . . . .
C58 C 0.0281(9) 0.6568(5) 0.2940(4) 0.048(3) Uani 1 1 d . . . . .
C59 C -0.0168(12) 0.7118(5) 0.2835(5) 0.064(3) Uani 1 1 d . . . . .
H59 H 0.0305 0.7375 0.2620 0.077 Uiso 1 1 calc R . . . .
C60 C -0.1293(13) 0.7291(5) 0.3041(6) 0.072(4) Uani 1 1 d . . . . .
H60 H -0.1591 0.7668 0.2959 0.086 Uiso 1 1 calc R . . . .
C61 C -0.1995(11) 0.6952(7) 0.3354(5) 0.071(4) Uani 1 1 d . . . . .
H61 H -0.2779 0.7079 0.3489 0.086 Uiso 1 1 calc R . . . .
C62 C -0.1527(11) 0.6408(6) 0.3471(5) 0.072(4) Uani 1 1 d . . . . .
H62 H -0.1983 0.6163 0.3703 0.086 Uiso 1 1 calc R . . . .
C63 C -0.0415(11) 0.6217(4) 0.3258(5) 0.059(3) Uani 1 1 d . . . . .
C64 C 0.1490(10) 0.6378(6) 0.2707(5) 0.088(4) Uani 1 1 d . . . . .
H64A H 0.1349 0.6033 0.2490 0.132 Uiso 1 1 calc GR . . . .
H64B H 0.2085 0.6287 0.2989 0.132 Uiso 1 1 calc GR . . . .
H64C H 0.1832 0.6687 0.2486 0.132 Uiso 1 1 calc GR . . . .
C65 C 0.0051(14) 0.5604(5) 0.3387(7) 0.126(7) Uani 1 1 d . . . . .
H65A H 0.0836 0.5628 0.3588 0.189 Uiso 1 1 calc GR . . . .
H65B H 0.0199 0.5392 0.3058 0.189 Uiso 1 1 calc GR . . . .
H65C H -0.0584 0.5402 0.3597 0.189 Uiso 1 1 calc GR . . . .
Cl1A Cl 0.2951(11) 0.4661(5) 0.4949(5) 0.076(3) Uani 0.61(2) 1 d . . P A 1
Cl2A Cl 0.0684(12) 0.5111(4) 0.5389(6) 0.096(5) Uani 0.61(2) 1 d . . P A 1
Cl3A Cl 0.0597(12) 0.4245(4) 0.4635(6) 0.104(4) Uani 0.61(2) 1 d . . P A 1
C49A C 0.145(2) 0.4513(12) 0.5137(10) 0.075(8) Uiso 0.61(2) 1 d . . P A 1
H49A H 0.1483 0.4213 0.5420 0.090 Uiso 0.61(2) 1 calc R . P A 1
Cl1B Cl 0.276(4) 0.4509(15) 0.5043(12) 0.215(15) Uani 0.39(2) 1 d . . P A 2
Cl2B Cl 0.037(3) 0.4875(15) 0.5498(9) 0.166(11) Uani 0.39(2) 1 d . . P A 2
Cl3B Cl 0.048(2) 0.4494(15) 0.4390(9) 0.150(9) Uani 0.39(2) 1 d . . P A 2
C49B C 0.131(2) 0.4876(14) 0.4913(12) 0.053(10) Uiso 0.39(2) 1 d . . P A 2
H49B H 0.1483 0.5282 0.4801 0.064 Uiso 0.39(2) 1 calc R . P A 2


_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
N1 C7 1.246(11) . ?
N1 C37 1.466(11) . ?
N2 C16 1.291(11) . ?
N2 C38 1.459(11) . ?
N3 C8 1.261(11) . ?
N3 C39 1.451(11) . ?
N4 C25 1.259(11) . ?
N4 C40 1.447(11) . ?
N5 C9 1.268(11) . ?
N5 C41 1.452(11) . ?
N6 C34 1.267(11) . ?
N6 C42 1.453(12) . ?
N7 C17 1.277(11) . ?
N7 C43 1.455(11) . ?
N8 C36 1.247(11) . ?
N8 C44 1.451(11) . ?
N9 C18 1.260(11) . ?
N9 C45 1.427(11) . ?
N10 C26 1.299(11) . ?
N10 C46 1.454(11) . ?
N11 C27 1.245(11) . ?
N11 C47 1.472(11) . ?
N12 C35 1.269(11) . ?
N12 C48 1.460(11) . ?
C1 C2 1.362(12) . ?
C1 C6 1.396(12) . ?
C1 C7 1.495(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.406(12) . ?
C3 C4 1.381(13) . ?
C3 C8 1.446(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(13) . ?
C5 C6 1.383(12) . ?
C5 C9 1.495(13) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.401(12) . ?
C10 C15 1.384(12) . ?
C10 C16 1.442(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(12) . ?
C12 C13 1.366(12) . ?
C12 C17 1.506(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.428(13) . ?
C14 C15 1.390(12) . ?
C14 C18 1.465(13) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.366(12) . ?
C19 C24 1.428(13) . ?
C19 C25 1.456(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(12) . ?
C21 C22 1.402(12) . ?
C21 C26 1.462(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.360(12) . ?
C23 C24 1.378(12) . ?
C23 C27 1.510(13) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.384(13) . ?
C28 C33 1.399(13) . ?
C28 C34 1.464(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(13) . ?
C30 C31 1.387(13) . ?
C30 C35 1.472(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(12) . ?
C32 C33 1.380(12) . ?
C32 C36 1.466(13) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.512(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.506(12) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.534(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.504(12) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.508(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.511(12) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C50 C51 1.401(15) . ?
C50 C55 1.362(15) . ?
C50 C56 1.499(15) . ?
C51 H51 0.9500 . ?
C51 C52 1.341(15) . ?
C52 H52 0.9500 . ?
C52 C53 1.398(15) . ?
C53 H53 0.9500 . ?
C53 C54 1.378(14) . ?
C54 H54 0.9500 . ?
C54 C55 1.357(15) . ?
C55 C57 1.488(15) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.387(14) . ?
C58 C63 1.364(14) . ?
C58 C64 1.484(14) . ?
C59 H59 0.9500 . ?
C59 C60 1.367(16) . ?
C60 H60 0.9500 . ?
C60 C61 1.345(16) . ?
C61 H61 0.9500 . ?
C61 C62 1.386(16) . ?
C62 H62 0.9500 . ?
C62 C63 1.376(15) . ?
C63 C65 1.539(15) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
Cl1A C49A 1.70(3) . ?
Cl2A C49A 1.73(3) . ?
Cl3A C49A 1.68(2) . ?
C49A H49A 1.0000 . ?
Cl1B C49B 1.79(4) . ?
Cl2B C49B 1.79(4) . ?
Cl3B C49B 1.82(3) . ?
C49B H49B 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
C7 N1 C37 116.0(8) . . ?
C16 N2 C38 116.7(8) . . ?
C8 N3 C39 119.5(9) . . ?
C25 N4 C40 119.8(8) . . ?
C9 N5 C41 114.6(8) . . ?
C34 N6 C42 116.6(8) . . ?
C17 N7 C43 115.4(8) . . ?
C36 N8 C44 115.4(8) . . ?
C18 N9 C45 118.2(8) . . ?
C26 N10 C46 116.9(8) . . ?
C27 N11 C47 115.5(8) . . ?
C35 N12 C48 115.7(8) . . ?
C2 C1 C6 119.7(9) . . ?
C2 C1 C7 120.9(9) . . ?
C6 C1 C7 119.4(8) . . ?
C1 C2 H2 119.1 . . ?
C1 C2 C3 121.8(9) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 C8 121.8(9) . . ?
C4 C3 C2 118.1(9) . . ?
C4 C3 C8 120.0(9) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(9) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C9 121.4(9) . . ?
C6 C5 C4 120.0(9) . . ?
C6 C5 C9 118.5(9) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.7(9) . . ?
C5 C6 H6 120.1 . . ?
N1 C7 C1 123.0(8) . . ?
N1 C7 H7 118.5 . . ?
C1 C7 H7 118.5 . . ?
N3 C8 C3 123.9(9) . . ?
N3 C8 H8 118.1 . . ?
C3 C8 H8 118.1 . . ?
N5 C9 C5 121.5(9) . . ?
N5 C9 H9 119.2 . . ?
C5 C9 H9 119.2 . . ?
C11 C10 C16 119.3(9) . . ?
C15 C10 C11 117.9(9) . . ?
C15 C10 C16 122.8(9) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(9) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C17 120.4(9) . . ?
C13 C12 C11 121.2(9) . . ?
C13 C12 C17 118.3(9) . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(9) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C18 120.3(9) . . ?
C15 C14 C13 118.0(8) . . ?
C15 C14 C18 121.7(9) . . ?
C10 C15 C14 122.6(8) . . ?
C10 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
N2 C16 C10 123.1(9) . . ?
N2 C16 H16 118.5 . . ?
C10 C16 H16 118.5 . . ?
N7 C17 C12 121.6(9) . . ?
N7 C17 H17 119.2 . . ?
C12 C17 H17 119.2 . . ?
N9 C18 C14 124.2(9) . . ?
N9 C18 H18 117.9 . . ?
C14 C18 H18 117.9 . . ?
C20 C19 C24 117.4(9) . . ?
C20 C19 C25 122.8(9) . . ?
C24 C19 C25 119.8(9) . . ?
C19 C20 H20 118.7 . . ?
C19 C20 C21 122.5(9) . . ?
C21 C20 H20 118.7 . . ?
C20 C21 C22 118.8(9) . . ?
C20 C21 C26 123.5(8) . . ?
C22 C21 C26 117.6(9) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(9) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 120.6(8) . . ?
C22 C23 C27 122.0(9) . . ?
C24 C23 C27 117.4(9) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.3(9) . . ?
C23 C24 H24 119.9 . . ?
N4 C25 C19 121.3(9) . . ?
N4 C25 H25 119.4 . . ?
C19 C25 H25 119.4 . . ?
N10 C26 C21 122.7(9) . . ?
N10 C26 H26 118.7 . . ?
C21 C26 H26 118.7 . . ?
N11 C27 C23 122.0(9) . . ?
N11 C27 H27 119.0 . . ?
C23 C27 H27 119.0 . . ?
C29 C28 C33 117.4(9) . . ?
C29 C28 C34 121.4(10) . . ?
C33 C28 C34 121.2(9) . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.0(10) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C35 121.7(10) . . ?
C31 C30 C29 118.7(9) . . ?
C31 C30 C35 119.5(10) . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.1(9) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C36 122.7(9) . . ?
C33 C32 C31 118.6(9) . . ?
C33 C32 C36 118.6(9) . . ?
C28 C33 H33 118.9 . . ?
C32 C33 C28 122.2(9) . . ?
C32 C33 H33 118.9 . . ?
N6 C34 C28 122.2(9) . . ?
N6 C34 H34 118.9 . . ?
C28 C34 H34 118.9 . . ?
N12 C35 C30 123.1(10) . . ?
N12 C35 H35 118.4 . . ?
C30 C35 H35 118.4 . . ?
N8 C36 C32 124.1(9) . . ?
N8 C36 H36 118.0 . . ?
C32 C36 H36 118.0 . . ?
N1 C37 H37A 109.5 . . ?
N1 C37 H37B 109.5 . . ?
N1 C37 C38 110.8(7) . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
N2 C38 C37 111.8(8) . . ?
N2 C38 H38A 109.3 . . ?
N2 C38 H38B 109.3 . . ?
C37 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 107.9 . . ?
N3 C39 H39A 109.7 . . ?
N3 C39 H39B 109.7 . . ?
N3 C39 C40 109.7(8) . . ?
H39A C39 H39B 108.2 . . ?
C40 C39 H39A 109.7 . . ?
C40 C39 H39B 109.7 . . ?
N4 C40 C39 110.2(8) . . ?
N4 C40 H40A 109.6 . . ?
N4 C40 H40B 109.6 . . ?
C39 C40 H40A 109.6 . . ?
C39 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
N5 C41 H41A 109.9 . . ?
N5 C41 H41B 109.9 . . ?
N5 C41 C42 108.8(7) . . ?
H41A C41 H41B 108.3 . . ?
C42 C41 H41A 109.9 . . ?
C42 C41 H41B 109.9 . . ?
N6 C42 C41 109.4(8) . . ?
N6 C42 H42A 109.8 . . ?
N6 C42 H42B 109.8 . . ?
C41 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
H42A C42 H42B 108.3 . . ?
N7 C43 H43A 109.5 . . ?
N7 C43 H43B 109.5 . . ?
N7 C43 C44 110.9(7) . . ?
H43A C43 H43B 108.1 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
N8 C44 C43 110.7(8) . . ?
N8 C44 H44A 109.5 . . ?
N8 C44 H44B 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
N9 C45 H45A 109.4 . . ?
N9 C45 H45B 109.4 . . ?
N9 C45 C46 111.4(7) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
N10 C46 C45 110.8(8) . . ?
N10 C46 H46A 109.5 . . ?
N10 C46 H46B 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
N11 C47 H47A 109.9 . . ?
N11 C47 H47B 109.9 . . ?
N11 C47 C48 108.9(8) . . ?
H47A C47 H47B 108.3 . . ?
C48 C47 H47A 109.9 . . ?
C48 C47 H47B 109.9 . . ?
N12 C48 C47 110.9(7) . . ?
N12 C48 H48A 109.5 . . ?
N12 C48 H48B 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C51 C50 C56 118.5(12) . . ?
C55 C50 C51 118.8(10) . . ?
C55 C50 C56 122.7(12) . . ?
C50 C51 H51 119.0 . . ?
C52 C51 C50 122.0(11) . . ?
C52 C51 H51 119.0 . . ?
C51 C52 H52 120.4 . . ?
C51 C52 C53 119.2(12) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 H53 120.9 . . ?
C54 C53 C52 118.1(11) . . ?
C54 C53 H53 120.9 . . ?
C53 C54 H54 118.7 . . ?
C55 C54 C53 122.5(10) . . ?
C55 C54 H54 118.7 . . ?
C50 C55 C57 120.9(13) . . ?
C54 C55 C50 119.4(10) . . ?
C54 C55 C57 119.8(12) . . ?
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 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C64 119.7(11) . . ?
C63 C58 C59 118.3(10) . . ?
C63 C58 C64 122.0(11) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.9(10) . . ?
C60 C59 H59 120.1 . . ?
C59 C60 H60 118.6 . . ?
C61 C60 C59 122.8(11) . . ?
C61 C60 H60 118.6 . . ?
C60 C61 H61 121.4 . . ?
C60 C61 C62 117.2(11) . . ?
C62 C61 H61 121.4 . . ?
C61 C62 H62 119.4 . . ?
C63 C62 C61 121.2(11) . . ?
C63 C62 H62 119.4 . . ?
C58 C63 C62 120.6(10) . . ?
C58 C63 C65 120.0(12) . . ?
C62 C63 C65 119.4(13) . . ?
C58 C64 H64A 109.5 . . ?
C58 C64 H64B 109.5 . . ?
C58 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Cl1A C49A Cl2A 112.7(16) . . ?
Cl1A C49A H49A 107.9 . . ?
Cl2A C49A H49A 107.9 . . ?
Cl3A C49A Cl1A 111.7(14) . . ?
Cl3A C49A Cl2A 108.7(16) . . ?
Cl3A C49A H49A 107.9 . . ?
Cl1B C49B Cl2B 109(3) . . ?
Cl1B C49B Cl3B 108.8(19) . . ?
Cl1B C49B H49B 109.8 . . ?
Cl2B C49B Cl3B 109.3(19) . . ?
Cl2B C49B H49B 109.8 . . ?
Cl3B C49B H49B 109.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C37 C38 N2 -68.0(10) . . . . ?
N3 C39 C40 N4 -72.0(10) . . . . ?
N5 C41 C42 N6 -69.8(10) . . . . ?
N7 C43 C44 N8 -66.0(10) . . . . ?
N9 C45 C46 N10 -65.4(10) . . . . ?
N11 C47 C48 N12 -61.7(10) . . . . ?
C1 C2 C3 C4 -3.0(14) . . . . ?
C1 C2 C3 C8 178.5(9) . . . . ?
C2 C1 C6 C5 -0.1(14) . . . . ?
C2 C1 C7 N1 178.9(9) . . . . ?
C2 C3 C4 C5 0.7(14) . . . . ?
C2 C3 C8 N3 16.4(15) . . . . ?
C3 C4 C5 C6 1.8(14) . . . . ?
C3 C4 C5 C9 -175.8(8) . . . . ?
C4 C3 C8 N3 -162.1(9) . . . . ?
C4 C5 C6 C1 -2.1(14) . . . . ?
C4 C5 C9 N5 17.4(14) . . . . ?
C6 C1 C2 C3 2.7(14) . . . . ?
C6 C1 C7 N1 -0.6(13) . . . . ?
C6 C5 C9 N5 -160.2(9) . . . . ?
C7 N1 C37 C38 126.5(9) . . . . ?
C7 C1 C2 C3 -176.8(8) . . . . ?
C7 C1 C6 C5 179.4(8) . . . . ?
C8 N3 C39 C40 114.7(10) . . . . ?
C8 C3 C4 C5 179.2(9) . . . . ?
C9 N5 C41 C42 116.6(9) . . . . ?
C9 C5 C6 C1 175.5(8) . . . . ?
C10 C11 C12 C13 -0.2(14) . . . . ?
C10 C11 C12 C17 -177.6(8) . . . . ?
C11 C10 C15 C14 -0.5(13) . . . . ?
C11 C10 C16 N2 177.8(9) . . . . ?
C11 C12 C13 C14 0.6(14) . . . . ?
C11 C12 C17 N7 -0.3(13) . . . . ?
C12 C13 C14 C15 -1.0(13) . . . . ?
C12 C13 C14 C18 178.9(8) . . . . ?
C13 C12 C17 N7 -177.8(9) . . . . ?
C13 C14 C15 C10 0.9(13) . . . . ?
C13 C14 C18 N9 -5.1(14) . . . . ?
C15 C10 C11 C12 0.2(13) . . . . ?
C15 C10 C16 N2 -2.1(15) . . . . ?
C15 C14 C18 N9 174.8(9) . . . . ?
C16 N2 C38 C37 122.0(9) . . . . ?
C16 C10 C11 C12 -179.8(8) . . . . ?
C16 C10 C15 C14 179.4(8) . . . . ?
C17 N7 C43 C44 125.1(9) . . . . ?
C17 C12 C13 C14 178.1(8) . . . . ?
C18 N9 C45 C46 127.4(9) . . . . ?
C18 C14 C15 C10 -178.9(8) . . . . ?
C19 C20 C21 C22 -3.5(15) . . . . ?
C19 C20 C21 C26 178.9(9) . . . . ?
C20 C19 C24 C23 -0.4(14) . . . . ?
C20 C19 C25 N4 -171.8(9) . . . . ?
C20 C21 C22 C23 0.8(14) . . . . ?
C20 C21 C26 N10 -0.8(15) . . . . ?
C21 C22 C23 C24 2.0(15) . . . . ?
C21 C22 C23 C27 -177.5(8) . . . . ?
C22 C21 C26 N10 -178.4(8) . . . . ?
C22 C23 C24 C19 -2.2(14) . . . . ?
C22 C23 C27 N11 3.5(15) . . . . ?
C24 C19 C20 C21 3.3(14) . . . . ?
C24 C19 C25 N4 7.3(15) . . . . ?
C24 C23 C27 N11 -175.9(9) . . . . ?
C25 N4 C40 C39 124.3(9) . . . . ?
C25 C19 C20 C21 -177.6(9) . . . . ?
C25 C19 C24 C23 -179.6(9) . . . . ?
C26 N10 C46 C45 125.0(9) . . . . ?
C26 C21 C22 C23 178.5(8) . . . . ?
C27 N11 C47 C48 118.2(9) . . . . ?
C27 C23 C24 C19 177.3(8) . . . . ?
C28 C29 C30 C31 0.2(13) . . . . ?
C28 C29 C30 C35 -174.9(8) . . . . ?
C29 C28 C33 C32 -0.2(13) . . . . ?
C29 C28 C34 N6 -172.5(9) . . . . ?
C29 C30 C31 C32 0.8(13) . . . . ?
C29 C30 C35 N12 -7.7(13) . . . . ?
C30 C31 C32 C33 -1.5(13) . . . . ?
C30 C31 C32 C36 -178.1(8) . . . . ?
C31 C30 C35 N12 177.3(8) . . . . ?
C31 C32 C33 C28 1.1(13) . . . . ?
C31 C32 C36 N8 2.5(14) . . . . ?
C33 C28 C29 C30 -0.5(13) . . . . ?
C33 C28 C34 N6 5.6(13) . . . . ?
C33 C32 C36 N8 -174.1(9) . . . . ?
C34 N6 C42 C41 118.9(9) . . . . ?
C34 C28 C29 C30 177.7(8) . . . . ?
C34 C28 C33 C32 -178.4(9) . . . . ?
C35 N12 C48 C47 125.5(9) . . . . ?
C35 C30 C31 C32 176.0(8) . . . . ?
C36 N8 C44 C43 122.3(9) . . . . ?
C36 C32 C33 C28 177.9(8) . . . . ?
C37 N1 C7 C1 -179.2(8) . . . . ?
C38 N2 C16 C10 180.0(8) . . . . ?
C39 N3 C8 C3 178.0(8) . . . . ?
C40 N4 C25 C19 -178.9(8) . . . . ?
C41 N5 C9 C5 179.3(8) . . . . ?
C42 N6 C34 C28 -179.1(8) . . . . ?
C43 N7 C17 C12 177.8(8) . . . . ?
C44 N8 C36 C32 178.6(8) . . . . ?
C45 N9 C18 C14 -177.1(8) . . . . ?
C46 N10 C26 C21 178.0(8) . . . . ?
C47 N11 C27 C23 176.5(8) . . . . ?
C48 N12 C35 C30 178.8(7) . . . . ?
C50 C51 C52 C53 1.6(16) . . . . ?
C51 C50 C55 C54 -0.8(16) . . . . ?
C51 C50 C55 C57 178.9(10) . . . . ?
C51 C52 C53 C54 -2.0(15) . . . . ?
C52 C53 C54 C55 1.1(16) . . . . ?
C53 C54 C55 C50 0.4(16) . . . . ?
C53 C54 C55 C57 -179.3(10) . . . . ?
C55 C50 C51 C52 -0.2(16) . . . . ?
C56 C50 C51 C52 -178.8(10) . . . . ?
C56 C50 C55 C54 177.7(9) . . . . ?
C56 C50 C55 C57 -2.6(16) . . . . ?
C58 C59 C60 C61 1.1(18) . . . . ?
C59 C58 C63 C62 -0.6(15) . . . . ?
C59 C58 C63 C65 -179.8(10) . . . . ?
C59 C60 C61 C62 0.8(17) . . . . ?
C60 C61 C62 C63 -2.6(17) . . . . ?
C61 C62 C63 C58 2.5(16) . . . . ?
C61 C62 C63 C65 -178.3(11) . . . . ?
C63 C58 C59 C60 -1.1(16) . . . . ?
C64 C58 C59 C60 178.7(10) . . . . ?
C64 C58 C63 C62 179.6(10) . . . . ?
C64 C58 C63 C65 0.4(16) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2_CC1_7_75_CH2Cl2_R3
_database_code_depnum_ccdc_archive 'CCDC 1575913'
_audit_update_record             
;
2017-09-21 deposited with the CCDC.
2018-03-13 downloaded from the CCDC.
;
_audit_creation_date             2016-03-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C48 H48 N12), 7.75(C H2 Cl2)'
_chemical_formula_sum            'C103.75 H111.50 Cl15.50 N24'
_chemical_formula_weight         2244.14
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.1420 0.1500 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   21.3987(16)
_cell_length_b                   21.3987(16)
_cell_length_c                   21.3164(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8453.2(15)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.378
_cell_measurement_theta_min      2.323
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1293 before and 0.0924 after correction.
The Ratio of minimum to maximum transmission is 0.7514.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30840
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.411
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 0.0350
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'CrystalLogic Kappa (4 circle)'
_diffrn_measurement_device_type  'Kappa Rigaku Saturn724+'
_diffrn_measurement_method       'omega rotation'
_diffrn_radiation_collimation    '0.3 x 1.5 Double Pinhole'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   Synchrotron
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_full    0.933
_reflns_Friedel_fraction_max     0.920
_reflns_number_gt                6606
_reflns_number_total             7407
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.116
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 
;
 Flack x determined using 2631 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.33(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7407
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0912
_refine_ls_restrained_S_all      1.065
_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)+(0.1970P)²+12.4680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2501
_refine_ls_wR_factor_ref         0.2591
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl10-C36 = Cl9-C36
 1.74 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C35) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Cl10) = Uanis(C36) = Uanis(Cl9)
4. Others
 Sof(Cl9)=Sof(Cl10)=Sof(C36)=Sof(H36A)=Sof(H36B)=0.33333*FVAR(2)
 Fixed Sof: Cl1(0.5) Cl2(0.5) C34(0.5) H34A(0.5) H34B(0.5) Cl3(0.5) Cl4(0.5)
 C35(0.5) H35A(0.5) H35B(0.5) Cl5(0.33333) H37A(0.33333) H37B(0.33333)
5.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C32(H32A,H32B), C13(H13A,
 H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C34(H34A,H34B),
 C33(H33A,H33B), C35(H35A,H35B), C37(H37A,H37B), C36(H36A,H36B)
5.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C29(H29),
 C31(H31), C2(H2), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N5 N 0.3449(3) 0.4987(3) 0.1009(2) 0.0171(9) Uani 1 1 d . . . . .
N6 N 0.3835(3) 0.4415(3) 0.2124(2) 0.0184(10) Uani 1 1 d . . . . .
N7 N 0.5335(3) 0.6260(3) 0.4657(3) 0.0227(11) Uani 1 1 d . . . . .
N8 N 0.1917(3) 0.4067(3) 0.4534(2) 0.0188(10) Uani 1 1 d . . . . .
C17 C 0.3559(3) 0.4633(3) 0.3169(3) 0.0198(12) Uani 1 1 d . . . . .
C18 C 0.4267(3) 0.5155(3) 0.3332(3) 0.0209(12) Uani 1 1 d . . . . .
H18 H 0.4647 0.5299 0.3036 0.025 Uiso 1 1 calc R . . . .
C19 C 0.4412(3) 0.5462(3) 0.3928(3) 0.0210(12) Uani 1 1 d . . . . .
C20 C 0.3856(3) 0.5251(3) 0.4366(3) 0.0216(12) Uani 1 1 d . . . . .
H20 H 0.3961 0.5459 0.4773 0.026 Uiso 1 1 calc R . . . .
C21 C 0.3149(3) 0.4735(3) 0.4210(3) 0.0188(11) Uani 1 1 d . . . . .
C22 C 0.3010(3) 0.4431(3) 0.3609(3) 0.0187(11) Uani 1 1 d . . . . .
H22 H 0.2531 0.4079 0.3499 0.022 Uiso 1 1 calc R . . . .
C23 C 0.3373(3) 0.4292(3) 0.2544(3) 0.0208(12) Uani 1 1 d . . . . .
H23 H 0.2880 0.3963 0.2454 0.025 Uiso 1 1 calc R . . . .
C24 C 0.5164(3) 0.6024(3) 0.4095(3) 0.0223(12) Uani 1 1 d . . . . .
H24 H 0.5523 0.6212 0.3778 0.027 Uiso 1 1 calc R . . . .
C25 C 0.2563(3) 0.4526(3) 0.4670(3) 0.0208(12) Uani 1 1 d . . . . .
H25 H 0.2673 0.4738 0.5076 0.025 Uiso 1 1 calc R . . . .
C26 C 0.1373(3) 0.3876(3) 0.5024(3) 0.0222(12) Uani 1 1 d . . . . .
H26A H 0.1585 0.4211 0.5383 0.027 Uiso 1 1 calc R . . . .
H26B H 0.1210 0.3380 0.5175 0.027 Uiso 1 1 calc R . . . .
C27 C 0.3564(3) 0.4026(3) 0.1533(3) 0.0170(11) Uani 1 1 d . . . . .
H27A H 0.3030 0.3740 0.1545 0.020 Uiso 1 1 calc R . . . .
H27B H 0.3748 0.3688 0.1474 0.020 Uiso 1 1 calc R . . . .
C28 C 0.3804(3) 0.4553(3) 0.0988(3) 0.0183(11) Uani 1 1 d . . . . .
H28A H 0.4333 0.4875 0.1006 0.022 Uiso 1 1 calc R . . . .
H28B H 0.3685 0.4283 0.0588 0.022 Uiso 1 1 calc R . . . .
C29 C 0.3856(3) 0.5659(3) 0.1097(3) 0.0169(11) Uani 1 1 d . . . . .
H29 H 0.4358 0.5840 0.1155 0.020 Uiso 1 1 calc R . . . .
C30 C 0.3585(3) 0.6172(3) 0.1114(3) 0.0165(11) Uani 1 1 d . . . . .
C31 C 0.2833(3) 0.5929(3) 0.1112(3) 0.0183(11) Uani 1 1 d . . . . .
H31 H 0.2496 0.5426 0.1109 0.022 Uiso 1 1 calc R . . . .
C32 C 0.6081(3) 0.6818(3) 0.4763(3) 0.0243(13) Uani 1 1 d . . . . .
H32A H 0.6350 0.6931 0.4362 0.029 Uiso 1 1 calc R . . . .
H32B H 0.6309 0.6638 0.5061 0.029 Uiso 1 1 calc R . . . .
N1 N 0.6307(3) 0.5327(3) 0.6132(3) 0.0242(11) Uani 1 1 d . . . . .
N2 N 0.3993(3) 0.1917(3) 0.6026(3) 0.0227(11) Uani 1 1 d . . . . .
N3 N 0.3911(3) 0.2868(3) 0.3780(3) 0.0239(11) Uani 1 1 d . . . . .
N4 N 0.4762(3) 0.2920(3) 0.2694(2) 0.0201(10) Uani 1 1 d . . . . .
C1 C 0.4652(3) 0.3592(3) 0.4647(3) 0.0206(12) Uani 1 1 d . . . . .
C2 C 0.5168(4) 0.4281(3) 0.4831(3) 0.0249(13) Uani 1 1 d . . . . .
H2 H 0.5305 0.4671 0.4547 0.030 Uiso 1 1 calc R . . . .
C3 C 0.5492(3) 0.4419(3) 0.5420(3) 0.0229(12) Uani 1 1 d . . . . .
C4 C 0.5284(3) 0.3832(3) 0.5833(3) 0.0209(12) Uani 1 1 d . . . . .
H4 H 0.5507 0.3910 0.6232 0.025 Uiso 1 1 calc R . . . .
C5 C 0.4753(3) 0.3138(3) 0.5660(3) 0.0198(12) Uani 1 1 d . . . . .
C6 C 0.4436(3) 0.3015(3) 0.5062(3) 0.0198(11) Uani 1 1 d . . . . .
H6 H 0.4077 0.2542 0.4941 0.024 Uiso 1 1 calc R . . . .
C7 C 0.4346(3) 0.3483(3) 0.4002(3) 0.0219(12) Uani 1 1 d . . . . .
H7 H 0.4483 0.3895 0.3747 0.026 Uiso 1 1 calc R . . . .
C8 C 0.6036(4) 0.5155(3) 0.5591(3) 0.0272(14) Uani 1 1 d . . . . .
H8 H 0.6191 0.5521 0.5280 0.033 Uiso 1 1 calc R . . . .
C9 C 0.4546(3) 0.2539(3) 0.6108(3) 0.0206(12) Uani 1 1 d . . . . .
H9 H 0.4836 0.2619 0.6470 0.025 Uiso 1 1 calc R . . . .
C10 C 0.6318(4) 0.3731(4) 0.2742(3) 0.0239(13) Uani 1 1 d . . . . .
H10 H 0.6077 0.4003 0.2747 0.029 Uiso 1 1 calc R . . . .
C11 C 0.5914(3) 0.2977(3) 0.2739(3) 0.0226(12) Uani 1 1 d . . . . .
C12 C 0.5116(3) 0.2596(3) 0.2751(3) 0.0217(12) Uani 1 1 d . . . . .
H12 H 0.4859 0.2087 0.2804 0.026 Uiso 1 1 calc R . . . .
C13 C 0.3675(3) 0.2844(4) 0.3133(3) 0.0249(13) Uani 1 1 d . . . . .
H13A H 0.3844 0.3341 0.2983 0.030 Uiso 1 1 calc R . . . .
H13B H 0.3141 0.2573 0.3116 0.030 Uiso 1 1 calc R . . . .
C14 C 0.3970(3) 0.2484(4) 0.2712(3) 0.0241(13) Uani 1 1 d . . . . .
H14A H 0.3823 0.1995 0.2873 0.029 Uiso 1 1 calc R . . . .
H14B H 0.3773 0.2434 0.2283 0.029 Uiso 1 1 calc R . . . .
C15 C 0.6842(3) 0.6098(3) 0.6236(3) 0.0239(12) Uani 1 1 d . . . . .
H15A H 0.6643 0.6312 0.6531 0.029 Uiso 1 1 calc R . . . .
H15B H 0.6951 0.6364 0.5835 0.029 Uiso 1 1 calc R . . . .
C16 C 0.7534(3) 0.6157(3) 0.6511(3) 0.0218(12) Uani 1 1 d . . . . .
H16A H 0.7846 0.6649 0.6680 0.026 Uiso 1 1 calc R . . . .
H16B H 0.7409 0.5809 0.6860 0.026 Uiso 1 1 calc R . . . .
Cl1 Cl 0.0637(3) 0.2749(2) 0.0753(2) 0.0516(11) Uani 0.5 1 d . . . A 2
Cl2 Cl 0.1336(4) 0.4065(3) 0.1480(4) 0.0548(15) Uani 0.5 1 d . . . A 2
C34 C 0.1430(10) 0.3594(10) 0.0843(10) 0.048(4) Uani 0.5 1 d . . . A 2
H34A H 0.1846 0.3522 0.0916 0.057 Uiso 0.5 1 calc R . . A 2
H34B H 0.1522 0.3881 0.0454 0.057 Uiso 0.5 1 calc R . . A 2
Cl7 Cl 0.6871(2) 0.4540(2) 0.42872(19) 0.0851(10) Uani 1 1 d . . . B 3
Cl8 Cl 0.65499(19) 0.5589(2) 0.3742(2) 0.0844(10) Uani 1 1 d . . . B 3
C33 C 0.7176(9) 0.5459(8) 0.4207(8) 0.085(4) Uani 1 1 d . . . B 3
H33A H 0.7656 0.5699 0.4003 0.102 Uiso 1 1 calc R . . B 3
H33B H 0.7226 0.5678 0.4626 0.102 Uiso 1 1 calc R . . B 3
Cl3 Cl 0.1293(3) 0.3970(3) 0.1172(3) 0.0509(15) Uani 0.5 1 d . . . C 1
Cl4 Cl 0.1619(3) 0.4709(3) 0.2388(2) 0.0608(14) Uani 0.5 1 d . . . C 1
C35 C 0.1834(7) 0.4194(7) 0.1862(6) 0.025(3) Uani 0.5 1 d . U . C 1
H35A H 0.2351 0.4477 0.1745 0.030 Uiso 0.5 1 calc R . . C 1
H35B H 0.1751 0.3746 0.2072 0.030 Uiso 0.5 1 calc R . . C 1
Cl5 Cl 0.0141(6) 0.0582(6) 0.1585(6) 0.083(3) Uani 0.3333 1 d . . . D 4
Cl6 Cl 0.0000 0.0000 0.2808(5) 0.111(3) Uani 1 3 d S T P D 4
C37 C 0.0000 0.0000 0.2083(18) 0.132(13) Uani 1 3 d S T P D 4
H37A H -0.0482 -0.0406 0.1972 0.159 Uiso 0.3333 1 calc R . . D 4
H37B H 0.0345 -0.0163 0.1972 0.159 Uiso 0.3333 1 calc R . . D 4
Cl9 Cl 0.297(2) 0.656(2) 0.2927(14) 0.184(13) Uani 0.250(10) 1 d D . . . .
Cl10 Cl 0.3333 0.6667 0.4263(9) 0.184(13) Uani 0.75(3) 3 d DS T P . .
C36 C 0.356(5) 0.655(7) 0.3515(16) 0.184(13) Uani 0.250(10) 1 d D . . . .
H36A H 0.3549 0.6082 0.3496 0.220 Uiso 0.250(10) 1 calc R . . . .
H36B H 0.4056 0.6935 0.3424 0.220 Uiso 0.250(10) 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N5 C28 1.466(7) . ?
N5 C29 1.268(8) . ?
N6 C23 1.261(8) . ?
N6 C27 1.460(8) . ?
N7 C24 1.279(9) . ?
N7 C32 1.455(8) . ?
N8 C25 1.266(8) . ?
N8 C26 1.461(8) . ?
C17 C18 1.405(9) . ?
C17 C22 1.392(9) . ?
C17 C23 1.475(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(9) . ?
C19 C20 1.398(9) . ?
C19 C24 1.492(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(8) . ?
C21 C22 1.400(8) . ?
C21 C25 1.474(8) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C32 1.516(9) 3_565 ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.518(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29 0.9500 . ?
C29 C30 1.475(7) . ?
C30 C31 1.381(8) 2_665 ?
C30 C31 1.422(8) . ?
C31 C30 1.381(8) 3_565 ?
C31 H31 0.9500 . ?
C32 C26 1.516(9) 2_665 ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
N1 C8 1.259(9) . ?
N1 C15 1.480(8) . ?
N2 C9 1.276(9) . ?
N2 C16 1.460(8) 2_655 ?
N3 C7 1.265(8) . ?
N3 C13 1.460(8) . ?
N4 C12 1.263(8) . ?
N4 C14 1.470(8) . ?
C1 C2 1.385(9) . ?
C1 C6 1.397(9) . ?
C1 C7 1.490(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(10) . ?
C3 C4 1.411(9) . ?
C3 C8 1.461(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(9) . ?
C5 C6 1.405(9) . ?
C5 C9 1.478(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.382(9) 3_665 ?
C10 C11 1.400(9) . ?
C11 C10 1.382(9) 2_655 ?
C11 C12 1.479(8) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.512(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.538(9) . ?
C16 N2 1.460(8) 3_665 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
Cl1 C34 1.77(2) . ?
Cl2 C34 1.761(19) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
Cl7 C33 1.742(17) . ?
Cl8 C33 1.797(18) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
Cl3 C35 1.782(14) . ?
Cl4 C35 1.787(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
Cl5 C37 1.55(3) . ?
Cl6 C37 1.55(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
Cl9 C36 1.78(3) . ?
Cl9 C36 1.60(9) 2_665 ?
Cl10 C36 1.72(3) 2_665 ?
Cl10 C36 1.72(3) 3_565 ?
Cl10 C36 1.72(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

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
C29 N5 C28 116.3(5) . . ?
C23 N6 C27 116.5(5) . . ?
C24 N7 C32 116.7(6) . . ?
C25 N8 C26 117.4(5) . . ?
C18 C17 C23 122.3(5) . . ?
C22 C17 C18 119.2(6) . . ?
C22 C17 C23 118.5(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(5) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.3(5) . . ?
C18 C19 C24 119.7(5) . . ?
C20 C19 C24 120.1(6) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(6) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C22 118.7(5) . . ?
C20 C21 C25 120.2(5) . . ?
C22 C21 C25 121.1(5) . . ?
C17 C22 C21 121.5(6) . . ?
C17 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
N6 C23 C17 123.3(6) . . ?
N6 C23 H23 118.4 . . ?
C17 C23 H23 118.4 . . ?
N7 C24 C19 121.5(6) . . ?
N7 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
N8 C25 C21 121.0(5) . . ?
N8 C25 H25 119.5 . . ?
C21 C25 H25 119.5 . . ?
N8 C26 H26A 109.8 . . ?
N8 C26 H26B 109.8 . . ?
N8 C26 C32 109.5(5) . 3_565 ?
H26A C26 H26B 108.2 . . ?
C32 C26 H26A 109.8 3_565 . ?
C32 C26 H26B 109.8 3_565 . ?
N6 C27 H27A 109.6 . . ?
N6 C27 H27B 109.6 . . ?
N6 C27 C28 110.2(4) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
N5 C28 C27 111.0(4) . . ?
N5 C28 H28A 109.4 . . ?
N5 C28 H28B 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
N5 C29 H29 118.6 . . ?
N5 C29 C30 122.9(5) . . ?
C30 C29 H29 118.6 . . ?
C31 C30 C29 121.5(5) . . ?
C31 C30 C29 119.4(5) 2_665 . ?
C31 C30 C31 119.1(5) 2_665 . ?
C30 C31 C30 120.9(5) 3_565 . ?
C30 C31 H31 119.5 3_565 . ?
C30 C31 H31 119.5 . . ?
N7 C32 C26 111.1(5) . 2_665 ?
N7 C32 H32A 109.4 . . ?
N7 C32 H32B 109.4 . . ?
C26 C32 H32A 109.4 2_665 . ?
C26 C32 H32B 109.4 2_665 . ?
H32A C32 H32B 108.0 . . ?
C8 N1 C15 116.8(6) . . ?
C9 N2 C16 116.8(5) . 2_655 ?
C7 N3 C13 116.9(6) . . ?
C12 N4 C14 117.7(5) . . ?
C2 C1 C6 119.8(6) . . ?
C2 C1 C7 118.8(6) . . ?
C6 C1 C7 121.4(6) . . ?
C1 C2 H2 119.1 . . ?
C1 C2 C3 121.8(6) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 C4 118.2(6) . . ?
C2 C3 C8 119.8(6) . . ?
C4 C3 C8 122.0(6) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.9(6) . . ?
C4 C5 C9 119.0(5) . . ?
C6 C5 C9 121.1(5) . . ?
C1 C6 C5 119.6(6) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
N3 C7 C1 123.1(6) . . ?
N3 C7 H7 118.5 . . ?
C1 C7 H7 118.5 . . ?
N1 C8 C3 123.1(6) . . ?
N1 C8 H8 118.4 . . ?
C3 C8 H8 118.4 . . ?
N2 C9 C5 122.4(5) . . ?
N2 C9 H9 118.8 . . ?
C5 C9 H9 118.8 . . ?
C11 C10 H10 119.6 . . ?
C11 C10 H10 119.6 3_665 . ?
C11 C10 C11 120.8(6) 3_665 . ?
C10 C11 C10 119.2(6) 2_655 . ?
C10 C11 C12 120.8(6) . . ?
C10 C11 C12 119.9(6) 2_655 . ?
N4 C12 C11 122.7(6) . . ?
N4 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 C14 110.7(5) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
N4 C14 C13 109.5(5) . . ?
N4 C14 H14A 109.8 . . ?
N4 C14 H14B 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
N1 C15 H15A 109.9 . . ?
N1 C15 H15B 109.9 . . ?
N1 C15 C16 109.0(5) . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
N2 C16 C15 110.2(5) 3_665 . ?
N2 C16 H16A 109.6 3_665 . ?
N2 C16 H16B 109.6 3_665 . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
Cl1 C34 H34A 109.6 . . ?
Cl1 C34 H34B 109.6 . . ?
Cl2 C34 Cl1 110.1(9) . . ?
Cl2 C34 H34A 109.6 . . ?
Cl2 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
Cl7 C33 Cl8 110.0(8) . . ?
Cl7 C33 H33A 109.7 . . ?
Cl7 C33 H33B 109.7 . . ?
Cl8 C33 H33A 109.7 . . ?
Cl8 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
Cl3 C35 Cl4 110.6(7) . . ?
Cl3 C35 H35A 109.5 . . ?
Cl3 C35 H35B 109.5 . . ?
Cl4 C35 H35A 109.5 . . ?
Cl4 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
Cl5 C37 H37A 103.9 . . ?
Cl5 C37 H37B 103.9 . . ?
Cl6 C37 Cl5 133.3(12) . . ?
Cl6 C37 H37A 103.9 . . ?
Cl6 C37 H37B 103.9 . . ?
H37A C37 H37B 105.4 . . ?
C36 Cl9 C36 38(3) 2_665 . ?
C36 Cl10 C36 38(3) 3_565 . ?
C36 Cl10 C36 38(3) 2_665 3_565 ?
C36 Cl10 C36 38(3) 2_665 . ?
Cl9 C36 H36A 108.8 . . ?
Cl9 C36 H36B 108.8 . . ?
Cl10 C36 Cl9 114(3) . . ?
Cl10 C36 H36A 108.8 . . ?
Cl10 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 C29 C30 C31 -169.7(6) . . . 2_665 ?
N5 C29 C30 C31 8.2(9) . . . . ?
N6 C27 C28 N5 -68.0(6) . . . . ?
C17 C18 C19 C20 0.2(9) . . . . ?
C17 C18 C19 C24 -179.1(5) . . . . ?
C18 C17 C22 C21 -0.2(9) . . . . ?
C18 C17 C23 N6 3.7(9) . . . . ?
C18 C19 C20 C21 -0.6(9) . . . . ?
C18 C19 C24 N7 -172.0(6) . . . . ?
C19 C20 C21 C22 0.6(9) . . . . ?
C19 C20 C21 C25 -178.8(5) . . . . ?
C20 C19 C24 N7 8.7(9) . . . . ?
C20 C21 C22 C17 -0.2(9) . . . . ?
C20 C21 C25 N8 179.0(6) . . . . ?
C22 C17 C18 C19 0.2(9) . . . . ?
C22 C17 C23 N6 -176.9(6) . . . . ?
C22 C21 C25 N8 -0.4(9) . . . . ?
C23 N6 C27 C28 125.1(6) . . . . ?
C23 C17 C18 C19 179.7(5) . . . . ?
C23 C17 C22 C21 -179.7(5) . . . . ?
C24 N7 C32 C26 120.8(6) . . . 2_665 ?
C24 C19 C20 C21 178.7(5) . . . . ?
C25 N8 C26 C32 131.0(6) . . . 3_565 ?
C25 C21 C22 C17 179.2(5) . . . . ?
C26 N8 C25 C21 178.3(5) . . . . ?
C27 N6 C23 C17 179.1(5) . . . . ?
C28 N5 C29 C30 178.5(5) . . . . ?
C29 N5 C28 C27 115.1(6) . . . . ?
C29 C30 C31 C30 -178.6(4) . . . 3_565 ?
C31 C30 C31 C30 -0.7(11) 2_665 . . 3_565 ?
C32 N7 C24 C19 -178.9(5) . . . . ?
N1 C15 C16 N2 73.2(6) . . . 3_665 ?
N3 C13 C14 N4 -64.2(7) . . . . ?
C1 C2 C3 C4 0.3(10) . . . . ?
C1 C2 C3 C8 179.8(6) . . . . ?
C2 C1 C6 C5 -1.0(9) . . . . ?
C2 C1 C7 N3 174.9(6) . . . . ?
C2 C3 C4 C5 -1.8(9) . . . . ?
C2 C3 C8 N1 174.1(7) . . . . ?
C3 C4 C5 C6 1.9(9) . . . . ?
C3 C4 C5 C9 -179.5(5) . . . . ?
C4 C3 C8 N1 -6.4(10) . . . . ?
C4 C5 C6 C1 -0.5(9) . . . . ?
C4 C5 C9 N2 168.6(6) . . . . ?
C6 C1 C2 C3 1.0(10) . . . . ?
C6 C1 C7 N3 -4.4(10) . . . . ?
C6 C5 C9 N2 -12.8(9) . . . . ?
C7 N3 C13 C14 112.3(7) . . . . ?
C7 C1 C2 C3 -178.2(6) . . . . ?
C7 C1 C6 C5 178.2(6) . . . . ?
C8 N1 C15 C16 -127.1(6) . . . . ?
C8 C3 C4 C5 178.7(6) . . . . ?
C9 C5 C6 C1 -179.0(5) . . . . ?
C10 C11 C12 N4 8.2(10) . . . . ?
C10 C11 C12 N4 -173.8(6) 2_655 . . . ?
C11 C10 C11 C10 1.1(13) 3_665 . . 2_655 ?
C11 C10 C11 C12 179.2(4) 3_665 . . . ?
C12 N4 C14 C13 134.6(6) . . . . ?
C13 N3 C7 C1 -178.0(6) . . . . ?
C14 N4 C12 C11 179.8(6) . . . . ?
C15 N1 C8 C3 -178.9(6) . . . . ?
C16 N2 C9 C5 -178.9(5) 2_655 . . . ?
C36 Cl9 C36 Cl10 51(3) 2_665 . . . ?
C36 Cl10 C36 Cl9 17(5) 3_565 . . . ?
C36 Cl10 C36 Cl9 -47(5) 2_665 . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2_CC1_10_CCl4
_database_code_depnum_ccdc_archive 'CCDC 1575912'
_audit_update_record             
;
2017-09-21 deposited with the CCDC.
2018-03-13 downloaded from the CCDC.
;
_audit_creation_date             2016-03-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C48 H48 N12), 10(C1 Cl4)'
_chemical_formula_sum            'C106 H96 Cl40 N24'
_chemical_formula_weight         3124.06
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      cubic
_space_group_IT_number           196
_space_group_name_H-M_alt        'F 2 3'
_space_group_name_Hall           'F 2 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'

_cell_length_a                   24.3478(5)
_cell_length_b                   24.3478(5)
_cell_length_c                   24.3478(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14433.7(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.04
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0991 before and 0.0657 after correction.
The Ratio of minimum to maximum transmission is 0.5799.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             6320
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            36034
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.427
_diffrn_reflns_theta_min         1.673
_diffrn_ambient_temperature      100.15
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                2404
_reflns_number_total             2780
_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       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_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    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 1028 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.14(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2780
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.046
_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)+(0.0970P)²+4.7650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1428
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.459(4) 0.541(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Others
 Sof(Cl5B)=Sof(Cl5C)=0.5*(1-FVAR(2))
 Sof(Cl5A)=FVAR(1)
 Sof(Cl7B)=0.96667*(1-FVAR(3))
 Sof(Cl7A)=0.96667*FVAR(3)
 Fixed Sof: Cl4(0.33333) Cl6(0.33333) Cl7C(0.03333)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C4(H4A,H4B)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C1(H1), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.54672(15) 0.03613(15) 0.72804(13) 0.0512(8) Uani 1 1 d . . . . .
C5 C 0.55498(16) 0.13203(17) 0.61377(17) 0.0497(9) Uani 1 1 d . . . . .
H5 H 0.5241 0.1540 0.6231 0.060 Uiso 1 1 calc R . . . .
C6 C 0.56802(17) 0.08664(17) 0.64576(18) 0.0522(9) Uani 1 1 d . . . . .
C7 C 0.53444(18) 0.07437(17) 0.69435(18) 0.0519(9) Uani 1 1 d . . . . .
H7 H 0.5024 0.0957 0.7009 0.062 Uiso 1 1 calc R . . . .
C8 C 0.51058(19) 0.02940(18) 0.77527(17) 0.0551(10) Uani 1 1 d . . . . .
H8A H 0.4795 0.0554 0.7729 0.066 Uiso 1 1 calc R . . . .
H8B H 0.5310 0.0369 0.8096 0.066 Uiso 1 1 calc R . . . .
N1 N 0.52044(15) 0.20170(19) 0.7873(2) 0.0658(10) Uani 1 1 d . . . . .
C1 C 0.63543(18) 0.1949(2) 0.88248(19) 0.0566(9) Uani 1 1 d . . . . .
H1 H 0.6263 0.2260 0.9042 0.068 Uiso 1 1 calc R . . . .
C2 C 0.60377(18) 0.18163(18) 0.83771(19) 0.0553(10) Uani 1 1 d . . . . .
C3 C 0.55560(17) 0.2157(2) 0.8239(2) 0.0591(10) Uani 1 1 d . . . . .
H3 H 0.5504 0.2494 0.8429 0.071 Uiso 1 1 calc R . . . .
C4 C 0.47461(18) 0.2393(3) 0.7793(2) 0.0724(14) Uani 1 1 d . . . . .
H4A H 0.4778 0.2704 0.8053 0.087 Uiso 1 1 calc R . . . .
H4B H 0.4396 0.2200 0.7869 0.087 Uiso 1 1 calc R . . . .
Cl4 Cl 0.4685(4) 0.0479(7) 0.9294(3) 0.194(6) Uani 0.3333 1 d . . . . .
Cl5A Cl 0.3746(2) 0.04424(14) 0.86855(18) 0.086(2) Uani 0.66(2) 1 d . . . . .
Cl5B Cl 0.3661(7) 0.0697(15) 0.8556(7) 0.157(11) Uani 0.169(11) 1 d . . . . .
Cl5C Cl 0.3973(6) 0.0280(12) 0.8861(12) 0.103(7) Uani 0.169(11) 1 d . . . . .
C11 C 0.4112(2) 0.0888(2) 0.9112(2) 0.0666(19) Uani 1 3 d S T P . .
Cl6 Cl 0.3100(4) 0.2268(3) 0.6740(4) 0.145(3) Uani 0.3333 1 d . . . . .
Cl7A Cl 0.37481(17) 0.1387(2) 0.7171(2) 0.118(3) Uani 0.561(9) 1 d . . . . .
Cl7B Cl 0.3880(2) 0.1021(4) 0.6828(3) 0.129(3) Uani 0.406(9) 1 d . . . . .
Cl7C Cl 0.3863(5) 0.1137(5) 0.6137(5) 0.094(7) Uani 0.1 3 d S T P . .
C12 C 0.3409(4) 0.1591(4) 0.6591(4) 0.100(3) Uani 1 3 d S T P . .
Cl2 Cl 0.70812(7) 0.29188(7) 0.79188(7) 0.0987(8) Uani 1 3 d S T P . .
C10 C 0.7500 0.2500 0.7500 0.086(5) Uani 1 12 d S T P . .
Cl1 Cl 0.45791(6) 0.04209(6) 0.54209(6) 0.0958(8) Uani 1 3 d S T P . .
C9 C 0.5000 0.0000 0.5000 0.077(5) Uani 1 12 d S T P . .


_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
N2 C7 1.276(6) . ?
N2 C8 1.457(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(6) . ?
C5 C6 1.395(6) 45_545 ?
C6 C5 1.395(6) 17_545 ?
C6 C7 1.469(6) . ?
C7 H7 0.9500 . ?
C8 C8 1.522(9) 2_655 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N1 C3 1.281(6) . ?
N1 C4 1.456(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.417(7) 35_566 ?
C1 C2 1.374(7) . ?
C2 C1 1.417(7) 44_646 ?
C2 C3 1.476(6) . ?
C3 H3 0.9500 . ?
C4 C4 1.521(11) 16_556 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
Cl4 Cl4 1.169(13) 36_565 ?
Cl4 Cl4 1.169(13) 42_456 ?
Cl4 Cl5A 2.452(15) 36_565 ?
Cl4 Cl5C 2.09(2) . ?
Cl4 Cl5C 1.79(3) 36_565 ?
Cl4 C11 1.770(12) . ?
Cl5A Cl4 2.452(15) 42_456 ?
Cl5A Cl5B 0.73(3) . ?
Cl5A Cl5C 0.80(3) . ?
Cl5A C11 1.746(5) . ?
Cl5B Cl5B 2.41(5) 36_565 ?
Cl5B Cl5B 2.41(5) 42_456 ?
Cl5B Cl5C 1.47(6) . ?
Cl5B C11 1.804(16) . ?
Cl5C Cl4 1.79(3) 42_456 ?
Cl5C C11 1.637(18) . ?
C11 Cl4 1.770(12) 42_456 ?
C11 Cl4 1.770(12) 36_565 ?
C11 Cl5A 1.746(5) 42_456 ?
C11 Cl5A 1.746(5) 36_565 ?
C11 Cl5B 1.804(16) 36_565 ?
C11 Cl5B 1.804(16) 42_456 ?
C11 Cl5C 1.637(18) 42_456 ?
C11 Cl5C 1.637(18) 36_565 ?
Cl6 Cl6 1.615(14) 46_546 ?
Cl6 Cl6 1.615(14) 19_655 ?
Cl6 Cl7A 1.741(11) 46_546 ?
Cl6 C12 1.847(16) . ?
Cl7A Cl6 1.741(11) 19_655 ?
Cl7A Cl7B 1.263(8) . ?
Cl7A C12 1.710(3) . ?
Cl7B Cl7C 1.707(12) . ?
Cl7B C12 1.891(12) . ?
Cl7C Cl7B 1.707(12) 19_655 ?
Cl7C Cl7B 1.707(12) 46_546 ?
Cl7C C12 1.92(3) . ?
C12 Cl6 1.847(16) 19_655 ?
C12 Cl6 1.847(16) 46_546 ?
C12 Cl7A 1.710(3) 19_655 ?
C12 Cl7A 1.710(3) 46_546 ?
C12 Cl7B 1.891(12) 46_546 ?
C12 Cl7B 1.891(12) 19_655 ?
Cl2 C10 1.766(3) . ?
C10 Cl2 1.766(3) 27_656 ?
C10 Cl2 1.766(3) 38_655 ?
C10 Cl2 1.766(3) 16_556 ?
Cl1 C9 1.775(3) . ?
C9 Cl1 1.775(3) 3_656 ?
C9 Cl1 1.775(3) 2_655 ?
C9 Cl1 1.775(3) 4_556 ?

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
C7 N2 C8 116.6(4) . . ?
C6 C5 H5 119.6 . . ?
C6 C5 H5 119.6 45_545 . ?
C6 C5 C6 120.8(5) . 45_545 ?
C5 C6 C5 119.2(5) . 17_545 ?
C5 C6 C7 119.1(4) . . ?
C5 C6 C7 121.7(4) 17_545 . ?
N2 C7 C6 122.4(4) . . ?
N2 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
N2 C8 C8 108.1(3) . 2_655 ?
N2 C8 H8A 110.1 . . ?
N2 C8 H8B 110.1 . . ?
C8 C8 H8A 110.1 2_655 . ?
C8 C8 H8B 110.1 2_655 . ?
H8A C8 H8B 108.4 . . ?
C3 N1 C4 115.9(5) . . ?
C2 C1 H1 120.0 35_566 . ?
C2 C1 H1 120.0 . . ?
C2 C1 C2 120.1(5) . 35_566 ?
C1 C2 C1 119.9(5) . 44_646 ?
C1 C2 C3 119.7(4) . . ?
C1 C2 C3 120.4(4) 44_646 . ?
N1 C3 C2 122.7(5) . . ?
N1 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
N1 C4 C4 109.9(4) . 16_556 ?
N1 C4 H4A 109.7 . . ?
N1 C4 H4B 109.7 . . ?
C4 C4 H4A 109.7 16_556 . ?
C4 C4 H4B 109.7 16_556 . ?
H4A C4 H4B 108.2 . . ?
Cl4 Cl4 Cl4 60.000(3) 36_565 42_456 ?
Cl4 Cl4 Cl5A 115.9(3) 42_456 36_565 ?
Cl4 Cl4 Cl5A 90.5(10) 36_565 36_565 ?
Cl4 Cl4 Cl5C 58.9(15) 42_456 . ?
Cl4 Cl4 Cl5C 87.0(14) 36_565 36_565 ?
Cl4 Cl4 Cl5C 103.7(12) 36_565 . ?
Cl4 Cl4 Cl5C 123.5(11) 42_456 36_565 ?
Cl4 Cl4 C11 70.7(2) 36_565 . ?
Cl4 Cl4 C11 70.7(2) 42_456 . ?
Cl5C Cl4 Cl5A 12.4(8) 36_565 36_565 ?
Cl5C Cl4 Cl5A 79.2(10) . 36_565 ?
Cl5C Cl4 Cl5C 91.6(18) 36_565 . ?
C11 Cl4 Cl5A 45.4(3) . 36_565 ?
C11 Cl4 Cl5C 54.8(10) . 36_565 ?
C11 Cl4 Cl5C 49.4(8) . . ?
Cl5B Cl5A Cl4 128.5(17) . 42_456 ?
Cl5B Cl5A Cl5C 148(2) . . ?
Cl5B Cl5A C11 82.6(17) . . ?
Cl5C Cl5A Cl4 28.6(12) . 42_456 ?
Cl5C Cl5A C11 68.8(14) . . ?
C11 Cl5A Cl4 46.2(4) . 42_456 ?
Cl5A Cl5B Cl5B 104.9(13) . 42_456 ?
Cl5A Cl5B Cl5B 115(2) . 36_565 ?
Cl5A Cl5B Cl5C 16.8(9) . . ?
Cl5A Cl5B C11 73.8(11) . . ?
Cl5B Cl5B Cl5B 60.000(2) 36_565 42_456 ?
Cl5C Cl5B Cl5B 97.0(10) . 42_456 ?
Cl5C Cl5B Cl5B 97.7(15) . 36_565 ?
Cl5C Cl5B C11 59.0(8) . . ?
C11 Cl5B Cl5B 48.1(8) . 42_456 ?
C11 Cl5B Cl5B 48.1(8) . 36_565 ?
Cl4 Cl5C Cl4 34.1(5) 42_456 . ?
Cl5A Cl5C Cl4 139.0(18) . 42_456 ?
Cl5A Cl5C Cl4 137(2) . . ?
Cl5A Cl5C Cl5B 15.2(12) . . ?
Cl5A Cl5C C11 84(2) . . ?
Cl5B Cl5C Cl4 122(2) . . ?
Cl5B Cl5C Cl4 130.2(17) . 42_456 ?
Cl5B Cl5C C11 71(2) . . ?
C11 Cl5C Cl4 55.2(6) . . ?
C11 Cl5C Cl4 62.0(7) . 42_456 ?
Cl4 C11 Cl4 38.6(5) 36_565 42_456 ?
Cl4 C11 Cl4 38.6(5) 42_456 . ?
Cl4 C11 Cl4 38.6(5) 36_565 . ?
Cl4 C11 Cl5B 111.8(13) . 36_565 ?
Cl4 C11 Cl5B 121.5(9) . . ?
Cl4 C11 Cl5B 150.4(13) 42_456 36_565 ?
Cl4 C11 Cl5B 111.8(13) 36_565 42_456 ?
Cl4 C11 Cl5B 121.5(9) 36_565 36_565 ?
Cl4 C11 Cl5B 150.4(13) 36_565 . ?
Cl4 C11 Cl5B 150.4(13) . 42_456 ?
Cl4 C11 Cl5B 111.8(13) 42_456 . ?
Cl4 C11 Cl5B 121.5(9) 42_456 42_456 ?
Cl5A C11 Cl4 101.6(6) 36_565 36_565 ?
Cl5A C11 Cl4 101.6(6) 42_456 42_456 ?
Cl5A C11 Cl4 126.9(5) 36_565 42_456 ?
Cl5A C11 Cl4 88.4(6) 42_456 36_565 ?
Cl5A C11 Cl4 88.4(6) . 42_456 ?
Cl5A C11 Cl4 126.9(5) . 36_565 ?
Cl5A C11 Cl4 88.4(6) 36_565 . ?
Cl5A C11 Cl4 126.9(5) 42_456 . ?
Cl5A C11 Cl4 101.6(6) . . ?
Cl5A C11 Cl5A 112.5(3) 36_565 42_456 ?
Cl5A C11 Cl5A 112.5(3) 36_565 . ?
Cl5A C11 Cl5A 112.5(3) 42_456 . ?
Cl5A C11 Cl5B 103.7(6) 42_456 . ?
Cl5A C11 Cl5B 103.6(6) . 36_565 ?
Cl5A C11 Cl5B 23.5(11) 42_456 42_456 ?
Cl5A C11 Cl5B 23.5(11) . . ?
Cl5A C11 Cl5B 103.6(6) 36_565 42_456 ?
Cl5A C11 Cl5B 23.5(11) 36_565 36_565 ?
Cl5A C11 Cl5B 98.5(12) . 42_456 ?
Cl5A C11 Cl5B 98.5(12) 42_456 36_565 ?
Cl5A C11 Cl5B 98.5(12) 36_565 . ?
Cl5B C11 Cl5B 83.9(16) 36_565 42_456 ?
Cl5B C11 Cl5B 83.9(16) . 36_565 ?
Cl5B C11 Cl5B 83.9(16) . 42_456 ?
Cl5C C11 Cl4 75.4(12) 42_456 42_456 ?
Cl5C C11 Cl4 75.4(12) 36_565 36_565 ?
Cl5C C11 Cl4 100.6(14) 42_456 . ?
Cl5C C11 Cl4 100.6(14) 36_565 42_456 ?
Cl5C C11 Cl4 63.2(14) 42_456 36_565 ?
Cl5C C11 Cl4 100.6(14) . 36_565 ?
Cl5C C11 Cl4 75.4(12) . . ?
Cl5C C11 Cl4 63.2(14) . 42_456 ?
Cl5C C11 Cl4 63.2(14) 36_565 . ?
Cl5C C11 Cl5A 124.8(5) 42_456 36_565 ?
Cl5C C11 Cl5A 27.2(12) . . ?
Cl5C C11 Cl5A 27.2(12) 36_565 36_565 ?
Cl5C C11 Cl5A 124.8(5) 36_565 . ?
Cl5C C11 Cl5A 27.2(12) 42_456 42_456 ?
Cl5C C11 Cl5A 124.8(5) . 42_456 ?
Cl5C C11 Cl5A 118.4(9) 42_456 . ?
Cl5C C11 Cl5A 118.4(9) 36_565 42_456 ?
Cl5C C11 Cl5A 118.4(9) . 36_565 ?
Cl5C C11 Cl5B 50(2) 42_456 42_456 ?
Cl5C C11 Cl5B 50(2) 36_565 36_565 ?
Cl5C C11 Cl5B 120.4(15) . 36_565 ?
Cl5C C11 Cl5B 119.4(10) 36_565 . ?
Cl5C C11 Cl5B 119.4(10) 42_456 36_565 ?
Cl5C C11 Cl5B 120.4(15) 42_456 . ?
Cl5C C11 Cl5B 120.4(15) 36_565 42_456 ?
Cl5C C11 Cl5B 50(2) . . ?
Cl5C C11 Cl5B 119.4(10) . 42_456 ?
Cl5C C11 Cl5C 116.6(8) 42_456 . ?
Cl5C C11 Cl5C 116.6(8) 36_565 . ?
Cl5C C11 Cl5C 116.6(8) 36_565 42_456 ?
Cl6 Cl6 Cl6 59.998(3) 46_546 19_655 ?
Cl6 Cl6 Cl7A 117.1(4) 46_546 46_546 ?
Cl6 Cl6 Cl7A 107.1(6) 19_655 46_546 ?
Cl6 Cl6 C12 64.1(3) 19_655 . ?
Cl6 Cl6 C12 64.1(3) 46_546 . ?
Cl7A Cl6 C12 56.9(4) 46_546 . ?
Cl7B Cl7A Cl6 140.3(5) . 19_655 ?
Cl7B Cl7A C12 77.4(6) . . ?
C12 Cl7A Cl6 64.7(6) . 19_655 ?
Cl7A Cl7B Cl7C 122.0(9) . . ?
Cl7A Cl7B C12 62.0(5) . . ?
Cl7C Cl7B C12 64.1(8) . . ?
Cl7B Cl7C Cl7B 100.5(9) 46_546 . ?
Cl7B Cl7C Cl7B 100.5(9) 46_546 19_655 ?
Cl7B Cl7C Cl7B 100.5(9) 19_655 . ?
Cl7B Cl7C C12 62.6(7) 46_546 . ?
Cl7B Cl7C C12 62.6(7) 19_655 . ?
Cl7B Cl7C C12 62.6(7) . . ?
Cl6 C12 Cl6 51.8(6) 19_655 46_546 ?
Cl6 C12 Cl6 51.8(6) 19_655 . ?
Cl6 C12 Cl6 51.8(6) 46_546 . ?
Cl6 C12 Cl7B 147.4(6) 46_546 46_546 ?
Cl6 C12 Cl7B 98.4(4) 46_546 19_655 ?
Cl6 C12 Cl7B 147.4(6) 19_655 19_655 ?
Cl6 C12 Cl7B 124.1(5) 46_546 . ?
Cl6 C12 Cl7B 124.1(5) 19_655 46_546 ?
Cl6 C12 Cl7B 147.4(6) . . ?
Cl6 C12 Cl7B 98.4(4) . 46_546 ?
Cl6 C12 Cl7B 98.4(4) 19_655 . ?
Cl6 C12 Cl7B 124.1(5) . 19_655 ?
Cl6 C12 Cl7C 149.7(4) 19_655 . ?
Cl6 C12 Cl7C 149.7(4) . . ?
Cl6 C12 Cl7C 149.7(4) 46_546 . ?
Cl7A C12 Cl6 98.7(7) 46_546 19_655 ?
Cl7A C12 Cl6 107.2(7) 46_546 46_546 ?
Cl7A C12 Cl6 98.7(7) 19_655 . ?
Cl7A C12 Cl6 98.7(7) . 46_546 ?
Cl7A C12 Cl6 107.2(7) . . ?
Cl7A C12 Cl6 58.5(4) 46_546 . ?
Cl7A C12 Cl6 107.2(7) 19_655 19_655 ?
Cl7A C12 Cl6 58.5(4) . 19_655 ?
Cl7A C12 Cl6 58.5(4) 19_655 46_546 ?
Cl7A C12 Cl7A 119.91(6) . 46_546 ?
Cl7A C12 Cl7A 119.91(6) 19_655 46_546 ?
Cl7A C12 Cl7A 119.92(6) . 19_655 ?
Cl7A C12 Cl7B 103.6(5) . 46_546 ?
Cl7A C12 Cl7B 103.6(5) 46_546 19_655 ?
Cl7A C12 Cl7B 103.6(5) 19_655 . ?
Cl7A C12 Cl7B 125.2(6) 19_655 46_546 ?
Cl7A C12 Cl7B 40.7(3) . . ?
Cl7A C12 Cl7B 40.7(3) 46_546 46_546 ?
Cl7A C12 Cl7B 40.7(3) 19_655 19_655 ?
Cl7A C12 Cl7B 125.2(6) 46_546 . ?
Cl7A C12 Cl7B 125.2(6) . 19_655 ?
Cl7A C12 Cl7C 91.7(6) 19_655 . ?
Cl7A C12 Cl7C 91.7(6) . . ?
Cl7A C12 Cl7C 91.7(6) 46_546 . ?
Cl7B C12 Cl7B 87.9(7) 19_655 46_546 ?
Cl7B C12 Cl7B 87.9(7) . 19_655 ?
Cl7B C12 Cl7B 87.9(7) . 46_546 ?
Cl7B C12 Cl7C 53.3(5) . . ?
Cl7B C12 Cl7C 53.3(5) 19_655 . ?
Cl7B C12 Cl7C 53.3(5) 46_546 . ?
Cl2 C10 Cl2 109.5 . 38_655 ?
Cl2 C10 Cl2 109.471(1) 16_556 27_656 ?
Cl2 C10 Cl2 109.471(1) . 27_656 ?
Cl2 C10 Cl2 109.471(1) 27_656 38_655 ?
Cl2 C10 Cl2 109.5 . 16_556 ?
Cl2 C10 Cl2 109.5 16_556 38_655 ?
Cl1 C9 Cl1 109.471(1) 4_556 3_656 ?
Cl1 C9 Cl1 109.5 3_656 . ?
Cl1 C9 Cl1 109.5 4_556 . ?
Cl1 C9 Cl1 109.5 4_556 2_655 ?
Cl1 C9 Cl1 109.5 2_655 . ?
Cl1 C9 Cl1 109.5 3_656 2_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C6 C7 N2 3.7(6) 17_545 . . . ?
C5 C6 C7 N2 -174.1(4) . . . . ?
C6 C5 C6 C5 0.7(8) 45_545 . . 17_545 ?
C6 C5 C6 C7 178.5(3) 45_545 . . . ?
C7 N2 C8 C8 123.4(5) . . . 2_655 ?
C8 N2 C7 C6 178.4(4) . . . . ?
C1 C2 C3 N1 -170.7(5) . . . . ?
C1 C2 C3 N1 9.3(7) 44_646 . . . ?
C2 C1 C2 C1 -0.3(9) 35_566 . . 44_646 ?
C2 C1 C2 C3 179.7(3) 35_566 . . . ?
C3 N1 C4 C4 119.2(6) . . . 16_556 ?
C4 N1 C3 C2 178.7(4) . . . . ?
Cl4 Cl4 C11 Cl4 -63.98(10) 36_565 . . 42_456 ?
Cl4 Cl4 C11 Cl4 63.98(10) 42_456 . . 36_565 ?
Cl4 Cl4 C11 Cl5A 58(2) 42_456 . . 42_456 ?
Cl4 Cl4 C11 Cl5A -72.4(15) 42_456 . . . ?
Cl4 Cl4 C11 Cl5A -136.4(15) 36_565 . . . ?
Cl4 Cl4 C11 Cl5A 174.9(16) 42_456 . . 36_565 ?
Cl4 Cl4 C11 Cl5A -6(2) 36_565 . . 42_456 ?
Cl4 Cl4 C11 Cl5A 110.9(15) 36_565 . . 36_565 ?
Cl4 Cl4 C11 Cl5B 59(3) 42_456 . . 42_456 ?
Cl4 Cl4 C11 Cl5B -150.0(18) 36_565 . . . ?
Cl4 Cl4 C11 Cl5B 177.6(15) 42_456 . . 36_565 ?
Cl4 Cl4 C11 Cl5B -4(3) 36_565 . . 42_456 ?
Cl4 Cl4 C11 Cl5B -86.0(19) 42_456 . . . ?
Cl4 Cl4 C11 Cl5B 113.6(15) 36_565 . . 36_565 ?
Cl4 Cl4 C11 Cl5C -65.1(18) 42_456 . . . ?
Cl4 Cl4 C11 Cl5C -14.2(17) 36_565 . . 42_456 ?
Cl4 Cl4 C11 Cl5C 100.4(17) 36_565 . . 36_565 ?
Cl4 Cl4 C11 Cl5C 49.8(17) 42_456 . . 42_456 ?
Cl4 Cl4 C11 Cl5C -129.1(18) 36_565 . . . ?
Cl4 Cl4 C11 Cl5C 164.3(18) 42_456 . . 36_565 ?
Cl4 Cl5A Cl5B Cl5B 32(3) 42_456 . . 36_565 ?
Cl4 Cl5A Cl5B Cl5B -31(3) 42_456 . . 42_456 ?
Cl4 Cl5A Cl5B Cl5C 32(3) 42_456 . . . ?
Cl4 Cl5A Cl5B C11 5.7(15) 42_456 . . . ?
Cl4 Cl5A Cl5C Cl4 -52(2) 42_456 . . . ?
Cl4 Cl5A Cl5C Cl5B -61(5) 42_456 . . . ?
Cl4 Cl5A Cl5C C11 -33(3) 42_456 . . . ?
Cl4 Cl5A C11 Cl4 36.5(5) 42_456 . . . ?
Cl4 Cl5A C11 Cl4 4.0(12) 42_456 . . 36_565 ?
Cl4 Cl5A C11 Cl5A -102.0(6) 42_456 . . 42_456 ?
Cl4 Cl5A C11 Cl5A 129.7(7) 42_456 . . 36_565 ?
Cl4 Cl5A C11 Cl5B 152.7(14) 42_456 . . 36_565 ?
Cl4 Cl5A C11 Cl5B -121.7(9) 42_456 . . 42_456 ?
Cl4 Cl5A C11 Cl5B -173.8(16) 42_456 . . . ?
Cl4 Cl5A C11 Cl5C 101.8(18) 42_456 . . 36_565 ?
Cl4 Cl5A C11 Cl5C -72.4(15) 42_456 . . 42_456 ?
Cl4 Cl5A C11 Cl5C 21.0(18) 42_456 . . . ?
Cl4 Cl5C C11 Cl4 -39.3(5) . . . 42_456 ?
Cl4 Cl5C C11 Cl4 39.3(5) 42_456 . . . ?
Cl4 Cl5C C11 Cl4 9.9(11) 42_456 . . 36_565 ?
Cl4 Cl5C C11 Cl4 -29.5(10) . . . 36_565 ?
Cl4 Cl5C C11 Cl5A 119.4(10) 42_456 . . 36_565 ?
Cl4 Cl5C C11 Cl5A -156.4(17) 42_456 . . . ?
Cl4 Cl5C C11 Cl5A -125.0(11) . . . 42_456 ?
Cl4 Cl5C C11 Cl5A 80.0(11) . . . 36_565 ?
Cl4 Cl5C C11 Cl5A -85.6(12) 42_456 . . 42_456 ?
Cl4 Cl5C C11 Cl5A 164.3(18) . . . . ?
Cl4 Cl5C C11 Cl5B -163.9(14) 42_456 . . . ?
Cl4 Cl5C C11 Cl5B -152.2(11) . . . 42_456 ?
Cl4 Cl5C C11 Cl5B -112.8(11) 42_456 . . 42_456 ?
Cl4 Cl5C C11 Cl5B 146.4(14) 42_456 . . 36_565 ?
Cl4 Cl5C C11 Cl5B 107.0(12) . . . 36_565 ?
Cl4 Cl5C C11 Cl5B 156.7(15) . . . . ?
Cl4 Cl5C C11 Cl5C 89(2) 42_456 . . 36_565 ?
Cl4 Cl5C C11 Cl5C -55(2) 42_456 . . 42_456 ?
Cl4 Cl5C C11 Cl5C 49(2) . . . 36_565 ?
Cl4 Cl5C C11 Cl5C -94.7(19) . . . 42_456 ?
Cl5A Cl4 C11 Cl4 -110.9(15) 36_565 . . 36_565 ?
Cl5A Cl4 C11 Cl4 -174.9(16) 36_565 . . 42_456 ?
Cl5A Cl4 C11 Cl5A -117.3(5) 36_565 . . 42_456 ?
Cl5A Cl4 C11 Cl5A 112.7(2) 36_565 . . . ?
Cl5A Cl4 C11 Cl5B 2.7(6) 36_565 . . 36_565 ?
Cl5A Cl4 C11 Cl5B -115.4(16) 36_565 . . 42_456 ?
Cl5A Cl4 C11 Cl5B 99.0(13) 36_565 . . . ?
Cl5A Cl4 C11 Cl5C 119.9(11) 36_565 . . . ?
Cl5A Cl4 C11 Cl5C -10.6(6) 36_565 . . 36_565 ?
Cl5A Cl4 C11 Cl5C -125.1(6) 36_565 . . 42_456 ?
Cl5A Cl5B Cl5C Cl4 -131(4) . . . 42_456 ?
Cl5A Cl5B Cl5C Cl4 -172(4) . . . . ?
Cl5A Cl5B Cl5C C11 -150(3) . . . . ?
Cl5A Cl5B C11 Cl4 -6.7(17) . . . 42_456 ?
Cl5A Cl5B C11 Cl4 -4(3) . . . 36_565 ?
Cl5A Cl5B C11 Cl4 35(2) . . . . ?
Cl5A Cl5B C11 Cl5A -115.4(13) . . . 42_456 ?
Cl5A Cl5B C11 Cl5A 128.8(15) . . . 36_565 ?
Cl5A Cl5B C11 Cl5B -128.3(17) . . . 42_456 ?
Cl5A Cl5B C11 Cl5B 147(2) . . . 36_565 ?
Cl5A Cl5B C11 Cl5C 110.2(18) . . . 36_565 ?
Cl5A Cl5B C11 Cl5C 8.7(10) . . . . ?
Cl5A Cl5B C11 Cl5C -92.1(15) . . . 42_456 ?
Cl5A Cl5C C11 Cl4 156.4(17) . . . 42_456 ?
Cl5A Cl5C C11 Cl4 -164.3(18) . . . . ?
Cl5A Cl5C C11 Cl4 166.2(16) . . . 36_565 ?
Cl5A Cl5C C11 Cl5A -84.3(13) . . . 36_565 ?
Cl5A Cl5C C11 Cl5A 71(2) . . . 42_456 ?
Cl5A Cl5C C11 Cl5B -57(2) . . . 36_565 ?
Cl5A Cl5C C11 Cl5B -7.6(11) . . . . ?
Cl5A Cl5C C11 Cl5B 44(2) . . . 42_456 ?
Cl5A Cl5C C11 Cl5C -115.0(13) . . . 36_565 ?
Cl5A Cl5C C11 Cl5C 101(3) . . . 42_456 ?
Cl5B Cl5A Cl5C Cl4 61(5) . . . 42_456 ?
Cl5B Cl5A Cl5C Cl4 10(5) . . . . ?
Cl5B Cl5A Cl5C C11 28(3) . . . . ?
Cl5B Cl5A C11 Cl4 177.7(18) . . . 36_565 ?
Cl5B Cl5A C11 Cl4 173.8(16) . . . 42_456 ?
Cl5B Cl5A C11 Cl4 -149.7(16) . . . . ?
Cl5B Cl5A C11 Cl5A -56.6(17) . . . 36_565 ?
Cl5B Cl5A C11 Cl5A 71.8(16) . . . 42_456 ?
Cl5B Cl5A C11 Cl5B -34(3) . . . 36_565 ?
Cl5B Cl5A C11 Cl5B 52.1(16) . . . 42_456 ?
Cl5B Cl5A C11 Cl5C -84(2) . . . 36_565 ?
Cl5B Cl5A C11 Cl5C -165.3(19) . . . . ?
Cl5B Cl5A C11 Cl5C 101(2) . . . 42_456 ?
Cl5B Cl5B Cl5C Cl4 -12(3) 42_456 . . 42_456 ?
Cl5B Cl5B Cl5C Cl4 -53(2) 42_456 . . . ?
Cl5B Cl5B Cl5C Cl4 48(3) 36_565 . . 42_456 ?
Cl5B Cl5B Cl5C Cl4 7(2) 36_565 . . . ?
Cl5B Cl5B Cl5C Cl5A 180(100) 36_565 . . . ?
Cl5B Cl5B Cl5C Cl5A 119(3) 42_456 . . . ?
Cl5B Cl5B Cl5C C11 -30.8(11) 42_456 . . . ?
Cl5B Cl5B Cl5C C11 29.8(10) 36_565 . . . ?
Cl5B Cl5B C11 Cl4 -151.0(15) 36_565 . . 36_565 ?
Cl5B Cl5B C11 Cl4 163.7(10) 42_456 . . . ?
Cl5B Cl5B C11 Cl4 124.6(15) 42_456 . . 36_565 ?
Cl5B Cl5B C11 Cl4 -154.0(12) 36_565 . . 42_456 ?
Cl5B Cl5B C11 Cl4 121.6(6) 42_456 . . 42_456 ?
Cl5B Cl5B C11 Cl4 -111.9(8) 36_565 . . . ?
Cl5B Cl5B C11 Cl5A 97.3(15) 36_565 . . 42_456 ?
Cl5B Cl5B C11 Cl5A -102.9(7) 42_456 . . 36_565 ?
Cl5B Cl5B C11 Cl5A 128.3(17) 42_456 . . . ?
Cl5B Cl5B C11 Cl5A 12.8(5) 42_456 . . 42_456 ?
Cl5B Cl5B C11 Cl5A -147(2) 36_565 . . . ?
Cl5B Cl5B C11 Cl5A -18.5(11) 36_565 . . 36_565 ?
Cl5B Cl5B C11 Cl5B 84.5(13) 36_565 . . 42_456 ?
Cl5B Cl5B C11 Cl5B -84.5(13) 42_456 . . 36_565 ?
Cl5B Cl5B C11 Cl5C 137.0(14) 42_456 . . . ?
Cl5B Cl5B C11 Cl5C 120.6(17) 36_565 . . 42_456 ?
Cl5B Cl5B C11 Cl5C -121.5(15) 42_456 . . 36_565 ?
Cl5B Cl5B C11 Cl5C 36.2(10) 42_456 . . 42_456 ?
Cl5B Cl5B C11 Cl5C -37.1(19) 36_565 . . 36_565 ?
Cl5B Cl5B C11 Cl5C -139(2) 36_565 . . . ?
Cl5B Cl5C C11 Cl4 -156.7(15) . . . . ?
Cl5B Cl5C C11 Cl4 163.9(14) . . . 42_456 ?
Cl5B Cl5C C11 Cl4 173.8(14) . . . 36_565 ?
Cl5B Cl5C C11 Cl5A 78(2) . . . 42_456 ?
Cl5B Cl5C C11 Cl5A 7.6(11) . . . . ?
Cl5B Cl5C C11 Cl5A -76.7(12) . . . 36_565 ?
Cl5B Cl5C C11 Cl5B 51.1(15) . . . 42_456 ?
Cl5B Cl5C C11 Cl5B -50(2) . . . 36_565 ?
Cl5B Cl5C C11 Cl5C 109(3) . . . 42_456 ?
Cl5B Cl5C C11 Cl5C -107.4(16) . . . 36_565 ?
Cl5C Cl4 C11 Cl4 -100.4(17) 36_565 . . 36_565 ?
Cl5C Cl4 C11 Cl4 129.1(18) . . . 36_565 ?
Cl5C Cl4 C11 Cl4 65.1(18) . . . 42_456 ?
Cl5C Cl4 C11 Cl4 -164.3(18) 36_565 . . 42_456 ?
Cl5C Cl4 C11 Cl5A -7.3(11) . . . . ?
Cl5C Cl4 C11 Cl5A -106.7(6) 36_565 . . 42_456 ?
Cl5C Cl4 C11 Cl5A 123.3(6) 36_565 . . . ?
Cl5C Cl4 C11 Cl5A 10.6(6) 36_565 . . 36_565 ?
Cl5C Cl4 C11 Cl5A -119.9(11) . . . 36_565 ?
Cl5C Cl4 C11 Cl5A 122.8(12) . . . 42_456 ?
Cl5C Cl4 C11 Cl5B -21(2) . . . . ?
Cl5C Cl4 C11 Cl5B 13.3(9) 36_565 . . 36_565 ?
Cl5C Cl4 C11 Cl5B 125(2) . . . 42_456 ?
Cl5C Cl4 C11 Cl5B 109.6(15) 36_565 . . . ?
Cl5C Cl4 C11 Cl5B -104.9(17) 36_565 . . 42_456 ?
Cl5C Cl4 C11 Cl5B -117.3(14) . . . 36_565 ?
Cl5C Cl4 C11 Cl5C 130.5(9) 36_565 . . . ?
Cl5C Cl4 C11 Cl5C -130.5(9) . . . 36_565 ?
Cl5C Cl4 C11 Cl5C 114.9(6) . . . 42_456 ?
Cl5C Cl4 C11 Cl5C -114.6(3) 36_565 . . 42_456 ?
Cl5C Cl5A Cl5B Cl5B -64(3) . . . 42_456 ?
Cl5C Cl5A Cl5B Cl5B 0(4) . . . 36_565 ?
Cl5C Cl5A Cl5B C11 -27(3) . . . . ?
Cl5C Cl5A C11 Cl4 15.5(18) . . . . ?
Cl5C Cl5A C11 Cl4 -17(2) . . . 36_565 ?
Cl5C Cl5A C11 Cl4 -21.0(17) . . . 42_456 ?
Cl5C Cl5A C11 Cl5A -122.9(18) . . . 42_456 ?
Cl5C Cl5A C11 Cl5A 108.7(18) . . . 36_565 ?
Cl5C Cl5A C11 Cl5B -142.6(17) . . . 42_456 ?
Cl5C Cl5A C11 Cl5B 132(3) . . . 36_565 ?
Cl5C Cl5A C11 Cl5B 165.3(19) . . . . ?
Cl5C Cl5A C11 Cl5C -93(3) . . . 42_456 ?
Cl5C Cl5A C11 Cl5C 80.8(12) . . . 36_565 ?
Cl5C Cl5B C11 Cl4 26.7(18) . . . . ?
Cl5C Cl5B C11 Cl4 -12(2) . . . 36_565 ?
Cl5C Cl5B C11 Cl4 -15.4(14) . . . 42_456 ?
Cl5C Cl5B C11 Cl5A -124.1(11) . . . 42_456 ?
Cl5C Cl5B C11 Cl5A 120.1(13) . . . 36_565 ?
Cl5C Cl5B C11 Cl5A -8.7(10) . . . . ?
Cl5C Cl5B C11 Cl5B 139(2) . . . 36_565 ?
Cl5C Cl5B C11 Cl5B -137.0(14) . . . 42_456 ?
Cl5C Cl5B C11 Cl5C -100.8(14) . . . 42_456 ?
Cl5C Cl5B C11 Cl5C 101.5(11) . . . 36_565 ?
C11 Cl5A Cl5B Cl5B -37.2(12) . . . 42_456 ?
C11 Cl5A Cl5B Cl5B 26.2(13) . . . 36_565 ?
C11 Cl5A Cl5B Cl5C 27(3) . . . . ?
C11 Cl5A Cl5C Cl4 -18.9(18) . . . . ?
C11 Cl5A Cl5C Cl4 33(3) . . . 42_456 ?
C11 Cl5A Cl5C Cl5B -28(3) . . . . ?
C11 Cl5B Cl5C Cl4 18.7(18) . . . 42_456 ?
C11 Cl5B Cl5C Cl4 -22.4(11) . . . . ?
C11 Cl5B Cl5C Cl5A 150(3) . . . . ?
Cl6 Cl6 C12 Cl6 -67.55(19) 46_546 . . 19_655 ?
Cl6 Cl6 C12 Cl6 67.55(19) 19_655 . . 46_546 ?
Cl6 Cl6 C12 Cl7A 105.0(8) 19_655 . . 19_655 ?
Cl6 Cl6 C12 Cl7A -135.1(9) 19_655 . . 46_546 ?
Cl6 Cl6 C12 Cl7A 157.4(9) 46_546 . . 46_546 ?
Cl6 Cl6 C12 Cl7A 37.5(7) 46_546 . . 19_655 ?
Cl6 Cl6 C12 Cl7A -20.1(7) 19_655 . . . ?
Cl6 Cl6 C12 Cl7A -87.6(8) 46_546 . . . ?
Cl6 Cl6 C12 Cl7B -95.4(13) 46_546 . . . ?
Cl6 Cl6 C12 Cl7B 165.3(6) 46_546 . . 46_546 ?
Cl6 Cl6 C12 Cl7B 139.7(9) 19_655 . . 19_655 ?
Cl6 Cl6 C12 Cl7B -27.9(12) 19_655 . . . ?
Cl6 Cl6 C12 Cl7B 72.1(8) 46_546 . . 19_655 ?
Cl6 Cl6 C12 Cl7B -127.2(6) 19_655 . . 46_546 ?
Cl6 Cl6 C12 Cl7C 146.22(10) 46_546 . . . ?
Cl6 Cl6 C12 Cl7C -146.23(10) 19_655 . . . ?
Cl6 Cl7A Cl7B Cl7C 40.9(11) 19_655 . . . ?
Cl6 Cl7A Cl7B C12 17.2(8) 19_655 . . . ?
Cl6 Cl7A C12 Cl6 18.5(7) 19_655 . . . ?
Cl6 Cl7A C12 Cl6 -34.2(7) 19_655 . . 46_546 ?
Cl6 Cl7A C12 Cl7A -92.7(11) 19_655 . . 19_655 ?
Cl6 Cl7A C12 Cl7A 81.5(11) 19_655 . . 46_546 ?
Cl6 Cl7A C12 Cl7B 121.9(7) 19_655 . . 46_546 ?
Cl6 Cl7A C12 Cl7B -141.0(9) 19_655 . . 19_655 ?
Cl6 Cl7A C12 Cl7B -167.9(6) 19_655 . . . ?
Cl6 Cl7A C12 Cl7C 174.4(4) 19_655 . . . ?
Cl7A Cl6 C12 Cl6 135.1(9) 46_546 . . 19_655 ?
Cl7A Cl6 C12 Cl6 -157.4(9) 46_546 . . 46_546 ?
Cl7A Cl6 C12 Cl7A 115.0(3) 46_546 . . . ?
Cl7A Cl6 C12 Cl7A -119.9(4) 46_546 . . 19_655 ?
Cl7A Cl6 C12 Cl7B -85.2(7) 46_546 . . 19_655 ?
Cl7A Cl6 C12 Cl7B 7.9(4) 46_546 . . 46_546 ?
Cl7A Cl6 C12 Cl7B 107.2(9) 46_546 . . . ?
Cl7A Cl6 C12 Cl7C -11.1(9) 46_546 . . . ?
Cl7A Cl7B Cl7C Cl7B 28.3(9) . . . 46_546 ?
Cl7A Cl7B Cl7C Cl7B -74.6(7) . . . 19_655 ?
Cl7A Cl7B Cl7C C12 -23.2(4) . . . . ?
Cl7A Cl7B C12 Cl6 -59.5(8) . . . 46_546 ?
Cl7A Cl7B C12 Cl6 11.4(10) . . . . ?
Cl7A Cl7B C12 Cl6 -10.4(5) . . . 19_655 ?
Cl7A Cl7B C12 Cl7A 96.6(7) . . . 46_546 ?
Cl7A Cl7B C12 Cl7A -120.4(7) . . . 19_655 ?
Cl7A Cl7B C12 Cl7B -158.2(6) . . . 19_655 ?
Cl7A Cl7B C12 Cl7B 113.8(4) . . . 46_546 ?
Cl7A Cl7B C12 Cl7C 157.8(4) . . . . ?
Cl7B Cl7A C12 Cl6 167.9(6) . . . 19_655 ?
Cl7B Cl7A C12 Cl6 -173.6(5) . . . . ?
Cl7B Cl7A C12 Cl6 133.8(5) . . . 46_546 ?
Cl7B Cl7A C12 Cl7A -110.6(10) . . . 46_546 ?
Cl7B Cl7A C12 Cl7A 75.3(11) . . . 19_655 ?
Cl7B Cl7A C12 Cl7B -70.2(7) . . . 46_546 ?
Cl7B Cl7A C12 Cl7B 27.0(9) . . . 19_655 ?
Cl7B Cl7A C12 Cl7C -17.7(3) . . . . ?
Cl7C Cl7B C12 Cl6 -168.1(4) . . . 19_655 ?
Cl7C Cl7B C12 Cl6 -146.3(9) . . . . ?
Cl7C Cl7B C12 Cl6 142.7(6) . . . 46_546 ?
Cl7C Cl7B C12 Cl7A -61.2(8) . . . 46_546 ?
Cl7C Cl7B C12 Cl7A -157.8(4) . . . . ?
Cl7C Cl7B C12 Cl7A 81.8(5) . . . 19_655 ?
Cl7C Cl7B C12 Cl7B -44.0(3) . . . 46_546 ?
Cl7C Cl7B C12 Cl7B 44.0(3) . . . 19_655 ?
C12 Cl7A Cl7B Cl7C 23.7(5) . . . . ?
C12 Cl7B Cl7C Cl7B -51.4(7) . . . 19_655 ?
C12 Cl7B Cl7C Cl7B 51.4(7) . . . 46_546 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.459(4)
2 0.541(4)

####################################################################### 
# 
# 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_cc1_chcl3_150k
_database_code_depnum_ccdc_archive 'CCDC 1575914'
_audit_update_record             
;
2017-09-21 deposited with the CCDC.
2018-03-13 downloaded from the CCDC.
;
_audit_creation_date             2016-04-04
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C48 H48 N12), 11.32(C H Cl3)'
_chemical_formula_sum            'C107.33 H107.33 Cl33.97 N24'
_chemical_formula_weight         2937.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.1487(11)
_cell_length_b                   18.3913(11)
_cell_length_c                   24.7171(15)
_cell_angle_alpha                73.378(2)
_cell_angle_beta                 72.980(2)
_cell_angle_gamma                76.700(2)
_cell_volume                     7050.9(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9327
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.855
_cell_measurement_theta_min      2.344
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1000 before and 0.0786 after correction.
The Ratio of minimum to maximum transmission is 0.6476.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2994
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.197
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            117695
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.382
_diffrn_reflns_theta_min         0.886
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22595
_reflns_number_total             28822
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.530
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1707
_refine_ls_number_reflns         28822
_refine_ls_number_restraints     199
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0798
_refine_ls_restrained_S_all      1.084
_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)+(0.1374P)²+10.4733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2284
_refine_ls_wR_factor_ref         0.2512
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl16-C100 = Cl17-C100
 1.74 with sigma of 0.015
 Cl15-C99 = Cl13-C99 = Cl14-C99
 1.74 with sigma of 0.015
 Cl16-C100 = Cl17-C100 = Cl18-C100
 1.74 with sigma of 0.015
 Cl46-C108 = Cl47-C108 = Cl48-C108
 1.74 with sigma of 0.015
 Cl44-C107 = Cl43-C107 = Cl45-C107
 1.74 with sigma of 0.015
 Cl55-C113 = Cl57-C113 = Cl56-C113
 1.74 with sigma of 0.015
 Cl49-C109 = Cl54-C109 = Cl51-C109 = Cl52-C109 = Cl50-C109 = Cl53-C109
 1.74 with sigma of 0.015
 Cl21-C105 = Cl20-C105 = Cl19-C105
 1.74 with sigma of 0.015
 Cl11-C98 = Cl10-C98 = Cl9-C98 = Cl8-C98 = Cl7-C98
 1.74 with sigma of 0.015
 Cl10-C98 = Cl9-C98 = Cl12-C98 = Cl11-C98 = Cl7-C98 = Cl8-C98
 1.74 with sigma of 0.015
3. Uiso/Uaniso restraints and constraints
Uiso(Cl45) = Uiso(C107) = Uiso(Cl43) = Uiso(Cl44)
4. Rigid body (RIGU) restrains
 C109, Cl52, Cl53, Cl54, Cl49, Cl50, Cl51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl13, Cl14, Cl15, C99
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl16, Cl17, Cl18, C100
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl19, Cl20, Cl21, C105
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl22, Cl23, Cl24, C104
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl46, Cl47, Cl48, C108
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C98, Cl7, Cl9, Cl11, Cl8, Cl10, Cl12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H98A)=Sof(Cl8)=Sof(Cl10)=Sof(Cl12)=Sof(Cl16)=Sof(Cl17)=Sof(Cl18)=
 Sof(C100)=Sof(H100)=1-FVAR(1)
 Sof(H98)=Sof(Cl7)=Sof(Cl9)=Sof(Cl11)=Sof(Cl13)=Sof(Cl14)=Sof(Cl15)=Sof(C99)=
 Sof(H99)=FVAR(1)
 Sof(Cl19)=Sof(Cl20)=Sof(Cl21)=Sof(C105)=Sof(H105)=1-FVAR(2)
 Sof(Cl22)=Sof(Cl23)=Sof(Cl24)=Sof(C104)=Sof(H104)=FVAR(2)
 Sof(Cl37)=Sof(Cl38)=Sof(Cl39)=Sof(C111)=Sof(H111)=1-FVAR(3)
 Sof(Cl34)=Sof(Cl35)=Sof(Cl36)=Sof(C112)=Sof(H112)=0.5*FVAR(4)
 Sof(Cl40)=Sof(Cl41)=Sof(Cl42)=Sof(C110)=Sof(H110)=FVAR(3)
 Fixed Sof: H109(0.5) H10A(0.5) Cl52(0.5) Cl53(0.5) Cl54(0.5) Cl49(0.5)
 Cl50(0.5) Cl51(0.5) Cl43(0.25) Cl44(0.25) Cl45(0.25) C107(0.25) H107(0.25)
 Cl46(0.5) Cl47(0.5) Cl48(0.5) C108(0.5) H108(0.5) Cl55(0.25) Cl56(0.25)
 C113(0.25) H113(0.25) Cl57(0.25)
6.a Ternary CH refined with riding coordinates:
 C98(H98), C98(H98A), C109(H109), C109(H10A), C102(H102), C107(H107),
 C110(H110), C106(H106), C99(H99), C97(H97), C105(H105), C104(H104), C101(H101),
  C103(H103), C111(H111), C100(H100), C108(H108), C112(H112), C113(H113)
6.b Secondary CH2 refined with riding coordinates:
 C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B), C89(H89A,
 H89B), C90(H90A,H90B), C91(H91A,H91B), C92(H92A,H92B), C93(H93A,H93B),
 C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B), C37(H37A,H37B), C38(H38A,H38B),
  C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,
 H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B),
 C48(H48A,H48B)
6.c Aromatic/amide H refined with riding coordinates:
 C50(H50), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C59(H59),
 C61(H61), C63(H63), C64(H64), C65(H65), C66(H66), C68(H68), C70(H70), C72(H72),
  C73(H73), C74(H74), C75(H75), C77(H77), C79(H79), C81(H81), C82(H82),
 C83(H83), C84(H84), C1(H1), C3(H3), C5(H5), C7(H7), C8(H8), C9(H9), C11(H11),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C29(H29), C31(H31), C33(H33), C34(H34),
 C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 1.11289(16) 0.58128(16) 0.51061(12) 0.0348(6) Uani 1 1 d . . . . .
N2 N 1.02117(17) 0.64757(16) 0.41994(11) 0.0368(6) Uani 1 1 d . . . . .
N3 N 0.7703(2) 0.95659(17) 0.47381(14) 0.0472(7) Uani 1 1 d . . . . .
N4 N 0.7035(2) 0.98845(17) 0.59349(15) 0.0503(7) Uani 1 1 d . . . . .
N5 N 0.55234(19) 0.55884(18) 0.57639(13) 0.0441(7) Uani 1 1 d . . . . .
N6 N 0.63150(18) 0.66406(17) 0.46892(12) 0.0408(6) Uani 1 1 d . . . . .
N7 N 0.73637(16) 0.36908(15) 0.77867(13) 0.0360(6) Uani 1 1 d . . . . .
N8 N 0.91379(16) 0.37346(14) 0.74203(12) 0.0339(5) Uani 1 1 d . . . . .
N9 N 1.02775(17) 0.67082(15) 0.75926(12) 0.0368(6) Uani 1 1 d . . . . .
N10 N 0.91103(19) 0.80861(18) 0.78253(14) 0.0464(7) Uani 1 1 d . . . . .
N11 N 0.52440(19) 0.78251(19) 0.84003(15) 0.0481(7) Uani 1 1 d . . . . .
N12 N 0.45878(18) 0.66069(16) 0.81927(13) 0.0410(6) Uani 1 1 d . . . . .
C49 C 1.03273(17) 0.54884(17) 0.61053(13) 0.0304(6) Uani 1 1 d . . . . .
C50 C 0.99323(18) 0.49062(17) 0.65168(13) 0.0308(6) Uani 1 1 d . . . . .
H50 H 0.9853 0.4487 0.6398 0.037 Uiso 1 1 calc R . . . .
C51 C 0.96522(18) 0.49346(17) 0.71033(13) 0.0307(6) Uani 1 1 d . . . . .
C52 C 0.97836(18) 0.55463(17) 0.72741(13) 0.0308(6) Uani 1 1 d . . . . .
H52 H 0.9601 0.5566 0.7672 0.037 Uiso 1 1 calc R . . . .
C53 C 1.01830(18) 0.61349(17) 0.68647(13) 0.0310(6) Uani 1 1 d . . . . .
C54 C 1.04441(18) 0.61059(17) 0.62799(13) 0.0302(6) Uani 1 1 d . . . . .
H54 H 1.0703 0.6508 0.5999 0.036 Uiso 1 1 calc R . . . .
C55 C 1.06398(18) 0.54036(17) 0.54985(14) 0.0322(6) Uani 1 1 d . . . . .
H55 H 1.0463 0.5019 0.5396 0.039 Uiso 1 1 calc R . . . .
C56 C 0.92539(18) 0.43155(17) 0.75461(13) 0.0317(6) Uani 1 1 d . . . . .
H56 H 0.9078 0.4353 0.7940 0.038 Uiso 1 1 calc R . . . .
C57 C 1.03633(19) 0.67532(17) 0.70605(14) 0.0334(6) Uani 1 1 d . . . . .
H57 H 1.0547 0.7193 0.6780 0.040 Uiso 1 1 calc R . . . .
C58 C 0.7749(2) 0.8243(2) 0.76879(16) 0.0443(8) Uani 1 1 d . . . . .
C59 C 0.6949(2) 0.8077(2) 0.79348(17) 0.0449(8) Uani 1 1 d . . . . .
H59 H 0.6824 0.7745 0.8311 0.054 Uiso 1 1 calc R . . . .
C60 C 0.6331(2) 0.8394(2) 0.76341(17) 0.0437(8) Uani 1 1 d . . . . .
C61 C 0.6520(2) 0.8871(2) 0.70814(17) 0.0447(8) Uani 1 1 d . . . . .
H61 H 0.6100 0.9085 0.6875 0.054 Uiso 1 1 calc R . . . .
C62 C 0.7321(2) 0.9041(2) 0.68234(17) 0.0441(8) Uani 1 1 d . . . . .
C63 C 0.7925(2) 0.8728(2) 0.71292(17) 0.0460(8) Uani 1 1 d . . . . .
H63 H 0.8468 0.8844 0.6958 0.055 Uiso 1 1 calc R . . . .
C64 C 0.8401(2) 0.7897(2) 0.80017(17) 0.0457(8) Uani 1 1 d . . . . .
H64 H 0.8284 0.7514 0.8353 0.055 Uiso 1 1 calc R . . . .
C65 C 0.5477(2) 0.8235(2) 0.78909(18) 0.0457(8) Uani 1 1 d . . . . .
H65 H 0.5082 0.8450 0.7664 0.055 Uiso 1 1 calc R . . . .
C66 C 0.7536(2) 0.9565(2) 0.62437(18) 0.0486(9) Uani 1 1 d . . . . .
H66 H 0.8088 0.9665 0.6097 0.058 Uiso 1 1 calc R . . . .
C67 C 0.7742(2) 0.82856(19) 0.46332(14) 0.0399(7) Uani 1 1 d . . . . .
C68 C 0.7252(2) 0.7756(2) 0.46811(14) 0.0407(7) Uani 1 1 d . . . . .
H68 H 0.6668 0.7887 0.4791 0.049 Uiso 1 1 calc R . . . .
C69 C 0.7606(2) 0.70287(19) 0.45698(14) 0.0391(7) Uani 1 1 d . . . . .
C70 C 0.8461(2) 0.68460(19) 0.44145(14) 0.0390(7) Uani 1 1 d . . . . .
H70 H 0.8708 0.6357 0.4337 0.047 Uiso 1 1 calc R . . . .
C71 C 0.8963(2) 0.73701(19) 0.43705(14) 0.0394(7) Uani 1 1 d . . . . .
C72 C 0.8603(2) 0.8089(2) 0.44750(14) 0.0414(7) Uani 1 1 d . . . . .
H72 H 0.8942 0.8451 0.4439 0.050 Uiso 1 1 calc R . . . .
C73 C 0.7334(2) 0.9041(2) 0.47524(15) 0.0436(8) Uani 1 1 d . . . . .
H73 H 0.6747 0.9139 0.4847 0.052 Uiso 1 1 calc R . . . .
C74 C 0.7093(2) 0.6471(2) 0.46104(14) 0.0413(7) Uani 1 1 d . . . . .
H74 H 0.7352 0.5965 0.4577 0.050 Uiso 1 1 calc R . . . .
C75 C 0.9866(2) 0.7147(2) 0.42360(14) 0.0388(7) Uani 1 1 d . . . . .
H75 H 1.0200 0.7523 0.4175 0.047 Uiso 1 1 calc R . . . .
C76 C 0.65038(18) 0.47023(17) 0.72670(14) 0.0335(6) Uani 1 1 d . . . . .
C77 C 0.61758(19) 0.50720(17) 0.77209(14) 0.0340(6) Uani 1 1 d . . . . .
H77 H 0.6363 0.4878 0.8069 0.041 Uiso 1 1 calc R . . . .
C78 C 0.55726(19) 0.57264(17) 0.76701(14) 0.0349(6) Uani 1 1 d . . . . .
C79 C 0.53086(19) 0.60092(18) 0.71529(15) 0.0364(7) Uani 1 1 d . . . . .
H79 H 0.4903 0.6458 0.7113 0.044 Uiso 1 1 calc R . . . .
C80 C 0.5632(2) 0.56422(18) 0.66982(15) 0.0372(7) Uani 1 1 d . . . . .
C81 C 0.62335(19) 0.49860(18) 0.67569(15) 0.0365(7) Uani 1 1 d . . . . .
H81 H 0.6459 0.4733 0.6446 0.044 Uiso 1 1 calc R . . . .
C82 C 0.71257(18) 0.39976(17) 0.73236(14) 0.0331(6) Uani 1 1 d . . . . .
H82 H 0.7354 0.3768 0.7001 0.040 Uiso 1 1 calc R . . . .
C83 C 0.5211(2) 0.60768(18) 0.81681(15) 0.0382(7) Uani 1 1 d . . . . .
H83 H 0.5456 0.5898 0.8491 0.046 Uiso 1 1 calc R . . . .
C84 C 0.5323(2) 0.5943(2) 0.61646(16) 0.0408(7) Uani 1 1 d . . . . .
H84 H 0.4961 0.6420 0.6122 0.049 Uiso 1 1 calc R . . . .
C85 C 0.7182(3) 1.0276(2) 0.48736(19) 0.0541(10) Uani 1 1 d . . . . .
H85A H 0.6593 1.0228 0.4953 0.065 Uiso 1 1 calc R . . . .
H85B H 0.7299 1.0711 0.4533 0.065 Uiso 1 1 calc R . . . .
C86 C 0.7335(3) 1.0439(2) 0.5394(2) 0.0578(10) Uani 1 1 d . . . . .
H86A H 0.7935 1.0422 0.5334 0.069 Uiso 1 1 calc R . . . .
H86B H 0.7055 1.0963 0.5430 0.069 Uiso 1 1 calc R . . . .
C87 C 0.87573(19) 0.31552(17) 0.79042(15) 0.0362(7) Uani 1 1 d . . . . .
H87A H 0.8599 0.3337 0.8268 0.043 Uiso 1 1 calc R . . . .
H87B H 0.9158 0.2673 0.7955 0.043 Uiso 1 1 calc R . . . .
C88 C 0.79946(19) 0.30030(17) 0.77852(16) 0.0366(7) Uani 1 1 d . . . . .
H88A H 0.8141 0.2871 0.7403 0.044 Uiso 1 1 calc R . . . .
H88B H 0.7778 0.2564 0.8088 0.044 Uiso 1 1 calc R . . . .
C89 C 0.9718(2) 0.7682(2) 0.81552(17) 0.0464(8) Uani 1 1 d . . . . .
H89A H 0.9483 0.7274 0.8481 0.056 Uiso 1 1 calc R . . . .
H89B H 0.9873 0.8044 0.8320 0.056 Uiso 1 1 calc R . . . .
C90 C 1.0478(2) 0.7329(2) 0.77575(16) 0.0400(7) Uani 1 1 d . . . . .
H90A H 1.0668 0.7727 0.7405 0.048 Uiso 1 1 calc R . . . .
H90B H 1.0930 0.7128 0.7961 0.048 Uiso 1 1 calc R . . . .
C91 C 0.4384(2) 0.7735(2) 0.8594(2) 0.0505(9) Uani 1 1 d . . . . .
H91A H 0.4093 0.8043 0.8290 0.061 Uiso 1 1 calc R . . . .
H91B H 0.4126 0.7930 0.8951 0.061 Uiso 1 1 calc R . . . .
C92 C 0.4289(2) 0.6891(2) 0.87219(18) 0.0474(8) Uani 1 1 d . . . . .
H92A H 0.4605 0.6578 0.9010 0.057 Uiso 1 1 calc R . . . .
H92B H 0.3700 0.6837 0.8891 0.057 Uiso 1 1 calc R . . . .
C93 C 0.5861(3) 0.6048(2) 0.47129(16) 0.0478(8) Uani 1 1 d . . . . .
H93A H 0.6243 0.5556 0.4703 0.057 Uiso 1 1 calc R . . . .
H93B H 0.5626 0.6194 0.4368 0.057 Uiso 1 1 calc R . . . .
C94 C 0.5171(2) 0.5942(2) 0.52604(16) 0.0471(8) Uani 1 1 d . . . . .
H94A H 0.4834 0.6447 0.5303 0.057 Uiso 1 1 calc R . . . .
H94B H 0.4808 0.5611 0.5236 0.057 Uiso 1 1 calc R . . . .
C95 C 1.1109(2) 0.6307(2) 0.40685(14) 0.0402(7) Uani 1 1 d . . . . .
H95A H 1.1333 0.6764 0.4055 0.048 Uiso 1 1 calc R . . . .
H95B H 1.1326 0.6182 0.3683 0.048 Uiso 1 1 calc R . . . .
C96 C 1.1383(2) 0.5632(2) 0.45330(14) 0.0387(7) Uani 1 1 d . . . . .
H96A H 1.1140 0.5183 0.4554 0.046 Uiso 1 1 calc R . . . .
H96B H 1.1992 0.5493 0.4424 0.046 Uiso 1 1 calc R . . . .
N13 N 0.36793(18) 0.35475(17) 1.02492(12) 0.0401(6) Uani 1 1 d . . . . .
N14 N 0.48375(19) 0.40902(18) 0.91337(13) 0.0440(7) Uani 1 1 d . . . . .
N15 N 0.66203(17) 0.22260(15) 0.71765(12) 0.0363(6) Uani 1 1 d . . . . .
N16 N 0.64475(16) 0.06023(15) 0.75665(13) 0.0367(6) Uani 1 1 d . . . . .
N17 N 0.36144(17) 0.50222(16) 0.67971(13) 0.0387(6) Uani 1 1 d . . . . .
N18 N 0.22040(18) 0.46196(15) 0.65807(13) 0.0386(6) Uani 1 1 d . . . . .
N19 N 0.34309(19) -0.00164(16) 1.07760(12) 0.0398(6) Uani 1 1 d . . . . .
N20 N 0.40372(18) -0.09658(15) 0.99016(12) 0.0376(6) Uani 1 1 d . . . . .
N21 N 0.30484(16) -0.01534(15) 0.74228(12) 0.0357(6) Uani 1 1 d . . . . .
N22 N 0.16237(17) 0.10735(15) 0.72287(12) 0.0354(6) Uani 1 1 d . . . . .
N23 N 0.03162(18) 0.25645(17) 1.02560(12) 0.0415(6) Uani 1 1 d . . . . .
N24 N -0.00461(16) 0.31636(16) 0.90821(12) 0.0378(6) Uani 1 1 d . . . . .
C1 C 0.37637(19) -0.03622(16) 0.87121(14) 0.0327(6) Uani 1 1 d . . . . .
H1 H 0.3303 -0.0553 0.8996 0.039 Uiso 1 1 calc R . . . .
C2 C 0.44481(19) -0.03036(16) 0.88872(14) 0.0319(6) Uani 1 1 d . . . . .
C3 C 0.51167(19) -0.00092(16) 0.84689(14) 0.0326(6) Uani 1 1 d . . . . .
H3 H 0.5583 0.0033 0.8585 0.039 Uiso 1 1 calc R . . . .
C4 C 0.51058(18) 0.02249(16) 0.78785(14) 0.0318(6) Uani 1 1 d . . . . .
C5 C 0.44209(19) 0.01524(17) 0.77129(14) 0.0324(6) Uani 1 1 d . . . . .
H5 H 0.4410 0.0306 0.7314 0.039 Uiso 1 1 calc R . . . .
C6 C 0.37483(18) -0.01455(16) 0.81311(14) 0.0317(6) Uani 1 1 d . . . . .
C7 C 0.4519(2) -0.05608(17) 0.94945(14) 0.0347(6) Uani 1 1 d . . . . .
H7 H 0.4951 -0.0415 0.9588 0.042 Uiso 1 1 calc R . . . .
C8 C 0.58126(19) 0.05329(17) 0.74335(15) 0.0351(6) Uani 1 1 d . . . . .
H8 H 0.5791 0.0683 0.7036 0.042 Uiso 1 1 calc R . . . .
C9 C 0.30314(19) -0.02354(17) 0.79484(14) 0.0332(6) Uani 1 1 d . . . . .
H9 H 0.2545 -0.0359 0.8237 0.040 Uiso 1 1 calc R . . . .
C10 C 0.1568(2) 0.23454(18) 0.73383(14) 0.0338(6) Uani 1 1 d . . . . .
C11 C 0.10502(19) 0.22265(18) 0.79017(14) 0.0335(6) Uani 1 1 d . . . . .
H11 H 0.0886 0.1737 0.8085 0.040 Uiso 1 1 calc R . . . .
C12 C 0.07752(19) 0.28111(18) 0.81952(14) 0.0332(6) Uani 1 1 d . . . . .
C13 C 0.10202(19) 0.35325(17) 0.79198(14) 0.0333(6) Uani 1 1 d . . . . .
H13 H 0.0831 0.3938 0.8116 0.040 Uiso 1 1 calc R . . . .
C14 C 0.15358(19) 0.36592(18) 0.73629(14) 0.0344(6) Uani 1 1 d . . . . .
C15 C 0.1814(2) 0.30609(18) 0.70737(14) 0.0345(6) Uani 1 1 d . . . . .
H15 H 0.2172 0.3143 0.6695 0.041 Uiso 1 1 calc R . . . .
C16 C 0.1874(2) 0.17191(18) 0.70316(14) 0.0348(6) Uani 1 1 d . . . . .
H16 H 0.2275 0.1801 0.6671 0.042 Uiso 1 1 calc R . . . .
C17 C 0.02200(19) 0.26714(18) 0.87804(14) 0.0343(6) Uani 1 1 d . . . . .
H17 H 0.0052 0.2181 0.8940 0.041 Uiso 1 1 calc R . . . .
C18 C 0.17772(19) 0.44288(18) 0.70982(14) 0.0353(6) Uani 1 1 d . . . . .
H18 H 0.1604 0.4799 0.7327 0.042 Uiso 1 1 calc R . . . .
C19 C 0.1697(2) 0.2423(2) 1.03694(14) 0.0382(7) Uani 1 1 d . . . . .
C20 C 0.2327(2) 0.2814(2) 1.03102(14) 0.0384(7) Uani 1 1 d . . . . .
H20 H 0.2240 0.3360 1.0201 0.046 Uiso 1 1 calc R . . . .
C21 C 0.3093(2) 0.24168(19) 1.04084(14) 0.0375(7) Uani 1 1 d . . . . .
C22 C 0.3209(2) 0.16235(19) 1.05687(14) 0.0385(7) Uani 1 1 d . . . . .
H22 H 0.3724 0.1349 1.0643 0.046 Uiso 1 1 calc R . . . .
C23 C 0.2580(2) 0.12150(19) 1.06244(14) 0.0379(7) Uani 1 1 d . . . . .
C24 C 0.1822(2) 0.1623(2) 1.05310(14) 0.0395(7) Uani 1 1 d . . . . .
H24 H 0.1387 0.1354 1.0578 0.047 Uiso 1 1 calc R . . . .
C25 C 0.0901(2) 0.2871(2) 1.02598(15) 0.0414(7) Uani 1 1 d . . . . .
H25 H 0.0826 0.3415 1.0189 0.050 Uiso 1 1 calc R . . . .
C26 C 0.3772(2) 0.2823(2) 1.03430(14) 0.0387(7) Uani 1 1 d . . . . .
H26 H 0.4299 0.2532 1.0372 0.046 Uiso 1 1 calc R . . . .
C27 C 0.2723(2) 0.0370(2) 1.07650(15) 0.0406(7) Uani 1 1 d . . . . .
H27 H 0.2269 0.0107 1.0850 0.049 Uiso 1 1 calc R . . . .
C28 C 0.4653(2) 0.39588(18) 0.82435(14) 0.0363(7) Uani 1 1 d . . . . .
C29 C 0.4272(2) 0.42998(18) 0.77935(15) 0.0370(7) Uani 1 1 d . . . . .
H29 H 0.3834 0.4720 0.7829 0.044 Uiso 1 1 calc R . . . .
C30 C 0.45283(19) 0.40309(17) 0.72816(14) 0.0343(6) Uani 1 1 d . . . . .
C31 C 0.51605(19) 0.34068(18) 0.72352(14) 0.0340(6) Uani 1 1 d . . . . .
H31 H 0.5332 0.3219 0.6891 0.041 Uiso 1 1 calc R . . . .
C32 C 0.55436(19) 0.30551(17) 0.76943(14) 0.0327(6) Uani 1 1 d . . . . .
C33 C 0.5286(2) 0.33317(18) 0.81966(14) 0.0356(6) Uani 1 1 d . . . . .
H33 H 0.5542 0.3092 0.8510 0.043 Uiso 1 1 calc R . . . .
C34 C 0.4163(2) 0.44311(18) 0.67838(15) 0.0375(7) Uani 1 1 d . . . . .
H34 H 0.4345 0.4239 0.6442 0.045 Uiso 1 1 calc R . . . .
C35 C 0.62551(19) 0.24305(17) 0.76448(14) 0.0334(6) Uani 1 1 d . . . . .
H35 H 0.6449 0.2168 0.7984 0.040 Uiso 1 1 calc R . . . .
C36 C 0.4418(2) 0.42890(19) 0.87582(15) 0.0400(7) Uani 1 1 d . . . . .
H36 H 0.3934 0.4663 0.8808 0.048 Uiso 1 1 calc R . . . .
C37 C 0.3516(2) -0.08539(19) 1.09214(15) 0.0446(8) Uani 1 1 d . . . . .
H37A H 0.2994 -0.1006 1.0929 0.054 Uiso 1 1 calc R . . . .
H37B H 0.3624 -0.1064 1.1313 0.054 Uiso 1 1 calc R . . . .
C38 C 0.4219(2) -0.11835(19) 1.04772(15) 0.0434(8) Uani 1 1 d . . . . .
H38A H 0.4729 -0.0994 1.0447 0.052 Uiso 1 1 calc R . . . .
H38B H 0.4317 -0.1751 1.0609 0.052 Uiso 1 1 calc R . . . .
C39 C -0.0430(2) 0.3087(2) 1.01419(16) 0.0444(8) Uani 1 1 d . . . . .
H39A H -0.0338 0.3625 1.0052 0.053 Uiso 1 1 calc R . . . .
H39B H -0.0892 0.3005 1.0493 0.053 Uiso 1 1 calc R . . . .
C40 C -0.0652(2) 0.2947(2) 0.96335(15) 0.0417(7) Uani 1 1 d . . . . .
H40A H -0.0689 0.2396 0.9710 0.050 Uiso 1 1 calc R . . . .
H40B H -0.1202 0.3247 0.9600 0.050 Uiso 1 1 calc R . . . .
C41 C 0.2318(2) -0.02535(18) 0.72790(15) 0.0364(7) Uani 1 1 d . . . . .
H41A H 0.1888 -0.0393 0.7641 0.044 Uiso 1 1 calc R . . . .
H41B H 0.2464 -0.0675 0.7075 0.044 Uiso 1 1 calc R . . . .
C42 C 0.1985(2) 0.04923(19) 0.68895(15) 0.0387(7) Uani 1 1 d . . . . .
H42A H 0.2439 0.0678 0.6559 0.046 Uiso 1 1 calc R . . . .
H42B H 0.1561 0.0397 0.6730 0.046 Uiso 1 1 calc R . . . .
C43 C 0.3318(2) 0.53865(19) 0.62735(16) 0.0408(7) Uani 1 1 d . . . . .
H43A H 0.3610 0.5101 0.5968 0.049 Uiso 1 1 calc R . . . .
H43B H 0.3439 0.5919 0.6127 0.049 Uiso 1 1 calc R . . . .
C44 C 0.2395(2) 0.54000(18) 0.63980(16) 0.0408(7) Uani 1 1 d . . . . .
H44A H 0.2103 0.5677 0.6708 0.049 Uiso 1 1 calc R . . . .
H44B H 0.2198 0.5678 0.6043 0.049 Uiso 1 1 calc R . . . .
C45 C 0.4561(3) 0.4478(2) 0.96110(16) 0.0511(9) Uani 1 1 d . . . . .
H45A H 0.4048 0.4848 0.9572 0.061 Uiso 1 1 calc R . . . .
H45B H 0.4989 0.4767 0.9599 0.061 Uiso 1 1 calc R . . . .
C46 C 0.4400(2) 0.3884(2) 1.01853(16) 0.0474(8) Uani 1 1 d . . . . .
H46A H 0.4889 0.3475 1.0198 0.057 Uiso 1 1 calc R . . . .
H46B H 0.4308 0.4129 1.0511 0.057 Uiso 1 1 calc R . . . .
C47 C 0.7319(2) 0.15974(19) 0.72030(16) 0.0396(7) Uani 1 1 d . . . . .
H47A H 0.7438 0.1463 0.7591 0.048 Uiso 1 1 calc R . . . .
H47B H 0.7816 0.1761 0.6907 0.048 Uiso 1 1 calc R . . . .
C48 C 0.7113(2) 0.08987(19) 0.70907(16) 0.0396(7) Uani 1 1 d . . . . .
H48A H 0.6943 0.1045 0.6719 0.047 Uiso 1 1 calc R . . . .
H48B H 0.7608 0.0496 0.7059 0.047 Uiso 1 1 calc R . . . .
C98 C 0.7380(3) 0.1878(3) 0.99210(19) 0.0773(14) Uani 1 1 d D U . . .
H98 H 0.7023 0.1468 1.0074 0.093 Uiso 0.663(4) 1 calc R . P A 1
H98A H 0.6840 0.1684 1.0053 0.093 Uiso 0.337(4) 1 calc R . P A 2
Cl7 Cl 0.81970(13) 0.16228(19) 0.93649(12) 0.0893(9) Uani 0.663(4) 1 d D U P A
1
Cl9 Cl 0.7618(2) 0.2064(3) 1.0515(2) 0.0747(12) Uani 0.663(4) 1 d D U P A 1
Cl11 Cl 0.6784(3) 0.27859(14) 0.95343(17) 0.1141(11) Uani 0.663(4) 1 d D U P A
1
Cl8 Cl 0.8283(3) 0.1078(3) 0.9806(3) 0.0964(19) Uani 0.337(4) 1 d D U P A 2
Cl10 Cl 0.7633(8) 0.2077(11) 1.0480(5) 0.133(5) Uani 0.337(4) 1 d D U P A 2
Cl12 Cl 0.7413(6) 0.2509(4) 0.9395(3) 0.119(3) Uani 0.337(4) 1 d D U P A 2
C109 C 1.2199(4) 0.7122(3) 0.4930(2) 0.0936(17) Uani 1 1 d D U . . .
H109 H 1.1684 0.6888 0.5053 0.112 Uiso 0.5 1 calc R . P B 1
H10A H 1.1989 0.6620 0.5076 0.112 Uiso 0.5 1 calc R . P C 2
Cl52 Cl 1.2180(2) 0.77936(16) 0.43422(12) 0.0791(9) Uani 0.5 1 d D U P D 1
Cl53 Cl 1.2313(6) 0.7405(7) 0.5510(5) 0.080(3) Uani 0.5 1 d D U P D 1
Cl54 Cl 1.31900(15) 0.63253(17) 0.46922(12) 0.0745(7) Uani 0.5 1 d D U P D 1
Cl49 Cl 1.1283(4) 0.8042(2) 0.4758(3) 0.169(3) Uani 0.5 1 d D U P D 2
Cl50 Cl 1.2574(6) 0.7337(7) 0.5439(4) 0.0713(19) Uani 0.5 1 d D U P D 2
Cl51 Cl 1.2735(3) 0.7241(4) 0.42719(18) 0.1266(17) Uani 0.5 1 d D U P D 2
Cl1 Cl 0.23541(9) 0.14345(11) 0.90138(7) 0.0964(5) Uani 1 1 d . . . . .
Cl2 Cl 0.31650(9) 0.25164(8) 0.80397(5) 0.0754(3) Uani 1 1 d . . . . .
Cl3 Cl 0.38535(11) 0.18545(12) 0.90288(7) 0.1011(5) Uani 1 1 d . . . . .
C102 C 0.3310(3) 0.1705(2) 0.85951(19) 0.0541(9) Uani 1 1 d . . . . .
H102 H 0.3639 0.1274 0.8413 0.065 Uiso 1 1 calc R . . . .
Cl43 Cl 1.0092(8) 0.9965(8) 0.5374(5) 0.154(2) Uiso 0.25 1 d D . P E 2
Cl44 Cl 1.0507(11) 0.9106(9) 0.6385(7) 0.154(2) Uiso 0.25 1 d D . P E 2
Cl45 Cl 0.9780(8) 1.0545(8) 0.6390(6) 0.154(2) Uiso 0.25 1 d D . P E 2
C107 C 0.9728(17) 0.9785(12) 0.6124(8) 0.154(2) Uiso 0.25 1 d D . P E 2
H107 H 0.9175 0.9615 0.6267 0.184 Uiso 0.25 1 calc R . P E 2
Cl40 Cl 0.9491(2) 0.98415(17) 0.76907(15) 0.0886(8) Uani 0.645(3) 1 d . . P F 1
Cl41 Cl 0.91293(17) 1.09805(13) 0.83618(13) 0.0840(8) Uani 0.645(3) 1 d . . P F
1
Cl42 Cl 0.95922(12) 1.14506(12) 0.71096(10) 0.0752(6) Uani 0.645(3) 1 d . . P F
1
C110 C 0.9739(4) 1.0692(4) 0.7722(4) 0.0619(18) Uani 0.645(3) 1 d . . P F 1
H110 H 1.0333 1.0600 0.7732 0.074 Uiso 0.645(3) 1 calc R . P F 1
Cl25 Cl 0.43949(8) 0.78873(10) 0.41330(9) 0.1018(6) Uani 1 1 d . . . . .
Cl26 Cl 0.54346(11) 0.90299(7) 0.39253(6) 0.0839(4) Uani 1 1 d . . . . .
Cl27 Cl 0.59354(9) 0.78503(8) 0.32956(6) 0.0758(3) Uani 1 1 d . . . . .
C106 C 0.5404(3) 0.8072(2) 0.39660(19) 0.0545(9) Uani 1 1 d . . . . .
H106 H 0.5683 0.7733 0.4274 0.065 Uiso 1 1 calc R . . . .
Cl13 Cl 0.26454(15) 0.62084(12) 0.7984(2) 0.1258(18) Uani 0.663(4) 1 d D U P A
1
Cl14 Cl 0.2350(4) 0.7748(3) 0.8070(3) 0.0665(11) Uani 0.663(4) 1 d D U P A 1
Cl15 Cl 0.2958(2) 0.7418(3) 0.69467(15) 0.1549(18) Uani 0.663(4) 1 d D U P A 1
C99 C 0.2989(4) 0.7095(4) 0.7669(3) 0.0643(18) Uani 0.663(4) 1 d D U P A 1
H99 H 0.3569 0.7042 0.7699 0.077 Uiso 0.663(4) 1 calc R . P A 1
Cl28 Cl 0.75059(9) 0.59074(9) 0.83681(6) 0.0827(4) Uani 1 1 d . . . . .
Cl29 Cl 0.87589(7) 0.52337(10) 0.89935(5) 0.0794(4) Uani 1 1 d . . . . .
Cl30 Cl 0.73173(11) 0.45173(8) 0.92493(9) 0.1045(6) Uani 1 1 d . . . . .
C97 C 0.7693(3) 0.5387(3) 0.9044(2) 0.0572(10) Uani 1 1 d . . . . .
H97 H 0.7399 0.5693 0.9342 0.069 Uiso 1 1 calc R . . . .
Cl19 Cl 0.4519(6) 0.8181(5) 0.5566(3) 0.135(4) Uani 0.301(6) 1 d D U P G 2
Cl20 Cl 0.4276(7) 0.9019(6) 0.6403(5) 0.139(4) Uani 0.301(6) 1 d D U P G 2
Cl21 Cl 0.5796(7) 0.7871(4) 0.6285(5) 0.063(2) Uani 0.301(6) 1 d D U P G 2
C105 C 0.5027(11) 0.8523(13) 0.5943(9) 0.137(8) Uani 0.301(6) 1 d D U P G 2
H105 H 0.5330 0.8923 0.5642 0.164 Uiso 0.301(6) 1 calc R . P G 2
Cl22 Cl 0.5796(4) 0.7914(3) 0.6205(3) 0.1023(18) Uani 0.699(6) 1 d . U P G 1
Cl23 Cl 0.44703(12) 0.91014(13) 0.65536(9) 0.0577(5) Uani 0.699(6) 1 d . U P G
1
Cl24 Cl 0.50246(13) 0.8917(2) 0.53881(9) 0.1120(15) Uani 0.699(6) 1 d . U P G 1
C104 C 0.5334(4) 0.8837(4) 0.6027(3) 0.0587(15) Uani 0.699(6) 1 d . U P G 1
H104 H 0.5745 0.9188 0.5940 0.070 Uiso 0.699(6) 1 calc R . P G 1
Cl4 Cl 0.12441(11) 0.48938(7) 0.95910(6) 0.0839(4) Uani 1 1 d . . . H 1
Cl5 Cl 0.08131(6) 0.53454(5) 0.84860(5) 0.0542(2) Uani 1 1 d . . . H 1
Cl6 Cl 0.22005(7) 0.41527(7) 0.86777(6) 0.0697(3) Uani 1 1 d . . . H 1
C101 C 0.1212(3) 0.4576(2) 0.89922(18) 0.0537(9) Uani 1 1 d . . . H 1
H101 H 0.0839 0.4179 0.9134 0.064 Uiso 1 1 calc R . . H 1
Cl34 Cl 1.0561(3) 0.9146(3) 0.88452(17) 0.0801(12) Uani 0.3226(17) 1 d . . P F
1
Cl35 Cl 0.9574(3) 0.9414(3) 0.9965(2) 0.0849(13) Uani 0.3226(17) 1 d . . P F 1
Cl36 Cl 1.1022(5) 1.0138(4) 0.9354(3) 0.131(2) Uani 0.3226(17) 1 d . . P F 1
Cl31 Cl 0.73836(10) 0.68195(9) 0.69844(6) 0.0895(4) Uani 1 1 d . . . . .
Cl33 Cl 0.85604(12) 0.74946(9) 0.59931(7) 0.0987(5) Uani 1 1 d . . . . .
C103 C 0.8217(3) 0.6637(2) 0.64138(17) 0.0505(9) Uani 1 1 d . . . . .
H103 H 0.8677 0.6295 0.6580 0.061 Uiso 1 1 calc R . . I .
Cl32 Cl 0.79461(14) 0.61704(11) 0.59939(8) 0.1100(6) Uani 1 1 d . . . J 1
Cl37 Cl 0.9845(5) 0.9560(3) 0.7931(3) 0.111(2) Uani 0.355(3) 1 d . . P F 2
Cl38 Cl 1.0013(4) 1.0283(4) 0.8761(2) 0.117(2) Uani 0.355(3) 1 d . . P F 2
Cl39 Cl 0.9118(3) 1.1113(3) 0.7918(4) 0.112(2) Uani 0.355(3) 1 d . . P F 2
C111 C 0.9969(8) 1.0374(7) 0.8095(6) 0.055(3) Uani 0.355(3) 1 d . . P F 2
H111 H 1.0493 1.0541 0.7829 0.065 Uiso 0.355(3) 1 calc R . P F 2
Cl16 Cl 0.2892(4) 0.6418(3) 0.7450(3) 0.0946(16) Uani 0.337(4) 1 d D U P A 2
Cl17 Cl 0.2435(4) 0.6310(3) 0.8628(3) 0.114(2) Uani 0.337(4) 1 d D U P A 2
Cl18 Cl 0.2459(9) 0.7834(6) 0.7909(7) 0.090(4) Uani 0.337(4) 1 d D U P A 2
C100 C 0.2922(11) 0.6873(6) 0.7966(4) 0.078(4) Uani 0.337(4) 1 d D U P A 2
H100 H 0.3513 0.6833 0.7967 0.094 Uiso 0.337(4) 1 calc R . P A 2
Cl46 Cl 1.0166(5) 0.9085(5) 0.5542(4) 0.196(3) Uani 0.5 1 d D U P K 1
Cl47 Cl 1.1025(4) 0.9093(3) 0.6404(2) 0.1188(19) Uani 0.5 1 d D U P K 1
Cl48 Cl 0.9700(4) 1.0338(5) 0.6102(4) 0.150(3) Uani 0.5 1 d D U P K 1
C108 C 1.0542(6) 0.9670(6) 0.5844(4) 0.098(3) Uani 0.5 1 d D U P K 1
H108 H 1.0957 0.9955 0.5530 0.117 Uiso 0.5 1 calc R . P K 1
C112 C 1.0540(11) 0.9327(9) 0.9496(7) 0.069(4) Uani 0.3226(17) 1 d . . P . .
H112 H 1.0889 0.8878 0.9696 0.083 Uiso 0.3226(17) 1 calc R . P F .
Cl55 Cl 1.0105(5) 0.8707(5) 0.5937(4) 0.101(2) Uiso 0.25 1 d D . P L 4
Cl56 Cl 1.1288(6) 0.8926(6) 0.6399(5) 0.082(2) Uiso 0.25 1 d D . P L 4
C113 C 1.0218(10) 0.9181(10) 0.6429(9) 0.081(7) Uiso 0.25 1 d D . P L 4
H113 H 0.9867 0.9017 0.6831 0.097 Uiso 0.25 1 calc R . P L 4
Cl57 Cl 0.9967(9) 1.0169(8) 0.6121(6) 0.117(4) Uiso 0.25 1 d D . P L 4


_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
N1 C55 1.268(4) . ?
N1 C96 1.466(4) . ?
N2 C75 1.256(4) . ?
N2 C95 1.455(4) . ?
N3 C73 1.258(5) . ?
N3 C85 1.468(5) . ?
N4 C66 1.249(5) . ?
N4 C86 1.466(6) . ?
N5 C84 1.261(5) . ?
N5 C94 1.460(5) . ?
N6 C74 1.268(5) . ?
N6 C93 1.459(5) . ?
N7 C82 1.262(4) . ?
N7 C88 1.463(4) . ?
N8 C56 1.265(4) . ?
N8 C87 1.458(4) . ?
N9 C57 1.260(4) . ?
N9 C90 1.456(4) . ?
N10 C64 1.260(5) . ?
N10 C89 1.448(5) . ?
N11 C65 1.271(5) . ?
N11 C91 1.444(5) . ?
N12 C83 1.270(4) . ?
N12 C92 1.456(5) . ?
C49 C50 1.395(4) . ?
C49 C54 1.397(4) . ?
C49 C55 1.478(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.400(4) . ?
C51 C52 1.392(4) . ?
C51 C56 1.472(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.405(4) . ?
C53 C54 1.395(4) . ?
C53 C57 1.479(4) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.393(5) . ?
C58 C63 1.404(6) . ?
C58 C64 1.468(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.396(5) . ?
C60 C61 1.388(6) . ?
C60 C65 1.476(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.402(5) . ?
C62 C63 1.381(6) . ?
C62 C66 1.477(6) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.385(5) . ?
C67 C72 1.400(5) . ?
C67 C73 1.474(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.404(5) . ?
C69 C70 1.388(5) . ?
C69 C74 1.463(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.396(5) . ?
C71 C72 1.387(5) . ?
C71 C75 1.471(5) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C77 1.389(5) . ?
C76 C81 1.390(5) . ?
C76 C82 1.478(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.397(4) . ?
C78 C79 1.400(5) . ?
C78 C83 1.462(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.387(5) . ?
C80 C81 1.399(4) . ?
C80 C84 1.477(5) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.507(6) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.522(4) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.520(5) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.531(5) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.512(5) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.521(5) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
N13 C26 1.265(5) . ?
N13 C46 1.455(5) . ?
N14 C36 1.261(5) . ?
N14 C45 1.458(4) . ?
N15 C35 1.261(4) . ?
N15 C47 1.463(4) . ?
N16 C8 1.268(4) . ?
N16 C48 1.455(4) . ?
N17 C34 1.265(4) . ?
N17 C43 1.454(5) . ?
N18 C18 1.268(4) . ?
N18 C44 1.459(4) . ?
N19 C27 1.261(5) . ?
N19 C37 1.461(4) . ?
N20 C7 1.272(4) . ?
N20 C38 1.469(4) . ?
N21 C9 1.257(4) . ?
N21 C41 1.460(4) . ?
N22 C16 1.269(4) . ?
N22 C42 1.461(4) . ?
N23 C25 1.261(5) . ?
N23 C39 1.459(4) . ?
N24 C17 1.257(4) . ?
N24 C40 1.465(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.399(4) . ?
C1 C6 1.383(4) . ?
C2 C3 1.396(4) . ?
C2 C7 1.472(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(4) . ?
C4 C5 1.396(4) . ?
C4 C8 1.476(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(4) . ?
C6 C9 1.485(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.402(5) . ?
C10 C15 1.392(4) . ?
C10 C16 1.472(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(5) . ?
C12 C13 1.404(4) . ?
C12 C17 1.469(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(5) . ?
C14 C15 1.399(5) . ?
C14 C18 1.478(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.383(5) . ?
C19 C24 1.394(5) . ?
C19 C25 1.478(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.400(5) . ?
C21 C22 1.381(5) . ?
C21 C26 1.471(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.405(5) . ?
C23 C24 1.391(5) . ?
C23 C27 1.470(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.376(5) . ?
C28 C33 1.396(5) . ?
C28 C36 1.476(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.404(5) . ?
C30 C31 1.391(4) . ?
C30 C34 1.473(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.400(5) . ?
C32 C33 1.390(4) . ?
C32 C35 1.474(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.516(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.517(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.530(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.517(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.519(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.524(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C98 H98 1.0000 . ?
C98 H98A 1.0000 . ?
C98 Cl7 1.735(5) . ?
C98 Cl9 1.772(6) . ?
C98 Cl11 1.903(6) . ?
C98 Cl8 1.890(6) . ?
C98 Cl10 1.717(9) . ?
C98 Cl12 1.472(7) . ?
C109 H109 1.0000 . ?
C109 H10A 1.0000 . ?
C109 Cl52 1.618(5) . ?
C109 Cl53 1.732(10) . ?
C109 Cl54 2.036(7) . ?
C109 Cl49 2.065(7) . ?
C109 Cl50 1.740(9) . ?
C109 Cl51 1.597(6) . ?
Cl1 C102 1.759(5) . ?
Cl2 C102 1.741(4) . ?
Cl3 C102 1.722(4) . ?
C102 H102 1.0000 . ?
Cl43 Cl43 1.93(3) 2_776 ?
Cl43 C107 1.732(15) . ?
Cl44 C107 1.743(15) . ?
Cl45 C107 1.735(15) . ?
C107 H107 1.0000 . ?
Cl40 C110 1.741(7) . ?
Cl41 C110 1.770(8) . ?
Cl42 C110 1.776(9) . ?
C110 H110 1.0000 . ?
Cl25 C106 1.747(4) . ?
Cl26 C106 1.747(4) . ?
Cl27 C106 1.753(5) . ?
C106 H106 1.0000 . ?
Cl13 C99 1.749(7) . ?
Cl14 C99 1.751(8) . ?
Cl15 C99 1.725(8) . ?
C99 H99 1.0000 . ?
Cl28 C97 1.753(5) . ?
Cl29 C97 1.756(5) . ?
Cl30 C97 1.746(5) . ?
C97 H97 1.0000 . ?
Cl19 C105 1.756(14) . ?
Cl20 C105 1.727(13) . ?
Cl21 C105 1.798(13) . ?
C105 H105 1.0000 . ?
Cl22 C104 1.691(9) . ?
Cl23 C104 1.740(6) . ?
Cl24 C104 1.766(7) . ?
C104 H104 1.0000 . ?
Cl4 C101 1.759(4) . ?
Cl5 C101 1.755(4) . ?
Cl6 C101 1.746(4) . ?
C101 H101 1.0000 . ?
Cl34 C112 1.722(17) . ?
Cl35 Cl36 1.989(9) 2_777 ?
Cl35 C112 1.726(18) . ?
Cl36 Cl35 1.989(9) 2_777 ?
Cl36 C112 1.767(16) . ?
Cl31 C103 1.737(4) . ?
Cl33 C103 1.745(4) . ?
C103 H103 1.0000 . ?
C103 Cl32 1.734(4) . ?
Cl37 C111 1.730(13) . ?
Cl38 C111 1.629(15) . ?
Cl39 C111 1.814(14) . ?
C111 H111 1.0000 . ?
Cl16 C100 1.731(10) . ?
Cl17 C100 1.753(10) . ?
Cl18 C100 1.748(12) . ?
C100 H100 1.0000 . ?
Cl46 C108 1.787(11) . ?
Cl47 C108 1.776(11) . ?
Cl48 C108 1.759(11) . ?
C108 H108 1.0000 . ?
C112 H112 1.0000 . ?
Cl55 C113 1.761(14) . ?
Cl56 C113 1.772(13) . ?
C113 H113 1.0000 . ?
C113 Cl57 1.763(14) . ?

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
C55 N1 C96 116.1(3) . . ?
C75 N2 C95 118.4(3) . . ?
C73 N3 C85 116.5(3) . . ?
C66 N4 C86 116.6(4) . . ?
C84 N5 C94 117.2(3) . . ?
C74 N6 C93 117.9(3) . . ?
C82 N7 C88 117.1(3) . . ?
C56 N8 C87 116.5(3) . . ?
C57 N9 C90 118.7(3) . . ?
C64 N10 C89 118.1(4) . . ?
C65 N11 C91 116.7(3) . . ?
C83 N12 C92 117.3(3) . . ?
C50 C49 C54 119.7(3) . . ?
C50 C49 C55 117.7(3) . . ?
C54 C49 C55 122.5(3) . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.6(3) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 C56 121.4(3) . . ?
C52 C51 C50 119.2(3) . . ?
C52 C51 C56 119.4(3) . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.8(3) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 C57 119.9(3) . . ?
C54 C53 C52 119.3(3) . . ?
C54 C53 C57 120.7(3) . . ?
C49 C54 H54 119.8 . . ?
C53 C54 C49 120.3(3) . . ?
C53 C54 H54 119.8 . . ?
N1 C55 C49 124.1(3) . . ?
N1 C55 H55 118.0 . . ?
C49 C55 H55 118.0 . . ?
N8 C56 C51 122.4(3) . . ?
N8 C56 H56 118.8 . . ?
C51 C56 H56 118.8 . . ?
N9 C57 C53 121.3(3) . . ?
N9 C57 H57 119.4 . . ?
C53 C57 H57 119.4 . . ?
C59 C58 C63 118.9(4) . . ?
C59 C58 C64 120.4(4) . . ?
C63 C58 C64 120.7(3) . . ?
C58 C59 H59 119.7 . . ?
C58 C59 C60 120.6(4) . . ?
C60 C59 H59 119.7 . . ?
C59 C60 C65 121.5(4) . . ?
C61 C60 C59 119.4(3) . . ?
C61 C60 C65 119.1(3) . . ?
C60 C61 H61 119.6 . . ?
C60 C61 C62 120.9(4) . . ?
C62 C61 H61 119.6 . . ?
C61 C62 C66 122.2(4) . . ?
C63 C62 C61 119.0(4) . . ?
C63 C62 C66 118.9(4) . . ?
C58 C63 H63 119.4 . . ?
C62 C63 C58 121.2(3) . . ?
C62 C63 H63 119.4 . . ?
N10 C64 C58 122.8(4) . . ?
N10 C64 H64 118.6 . . ?
C58 C64 H64 118.6 . . ?
N11 C65 C60 123.3(4) . . ?
N11 C65 H65 118.4 . . ?
C60 C65 H65 118.4 . . ?
N4 C66 C62 124.0(4) . . ?
N4 C66 H66 118.0 . . ?
C62 C66 H66 118.0 . . ?
C68 C67 C72 119.4(3) . . ?
C68 C67 C73 118.5(3) . . ?
C72 C67 C73 122.1(3) . . ?
C67 C68 H68 119.5 . . ?
C67 C68 C69 121.1(3) . . ?
C69 C68 H68 119.5 . . ?
C68 C69 C74 121.4(3) . . ?
C70 C69 C68 118.6(3) . . ?
C70 C69 C74 120.0(3) . . ?
C69 C70 H70 119.5 . . ?
C69 C70 C71 121.1(3) . . ?
C71 C70 H70 119.5 . . ?
C70 C71 C75 119.9(3) . . ?
C72 C71 C70 119.6(3) . . ?
C72 C71 C75 120.5(3) . . ?
C67 C72 H72 119.8 . . ?
C71 C72 C67 120.4(3) . . ?
C71 C72 H72 119.8 . . ?
N3 C73 C67 125.0(4) . . ?
N3 C73 H73 117.5 . . ?
C67 C73 H73 117.5 . . ?
N6 C74 C69 122.1(3) . . ?
N6 C74 H74 119.0 . . ?
C69 C74 H74 119.0 . . ?
N2 C75 C71 122.4(3) . . ?
N2 C75 H75 118.8 . . ?
C71 C75 H75 118.8 . . ?
C77 C76 C81 119.9(3) . . ?
C77 C76 C82 120.8(3) . . ?
C81 C76 C82 119.3(3) . . ?
C76 C77 H77 119.7 . . ?
C76 C77 C78 120.5(3) . . ?
C78 C77 H77 119.7 . . ?
C77 C78 C79 119.1(3) . . ?
C77 C78 C83 118.9(3) . . ?
C79 C78 C83 121.9(3) . . ?
C78 C79 H79 119.6 . . ?
C80 C79 C78 120.8(3) . . ?
C80 C79 H79 119.6 . . ?
C79 C80 C81 119.4(3) . . ?
C79 C80 C84 119.4(3) . . ?
C81 C80 C84 121.2(3) . . ?
C76 C81 C80 120.3(3) . . ?
C76 C81 H81 119.8 . . ?
C80 C81 H81 119.8 . . ?
N7 C82 C76 122.2(3) . . ?
N7 C82 H82 118.9 . . ?
C76 C82 H82 118.9 . . ?
N12 C83 C78 123.6(3) . . ?
N12 C83 H83 118.2 . . ?
C78 C83 H83 118.2 . . ?
N5 C84 C80 122.4(3) . . ?
N5 C84 H84 118.8 . . ?
C80 C84 H84 118.8 . . ?
N3 C85 H85A 109.4 . . ?
N3 C85 H85B 109.4 . . ?
N3 C85 C86 111.3(3) . . ?
H85A C85 H85B 108.0 . . ?
C86 C85 H85A 109.4 . . ?
C86 C85 H85B 109.4 . . ?
N4 C86 C85 112.0(3) . . ?
N4 C86 H86A 109.2 . . ?
N4 C86 H86B 109.2 . . ?
C85 C86 H86A 109.2 . . ?
C85 C86 H86B 109.2 . . ?
H86A C86 H86B 107.9 . . ?
N8 C87 H87A 109.7 . . ?
N8 C87 H87B 109.7 . . ?
N8 C87 C88 109.9(3) . . ?
H87A C87 H87B 108.2 . . ?
C88 C87 H87A 109.7 . . ?
C88 C87 H87B 109.7 . . ?
N7 C88 C87 109.2(3) . . ?
N7 C88 H88A 109.8 . . ?
N7 C88 H88B 109.8 . . ?
C87 C88 H88A 109.8 . . ?
C87 C88 H88B 109.8 . . ?
H88A C88 H88B 108.3 . . ?
N10 C89 H89A 109.8 . . ?
N10 C89 H89B 109.8 . . ?
N10 C89 C90 109.3(3) . . ?
H89A C89 H89B 108.3 . . ?
C90 C89 H89A 109.8 . . ?
C90 C89 H89B 109.8 . . ?
N9 C90 C89 109.6(3) . . ?
N9 C90 H90A 109.7 . . ?
N9 C90 H90B 109.7 . . ?
C89 C90 H90A 109.7 . . ?
C89 C90 H90B 109.7 . . ?
H90A C90 H90B 108.2 . . ?
N11 C91 H91A 109.4 . . ?
N11 C91 H91B 109.4 . . ?
N11 C91 C92 111.0(3) . . ?
H91A C91 H91B 108.0 . . ?
C92 C91 H91A 109.4 . . ?
C92 C91 H91B 109.4 . . ?
N12 C92 C91 110.9(3) . . ?
N12 C92 H92A 109.5 . . ?
N12 C92 H92B 109.5 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 108.1 . . ?
N6 C93 H93A 109.4 . . ?
N6 C93 H93B 109.4 . . ?
N6 C93 C94 110.9(3) . . ?
H93A C93 H93B 108.0 . . ?
C94 C93 H93A 109.4 . . ?
C94 C93 H93B 109.4 . . ?
N5 C94 C93 109.4(3) . . ?
N5 C94 H94A 109.8 . . ?
N5 C94 H94B 109.8 . . ?
C93 C94 H94A 109.8 . . ?
C93 C94 H94B 109.8 . . ?
H94A C94 H94B 108.2 . . ?
N2 C95 H95A 109.7 . . ?
N2 C95 H95B 109.7 . . ?
N2 C95 C96 109.8(3) . . ?
H95A C95 H95B 108.2 . . ?
C96 C95 H95A 109.7 . . ?
C96 C95 H95B 109.7 . . ?
N1 C96 C95 111.7(3) . . ?
N1 C96 H96A 109.3 . . ?
N1 C96 H96B 109.3 . . ?
C95 C96 H96A 109.3 . . ?
C95 C96 H96B 109.3 . . ?
H96A C96 H96B 107.9 . . ?
C26 N13 C46 117.2(3) . . ?
C36 N14 C45 117.1(3) . . ?
C35 N15 C47 116.4(3) . . ?
C8 N16 C48 117.1(3) . . ?
C34 N17 C43 117.4(3) . . ?
C18 N18 C44 115.6(3) . . ?
C27 N19 C37 118.2(3) . . ?
C7 N20 C38 116.2(3) . . ?
C9 N21 C41 118.6(3) . . ?
C16 N22 C42 117.6(3) . . ?
C25 N23 C39 116.4(3) . . ?
C17 N24 C40 116.2(3) . . ?
C2 C1 H1 119.5 . . ?
C6 C1 H1 119.5 . . ?
C6 C1 C2 120.9(3) . . ?
C1 C2 C7 123.4(3) . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 C7 117.2(3) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C8 120.8(3) . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 C8 120.0(3) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.5(3) . . ?
C1 C6 C9 120.4(3) . . ?
C5 C6 C9 120.0(3) . . ?
N20 C7 C2 124.1(3) . . ?
N20 C7 H7 118.0 . . ?
C2 C7 H7 118.0 . . ?
N16 C8 C4 121.8(3) . . ?
N16 C8 H8 119.1 . . ?
C4 C8 H8 119.1 . . ?
N21 C9 C6 122.0(3) . . ?
N21 C9 H9 119.0 . . ?
C6 C9 H9 119.0 . . ?
C11 C10 C16 120.9(3) . . ?
C15 C10 C11 119.3(3) . . ?
C15 C10 C16 119.7(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(3) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 119.0(3) . . ?
C11 C12 C17 119.6(3) . . ?
C13 C12 C17 121.4(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 119.6(3) . . ?
C13 C14 C18 118.2(3) . . ?
C15 C14 C18 122.3(3) . . ?
C10 C15 C14 120.4(3) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
N22 C16 C10 122.8(3) . . ?
N22 C16 H16 118.6 . . ?
C10 C16 H16 118.6 . . ?
N24 C17 C12 123.8(3) . . ?
N24 C17 H17 118.1 . . ?
C12 C17 H17 118.1 . . ?
N18 C18 C14 123.3(3) . . ?
N18 C18 H18 118.3 . . ?
C14 C18 H18 118.3 . . ?
C20 C19 C24 119.7(3) . . ?
C20 C19 C25 118.7(3) . . ?
C24 C19 C25 121.6(3) . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C26 121.6(3) . . ?
C22 C21 C20 118.8(3) . . ?
C22 C21 C26 119.5(3) . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.1(3) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C27 120.8(3) . . ?
C24 C23 C22 118.9(3) . . ?
C24 C23 C27 120.2(3) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.5(3) . . ?
C23 C24 H24 119.8 . . ?
N23 C25 C19 123.1(3) . . ?
N23 C25 H25 118.5 . . ?
C19 C25 H25 118.5 . . ?
N13 C26 C21 122.3(3) . . ?
N13 C26 H26 118.8 . . ?
C21 C26 H26 118.8 . . ?
N19 C27 C23 121.9(3) . . ?
N19 C27 H27 119.0 . . ?
C23 C27 H27 119.0 . . ?
C29 C28 C33 119.9(3) . . ?
C29 C28 C36 119.4(3) . . ?
C33 C28 C36 120.6(3) . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C34 120.4(3) . . ?
C31 C30 C29 119.6(3) . . ?
C31 C30 C34 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.1(3) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C35 121.7(3) . . ?
C33 C32 C31 119.6(3) . . ?
C33 C32 C35 118.7(3) . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.4(3) . . ?
C32 C33 H33 119.8 . . ?
N17 C34 C30 122.1(3) . . ?
N17 C34 H34 118.9 . . ?
C30 C34 H34 118.9 . . ?
N15 C35 C32 123.5(3) . . ?
N15 C35 H35 118.3 . . ?
C32 C35 H35 118.3 . . ?
N14 C36 C28 122.1(3) . . ?
N14 C36 H36 118.9 . . ?
C28 C36 H36 118.9 . . ?
N19 C37 H37A 109.6 . . ?
N19 C37 H37B 109.6 . . ?
N19 C37 C38 110.3(3) . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
N20 C38 C37 111.5(3) . . ?
N20 C38 H38A 109.3 . . ?
N20 C38 H38B 109.3 . . ?
C37 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
N23 C39 H39A 109.6 . . ?
N23 C39 H39B 109.6 . . ?
N23 C39 C40 110.2(3) . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
N24 C40 C39 112.3(3) . . ?
N24 C40 H40A 109.1 . . ?
N24 C40 H40B 109.1 . . ?
C39 C40 H40A 109.1 . . ?
C39 C40 H40B 109.1 . . ?
H40A C40 H40B 107.9 . . ?
N21 C41 H41A 109.7 . . ?
N21 C41 H41B 109.7 . . ?
N21 C41 C42 109.8(3) . . ?
H41A C41 H41B 108.2 . . ?
C42 C41 H41A 109.7 . . ?
C42 C41 H41B 109.7 . . ?
N22 C42 C41 109.5(3) . . ?
N22 C42 H42A 109.8 . . ?
N22 C42 H42B 109.8 . . ?
C41 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
N17 C43 H43A 109.5 . . ?
N17 C43 H43B 109.5 . . ?
N17 C43 C44 110.7(3) . . ?
H43A C43 H43B 108.1 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
N18 C44 C43 110.6(3) . . ?
N18 C44 H44A 109.5 . . ?
N18 C44 H44B 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
N14 C45 H45A 109.8 . . ?
N14 C45 H45B 109.8 . . ?
N14 C45 C46 109.2(3) . . ?
H45A C45 H45B 108.3 . . ?
C46 C45 H45A 109.8 . . ?
C46 C45 H45B 109.8 . . ?
N13 C46 C45 110.2(3) . . ?
N13 C46 H46A 109.6 . . ?
N13 C46 H46B 109.6 . . ?
C45 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
N15 C47 H47A 109.8 . . ?
N15 C47 H47B 109.8 . . ?
N15 C47 C48 109.6(3) . . ?
H47A C47 H47B 108.2 . . ?
C48 C47 H47A 109.8 . . ?
C48 C47 H47B 109.8 . . ?
N16 C48 C47 109.5(3) . . ?
N16 C48 H48A 109.8 . . ?
N16 C48 H48B 109.8 . . ?
C47 C48 H48A 109.8 . . ?
C47 C48 H48B 109.8 . . ?
H48A C48 H48B 108.2 . . ?
Cl7 C98 H98 108.7 . . ?
Cl7 C98 Cl9 117.8(3) . . ?
Cl7 C98 Cl11 103.4(3) . . ?
Cl9 C98 H98 108.7 . . ?
Cl9 C98 Cl11 109.4(3) . . ?
Cl11 C98 H98 108.7 . . ?
Cl8 C98 H98A 111.7 . . ?
Cl10 C98 H98A 111.7 . . ?
Cl10 C98 Cl8 95.3(6) . . ?
Cl12 C98 H98A 111.7 . . ?
Cl12 C98 Cl8 111.0(5) . . ?
Cl12 C98 Cl10 114.5(7) . . ?
Cl52 C109 H109 109.2 . . ?
Cl52 C109 Cl53 115.4(5) . . ?
Cl52 C109 Cl54 104.7(3) . . ?
Cl53 C109 H109 109.2 . . ?
Cl53 C109 Cl54 108.9(5) . . ?
Cl54 C109 H109 109.2 . . ?
Cl49 C109 H10A 112.5 . . ?
Cl50 C109 H10A 112.5 . . ?
Cl50 C109 Cl49 104.0(5) . . ?
Cl51 C109 H10A 112.5 . . ?
Cl51 C109 Cl49 95.0(4) . . ?
Cl51 C109 Cl50 118.5(5) . . ?
Cl1 C102 H102 108.1 . . ?
Cl2 C102 Cl1 110.4(2) . . ?
Cl2 C102 H102 108.1 . . ?
Cl3 C102 Cl1 110.7(3) . . ?
Cl3 C102 Cl2 111.4(2) . . ?
Cl3 C102 H102 108.1 . . ?
C107 Cl43 Cl43 148.8(14) . 2_776 ?
Cl43 C107 Cl44 104.1(14) . . ?
Cl43 C107 Cl45 111.5(15) . . ?
Cl43 C107 H107 113.5 . . ?
Cl44 C107 H107 113.5 . . ?
Cl45 C107 Cl44 99.5(14) . . ?
Cl45 C107 H107 113.5 . . ?
Cl40 C110 Cl41 110.4(4) . . ?
Cl40 C110 Cl42 112.1(5) . . ?
Cl40 C110 H110 108.5 . . ?
Cl41 C110 Cl42 108.7(4) . . ?
Cl41 C110 H110 108.5 . . ?
Cl42 C110 H110 108.5 . . ?
Cl25 C106 Cl26 112.4(2) . . ?
Cl25 C106 Cl27 108.4(3) . . ?
Cl25 C106 H106 108.9 . . ?
Cl26 C106 Cl27 109.4(2) . . ?
Cl26 C106 H106 108.9 . . ?
Cl27 C106 H106 108.9 . . ?
Cl13 C99 Cl14 107.3(5) . . ?
Cl13 C99 H99 109.1 . . ?
Cl14 C99 H99 109.1 . . ?
Cl15 C99 Cl13 111.9(4) . . ?
Cl15 C99 Cl14 110.3(4) . . ?
Cl15 C99 H99 109.1 . . ?
Cl28 C97 Cl29 109.1(3) . . ?
Cl28 C97 H97 109.0 . . ?
Cl29 C97 H97 109.0 . . ?
Cl30 C97 Cl28 109.5(3) . . ?
Cl30 C97 Cl29 111.2(2) . . ?
Cl30 C97 H97 109.0 . . ?
Cl19 C105 Cl21 119.1(11) . . ?
Cl19 C105 H105 105.2 . . ?
Cl20 C105 Cl19 107.2(10) . . ?
Cl20 C105 Cl21 113.7(11) . . ?
Cl20 C105 H105 105.2 . . ?
Cl21 C105 H105 105.2 . . ?
Cl22 C104 Cl23 114.4(5) . . ?
Cl22 C104 Cl24 105.2(4) . . ?
Cl22 C104 H104 109.4 . . ?
Cl23 C104 Cl24 108.8(4) . . ?
Cl23 C104 H104 109.4 . . ?
Cl24 C104 H104 109.4 . . ?
Cl4 C101 H101 108.6 . . ?
Cl5 C101 Cl4 110.1(2) . . ?
Cl5 C101 H101 108.6 . . ?
Cl6 C101 Cl4 109.7(3) . . ?
Cl6 C101 Cl5 111.3(2) . . ?
Cl6 C101 H101 108.6 . . ?
C112 Cl35 Cl36 139.6(6) . 2_777 ?
C112 Cl36 Cl35 102.3(6) . 2_777 ?
Cl31 C103 Cl33 110.0(2) . . ?
Cl31 C103 H103 108.5 . . ?
Cl33 C103 H103 108.5 . . ?
Cl32 C103 Cl31 110.3(3) . . ?
Cl32 C103 Cl33 111.0(2) . . ?
Cl32 C103 H103 108.5 . . ?
Cl37 C111 Cl39 106.3(8) . . ?
Cl37 C111 H111 107.8 . . ?
Cl38 C111 Cl37 116.3(8) . . ?
Cl38 C111 Cl39 110.4(8) . . ?
Cl38 C111 H111 107.8 . . ?
Cl39 C111 H111 107.8 . . ?
Cl16 C100 Cl17 104.0(7) . . ?
Cl16 C100 Cl18 118.4(10) . . ?
Cl16 C100 H100 108.2 . . ?
Cl17 C100 H100 108.2 . . ?
Cl18 C100 Cl17 109.6(9) . . ?
Cl18 C100 H100 108.2 . . ?
Cl46 C108 H108 108.9 . . ?
Cl47 C108 Cl46 110.6(7) . . ?
Cl47 C108 H108 108.9 . . ?
Cl48 C108 Cl46 107.7(6) . . ?
Cl48 C108 Cl47 112.0(7) . . ?
Cl48 C108 H108 108.9 . . ?
Cl34 C112 Cl35 114.7(9) . . ?
Cl34 C112 Cl36 109.2(9) . . ?
Cl34 C112 H112 106.8 . . ?
Cl35 C112 Cl36 112.1(9) . . ?
Cl35 C112 H112 106.8 . . ?
Cl36 C112 H112 106.8 . . ?
Cl55 C113 Cl56 102.5(9) . . ?
Cl55 C113 H113 112.6 . . ?
Cl55 C113 Cl57 105.2(11) . . ?
Cl56 C113 H113 112.6 . . ?
Cl57 C113 Cl56 110.7(11) . . ?
Cl57 C113 H113 112.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C95 C96 N1 -63.7(3) . . . . ?
N3 C85 C86 N4 -69.2(4) . . . . ?
N6 C93 C94 N5 -69.8(4) . . . . ?
N8 C87 C88 N7 -66.7(4) . . . . ?
N10 C89 C90 N9 -68.8(4) . . . . ?
N11 C91 C92 N12 -64.8(4) . . . . ?
C49 C50 C51 C52 -1.0(4) . . . . ?
C49 C50 C51 C56 -178.4(3) . . . . ?
C50 C49 C54 C53 1.3(4) . . . . ?
C50 C49 C55 N1 -167.3(3) . . . . ?
C50 C51 C52 C53 0.8(4) . . . . ?
C50 C51 C56 N8 -0.7(4) . . . . ?
C51 C52 C53 C54 0.5(4) . . . . ?
C51 C52 C53 C57 -176.1(3) . . . . ?
C52 C51 C56 N8 -178.0(3) . . . . ?
C52 C53 C54 C49 -1.5(4) . . . . ?
C52 C53 C57 N9 10.5(5) . . . . ?
C54 C49 C50 C51 0.0(4) . . . . ?
C54 C49 C55 N1 10.0(5) . . . . ?
C54 C53 C57 N9 -166.1(3) . . . . ?
C55 N1 C96 C95 118.2(3) . . . . ?
C55 C49 C50 C51 177.3(3) . . . . ?
C55 C49 C54 C53 -176.0(3) . . . . ?
C56 N8 C87 C88 125.6(3) . . . . ?
C56 C51 C52 C53 178.2(3) . . . . ?
C57 N9 C90 C89 120.4(3) . . . . ?
C57 C53 C54 C49 175.1(3) . . . . ?
C58 C59 C60 C61 0.8(5) . . . . ?
C58 C59 C60 C65 -179.1(3) . . . . ?
C59 C58 C63 C62 -0.1(5) . . . . ?
C59 C58 C64 N10 -172.6(3) . . . . ?
C59 C60 C61 C62 -0.4(5) . . . . ?
C59 C60 C65 N11 2.1(5) . . . . ?
C60 C61 C62 C63 -0.3(5) . . . . ?
C60 C61 C62 C66 -178.1(3) . . . . ?
C61 C60 C65 N11 -177.8(3) . . . . ?
C61 C62 C63 C58 0.5(5) . . . . ?
C61 C62 C66 N4 -1.4(5) . . . . ?
C63 C58 C59 C60 -0.5(5) . . . . ?
C63 C58 C64 N10 9.0(5) . . . . ?
C63 C62 C66 N4 -179.1(3) . . . . ?
C64 N10 C89 C90 123.4(3) . . . . ?
C64 C58 C59 C60 -178.9(3) . . . . ?
C64 C58 C63 C62 178.2(3) . . . . ?
C65 N11 C91 C92 118.2(4) . . . . ?
C65 C60 C61 C62 179.6(3) . . . . ?
C66 N4 C86 C85 128.5(4) . . . . ?
C66 C62 C63 C58 178.4(3) . . . . ?
C67 C68 C69 C70 0.5(5) . . . . ?
C67 C68 C69 C74 -179.0(3) . . . . ?
C68 C67 C72 C71 -0.4(5) . . . . ?
C68 C67 C73 N3 178.3(3) . . . . ?
C68 C69 C70 C71 0.2(5) . . . . ?
C68 C69 C74 N6 7.2(5) . . . . ?
C69 C70 C71 C72 -1.0(5) . . . . ?
C69 C70 C71 C75 176.7(3) . . . . ?
C70 C69 C74 N6 -172.3(3) . . . . ?
C70 C71 C72 C67 1.1(5) . . . . ?
C70 C71 C75 N2 -5.3(5) . . . . ?
C72 C67 C68 C69 -0.4(5) . . . . ?
C72 C67 C73 N3 -1.6(5) . . . . ?
C72 C71 C75 N2 172.3(3) . . . . ?
C73 N3 C85 C86 120.1(4) . . . . ?
C73 C67 C68 C69 179.7(3) . . . . ?
C73 C67 C72 C71 179.5(3) . . . . ?
C74 N6 C93 C94 126.8(3) . . . . ?
C74 C69 C70 C71 179.7(3) . . . . ?
C75 N2 C95 C96 125.2(3) . . . . ?
C75 C71 C72 C67 -176.6(3) . . . . ?
C76 C77 C78 C79 -0.6(5) . . . . ?
C76 C77 C78 C83 176.9(3) . . . . ?
C77 C76 C81 C80 -0.1(5) . . . . ?
C77 C76 C82 N7 2.3(5) . . . . ?
C77 C78 C79 C80 0.8(5) . . . . ?
C77 C78 C83 N12 -170.4(3) . . . . ?
C78 C79 C80 C81 -0.6(5) . . . . ?
C78 C79 C80 C84 178.3(3) . . . . ?
C79 C78 C83 N12 7.0(5) . . . . ?
C79 C80 C81 C76 0.2(5) . . . . ?
C79 C80 C84 N5 -172.0(3) . . . . ?
C81 C76 C77 C78 0.3(5) . . . . ?
C81 C76 C82 N7 -176.3(3) . . . . ?
C81 C80 C84 N5 6.9(5) . . . . ?
C82 N7 C88 C87 119.6(3) . . . . ?
C82 C76 C77 C78 -178.3(3) . . . . ?
C82 C76 C81 C80 178.6(3) . . . . ?
C83 N12 C92 C91 115.7(4) . . . . ?
C83 C78 C79 C80 -176.6(3) . . . . ?
C84 N5 C94 C93 123.7(4) . . . . ?
C84 C80 C81 C76 -178.6(3) . . . . ?
C85 N3 C73 C67 -179.7(3) . . . . ?
C86 N4 C66 C62 174.8(3) . . . . ?
C87 N8 C56 C51 178.3(3) . . . . ?
C88 N7 C82 C76 -178.8(3) . . . . ?
C89 N10 C64 C58 -177.2(3) . . . . ?
C90 N9 C57 C53 179.0(3) . . . . ?
C91 N11 C65 C60 178.8(3) . . . . ?
C92 N12 C83 C78 179.0(3) . . . . ?
C93 N6 C74 C69 178.9(3) . . . . ?
C94 N5 C84 C80 179.5(3) . . . . ?
C95 N2 C75 C71 -179.6(3) . . . . ?
C96 N1 C55 C49 178.8(3) . . . . ?
N14 C45 C46 N13 -69.1(4) . . . . ?
N15 C47 C48 N16 -66.5(4) . . . . ?
N17 C43 C44 N18 -62.7(4) . . . . ?
N19 C37 C38 N20 -66.5(4) . . . . ?
N21 C41 C42 N22 -70.3(3) . . . . ?
N23 C39 C40 N24 -67.4(4) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C1 C2 C7 N20 11.5(5) . . . . ?
C1 C6 C9 N21 -169.2(3) . . . . ?
C2 C1 C6 C5 -1.4(4) . . . . ?
C2 C1 C6 C9 177.9(3) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C2 C3 C4 C8 -179.7(3) . . . . ?
C3 C2 C7 N20 -166.5(3) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C3 C4 C8 N16 -0.5(5) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
C4 C5 C6 C9 -178.7(3) . . . . ?
C5 C4 C8 N16 -179.5(3) . . . . ?
C5 C6 C9 N21 10.0(4) . . . . ?
C6 C1 C2 C3 1.1(4) . . . . ?
C6 C1 C2 C7 -176.8(3) . . . . ?
C7 N20 C38 C37 117.7(3) . . . . ?
C7 C2 C3 C4 178.0(3) . . . . ?
C8 N16 C48 C47 125.0(3) . . . . ?
C8 C4 C5 C6 179.5(3) . . . . ?
C9 N21 C41 C42 119.2(3) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C10 C11 C12 C17 178.8(3) . . . . ?
C11 C10 C15 C14 -1.1(4) . . . . ?
C11 C10 C16 N22 7.5(5) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C11 C12 C17 N24 178.6(3) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C12 C13 C14 C18 -179.5(3) . . . . ?
C13 C12 C17 N24 -2.9(5) . . . . ?
C13 C14 C15 C10 0.8(4) . . . . ?
C13 C14 C18 N18 -175.7(3) . . . . ?
C15 C10 C11 C12 0.6(4) . . . . ?
C15 C10 C16 N22 -174.4(3) . . . . ?
C15 C14 C18 N18 4.8(5) . . . . ?
C16 N22 C42 C41 126.9(3) . . . . ?
C16 C10 C11 C12 178.7(3) . . . . ?
C16 C10 C15 C14 -179.2(3) . . . . ?
C17 N24 C40 C39 130.3(3) . . . . ?
C17 C12 C13 C14 -179.0(3) . . . . ?
C18 N18 C44 C43 115.3(3) . . . . ?
C18 C14 C15 C10 -179.7(3) . . . . ?
C19 C20 C21 C22 -0.3(5) . . . . ?
C19 C20 C21 C26 179.5(3) . . . . ?
C20 C19 C24 C23 -1.0(5) . . . . ?
C20 C19 C25 N23 173.9(3) . . . . ?
C20 C21 C22 C23 1.0(5) . . . . ?
C20 C21 C26 N13 6.8(5) . . . . ?
C21 C22 C23 C24 -1.8(5) . . . . ?
C21 C22 C23 C27 176.7(3) . . . . ?
C22 C21 C26 N13 -173.4(3) . . . . ?
C22 C23 C24 C19 1.7(5) . . . . ?
C22 C23 C27 N19 -8.1(5) . . . . ?
C24 C19 C20 C21 0.2(5) . . . . ?
C24 C19 C25 N23 -6.2(5) . . . . ?
C24 C23 C27 N19 170.4(3) . . . . ?
C25 N23 C39 C40 125.2(3) . . . . ?
C25 C19 C20 C21 -179.9(3) . . . . ?
C25 C19 C24 C23 179.2(3) . . . . ?
C26 N13 C46 C45 124.9(3) . . . . ?
C26 C21 C22 C23 -178.7(3) . . . . ?
C27 N19 C37 C38 130.4(3) . . . . ?
C27 C23 C24 C19 -176.8(3) . . . . ?
C28 C29 C30 C31 1.2(5) . . . . ?
C28 C29 C30 C34 -175.5(3) . . . . ?
C29 C28 C33 C32 0.9(5) . . . . ?
C29 C28 C36 N14 -167.3(3) . . . . ?
C29 C30 C31 C32 -0.6(5) . . . . ?
C29 C30 C34 N17 0.0(5) . . . . ?
C30 C31 C32 C33 0.2(4) . . . . ?
C30 C31 C32 C35 -175.4(3) . . . . ?
C31 C30 C34 N17 -176.6(3) . . . . ?
C31 C32 C33 C28 -0.4(4) . . . . ?
C31 C32 C35 N15 7.7(5) . . . . ?
C33 C28 C29 C30 -1.3(5) . . . . ?
C33 C28 C36 N14 9.3(5) . . . . ?
C33 C32 C35 N15 -168.0(3) . . . . ?
C34 N17 C43 C44 120.5(3) . . . . ?
C34 C30 C31 C32 176.1(3) . . . . ?
C35 N15 C47 C48 114.3(3) . . . . ?
C35 C32 C33 C28 175.4(3) . . . . ?
C36 N14 C45 C46 122.3(4) . . . . ?
C36 C28 C29 C30 175.3(3) . . . . ?
C36 C28 C33 C32 -175.6(3) . . . . ?
C37 N19 C27 C23 179.9(3) . . . . ?
C38 N20 C7 C2 178.4(3) . . . . ?
C39 N23 C25 C19 179.9(3) . . . . ?
C40 N24 C17 C12 174.7(3) . . . . ?
C41 N21 C9 C6 179.8(3) . . . . ?
C42 N22 C16 C10 -178.9(3) . . . . ?
C43 N17 C34 C30 177.9(3) . . . . ?
C44 N18 C18 C14 -179.0(3) . . . . ?
C45 N14 C36 C28 177.7(3) . . . . ?
C46 N13 C26 C21 -179.3(3) . . . . ?
C47 N15 C35 C32 179.7(3) . . . . ?
C48 N16 C8 C4 178.8(3) . . . . ?
Cl43 Cl43 C107 Cl44 128(2) 2_776 . . . ?
Cl43 Cl43 C107 Cl45 -125(3) 2_776 . . . ?
Cl35 Cl36 C112 Cl34 149.9(8) 2_777 . . . ?
Cl35 Cl36 C112 Cl35 21.6(10) 2_777 . . . ?
Cl36 Cl35 C112 Cl34 -159.0(6) 2_777 . . . ?
Cl36 Cl35 C112 Cl36 -33.8(15) 2_777 . . . ?

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