# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_180424_liupr02_170
_database_code_depnum_ccdc_archive 'CCDC 1873506'
_audit_update_record             
;
2018-10-16 deposited with the CCDC.
2018-12-04 downloaded from the CCDC.
;
_audit_creation_date             2018-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H30'
_chemical_formula_sum            'C35 H30'
_chemical_formula_weight         450.59
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H'
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'

_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           31
_space_group_name_H-M_alt        'P m n 21'
_space_group_name_Hall           'P 2ac -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, z+1/2'
'-x, y, z'

_cell_length_a                   44.902(3)
_cell_length_b                   11.1591(10)
_cell_length_c                   10.6337(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5328.1(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2740
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1961
_cell_measurement_theta_min      2.9696
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16649
_diffrn_reflns_point_group_measured_fraction_full 0.832
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.976
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -85.00    1.25   0.7500   27.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683  -38.0000   90.0000 115

#__ type_ start__ end____ width___ exp.time_
  2 omega  -22.00   34.25   0.7500   27.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   77.0000 -120.0000 75
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0018220000
_diffrn_orient_matrix_UB_12      -0.0322086000
_diffrn_orient_matrix_UB_13      -0.0569794000
_diffrn_orient_matrix_UB_21      -0.0114454000
_diffrn_orient_matrix_UB_22      -0.0346816000
_diffrn_orient_matrix_UB_23      0.0281571000
_diffrn_orient_matrix_UB_31      -0.0107471000
_diffrn_orient_matrix_UB_32      0.0423782000
_diffrn_orient_matrix_UB_33      -0.0203140000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.577
_reflns_Friedel_fraction_full    0.649
_reflns_Friedel_fraction_max     0.645
_reflns_number_gt                5003
_reflns_number_total             8228
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.130
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 1263 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -10.0(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         8228
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      1.034
_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)+(0.0587P)²+0.2831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1705
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C15(H15A,H15B), C22(H22A,H22B), C29(H29A,H29B),
 C36(H36A,H36B), C43(H43A,H43B), C50(H50A,H50B), C54(H54A,H54B), C61(H61A,H61B),
  C68(H68A,H68B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28),
  C31(H31), C32(H32), C34(H34), C35(H35), C38(H38), C39(H39), C41(H41),
 C42(H42), C45(H45), C46(H46), C48(H48), C49(H49), C52(H52), C53(H53), C56(H56),
  C57(H57), C59(H59), C60(H60), C63(H63), C64(H64), C66(H66), C67(H67),
 C70(H70), C71(H71)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.85459(13) 0.6239(5) -0.0705(7) 0.0911(19) Uani 1 1 d . . . . .
H1A H 0.862746 0.583087 0.002309 0.109 Uiso 1 1 calc R . . . .
H1B H 0.870359 0.631858 -0.132287 0.109 Uiso 1 1 calc R . . . .
C2 C 0.84399(11) 0.7467(5) -0.0322(6) 0.0700(14) Uani 1 1 d . . . . .
C3 C 0.85659(13) 0.8500(6) -0.0737(7) 0.093(2) Uani 1 1 d . . . . .
H3 H 0.872972 0.845349 -0.127041 0.111 Uiso 1 1 calc R . . . .
C4 C 0.84607(14) 0.9610(6) -0.0401(7) 0.096(2) Uani 1 1 d . . . . .
H4 H 0.855313 1.028995 -0.072263 0.115 Uiso 1 1 calc R . . . .
C5 C 0.82249(12) 0.9742(5) 0.0389(6) 0.0746(15) Uani 1 1 d . . . . .
C6 C 0.80964(16) 0.8697(6) 0.0835(7) 0.107(2) Uani 1 1 d . . . . .
H6 H 0.793479 0.873861 0.138070 0.129 Uiso 1 1 calc R . . . .
C7 C 0.82059(16) 0.7598(6) 0.0477(7) 0.102(2) Uani 1 1 d . . . . .
H7 H 0.811566 0.691259 0.079646 0.123 Uiso 1 1 calc R . . . .
C8 C 0.81058(14) 1.0956(5) 0.0758(8) 0.101(2) Uani 1 1 d . . . . .
H8A H 0.818156 1.115863 0.158551 0.122 Uiso 1 1 calc R . . . .
H8B H 0.818126 1.154817 0.017103 0.122 Uiso 1 1 calc R . . . .
C9 C 0.77720(14) 1.1034(5) 0.0783(7) 0.0808(16) Uani 1 1 d . . . . .
C10 C 0.76129(17) 1.1309(5) 0.1861(6) 0.0884(19) Uani 1 1 d . . . . .
H10 H 0.771557 1.148716 0.259756 0.106 Uiso 1 1 calc R . . . .
C11 C 0.73051(18) 1.1326(6) 0.1867(7) 0.096(2) Uani 1 1 d . . . . .
H11 H 0.720568 1.152731 0.260479 0.115 Uiso 1 1 calc R . . . .
C12 C 0.71438(13) 1.1054(5) 0.0822(7) 0.0834(17) Uani 1 1 d . . . . .
C13 C 0.73002(14) 1.0790(6) -0.0259(6) 0.0870(17) Uani 1 1 d . . . . .
H13 H 0.719584 1.060513 -0.098940 0.104 Uiso 1 1 calc R . . . .
C14 C 0.76091(13) 1.0791(5) -0.0287(6) 0.0831(17) Uani 1 1 d . . . . .
H14 H 0.770765 1.062681 -0.103654 0.100 Uiso 1 1 calc R . . . .
C15 C 0.68100(14) 1.0987(6) 0.0832(8) 0.109(2) Uani 1 1 d . . . . .
H15A H 0.673100 1.157502 0.024858 0.131 Uiso 1 1 calc R . . . .
H15B H 0.673816 1.118847 0.166592 0.131 Uiso 1 1 calc R . . . .
C16 C 0.66964(12) 0.9765(6) 0.0475(7) 0.0808(17) Uani 1 1 d . . . . .
C17 C 0.65592(13) 0.9560(7) -0.0644(7) 0.0885(19) Uani 1 1 d . . . . .
H17 H 0.652525 1.020067 -0.118462 0.106 Uiso 1 1 calc R . . . .
C18 C 0.64675(12) 0.8413(7) -0.1007(6) 0.0853(18) Uani 1 1 d . . . . .
H18 H 0.636667 0.830707 -0.176229 0.102 Uiso 1 1 calc R . . . .
C19 C 0.65256(11) 0.7449(6) -0.0255(6) 0.0768(15) Uani 1 1 d . . . . .
C20 C 0.66586(12) 0.7664(6) 0.0877(7) 0.0870(18) Uani 1 1 d . . . . .
H20 H 0.669326 0.702102 0.141377 0.104 Uiso 1 1 calc R . . . .
C21 C 0.67434(15) 0.8790(7) 0.1258(7) 0.095(2) Uani 1 1 d . . . . .
H21 H 0.683228 0.889783 0.203994 0.114 Uiso 1 1 calc R . . . .
C22 C 0.64553(13) 0.6192(6) -0.0687(7) 0.100(2) Uani 1 1 d . . . . .
H22A H 0.630387 0.622727 -0.133607 0.120 Uiso 1 1 calc R . . . .
H22B H 0.637440 0.574222 0.001484 0.120 Uiso 1 1 calc R . . . .
C23 C 0.67245(12) 0.5541(6) -0.1195(6) 0.0760(15) Uani 1 1 d . . . . .
C24 C 0.67551(15) 0.4341(6) -0.1101(6) 0.0882(18) Uani 1 1 d . . . . .
H24 H 0.660455 0.389876 -0.072029 0.106 Uiso 1 1 calc R . . . .
C25 C 0.70033(16) 0.3750(6) -0.1554(7) 0.096(2) Uani 1 1 d . . . . .
H25 H 0.701630 0.292469 -0.145007 0.116 Uiso 1 1 calc R . . . .
C26 C 0.72307(13) 0.4336(5) -0.2151(6) 0.0792(17) Uani 1 1 d . . . . .
C27 C 0.71989(16) 0.5551(7) -0.2237(9) 0.129(3) Uani 1 1 d . . . . .
H27 H 0.734885 0.599669 -0.261806 0.155 Uiso 1 1 calc R . . . .
C28 C 0.69536(16) 0.6132(7) -0.1782(10) 0.143(4) Uani 1 1 d . . . . .
H28 H 0.694150 0.695902 -0.187426 0.172 Uiso 1 1 calc R . . . .
C29 C 0.75059(14) 0.3696(6) -0.2636(8) 0.098(2) Uani 1 1 d . . . . .
H29A H 0.750215 0.286866 -0.235656 0.117 Uiso 1 1 calc R . . . .
H29B H 0.750323 0.369696 -0.354846 0.117 Uiso 1 1 calc R . . . .
C30 C 0.77897(14) 0.4284(6) -0.2182(7) 0.0827(18) Uani 1 1 d . . . . .
C31 C 0.78989(15) 0.4051(5) -0.0996(8) 0.0940(19) Uani 1 1 d . . . . .
H31 H 0.780448 0.348400 -0.049404 0.113 Uiso 1 1 calc R . . . .
C32 C 0.81492(15) 0.4652(6) -0.0533(7) 0.0940(19) Uani 1 1 d . . . . .
H32 H 0.821793 0.448434 0.027315 0.113 Uiso 1 1 calc R . . . .
C33 C 0.82950(12) 0.5491(5) -0.1257(7) 0.0785(17) Uani 1 1 d . . . . .
C34 C 0.81923(14) 0.5674(6) -0.2455(7) 0.0869(18) Uani 1 1 d . . . . .
H34 H 0.829220 0.621406 -0.297100 0.104 Uiso 1 1 calc R . . . .
C35 C 0.79458(14) 0.5086(6) -0.2923(6) 0.0888(18) Uani 1 1 d . . . . .
H35 H 0.788397 0.523005 -0.374407 0.107 Uiso 1 1 calc R . . . .
C36 C 1.000000 0.9522(8) 0.0164(8) 0.081(2) Uani 1 2 d S T P . .
H36A H 1.000000 1.038994 0.021983 0.098 Uiso 1 2 calc RS T P . .
H36B H 1.000000 0.930784 -0.072018 0.098 Uiso 1 2 calc RS T P . .
C37 C 0.97188(12) 0.9043(6) 0.0772(6) 0.0703(15) Uani 1 1 d . . . . .
C38 C 0.95697(14) 0.8093(6) 0.0294(6) 0.0811(17) Uani 1 1 d . . . . .
H38 H 0.963850 0.773732 -0.044150 0.097 Uiso 1 1 calc R . . . .
C39 C 0.93164(14) 0.7631(6) 0.0872(6) 0.0796(16) Uani 1 1 d . . . . .
H39 H 0.921967 0.697893 0.051304 0.095 Uiso 1 1 calc R . . . .
C40 C 0.92069(12) 0.8118(6) 0.1957(5) 0.0681(15) Uani 1 1 d . . . . .
C41 C 0.93571(14) 0.9098(7) 0.2411(6) 0.0910(19) Uani 1 1 d . . . . .
H41 H 0.928781 0.946102 0.314223 0.109 Uiso 1 1 calc R . . . .
C42 C 0.96029(15) 0.9563(6) 0.1842(6) 0.0879(19) Uani 1 1 d . . . . .
H42 H 0.969367 1.023995 0.217820 0.105 Uiso 1 1 calc R . . . .
C43 C 0.89396(12) 0.7585(6) 0.2624(6) 0.0835(18) Uani 1 1 d . . . . .
H43A H 0.878785 0.819611 0.272366 0.100 Uiso 1 1 calc R . . . .
H43B H 0.885674 0.694526 0.211526 0.100 Uiso 1 1 calc R . . . .
C44 C 0.90229(11) 0.7098(5) 0.3896(6) 0.0675(15) Uani 1 1 d . . . . .
C45 C 0.91652(12) 0.5999(6) 0.4022(5) 0.0728(15) Uani 1 1 d . . . . .
H45 H 0.919597 0.553475 0.330717 0.087 Uiso 1 1 calc R . . . .
C46 C 0.92608(13) 0.5580(6) 0.5145(6) 0.0761(16) Uani 1 1 d . . . . .
H46 H 0.935319 0.483461 0.518238 0.091 Uiso 1 1 calc R . . . .
C47 C 0.92241(12) 0.6237(6) 0.6248(5) 0.0659(15) Uani 1 1 d . . . . .
C48 C 0.90781(12) 0.7316(6) 0.6144(6) 0.0753(17) Uani 1 1 d . . . . .
H48 H 0.904606 0.777412 0.686217 0.090 Uiso 1 1 calc R . . . .
C49 C 0.89769(12) 0.7737(6) 0.4984(6) 0.0748(16) Uani 1 1 d . . . . .
H49 H 0.887629 0.846431 0.494710 0.090 Uiso 1 1 calc R . . . .
C50 C 0.93506(13) 0.5793(6) 0.7466(6) 0.0859(18) Uani 1 1 d . . . . .
H50A H 0.928053 0.498291 0.761353 0.103 Uiso 1 1 calc R . . . .
H50B H 0.927714 0.629236 0.814572 0.103 Uiso 1 1 calc R . . . .
C51 C 0.96861(12) 0.5798(6) 0.7492(5) 0.0681(15) Uani 1 1 d . . . . .
C52 C 0.98474(13) 0.4846(6) 0.7947(5) 0.0796(17) Uani 1 1 d . . . . .
H52 H 0.974675 0.418355 0.826471 0.096 Uiso 1 1 calc R . . . .
C53 C 0.98455(12) 0.6773(5) 0.7066(5) 0.0787(17) Uani 1 1 d . . . . .
H53 H 0.974387 0.744360 0.677355 0.094 Uiso 1 1 calc R . . . .
C54 C 0.500000 0.5459(8) 0.8082(8) 0.080(2) Uani 1 2 d S T P . .
H54A H 0.500000 0.459052 0.803551 0.096 Uiso 1 2 calc RS T P . .
H54B H 0.500000 0.568094 0.896415 0.096 Uiso 1 2 calc RS T P . .
C55 C 0.52823(11) 0.5931(5) 0.7471(5) 0.0670(15) Uani 1 1 d . . . . .
C56 C 0.53970(14) 0.5400(6) 0.6413(6) 0.0804(17) Uani 1 1 d . . . . .
H56 H 0.530163 0.473527 0.607166 0.097 Uiso 1 1 calc R . . . .
C57 C 0.56525(13) 0.5837(6) 0.5845(6) 0.0840(17) Uani 1 1 d . . . . .
H57 H 0.572894 0.544490 0.514367 0.101 Uiso 1 1 calc R . . . .
C58 C 0.57957(11) 0.6841(6) 0.6298(6) 0.0692(15) Uani 1 1 d . . . . .
C59 C 0.56820(13) 0.7353(6) 0.7364(6) 0.0802(16) Uani 1 1 d . . . . .
H59 H 0.577858 0.800933 0.771633 0.096 Uiso 1 1 calc R . . . .
C60 C 0.54244(14) 0.6913(6) 0.7933(6) 0.0805(17) Uani 1 1 d . . . . .
H60 H 0.534861 0.729696 0.863987 0.097 Uiso 1 1 calc R . . . .
C61 C 0.60638(12) 0.7349(7) 0.5617(6) 0.091(2) Uani 1 1 d . . . . .
H61A H 0.621296 0.672752 0.551749 0.109 Uiso 1 1 calc R . . . .
H61B H 0.615022 0.798912 0.611460 0.109 Uiso 1 1 calc R . . . .
C62 C 0.59768(12) 0.7831(6) 0.4332(6) 0.0703(15) Uani 1 1 d . . . . .
C63 C 0.60442(14) 0.7248(6) 0.3229(7) 0.0872(19) Uani 1 1 d . . . . .
H63 H 0.615912 0.655446 0.325247 0.105 Uiso 1 1 calc R . . . .
C64 C 0.59442(15) 0.7675(7) 0.2092(6) 0.091(2) Uani 1 1 d . . . . .
H64 H 0.599296 0.726244 0.136095 0.110 Uiso 1 1 calc R . . . .
C65 C 0.57751(14) 0.8689(6) 0.2009(5) 0.0766(17) Uani 1 1 d . . . . .
C66 C 0.57168(15) 0.9303(6) 0.3095(6) 0.0843(18) Uani 1 1 d . . . . .
H66 H 0.561054 1.001799 0.306046 0.101 Uiso 1 1 calc R . . . .
C67 C 0.58144(14) 0.8872(6) 0.4245(5) 0.0853(19) Uani 1 1 d . . . . .
H67 H 0.576917 0.929562 0.497344 0.102 Uiso 1 1 calc R . . . .
C68 C 0.56481(16) 0.9119(7) 0.0770(6) 0.102(2) Uani 1 1 d . . . . .
H68A H 0.572213 0.992058 0.060520 0.123 Uiso 1 1 calc R . . . .
H68B H 0.572010 0.860126 0.010386 0.123 Uiso 1 1 calc R . . . .
C69 C 0.53160(15) 0.9143(6) 0.0727(6) 0.0835(18) Uani 1 1 d . . . . .
C70 C 0.51528(15) 1.0114(5) 0.0320(5) 0.097(2) Uani 1 1 d . . . . .
H70 H 0.525308 1.079173 0.003627 0.116 Uiso 1 1 calc R . . . .
C71 C 0.51535(13) 0.8139(6) 0.1105(5) 0.0836(17) Uani 1 1 d . . . . .
H71 H 0.525469 0.745421 0.136325 0.100 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.507(8) . ?
C1 C33 1.520(8) . ?
C2 C3 1.358(8) . ?
C2 C7 1.359(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.360(8) . ?
C5 C6 1.385(8) . ?
C5 C8 1.509(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.375(8) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.501(8) . ?
C9 C10 1.385(9) . ?
C9 C14 1.380(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.361(9) . ?
C12 C13 1.379(8) . ?
C12 C15 1.501(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(8) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.505(9) . ?
C16 C17 1.360(9) . ?
C16 C21 1.386(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.398(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.366(8) . ?
C19 C20 1.366(9) . ?
C19 C22 1.508(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(8) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.510(8) . ?
C23 C24 1.350(8) . ?
C23 C28 1.372(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.368(8) . ?
C26 C27 1.367(8) . ?
C26 C29 1.517(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.366(9) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.513(8) . ?
C30 C31 1.378(9) . ?
C30 C35 1.383(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.398(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.377(8) . ?
C33 C34 1.371(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.380(9) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.517(7) . ?
C36 C37 1.517(7) 4_755 ?
C37 C38 1.353(8) . ?
C37 C42 1.379(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.391(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.366(8) . ?
C40 C41 1.373(8) . ?
C40 C43 1.516(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.361(9) . ?
C42 H42 0.9300 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.504(8) . ?
C44 C45 1.389(8) . ?
C44 C49 1.375(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.353(8) . ?
C46 H46 0.9300 . ?
C46 C47 1.393(7) . ?
C47 C48 1.375(8) . ?
C47 C50 1.499(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.396(8) . ?
C49 H49 0.9300 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.507(8) . ?
C51 C52 1.374(8) . ?
C51 C53 1.379(7) . ?
C52 C52 1.370(12) 4_755 ?
C52 H52 0.9300 . ?
C53 C53 1.388(10) 4_755 ?
C53 H53 0.9300 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.519(7) . ?
C54 C55 1.519(7) 4_655 ?
C55 C56 1.372(8) . ?
C55 C60 1.359(8) . ?
C56 H56 0.9300 . ?
C56 C57 1.385(8) . ?
C57 H57 0.9300 . ?
C57 C58 1.379(8) . ?
C58 C59 1.368(8) . ?
C58 C61 1.515(8) . ?
C59 H59 0.9300 . ?
C59 C60 1.395(8) . ?
C60 H60 0.9300 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.519(8) . ?
C62 C63 1.375(8) . ?
C62 C67 1.374(8) . ?
C63 H63 0.9300 . ?
C63 C64 1.375(10) . ?
C64 H64 0.9300 . ?
C64 C65 1.365(9) . ?
C65 C66 1.368(8) . ?
C65 C68 1.514(9) . ?
C66 H66 0.9300 . ?
C66 C67 1.386(8) . ?
C67 H67 0.9300 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C69 1.492(9) . ?
C69 C70 1.378(8) . ?
C69 C71 1.396(8) . ?
C70 C70 1.372(14) 4_655 ?
C70 H70 0.9300 . ?
C71 C71 1.378(11) 4_655 ?
C71 H71 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
C2 C1 C33 111.7(4) . . ?
C33 C1 H1A 109.3 . . ?
C33 C1 H1B 109.3 . . ?
C3 C2 C1 123.5(6) . . ?
C3 C2 C7 115.7(6) . . ?
C7 C2 C1 120.7(5) . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.5(6) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(6) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 116.4(6) . . ?
C4 C5 C8 122.3(6) . . ?
C6 C5 C8 121.3(6) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.5(6) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 123.1(6) . . ?
C2 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
C5 C8 H8A 108.7 . . ?
C5 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 C5 114.2(5) . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C10 C9 C8 122.8(7) . . ?
C14 C9 C8 120.2(7) . . ?
C14 C9 C10 116.9(6) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.5(6) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.7(7) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 117.2(6) . . ?
C11 C12 C15 122.5(7) . . ?
C13 C12 C15 120.3(7) . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.8(6) . . ?
C14 C13 H13 119.1 . . ?
C9 C14 C13 120.9(6) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C12 C15 H15A 109.1 . . ?
C12 C15 H15B 109.1 . . ?
C12 C15 C16 112.4(5) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C17 C16 C15 121.8(7) . . ?
C17 C16 C21 117.6(6) . . ?
C21 C16 C15 120.5(7) . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 121.9(6) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(6) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C22 121.0(6) . . ?
C20 C19 C18 117.4(6) . . ?
C20 C19 C22 121.6(6) . . ?
C19 C20 H20 118.6 . . ?
C19 C20 C21 122.8(6) . . ?
C21 C20 H20 118.6 . . ?
C16 C21 H21 120.1 . . ?
C20 C21 C16 119.9(7) . . ?
C20 C21 H21 120.1 . . ?
C19 C22 H22A 109.0 . . ?
C19 C22 H22B 109.0 . . ?
C19 C22 C23 112.9(5) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C24 C23 C22 122.2(6) . . ?
C24 C23 C28 115.7(6) . . ?
C28 C23 C22 122.1(6) . . ?
C23 C24 H24 119.0 . . ?
C23 C24 C25 122.0(6) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 H25 118.8 . . ?
C26 C25 C24 122.4(6) . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C29 122.7(6) . . ?
C27 C26 C25 115.3(6) . . ?
C27 C26 C29 122.0(6) . . ?
C26 C27 H27 119.0 . . ?
C26 C27 C28 122.1(6) . . ?
C28 C27 H27 119.0 . . ?
C23 C28 H28 118.7 . . ?
C27 C28 C23 122.5(7) . . ?
C27 C28 H28 118.7 . . ?
C26 C29 H29A 109.2 . . ?
C26 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 C26 111.9(5) . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C31 C30 C29 120.7(7) . . ?
C31 C30 C35 117.6(6) . . ?
C35 C30 C29 121.7(7) . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.2(6) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(7) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C1 120.7(7) . . ?
C34 C33 C1 121.7(6) . . ?
C34 C33 C32 117.5(6) . . ?
C33 C34 H34 118.9 . . ?
C33 C34 C35 122.3(6) . . ?
C35 C34 H34 118.9 . . ?
C30 C35 H35 119.7 . . ?
C34 C35 C30 120.6(7) . . ?
C34 C35 H35 119.7 . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 H36A 109.0 . . ?
C37 C36 H36A 109.0 4_755 . ?
C37 C36 H36B 109.0 . . ?
C37 C36 H36B 109.0 4_755 . ?
C37 C36 C37 112.8(6) . 4_755 ?
C38 C37 C36 121.9(6) . . ?
C38 C37 C42 116.9(6) . . ?
C42 C37 C36 121.2(6) . . ?
C37 C38 H38 119.1 . . ?
C37 C38 C39 121.9(6) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.3(6) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 C41 115.9(6) . . ?
C39 C40 C43 121.6(6) . . ?
C41 C40 C43 122.5(6) . . ?
C40 C41 H41 118.5 . . ?
C42 C41 C40 123.0(6) . . ?
C42 C41 H41 118.5 . . ?
C37 C42 H42 119.6 . . ?
C41 C42 C37 120.8(6) . . ?
C41 C42 H42 119.6 . . ?
C40 C43 H43A 109.3 . . ?
C40 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 C40 111.4(4) . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
C45 C44 C43 121.3(5) . . ?
C49 C44 C43 122.1(6) . . ?
C49 C44 C45 116.5(6) . . ?
C44 C45 H45 118.8 . . ?
C46 C45 C44 122.4(5) . . ?
C46 C45 H45 118.8 . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C47 121.6(6) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 C50 120.6(6) . . ?
C48 C47 C46 116.7(5) . . ?
C48 C47 C50 122.7(5) . . ?
C47 C48 H48 119.3 . . ?
C47 C48 C49 121.4(5) . . ?
C49 C48 H48 119.3 . . ?
C44 C49 C48 121.4(6) . . ?
C44 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C47 C50 H50A 108.9 . . ?
C47 C50 H50B 108.9 . . ?
C47 C50 C51 113.2(5) . . ?
H50A C50 H50B 107.8 . . ?
C51 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
C52 C51 C50 122.1(5) . . ?
C52 C51 C53 116.9(5) . . ?
C53 C51 C50 121.0(5) . . ?
C51 C52 H52 119.1 . . ?
C52 C52 C51 121.8(3) 4_755 . ?
C52 C52 H52 119.1 4_755 . ?
C51 C53 C53 121.3(3) . 4_755 ?
C51 C53 H53 119.4 . . ?
C53 C53 H53 119.4 4_755 . ?
H54A C54 H54B 107.8 . . ?
C55 C54 H54A 109.0 . . ?
C55 C54 H54A 109.0 4_655 . ?
C55 C54 H54B 109.0 4_655 . ?
C55 C54 H54B 109.0 . . ?
C55 C54 C55 113.1(6) 4_655 . ?
C56 C55 C54 120.9(6) . . ?
C60 C55 C54 121.1(6) . . ?
C60 C55 C56 117.9(5) . . ?
C55 C56 H56 119.5 . . ?
C55 C56 C57 121.1(6) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 H57 119.3 . . ?
C58 C57 C56 121.3(6) . . ?
C58 C57 H57 119.3 . . ?
C57 C58 C61 120.5(6) . . ?
C59 C58 C57 117.1(6) . . ?
C59 C58 C61 122.4(6) . . ?
C58 C59 H59 119.3 . . ?
C58 C59 C60 121.4(6) . . ?
C60 C59 H59 119.3 . . ?
C55 C60 C59 121.1(6) . . ?
C55 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
C58 C61 H61A 109.4 . . ?
C58 C61 H61B 109.4 . . ?
C58 C61 C62 111.0(5) . . ?
H61A C61 H61B 108.0 . . ?
C62 C61 H61A 109.4 . . ?
C62 C61 H61B 109.4 . . ?
C63 C62 C61 122.9(6) . . ?
C67 C62 C61 119.8(5) . . ?
C67 C62 C63 117.3(6) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 C62 120.9(6) . . ?
C64 C63 H63 119.5 . . ?
C63 C64 H64 119.1 . . ?
C65 C64 C63 121.7(6) . . ?
C65 C64 H64 119.1 . . ?
C64 C65 C66 117.9(6) . . ?
C64 C65 C68 121.9(6) . . ?
C66 C65 C68 120.2(7) . . ?
C65 C66 H66 119.7 . . ?
C65 C66 C67 120.7(6) . . ?
C67 C66 H66 119.7 . . ?
C62 C67 C66 121.4(5) . . ?
C62 C67 H67 119.3 . . ?
C66 C67 H67 119.3 . . ?
C65 C68 H68A 108.7 . . ?
C65 C68 H68B 108.7 . . ?
H68A C68 H68B 107.6 . . ?
C69 C68 C65 114.1(5) . . ?
C69 C68 H68A 108.7 . . ?
C69 C68 H68B 108.7 . . ?
C70 C69 C68 123.7(6) . . ?
C70 C69 C71 116.4(6) . . ?
C71 C69 C68 120.0(6) . . ?
C69 C70 H70 118.9 . . ?
C70 C70 C69 122.1(4) 4_655 . ?
C70 C70 H70 118.9 4_655 . ?
C69 C71 H71 119.2 . . ?
C71 C71 C69 121.5(4) 4_655 . ?
C71 C71 H71 119.2 4_655 . ?

_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_180625_lq_p6_2_sq
_database_code_depnum_ccdc_archive 'CCDC 1873507'
_audit_update_record             
;
2018-10-16 deposited with the CCDC.
2018-12-04 downloaded from the CCDC.
;
_audit_creation_date             2018-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H36'
_chemical_formula_sum            'C42 H36'
_chemical_formula_weight         540.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c h n o'
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'

_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                   11.3720(4)
_cell_length_b                   13.1796(6)
_cell_length_c                   24.5090(10)
_cell_angle_alpha                105.144(4)
_cell_angle_beta                 93.375(3)
_cell_angle_gamma                90.360(3)
_cell_volume                     3538.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7210
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.2505
_cell_measurement_theta_min      1.7907
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.015
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23487
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.794
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -75.00   19.50   0.7500   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683  -77.0000  -30.0000 126

#__ type_ start__ end____ width___ exp.time_
  2 omega  -36.00   59.25   0.7500   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   77.0000   90.0000 127

#__ type_ start__ end____ width___ exp.time_
  3 omega  -15.00   73.50   0.7500   40.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   38.0000  -90.0000 118
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0147544000
_diffrn_orient_matrix_UB_12      0.0234880000
_diffrn_orient_matrix_UB_13      0.0281744000
_diffrn_orient_matrix_UB_21      0.0605283000
_diffrn_orient_matrix_UB_22      0.0110844000
_diffrn_orient_matrix_UB_23      0.0082880000
_diffrn_orient_matrix_UB_31      -0.0049826000
_diffrn_orient_matrix_UB_32      0.0493605000
_diffrn_orient_matrix_UB_33      -0.0063634000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7143
_reflns_number_total             12867
_reflns_odcompleteness_completeness 99.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         12867
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.019
_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)+(0.0708P)²+0.2775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1715
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C15(H15A,H15B), C22(H22A,H22B), C29(H29A,H29B),
 C36(H36A,H36B), C43(H43A,H43B), C50(H50A,H50B), C57(H57A,H57B), C64(H64A,H64B),
  C71(H71A,H71B), C78(H78A,H78B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28),
  C31(H31), C32(H32), C34(H34), C35(H35), C38(H38), C39(H39), C41(H41),
 C42(H42), C45(H45), C46(H46), C48(H48), C49(H49), C52(H52), C53(H53), C55(H55),
  C56(H56), C59(H59), C60(H60), C62(H62), C63(H63), C66(H66), C67(H67),
 C69(H69), C70(H70), C73(H73), C74(H74), C76(H76), C77(H77), C80(H80), C81(H81),
  C83(H83), C84(H84)
;
_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
C1 C 0.7906(3) 0.4291(2) 1.02004(11) 0.0847(8) Uani 1 1 d . . . . .
H1A H 0.869523 0.408319 1.029009 0.102 Uiso 1 1 calc R . . . .
H1B H 0.740521 0.366304 1.010074 0.102 Uiso 1 1 calc R . . . .
C2 C 0.7933(3) 0.47326(19) 0.96922(10) 0.0703(7) Uani 1 1 d . . . . .
C3 C 0.6968(3) 0.5205(2) 0.95069(11) 0.0798(8) Uani 1 1 d . . . . .
H3 H 0.628162 0.525739 0.969979 0.096 Uiso 1 1 calc R . . . .
C4 C 0.7003(3) 0.5603(2) 0.90375(10) 0.0787(8) Uani 1 1 d . . . . .
H4 H 0.634133 0.592394 0.892310 0.094 Uiso 1 1 calc R . . . .
C5 C 0.8002(2) 0.55311(19) 0.87367(9) 0.0680(7) Uani 1 1 d . . . . .
C6 C 0.8958(2) 0.5044(2) 0.89213(11) 0.0781(8) Uani 1 1 d . . . . .
H6 H 0.963988 0.497403 0.872402 0.094 Uiso 1 1 calc R . . . .
C7 C 0.8925(3) 0.4660(2) 0.93908(11) 0.0774(8) Uani 1 1 d . . . . .
H7 H 0.958895 0.434363 0.950701 0.093 Uiso 1 1 calc R . . . .
C8 C 0.8074(3) 0.5940(3) 0.82145(11) 0.0906(9) Uani 1 1 d . . . . .
H8A H 0.874896 0.641787 0.827096 0.109 Uiso 1 1 calc R . . . .
H8B H 0.820834 0.535258 0.789308 0.109 Uiso 1 1 calc R . . . .
C9 C 0.6999(2) 0.6501(2) 0.80728(9) 0.0716(7) Uani 1 1 d . . . . .
C10 C 0.6844(3) 0.7546(2) 0.83327(10) 0.0781(8) Uani 1 1 d . . . . .
H10 H 0.742791 0.791793 0.859025 0.094 Uiso 1 1 calc R . . . .
C11 C 0.5840(3) 0.8051(2) 0.82185(10) 0.0796(8) Uani 1 1 d . . . . .
H11 H 0.575742 0.875757 0.840065 0.095 Uiso 1 1 calc R . . . .
C12 C 0.4951(2) 0.7525(2) 0.78374(10) 0.0744(7) Uani 1 1 d . . . . .
C13 C 0.5119(3) 0.6478(3) 0.75790(10) 0.0795(8) Uani 1 1 d . . . . .
H13 H 0.454039 0.610374 0.731889 0.095 Uiso 1 1 calc R . . . .
C14 C 0.6112(3) 0.5978(2) 0.76956(10) 0.0791(8) Uani 1 1 d . . . . .
H14 H 0.619238 0.526981 0.751640 0.095 Uiso 1 1 calc R . . . .
C15 C 0.3862(3) 0.8091(3) 0.77100(13) 0.1008(10) Uani 1 1 d . . . . .
H15A H 0.351030 0.771431 0.734211 0.121 Uiso 1 1 calc R . . . .
H15B H 0.409460 0.878678 0.768640 0.121 Uiso 1 1 calc R . . . .
C16 C 0.2941(2) 0.8202(2) 0.81422(11) 0.0737(8) Uani 1 1 d . . . . .
C17 C 0.2475(2) 0.7332(2) 0.82725(11) 0.0720(7) Uani 1 1 d . . . . .
H17 H 0.275649 0.667166 0.810000 0.086 Uiso 1 1 calc R . . . .
C18 C 0.1608(2) 0.7406(2) 0.86489(11) 0.0745(7) Uani 1 1 d . . . . .
H18 H 0.132283 0.679751 0.872503 0.089 Uiso 1 1 calc R . . . .
C19 C 0.1156(3) 0.8358(2) 0.89146(11) 0.0787(8) Uani 1 1 d . . . . .
C20 C 0.1613(4) 0.9230(3) 0.87879(14) 0.1015(12) Uani 1 1 d . . . . .
H20 H 0.132352 0.988758 0.895802 0.122 Uiso 1 1 calc R . . . .
C21 C 0.2488(4) 0.9156(3) 0.84161(15) 0.1004(11) Uani 1 1 d . . . . .
H21 H 0.278292 0.976708 0.834715 0.121 Uiso 1 1 calc R . . . .
C22 C 0.0218(3) 0.8429(3) 0.93301(11) 0.1078(12) Uani 1 1 d . . . . .
H22A H -0.027346 0.779638 0.921108 0.129 Uiso 1 1 calc R . . . .
H22B H -0.027613 0.901836 0.931308 0.129 Uiso 1 1 calc R . . . .
C23 C 0.0662(3) 0.8561(2) 0.99399(11) 0.0777(8) Uani 1 1 d . . . . .
C24 C 0.0050(3) 0.8132(2) 1.02985(16) 0.0966(9) Uani 1 1 d . . . . .
H24 H -0.062653 0.772515 1.015846 0.116 Uiso 1 1 calc R . . . .
C25 C 0.0424(3) 0.8294(3) 1.08606(14) 0.0965(9) Uani 1 1 d . . . . .
H25 H -0.000510 0.798433 1.108844 0.116 Uiso 1 1 calc R . . . .
C26 C 0.1400(3) 0.8892(2) 1.10949(11) 0.0762(8) Uani 1 1 d . . . . .
C27 C 0.2023(3) 0.9311(2) 1.07390(11) 0.0873(8) Uani 1 1 d . . . . .
H27 H 0.270188 0.971252 1.088095 0.105 Uiso 1 1 calc R . . . .
C28 C 0.1658(3) 0.9145(2) 1.01716(11) 0.0905(9) Uani 1 1 d . . . . .
H28 H 0.210207 0.943724 0.994180 0.109 Uiso 1 1 calc R . . . .
C29 C 0.1788(3) 0.9103(2) 1.17184(11) 0.0969(10) Uani 1 1 d . . . . .
H29A H 0.186035 0.985772 1.187927 0.116 Uiso 1 1 calc R . . . .
H29B H 0.117800 0.884077 1.190958 0.116 Uiso 1 1 calc R . . . .
C30 C 0.2940(3) 0.8614(2) 1.18376(9) 0.0704(7) Uani 1 1 d . . . . .
C31 C 0.3102(2) 0.7552(2) 1.16280(10) 0.0781(8) Uani 1 1 d . . . . .
H31 H 0.250319 0.713454 1.140200 0.094 Uiso 1 1 calc R . . . .
C32 C 0.4140(2) 0.7099(2) 1.17485(10) 0.0757(7) Uani 1 1 d . . . . .
H32 H 0.422382 0.637876 1.160352 0.091 Uiso 1 1 calc R . . . .
C33 C 0.5058(2) 0.7683(2) 1.20779(8) 0.0637(6) Uani 1 1 d . . . . .
C34 C 0.4885(3) 0.8740(2) 1.22865(10) 0.0768(8) Uani 1 1 d . . . . .
H34 H 0.548293 0.915724 1.251308 0.092 Uiso 1 1 calc R . . . .
C35 C 0.3857(3) 0.9194(2) 1.21698(10) 0.0817(8) Uani 1 1 d . . . . .
H35 H 0.377428 0.991319 1.231835 0.098 Uiso 1 1 calc R . . . .
C36 C 0.6184(2) 0.7175(2) 1.22198(10) 0.0846(8) Uani 1 1 d . . . . .
H36A H 0.677198 0.772257 1.238605 0.102 Uiso 1 1 calc R . . . .
H36B H 0.603544 0.680043 1.250158 0.102 Uiso 1 1 calc R . . . .
C37 C 0.6675(2) 0.6421(2) 1.17147(9) 0.0668(7) Uani 1 1 d . . . . .
C38 C 0.7424(2) 0.6759(2) 1.13750(11) 0.0741(7) Uani 1 1 d . . . . .
H38 H 0.767332 0.745977 1.147261 0.089 Uiso 1 1 calc R . . . .
C39 C 0.7814(2) 0.6084(2) 1.08929(11) 0.0755(7) Uani 1 1 d . . . . .
H39 H 0.832493 0.633959 1.067491 0.091 Uiso 1 1 calc R . . . .
C40 C 0.7465(2) 0.50415(19) 1.07266(10) 0.0637(6) Uani 1 1 d . . . . .
C41 C 0.6721(2) 0.4703(2) 1.10681(12) 0.0750(7) Uani 1 1 d . . . . .
H41 H 0.646982 0.400236 1.097124 0.090 Uiso 1 1 calc R . . . .
C42 C 0.6337(3) 0.5382(2) 1.15527(12) 0.0798(8) Uani 1 1 d . . . . .
H42 H 0.583499 0.512593 1.177440 0.096 Uiso 1 1 calc R . . . .
C43 C -0.2998(2) 0.7777(2) 0.67442(10) 0.0761(7) Uani 1 1 d . . . . .
H43A H -0.368737 0.817586 0.668664 0.091 Uiso 1 1 calc R . . . .
H43B H -0.310819 0.751920 0.707425 0.091 Uiso 1 1 calc R . . . .
C44 C -0.2931(2) 0.68364(19) 0.62303(9) 0.0619(6) Uani 1 1 d . . . . .
C45 C -0.1930(2) 0.6590(2) 0.59392(10) 0.0743(7) Uani 1 1 d . . . . .
H45 H -0.125759 0.701591 0.605409 0.089 Uiso 1 1 calc R . . . .
C46 C -0.1901(3) 0.5725(2) 0.54804(11) 0.0808(8) Uani 1 1 d . . . . .
H46 H -0.120949 0.558060 0.529301 0.097 Uiso 1 1 calc R . . . .
C47 C -0.2874(3) 0.50657(19) 0.52916(10) 0.0673(7) Uani 1 1 d . . . . .
C48 C -0.3866(2) 0.5307(2) 0.55883(10) 0.0725(7) Uani 1 1 d . . . . .
H48 H -0.453480 0.487545 0.547697 0.087 Uiso 1 1 calc R . . . .
C49 C -0.3897(2) 0.6177(2) 0.60496(10) 0.0705(7) Uani 1 1 d . . . . .
H49 H -0.458495 0.631621 0.624056 0.085 Uiso 1 1 calc R . . . .
C50 C -0.2836(3) 0.4116(2) 0.47882(11) 0.0838(8) Uani 1 1 d . . . . .
H50A H -0.231880 0.360529 0.489175 0.101 Uiso 1 1 calc R . . . .
H50B H -0.361969 0.379753 0.470441 0.101 Uiso 1 1 calc R . . . .
C51 C -0.2421(2) 0.43463(19) 0.42568(10) 0.0649(6) Uani 1 1 d . . . . .
C52 C -0.2774(2) 0.5216(2) 0.40840(11) 0.0783(7) Uani 1 1 d . . . . .
H52 H -0.328659 0.567936 0.429998 0.094 Uiso 1 1 calc R . . . .
C53 C -0.2387(2) 0.5419(2) 0.35966(11) 0.0793(8) Uani 1 1 d . . . . .
H53 H -0.262801 0.602444 0.349836 0.095 Uiso 1 1 calc R . . . .
C54 C -0.1655(2) 0.4747(2) 0.32569(10) 0.0705(7) Uani 1 1 d . . . . .
C55 C -0.1335(3) 0.3860(2) 0.34173(12) 0.0836(8) Uani 1 1 d . . . . .
H55 H -0.085725 0.337690 0.319025 0.100 Uiso 1 1 calc R . . . .
C56 C -0.1709(2) 0.3666(2) 0.39097(12) 0.0776(7) Uani 1 1 d . . . . .
H56 H -0.146918 0.305897 0.400677 0.093 Uiso 1 1 calc R . . . .
C57 C -0.1151(3) 0.5008(2) 0.27543(10) 0.0873(9) Uani 1 1 d . . . . .
H57A H -0.172336 0.540610 0.259149 0.105 Uiso 1 1 calc R . . . .
H57B H -0.102546 0.435840 0.247006 0.105 Uiso 1 1 calc R . . . .
C58 C -0.0001(2) 0.5634(2) 0.28921(8) 0.0628(6) Uani 1 1 d . . . . .
C59 C 0.0891(2) 0.5382(2) 0.32420(9) 0.0707(7) Uani 1 1 d . . . . .
H59 H 0.076851 0.482930 0.340459 0.085 Uiso 1 1 calc R . . . .
C60 C 0.1944(2) 0.5923(2) 0.33542(9) 0.0673(7) Uani 1 1 d . . . . .
H60 H 0.252304 0.573245 0.359004 0.081 Uiso 1 1 calc R . . . .
C61 C 0.2160(2) 0.67509(18) 0.31223(9) 0.0632(6) Uani 1 1 d . . . . .
C62 C 0.1280(3) 0.7003(2) 0.27754(10) 0.0750(8) Uani 1 1 d . . . . .
H62 H 0.140343 0.755327 0.261154 0.090 Uiso 1 1 calc R . . . .
C63 C 0.0219(3) 0.6457(2) 0.26654(10) 0.0746(7) Uani 1 1 d . . . . .
H63 H -0.036177 0.665195 0.243167 0.090 Uiso 1 1 calc R . . . .
C64 C 0.3334(3) 0.7327(2) 0.32360(10) 0.0859(9) Uani 1 1 d . . . . .
H64A H 0.329126 0.792415 0.307378 0.103 Uiso 1 1 calc R . . . .
H64B H 0.392672 0.686258 0.304494 0.103 Uiso 1 1 calc R . . . .
C65 C 0.3726(2) 0.7718(2) 0.38611(10) 0.0672(7) Uani 1 1 d . . . . .
C66 C 0.3130(2) 0.8501(2) 0.42121(10) 0.0744(7) Uani 1 1 d . . . . .
H66 H 0.247594 0.878295 0.406419 0.089 Uiso 1 1 calc R . . . .
C67 C 0.3476(2) 0.8886(2) 0.47826(10) 0.0728(7) Uani 1 1 d . . . . .
H67 H 0.305473 0.941944 0.500983 0.087 Uiso 1 1 calc R . . . .
C68 C 0.4443(2) 0.8480(2) 0.50142(10) 0.0621(6) Uani 1 1 d . . . . .
C69 C 0.5023(2) 0.7681(2) 0.46603(13) 0.0787(8) Uani 1 1 d . . . . .
H69 H 0.567118 0.738708 0.480575 0.094 Uiso 1 1 calc R . . . .
C70 C 0.4667(3) 0.7307(2) 0.40970(12) 0.0796(8) Uani 1 1 d . . . . .
H70 H 0.507586 0.676280 0.387089 0.096 Uiso 1 1 calc R . . . .
C71 C 0.4882(2) 0.8928(2) 0.56318(10) 0.0807(8) Uani 1 1 d . . . . .
H71A H 0.528930 0.838074 0.576073 0.097 Uiso 1 1 calc R . . . .
H71B H 0.545093 0.948966 0.565160 0.097 Uiso 1 1 calc R . . . .
C72 C 0.3942(2) 0.9348(2) 0.60300(9) 0.0627(6) Uani 1 1 d . . . . .
C73 C 0.3605(3) 1.0370(2) 0.61303(11) 0.0826(9) Uani 1 1 d . . . . .
H73 H 0.399149 1.081878 0.595958 0.099 Uiso 1 1 calc R . . . .
C74 C 0.2705(3) 1.0759(2) 0.64789(11) 0.0809(9) Uani 1 1 d . . . . .
H74 H 0.248856 1.145511 0.653112 0.097 Uiso 1 1 calc R . . . .
C75 C 0.2117(2) 1.01161(18) 0.67536(10) 0.0643(7) Uani 1 1 d . . . . .
C76 C 0.2473(2) 0.90893(19) 0.66506(10) 0.0652(6) Uani 1 1 d . . . . .
H76 H 0.210264 0.863519 0.682339 0.078 Uiso 1 1 calc R . . . .
C77 C 0.3363(2) 0.87181(19) 0.62982(10) 0.0645(6) Uani 1 1 d . . . . .
H77 H 0.357800 0.802016 0.624037 0.077 Uiso 1 1 calc R . . . .
C78 C 0.1166(3) 1.0524(2) 0.71573(11) 0.0844(8) Uani 1 1 d . . . . .
H78A H 0.149273 1.061237 0.754179 0.101 Uiso 1 1 calc R . . . .
H78B H 0.093973 1.121205 0.711930 0.101 Uiso 1 1 calc R . . . .
C79 C 0.0079(2) 0.98309(19) 0.70676(9) 0.0649(6) Uani 1 1 d . . . . .
C80 C -0.0852(3) 0.9948(2) 0.67021(10) 0.0756(7) Uani 1 1 d . . . . .
H80 H -0.080846 1.047596 0.651503 0.091 Uiso 1 1 calc R . . . .
C81 C -0.1838(3) 0.9309(2) 0.66081(10) 0.0759(7) Uani 1 1 d . . . . .
H81 H -0.245137 0.942068 0.636387 0.091 Uiso 1 1 calc R . . . .
C82 C -0.1941(2) 0.8505(2) 0.68666(9) 0.0629(6) Uani 1 1 d . . . . .
C83 C -0.1014(2) 0.8388(2) 0.72367(9) 0.0676(7) Uani 1 1 d . . . . .
H83 H -0.105922 0.785850 0.742272 0.081 Uiso 1 1 calc R . . . .
C84 C -0.0033(2) 0.9034(2) 0.73346(9) 0.0682(7) Uani 1 1 d . . . . .
H84 H 0.057165 0.893520 0.758651 0.082 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.508(3) . ?
C1 C40 1.519(3) . ?
C2 C3 1.376(4) . ?
C2 C7 1.376(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(3) . ?
C5 C6 1.379(3) . ?
C5 C8 1.519(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.375(4) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.502(4) . ?
C9 C10 1.375(4) . ?
C9 C14 1.376(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(4) . ?
C12 C13 1.379(4) . ?
C12 C15 1.508(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.365(4) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.515(4) . ?
C16 C17 1.379(4) . ?
C16 C21 1.380(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(4) . ?
C19 C20 1.372(5) . ?
C19 C22 1.504(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.375(5) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.514(4) . ?
C23 C24 1.379(4) . ?
C23 C28 1.373(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.364(4) . ?
C26 C27 1.373(4) . ?
C26 C29 1.518(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.388(3) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.510(4) . ?
C30 C31 1.378(3) . ?
C30 C35 1.379(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.377(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.378(3) . ?
C33 C34 1.372(3) . ?
C33 C36 1.513(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.366(4) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.509(3) . ?
C37 C38 1.374(3) . ?
C37 C42 1.368(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.379(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.375(3) . ?
C40 C41 1.375(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.383(4) . ?
C42 H42 0.9300 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.525(3) . ?
C43 C82 1.499(3) . ?
C44 C45 1.375(3) . ?
C44 C49 1.374(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.379(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.382(4) . ?
C47 C48 1.372(3) . ?
C47 C50 1.513(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.386(3) . ?
C49 H49 0.9300 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.513(3) . ?
C51 C52 1.376(3) . ?
C51 C56 1.370(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.386(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.369(3) . ?
C54 C55 1.373(4) . ?
C54 C57 1.506(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.386(4) . ?
C56 H56 0.9300 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.514(4) . ?
C58 C59 1.387(3) . ?
C58 C63 1.370(3) . ?
C59 H59 0.9300 . ?
C59 C60 1.366(3) . ?
C60 H60 0.9300 . ?
C60 C61 1.382(3) . ?
C61 C62 1.373(3) . ?
C61 C64 1.506(3) . ?
C62 H62 0.9300 . ?
C62 C63 1.377(4) . ?
C63 H63 0.9300 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.522(3) . ?
C65 C66 1.370(3) . ?
C65 C70 1.368(4) . ?
C66 H66 0.9300 . ?
C66 C67 1.389(3) . ?
C67 H67 0.9300 . ?
C67 C68 1.383(3) . ?
C68 C69 1.377(4) . ?
C68 C71 1.526(3) . ?
C69 H69 0.9300 . ?
C69 C70 1.374(4) . ?
C70 H70 0.9300 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.500(4) . ?
C72 C73 1.366(4) . ?
C72 C77 1.373(3) . ?
C73 H73 0.9300 . ?
C73 C74 1.386(4) . ?
C74 H74 0.9300 . ?
C74 C75 1.401(4) . ?
C75 C76 1.378(3) . ?
C75 C78 1.514(4) . ?
C76 H76 0.9300 . ?
C76 C77 1.378(3) . ?
C77 H77 0.9300 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 C79 1.503(4) . ?
C79 C80 1.382(3) . ?
C79 C84 1.383(3) . ?
C80 H80 0.9300 . ?
C80 C81 1.369(4) . ?
C81 H81 0.9300 . ?
C81 C82 1.377(3) . ?
C82 C83 1.386(3) . ?
C83 H83 0.9300 . ?
C83 C84 1.371(4) . ?
C84 H84 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
C2 C1 C40 114.7(2) . . ?
C40 C1 H1A 108.6 . . ?
C40 C1 H1B 108.6 . . ?
C3 C2 C1 121.7(3) . . ?
C7 C2 C1 120.7(3) . . ?
C7 C2 C3 117.6(2) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.1(3) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C8 123.0(2) . . ?
C6 C5 C4 117.3(2) . . ?
C6 C5 C8 119.7(2) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(3) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.5(3) . . ?
C6 C7 H7 119.3 . . ?
C5 C8 H8A 108.6 . . ?
C5 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 C5 114.7(2) . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C10 C9 C8 121.1(2) . . ?
C10 C9 C14 117.6(3) . . ?
C14 C9 C8 121.3(3) . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(2) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C15 120.7(3) . . ?
C13 C12 C11 117.1(3) . . ?
C13 C12 C15 122.3(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C9 C14 H14 119.3 . . ?
C13 C14 C9 121.4(3) . . ?
C13 C14 H14 119.3 . . ?
C12 C15 H15A 108.6 . . ?
C12 C15 H15B 108.6 . . ?
C12 C15 C16 114.5(2) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C17 C16 C15 121.0(3) . . ?
C17 C16 C21 115.8(3) . . ?
C21 C16 C15 123.2(3) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.3(3) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(3) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C22 120.9(3) . . ?
C20 C19 C18 116.8(3) . . ?
C20 C19 C22 122.4(3) . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.8(3) . . ?
C21 C20 H20 119.1 . . ?
C16 C21 H21 119.0 . . ?
C20 C21 C16 122.0(3) . . ?
C20 C21 H21 119.0 . . ?
C19 C22 H22A 108.4 . . ?
C19 C22 H22B 108.4 . . ?
C19 C22 C23 115.6(2) . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
C24 C23 C22 121.2(3) . . ?
C28 C23 C22 122.2(3) . . ?
C28 C23 C24 116.5(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.2(3) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 118.8 . . ?
C26 C25 C24 122.4(3) . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C27 116.8(3) . . ?
C25 C26 C29 122.5(3) . . ?
C27 C26 C29 120.8(3) . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.2(3) . . ?
C28 C27 H27 119.4 . . ?
C23 C28 C27 121.9(3) . . ?
C23 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C26 C29 H29A 108.6 . . ?
C26 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 C26 114.6(2) . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 C35 117.0(2) . . ?
C35 C30 C29 122.2(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.9(2) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 119.1 . . ?
C31 C32 C33 121.9(2) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 C36 121.5(2) . . ?
C34 C33 C32 116.8(2) . . ?
C34 C33 C36 121.7(2) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.7(3) . . ?
C35 C34 H34 119.2 . . ?
C30 C35 H35 119.1 . . ?
C34 C35 C30 121.7(3) . . ?
C34 C35 H35 119.1 . . ?
C33 C36 H36A 108.8 . . ?
C33 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 C33 113.64(19) . . ?
C37 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C38 C37 C36 121.5(3) . . ?
C42 C37 C36 121.5(3) . . ?
C42 C37 C38 116.8(2) . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.6(3) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.6(3) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C1 121.8(2) . . ?
C41 C40 C1 121.4(2) . . ?
C41 C40 C39 116.7(2) . . ?
C40 C41 H41 119.3 . . ?
C40 C41 C42 121.4(3) . . ?
C42 C41 H41 119.3 . . ?
C37 C42 C41 121.8(3) . . ?
C37 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
H43A C43 H43B 107.5 . . ?
C44 C43 H43A 108.5 . . ?
C44 C43 H43B 108.5 . . ?
C82 C43 H43A 108.5 . . ?
C82 C43 H43B 108.5 . . ?
C82 C43 C44 115.0(2) . . ?
C45 C44 C43 123.1(2) . . ?
C49 C44 C43 119.6(2) . . ?
C49 C44 C45 117.2(2) . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.3(3) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 119.1 . . ?
C45 C46 C47 121.8(3) . . ?
C47 C46 H46 119.1 . . ?
C46 C47 C50 121.5(3) . . ?
C48 C47 C46 116.7(2) . . ?
C48 C47 C50 121.8(3) . . ?
C47 C48 H48 119.2 . . ?
C47 C48 C49 121.7(3) . . ?
C49 C48 H48 119.2 . . ?
C44 C49 C48 121.3(2) . . ?
C44 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C47 C50 H50A 108.6 . . ?
C47 C50 H50B 108.6 . . ?
H50A C50 H50B 107.5 . . ?
C51 C50 C47 114.8(2) . . ?
C51 C50 H50A 108.6 . . ?
C51 C50 H50B 108.6 . . ?
C52 C51 C50 122.3(2) . . ?
C56 C51 C50 121.0(2) . . ?
C56 C51 C52 116.6(2) . . ?
C51 C52 H52 119.1 . . ?
C51 C52 C53 121.8(3) . . ?
C53 C52 H52 119.1 . . ?
C52 C53 H53 119.3 . . ?
C54 C53 C52 121.3(3) . . ?
C54 C53 H53 119.3 . . ?
C53 C54 C55 117.0(3) . . ?
C53 C54 C57 121.5(3) . . ?
C55 C54 C57 121.3(3) . . ?
C54 C55 H55 119.2 . . ?
C54 C55 C56 121.5(3) . . ?
C56 C55 H55 119.2 . . ?
C51 C56 C55 121.6(3) . . ?
C51 C56 H56 119.2 . . ?
C55 C56 H56 119.2 . . ?
C54 C57 H57A 108.7 . . ?
C54 C57 H57B 108.7 . . ?
C54 C57 C58 114.08(19) . . ?
H57A C57 H57B 107.6 . . ?
C58 C57 H57A 108.7 . . ?
C58 C57 H57B 108.7 . . ?
C59 C58 C57 121.5(2) . . ?
C63 C58 C57 121.5(2) . . ?
C63 C58 C59 116.9(2) . . ?
C58 C59 H59 119.1 . . ?
C60 C59 C58 121.8(2) . . ?
C60 C59 H59 119.1 . . ?
C59 C60 H60 119.5 . . ?
C59 C60 C61 121.0(2) . . ?
C61 C60 H60 119.5 . . ?
C60 C61 C64 120.7(2) . . ?
C62 C61 C60 117.5(2) . . ?
C62 C61 C64 121.8(2) . . ?
C61 C62 H62 119.3 . . ?
C61 C62 C63 121.3(2) . . ?
C63 C62 H62 119.3 . . ?
C58 C63 C62 121.5(2) . . ?
C58 C63 H63 119.2 . . ?
C62 C63 H63 119.2 . . ?
C61 C64 H64A 108.7 . . ?
C61 C64 H64B 108.7 . . ?
C61 C64 C65 114.1(2) . . ?
H64A C64 H64B 107.6 . . ?
C65 C64 H64A 108.7 . . ?
C65 C64 H64B 108.7 . . ?
C66 C65 C64 120.5(3) . . ?
C70 C65 C64 122.2(3) . . ?
C70 C65 C66 117.3(2) . . ?
C65 C66 H66 119.1 . . ?
C65 C66 C67 121.9(2) . . ?
C67 C66 H66 119.1 . . ?
C66 C67 H67 119.8 . . ?
C68 C67 C66 120.3(3) . . ?
C68 C67 H67 119.8 . . ?
C67 C68 C71 121.4(3) . . ?
C69 C68 C67 117.4(2) . . ?
C69 C68 C71 121.2(2) . . ?
C68 C69 H69 119.2 . . ?
C70 C69 C68 121.5(3) . . ?
C70 C69 H69 119.2 . . ?
C65 C70 C69 121.5(3) . . ?
C65 C70 H70 119.2 . . ?
C69 C70 H70 119.2 . . ?
C68 C71 H71A 108.5 . . ?
C68 C71 H71B 108.5 . . ?
H71A C71 H71B 107.5 . . ?
C72 C71 C68 115.1(2) . . ?
C72 C71 H71A 108.5 . . ?
C72 C71 H71B 108.5 . . ?
C73 C72 C71 121.3(2) . . ?
C73 C72 C77 117.1(3) . . ?
C77 C72 C71 121.6(2) . . ?
C72 C73 H73 119.0 . . ?
C72 C73 C74 121.9(3) . . ?
C74 C73 H73 119.0 . . ?
C73 C74 H74 119.6 . . ?
C73 C74 C75 120.9(3) . . ?
C75 C74 H74 119.6 . . ?
C74 C75 C78 122.4(2) . . ?
C76 C75 C74 116.4(3) . . ?
C76 C75 C78 121.2(2) . . ?
C75 C76 H76 119.2 . . ?
C77 C76 C75 121.7(2) . . ?
C77 C76 H76 119.2 . . ?
C72 C77 C76 121.9(2) . . ?
C72 C77 H77 119.0 . . ?
C76 C77 H77 119.0 . . ?
C75 C78 H78A 108.6 . . ?
C75 C78 H78B 108.6 . . ?
H78A C78 H78B 107.6 . . ?
C79 C78 C75 114.7(2) . . ?
C79 C78 H78A 108.6 . . ?
C79 C78 H78B 108.6 . . ?
C80 C79 C78 121.2(2) . . ?
C80 C79 C84 116.7(2) . . ?
C84 C79 C78 122.1(2) . . ?
C79 C80 H80 119.1 . . ?
C81 C80 C79 121.8(2) . . ?
C81 C80 H80 119.1 . . ?
C80 C81 H81 119.2 . . ?
C80 C81 C82 121.5(2) . . ?
C82 C81 H81 119.2 . . ?
C81 C82 C43 121.5(2) . . ?
C81 C82 C83 117.0(2) . . ?
C83 C82 C43 121.5(2) . . ?
C82 C83 H83 119.3 . . ?
C84 C83 C82 121.4(2) . . ?
C84 C83 H83 119.3 . . ?
C79 C84 H84 119.2 . . ?
C83 C84 C79 121.6(2) . . ?
C83 C84 H84 119.2 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 308 112 ' '
2 0.500 0.000 0.000 307 107 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
