# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_RM315_AB_123K
_database_code_depnum_ccdc_archive 'CCDC 1811809'
_audit_update_record             
;
2017-12-16 deposited with the CCDC.
2018-05-31 downloaded from the CCDC.
;
_audit_creation_date             2017-05-30
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'RM315_AB_123K_0m in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'R. Mannancherry'

_exptl_crystal_recrystallization_method 
; 
DCM / Hexane / Isopropanol 
;
#end of refcif 
_cell_length_a                   9.2297(4)
_cell_length_b                   10.6903(4)
_cell_length_c                   27.8883(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.6399(18)
_cell_angle_gamma                90
_cell_volume                     2750.6(2)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C40 H30 
# Dc =      1.23 Fooo =   1080.00 Mu =      5.26 M =    510.68
# Found Formula = C40 H30 
# Dc =      1.23 FOOO =   1080.00 Mu =      5.26 M =    510.68

_chemical_formula_sum            'C40 H30'
_chemical_formula_moiety         'C40 H30'
_chemical_formula_weight         510.68


_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      3
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    0.526

# Sheldrick geometric approximatio 0.96 0.97 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.97
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            28502
_reflns_number_total             5086
_diffrn_reflns_av_R_equivalents  0.030
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5086 
# Theoretical number of reflections is about 10473 


_diffrn_reflns_theta_min         4.429
_diffrn_reflns_theta_max         70.194
_diffrn_measured_fraction_theta_max 0.972

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.994


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              33

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.16
_refine_diff_density_max         0.29


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         5068
_refine_ls_number_restraints     0
_refine_ls_number_parameters     361
_oxford_refine_ls_R_factor_ref   0.0405
_refine_ls_wR_factor_ref         0.0785
_refine_ls_goodness_of_fit_ref   0.9187
_refine_ls_shift/su_max          0.0008150
_refine_ls_shift/su_mean         0.0000766


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5068
_refine_ls_R_factor_all          0.0405
_refine_ls_wR_factor_all         0.0785

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4561
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_gt          0.0778

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 3.32 4.94 2.29 0.596 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.77729(12) 0.31698(10) 0.63769(4) 0.0208 1.0000 Uani . . . . . .
C2 C 0.65338(12) 0.22781(11) 0.63532(4) 0.0210 1.0000 Uani . . . . . .
C3 C 0.51262(12) 0.26847(10) 0.62260(4) 0.0201 1.0000 Uani . . . . . .
C4 C 0.40035(12) 0.18142(11) 0.62456(4) 0.0216 1.0000 Uani . . . . . .
C5 C 0.42100(13) 0.05671(11) 0.63736(4) 0.0228 1.0000 Uani . . . . . .
C6 C 0.29115(13) -0.02541(11) 0.63809(4) 0.0257 1.0000 Uani . . . . . .
C7 C 0.26085(15) -0.09048(12) 0.68014(5) 0.0323 1.0000 Uani . . . . . .
C8 C 0.13257(17) -0.15456(13) 0.68480(5) 0.0399 1.0000 Uani . . . . . .
C9 C 0.03104(16) -0.15473(13) 0.64741(6) 0.0415 1.0000 Uani . . . . . .
C10 C 0.06069(15) -0.09373(13) 0.60477(5) 0.0364 1.0000 Uani . . . . . .
C11 C 0.19073(13) -0.03017(11) 0.59907(4) 0.0272 1.0000 Uani . . . . . .
C12 C 0.22189(13) 0.02360(11) 0.55053(4) 0.0260 1.0000 Uani . . . . . .
C13 C 0.16986(12) 0.14027(12) 0.53525(4) 0.0260 1.0000 Uani . . . . . .
C14 C 0.20320(12) 0.19011(12) 0.49063(4) 0.0263 1.0000 Uani . . . . . .
C15 C 0.15511(13) 0.32081(12) 0.47539(4) 0.0285 1.0000 Uani . . . . . .
C16 C 0.27959(14) 0.41786(12) 0.47442(4) 0.0298 1.0000 Uani . . . . . .
C17 C 0.33700(13) 0.45361(11) 0.52378(4) 0.0248 1.0000 Uani . . . . . .
C18 C 0.41982(12) 0.36895(11) 0.55050(4) 0.0225 1.0000 Uani . . . . . .
C19 C 0.46419(12) 0.38912(11) 0.59848(4) 0.0205 1.0000 Uani . . . . . .
C20 C 0.43187(12) 0.50545(11) 0.61968(4) 0.0224 1.0000 Uani . . . . . .
C21 C 0.48356(13) 0.54629(11) 0.66922(4) 0.0248 1.0000 Uani . . . . . .
C22 C 0.61187(13) 0.63958(11) 0.66443(4) 0.0247 1.0000 Uani . . . . . .
C23 C 0.71061(13) 0.66220(11) 0.70819(4) 0.0234 1.0000 Uani . . . . . .
C24 C 0.67540(14) 0.75326(11) 0.74191(4) 0.0276 1.0000 Uani . . . . . .
C25 C 0.76880(14) 0.78216(12) 0.78006(4) 0.0299 1.0000 Uani . . . . . .
C26 C 0.89948(14) 0.71951(12) 0.78564(4) 0.0295 1.0000 Uani . . . . . .
C27 C 0.93695(13) 0.62837(12) 0.75277(4) 0.0276 1.0000 Uani . . . . . .
C28 C 0.84460(13) 0.59929(11) 0.71426(4) 0.0234 1.0000 Uani . . . . . .
C29 C 0.87851(12) 0.49878(11) 0.67925(4) 0.0231 1.0000 Uani . . . . . .
C30 C 0.78016(12) 0.40034(11) 0.67571(4) 0.0234 1.0000 Uani . . . . . .
C31 C 0.99000(13) 0.50293(11) 0.64647(4) 0.0248 1.0000 Uani . . . . . .
C32 C 0.99539(13) 0.41400(11) 0.61019(4) 0.0255 1.0000 Uani . . . . . .
C33 C 0.88748(12) 0.32354(11) 0.60464(4) 0.0233 1.0000 Uani . . . . . .
C34 C 0.35221(13) 0.59237(11) 0.59197(4) 0.0261 1.0000 Uani . . . . . .
C35 C 0.30299(13) 0.56665(11) 0.54538(5) 0.0270 1.0000 Uani . . . . . .
C36 C 0.28568(14) 0.11724(13) 0.46013(4) 0.0319 1.0000 Uani . . . . . .
C37 C 0.33402(15) -0.00070(13) 0.47408(5) 0.0350 1.0000 Uani . . . . . .
C38 C 0.30376(14) -0.04652(13) 0.51928(5) 0.0321 1.0000 Uani . . . . . .
C39 C 0.56108(13) 0.01844(11) 0.65019(4) 0.0260 1.0000 Uani . . . . . .
C40 C 0.67480(13) 0.10311(11) 0.64922(4) 0.0257 1.0000 Uani . . . . . .
H41 H 0.2967 0.2114 0.6163 0.0287 1.0000 Uiso R . . . . .
H71 H 0.3327 -0.0865 0.7077 0.0424 1.0000 Uiso R . . . . .
H81 H 0.1127 -0.1981 0.7149 0.0534 1.0000 Uiso R . . . . .
H91 H -0.0626 -0.1959 0.6503 0.0521 1.0000 Uiso R . . . . .
H101 H -0.0120 -0.0959 0.5778 0.0464 1.0000 Uiso R . . . . .
H131 H 0.1094 0.1908 0.5570 0.0332 1.0000 Uiso R . . . . .
H151 H 0.0789 0.3523 0.4982 0.0366 1.0000 Uiso R . . . . .
H152 H 0.1116 0.3159 0.4419 0.0371 1.0000 Uiso R . . . . .
H162 H 0.2388 0.4960 0.4587 0.0375 1.0000 Uiso R . . . . .
H161 H 0.3645 0.3827 0.4546 0.0379 1.0000 Uiso R . . . . .
H181 H 0.4456 0.2875 0.5358 0.0284 1.0000 Uiso R . . . . .
H212 H 0.4030 0.5914 0.6868 0.0314 1.0000 Uiso R . . . . .
H211 H 0.5141 0.4717 0.6903 0.0319 1.0000 Uiso R . . . . .
H221 H 0.5681 0.7228 0.6544 0.0349 1.0000 Uiso R . . . . .
H222 H 0.6745 0.6103 0.6365 0.0344 1.0000 Uiso R . . . . .
H241 H 0.5790 0.7960 0.7394 0.0364 1.0000 Uiso R . . . . .
H251 H 0.7419 0.8479 0.8039 0.0395 1.0000 Uiso R . . . . .
H261 H 0.9650 0.7393 0.8126 0.0373 1.0000 Uiso R . . . . .
H271 H 1.0311 0.5832 0.7566 0.0357 1.0000 Uiso R . . . . .
H301 H 0.7071 0.3896 0.7018 0.0299 1.0000 Uiso R . . . . .
H311 H 1.0668 0.5686 0.6480 0.0339 1.0000 Uiso R . . . . .
H321 H 1.0788 0.4176 0.5886 0.0337 1.0000 Uiso R . . . . .
H331 H 0.8852 0.2651 0.5766 0.0326 1.0000 Uiso R . . . . .
H341 H 0.3306 0.6743 0.6056 0.0342 1.0000 Uiso R . . . . .
H351 H 0.2397 0.6279 0.5278 0.0351 1.0000 Uiso R . . . . .
H361 H 0.3116 0.1515 0.4265 0.0410 1.0000 Uiso R . . . . .
H371 H 0.3940 -0.0528 0.4513 0.0453 1.0000 Uiso R . . . . .
H381 H 0.3428 -0.1284 0.5296 0.0407 1.0000 Uiso R . . . . .
H391 H 0.5804 -0.0684 0.6610 0.0350 1.0000 Uiso R . . . . .
H401 H 0.7743 0.0766 0.6584 0.0337 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.13694(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.4888(16) yes
C1 . C30 . 1.3849(17) yes
C1 . C33 . 1.3937(16) yes
C2 . C3 . 1.4058(16) yes
C2 . C40 . 1.4008(16) yes
C3 . C4 . 1.3950(16) yes
C3 . C19 . 1.5161(16) yes
C4 . C5 . 1.3918(16) yes
C4 . H41 . 1.028 no
C5 . C6 . 1.4862(16) yes
C5 . C39 . 1.3930(17) yes
C6 . C7 . 1.3985(17) yes
C6 . C11 . 1.4101(18) yes
C7 . C8 . 1.3772(19) yes
C7 . H71 . 1.002 no
C8 . C9 . 1.382(2) yes
C8 . H81 . 0.980 no
C9 . C10 . 1.390(2) yes
C9 . H91 . 0.975 no
C10 . C11 . 1.3923(17) yes
C10 . H101 . 0.994 no
C11 . C12 . 1.5059(17) yes
C12 . C13 . 1.3986(18) yes
C12 . C38 . 1.3891(18) yes
C13 . C14 . 1.3958(17) yes
C13 . H131 . 0.996 no
C14 . C15 . 1.5230(17) yes
C14 . C36 . 1.3953(18) yes
C15 . C16 . 1.5488(17) yes
C15 . H151 . 1.020 no
C15 . H152 . 1.007 no
C16 . C17 . 1.5100(17) yes
C16 . H162 . 1.012 no
C16 . H161 . 1.043 no
C17 . C18 . 1.3879(16) yes
C17 . C35 . 1.3901(18) yes
C18 . C19 . 1.4047(16) yes
C18 . H181 . 0.994 no
C19 . C20 . 1.4125(16) yes
C20 . C21 . 1.5129(16) yes
C20 . C34 . 1.4031(16) yes
C21 . C22 . 1.5569(16) yes
C21 . H212 . 1.023 no
C21 . H211 . 1.025 no
C22 . C23 . 1.5215(16) yes
C22 . H221 . 1.013 no
C22 . H222 . 1.032 no
C23 . C24 . 1.3982(17) yes
C23 . C28 . 1.4137(17) yes
C24 . C25 . 1.3849(18) yes
C24 . H241 . 1.001 no
C25 . C26 . 1.3845(19) yes
C25 . H251 . 1.004 no
C26 . C27 . 1.3883(18) yes
C26 . H261 . 0.975 no
C27 . C28 . 1.3871(17) yes
C27 . H271 . 0.997 no
C28 . C29 . 1.4912(16) yes
C29 . C30 . 1.3914(16) yes
C29 . C31 . 1.3964(17) yes
C30 . H301 . 1.013 no
C31 . C32 . 1.3903(17) yes
C31 . H311 . 0.998 no
C32 . C33 . 1.3936(17) yes
C32 . H321 . 0.993 no
C33 . H331 . 1.000 no
C34 . C35 . 1.3916(18) yes
C34 . H341 . 0.978 no
C35 . H351 . 0.997 no
C36 . C37 . 1.389(2) yes
C36 . H361 . 1.040 no
C37 . C38 . 1.3884(19) yes
C37 . H371 . 1.019 no
C38 . H381 . 0.986 no
C39 . C40 . 1.3868(17) yes
C39 . H391 . 0.990 no
C40 . H401 . 0.987 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C30 . 116.35(10) yes
C2 . C1 . C33 . 125.25(10) yes
C30 . C1 . C33 . 118.40(11) yes
C1 . C2 . C3 . 121.09(10) yes
C1 . C2 . C40 . 119.66(10) yes
C3 . C2 . C40 . 119.09(10) yes
C2 . C3 . C4 . 117.77(10) yes
C2 . C3 . C19 . 129.32(10) yes
C4 . C3 . C19 . 112.03(9) yes
C3 . C4 . C5 . 123.55(11) yes
C3 . C4 . H41 . 118.1 no
C5 . C4 . H41 . 118.4 no
C4 . C5 . C6 . 117.70(11) yes
C4 . C5 . C39 . 117.80(11) yes
C6 . C5 . C39 . 124.46(11) yes
C5 . C6 . C7 . 119.08(11) yes
C5 . C6 . C11 . 121.54(11) yes
C7 . C6 . C11 . 119.10(11) yes
C6 . C7 . C8 . 121.31(13) yes
C6 . C7 . H71 . 118.6 no
C8 . C7 . H71 . 120.0 no
C7 . C8 . C9 . 119.70(13) yes
C7 . C8 . H81 . 119.9 no
C9 . C8 . H81 . 120.3 no
C8 . C9 . C10 . 119.94(13) yes
C8 . C9 . H91 . 121.4 no
C10 . C9 . H91 . 118.6 no
C9 . C10 . C11 . 121.20(13) yes
C9 . C10 . H101 . 119.4 no
C11 . C10 . H101 . 119.4 no
C6 . C11 . C10 . 118.63(12) yes
C6 . C11 . C12 . 122.81(11) yes
C10 . C11 . C12 . 118.45(11) yes
C11 . C12 . C13 . 122.79(11) yes
C11 . C12 . C38 . 118.63(11) yes
C13 . C12 . C38 . 118.57(12) yes
C12 . C13 . C14 . 121.97(11) yes
C12 . C13 . H131 . 119.4 no
C14 . C13 . H131 . 118.6 no
C13 . C14 . C15 . 121.95(11) yes
C13 . C14 . C36 . 117.92(12) yes
C15 . C14 . C36 . 120.11(11) yes
C14 . C15 . C16 . 114.15(10) yes
C14 . C15 . H151 . 109.2 no
C16 . C15 . H151 . 108.4 no
C14 . C15 . H152 . 108.4 no
C16 . C15 . H152 . 107.2 no
H151 . C15 . H152 . 109.4 no
C15 . C16 . C17 . 113.25(10) yes
C15 . C16 . H162 . 107.1 no
C17 . C16 . H162 . 107.6 no
C15 . C16 . H161 . 109.7 no
C17 . C16 . H161 . 109.0 no
H162 . C16 . H161 . 110.1 no
C16 . C17 . C18 . 119.87(11) yes
C16 . C17 . C35 . 122.51(11) yes
C18 . C17 . C35 . 117.51(11) yes
C17 . C18 . C19 . 123.54(11) yes
C17 . C18 . H181 . 118.9 no
C19 . C18 . H181 . 117.5 no
C3 . C19 . C18 . 111.48(10) yes
C3 . C19 . C20 . 128.79(10) yes
C18 . C19 . C20 . 118.33(10) yes
C19 . C20 . C21 . 124.85(10) yes
C19 . C20 . C34 . 117.78(11) yes
C21 . C20 . C34 . 117.29(10) yes
C20 . C21 . C22 . 109.10(9) yes
C20 . C21 . H212 . 111.0 no
C22 . C21 . H212 . 107.7 no
C20 . C21 . H211 . 111.9 no
C22 . C21 . H211 . 110.5 no
H212 . C21 . H211 . 106.5 no
C21 . C22 . C23 . 118.20(10) yes
C21 . C22 . H221 . 106.7 no
C23 . C22 . H221 . 107.8 no
C21 . C22 . H222 . 108.3 no
C23 . C22 . H222 . 108.5 no
H221 . C22 . H222 . 106.7 no
C22 . C23 . C24 . 120.32(11) yes
C22 . C23 . C28 . 121.49(10) yes
C24 . C23 . C28 . 118.04(11) yes
C23 . C24 . C25 . 121.36(12) yes
C23 . C24 . H241 . 119.6 no
C25 . C24 . H241 . 119.0 no
C24 . C25 . C26 . 119.97(12) yes
C24 . C25 . H251 . 120.3 no
C26 . C25 . H251 . 119.7 no
C25 . C26 . C27 . 119.87(11) yes
C25 . C26 . H261 . 120.1 no
C27 . C26 . H261 . 120.1 no
C26 . C27 . C28 . 120.62(12) yes
C26 . C27 . H271 . 120.1 no
C28 . C27 . H271 . 119.3 no
C23 . C28 . C27 . 120.14(11) yes
C23 . C28 . C29 . 117.62(10) yes
C27 . C28 . C29 . 122.19(11) yes
C28 . C29 . C30 . 116.27(10) yes
C28 . C29 . C31 . 125.32(10) yes
C30 . C29 . C31 . 117.98(11) yes
C29 . C30 . C1 . 122.62(11) yes
C29 . C30 . H301 . 118.8 no
C1 . C30 . H301 . 118.6 no
C29 . C31 . C32 . 119.80(11) yes
C29 . C31 . H311 . 122.0 no
C32 . C31 . H311 . 118.2 no
C31 . C32 . C33 . 121.00(11) yes
C31 . C32 . H321 . 117.4 no
C33 . C32 . H321 . 121.6 no
C1 . C33 . C32 . 119.62(11) yes
C1 . C33 . H331 . 119.0 no
C32 . C33 . H331 . 121.3 no
C20 . C34 . C35 . 122.37(11) yes
C20 . C34 . H341 . 119.2 no
C35 . C34 . H341 . 118.4 no
C34 . C35 . C17 . 120.31(11) yes
C34 . C35 . H351 . 120.0 no
C17 . C35 . H351 . 119.6 no
C14 . C36 . C37 . 120.83(12) yes
C14 . C36 . H361 . 119.8 no
C37 . C36 . H361 . 119.4 no
C36 . C37 . C38 . 120.20(12) yes
C36 . C37 . H371 . 119.8 no
C38 . C37 . H371 . 120.0 no
C12 . C38 . C37 . 120.42(12) yes
C12 . C38 . H381 . 119.7 no
C37 . C38 . H381 . 119.8 no
C5 . C39 . C40 . 120.05(11) yes
C5 . C39 . H391 . 120.8 no
C40 . C39 . H391 . 119.2 no
C2 . C40 . C39 . 121.71(11) yes
C2 . C40 . H401 . 117.9 no
C39 . C40 . H401 . 120.4 no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_RM315_CD_123K
_database_code_depnum_ccdc_archive 'CCDC 1811810'
_audit_update_record             
;
2017-12-16 deposited with the CCDC.
2018-05-31 downloaded from the CCDC.
;
_audit_creation_date             2017-06-29
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'RM315_CD_123K_0m in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Rajesh Mannancherry'

_exptl_crystal_recrystallization_method 
; 
DCM/Hexane/Isopropanol 
;
#end of refcif 
_cell_length_a                   8.5388(5)
_cell_length_b                   14.2697(8)
_cell_length_c                   22.0284(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.249(3)
_cell_angle_gamma                90
_cell_volume                     2676.7(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C40 H30 
# Dc =      1.27 Fooo =   1080.00 Mu =      5.40 M =    510.68
# Found Formula = C40 H30 
# Dc =      1.27 FOOO =   1080.00 Mu =      5.40 M =    510.68

_chemical_formula_sum            'C40 H30'
_chemical_formula_moiety         'C40 H30'
_chemical_formula_weight         510.68


_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      4
_cell_measurement_theta_max      69
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    0.540

# Sheldrick geometric approximatio 0.96 0.97 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.97
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            38356
_reflns_number_total             4895
_diffrn_reflns_av_R_equivalents  0.036
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 4895 
# Theoretical number of reflections is about 9953 


_diffrn_reflns_theta_min         5.081
_diffrn_reflns_theta_max         68.977
_diffrn_measured_fraction_theta_max 0.983

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.992


_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -10
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.22
_refine_diff_density_max         0.22


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         4875
_refine_ls_number_restraints     0
_refine_ls_number_parameters     361
_oxford_refine_ls_R_factor_ref   0.0411
_refine_ls_wR_factor_ref         0.0780
_refine_ls_goodness_of_fit_ref   0.9378
_refine_ls_shift/su_max          0.0008364
_refine_ls_shift/su_mean         0.0000774


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4877
_refine_ls_R_factor_all          0.0412
_refine_ls_wR_factor_all         0.0781

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4262
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_gt          0.0760

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.77 2.20 0.529 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.21643(14) 0.66958(8) 0.84402(5) 0.0235 1.0000 Uani . . . . . .
C2 C 0.34939(13) 0.67759(8) 0.80307(5) 0.0240 1.0000 Uani . . . . . .
C3 C 0.37742(14) 0.61537(8) 0.75593(5) 0.0232 1.0000 Uani . . . . . .
C4 C 0.48976(14) 0.63372(9) 0.71453(5) 0.0240 1.0000 Uani . . . . . .
C5 C 0.50704(14) 0.56823(8) 0.66261(5) 0.0240 1.0000 Uani . . . . . .
C6 C 0.38945(14) 0.55695(9) 0.61482(5) 0.0247 1.0000 Uani . . . . . .
C7 C 0.41341(15) 0.48983(9) 0.57028(5) 0.0270 1.0000 Uani . . . . . .
C8 C 0.55066(15) 0.43829(9) 0.57051(6) 0.0287 1.0000 Uani . . . . . .
C9 C 0.66941(15) 0.45349(9) 0.61577(6) 0.0280 1.0000 Uani . . . . . .
C10 C 0.64592(14) 0.51697(9) 0.66195(6) 0.0266 1.0000 Uani . . . . . .
C11 C 0.24568(14) 0.61973(9) 0.60579(5) 0.0277 1.0000 Uani . . . . . .
C12 C 0.08476(14) 0.56971(10) 0.60503(5) 0.0283 1.0000 Uani . . . . . .
C13 C 0.05851(13) 0.52940(9) 0.66675(5) 0.0247 1.0000 Uani . . . . . .
C14 C 0.03969(13) 0.59004(9) 0.71523(5) 0.0238 1.0000 Uani . . . . . .
C15 C 0.05239(13) 0.55894(8) 0.77535(5) 0.0220 1.0000 Uani . . . . . .
C16 C 0.06976(14) 0.62774(8) 0.82677(5) 0.0224 1.0000 Uani . . . . . .
C17 C -0.05796(14) 0.64259(8) 0.86147(5) 0.0229 1.0000 Uani . . . . . .
C18 C -0.04258(14) 0.68693(8) 0.91828(5) 0.0237 1.0000 Uani . . . . . .
C19 C -0.17524(14) 0.69773(8) 0.95850(5) 0.0248 1.0000 Uani . . . . . .
C20 C -0.18399(15) 0.78091(9) 0.99187(5) 0.0269 1.0000 Uani . . . . . .
C21 C -0.29934(15) 0.79580(9) 1.03230(6) 0.0299 1.0000 Uani . . . . . .
C22 C -0.41010(16) 0.72690(10) 1.03971(6) 0.0316 1.0000 Uani . . . . . .
C23 C -0.40628(15) 0.64483(9) 1.00612(6) 0.0302 1.0000 Uani . . . . . .
C24 C -0.29051(14) 0.62816(9) 0.96563(5) 0.0255 1.0000 Uani . . . . . .
C25 C -0.29742(14) 0.53947(8) 0.92948(5) 0.0246 1.0000 Uani . . . . . .
C26 C -0.16761(14) 0.48104(8) 0.92673(5) 0.0247 1.0000 Uani . . . . . .
C27 C -0.16534(14) 0.40875(8) 0.88416(5) 0.0245 1.0000 Uani . . . . . .
C28 C -0.01377(14) 0.35798(9) 0.87554(6) 0.0270 1.0000 Uani . . . . . .
C29 C 0.11131(14) 0.42390(9) 0.85158(6) 0.0255 1.0000 Uani . . . . . .
C30 C 0.07249(13) 0.46258(8) 0.78778(5) 0.0228 1.0000 Uani . . . . . .
C31 C 0.07374(13) 0.40151(9) 0.73852(6) 0.0259 1.0000 Uani . . . . . .
C32 C 0.07160(14) 0.43411(9) 0.67904(6) 0.0265 1.0000 Uani . . . . . .
C33 C -0.29989(15) 0.39156(9) 0.84619(6) 0.0278 1.0000 Uani . . . . . .
C34 C -0.43374(15) 0.44548(9) 0.85141(6) 0.0300 1.0000 Uani . . . . . .
C35 C -0.43271(15) 0.51934(9) 0.89211(6) 0.0283 1.0000 Uani . . . . . .
C36 C 0.10765(15) 0.71780(9) 0.93860(5) 0.0264 1.0000 Uani . . . . . .
C37 C 0.23209(14) 0.71163(9) 0.90167(5) 0.0261 1.0000 Uani . . . . . .
C38 C 0.58566(14) 0.71223(9) 0.72283(6) 0.0287 1.0000 Uani . . . . . .
C39 C 0.56519(15) 0.77241(10) 0.77101(6) 0.0316 1.0000 Uani . . . . . .
C40 C 0.44724(14) 0.75628(9) 0.80976(6) 0.0289 1.0000 Uani . . . . . .
H31 H 0.3167 0.5566 0.7515 0.0297 1.0000 Uiso R . . . . .
H71 H 0.3293 0.4803 0.5364 0.0342 1.0000 Uiso R . . . . .
H81 H 0.5635 0.3908 0.5382 0.0370 1.0000 Uiso R . . . . .
H91 H 0.7684 0.4182 0.6157 0.0369 1.0000 Uiso R . . . . .
H101 H 0.7289 0.5251 0.6956 0.0335 1.0000 Uiso R . . . . .
H112 H 0.2514 0.6712 0.6382 0.0344 1.0000 Uiso R . . . . .
H111 H 0.2517 0.6517 0.5645 0.0348 1.0000 Uiso R . . . . .
H121 H -0.0006 0.6162 0.5928 0.0370 1.0000 Uiso R . . . . .
H122 H 0.0776 0.5182 0.5725 0.0368 1.0000 Uiso R . . . . .
H141 H 0.0262 0.6595 0.7073 0.0319 1.0000 Uiso R . . . . .
H171 H -0.1624 0.6195 0.8452 0.0293 1.0000 Uiso R . . . . .
H201 H -0.1067 0.8311 0.9858 0.0338 1.0000 Uiso R . . . . .
H211 H -0.3021 0.8561 1.0564 0.0384 1.0000 Uiso R . . . . .
H221 H -0.4910 0.7352 1.0688 0.0404 1.0000 Uiso R . . . . .
H231 H -0.4867 0.5941 1.0109 0.0398 1.0000 Uiso R . . . . .
H261 H -0.0715 0.4932 0.9541 0.0319 1.0000 Uiso R . . . . .
H282 H 0.0286 0.3313 0.9157 0.0335 1.0000 Uiso R . . . . .
H281 H -0.0323 0.3037 0.8460 0.0341 1.0000 Uiso R . . . . .
H291 H 0.1301 0.4803 0.8807 0.0323 1.0000 Uiso R . . . . .
H292 H 0.2113 0.3866 0.8520 0.0331 1.0000 Uiso R . . . . .
H311 H 0.0814 0.3328 0.7462 0.0349 1.0000 Uiso R . . . . .
H321 H 0.0812 0.3892 0.6451 0.0348 1.0000 Uiso R . . . . .
H331 H -0.2994 0.3404 0.8153 0.0375 1.0000 Uiso R . . . . .
H341 H -0.5289 0.4311 0.8249 0.0372 1.0000 Uiso R . . . . .
H351 H -0.5258 0.5599 0.8928 0.0359 1.0000 Uiso R . . . . .
H361 H 0.1285 0.7448 0.9794 0.0358 1.0000 Uiso R . . . . .
H371 H 0.3373 0.7363 0.9180 0.0343 1.0000 Uiso R . . . . .
H381 H 0.6653 0.7244 0.6946 0.0360 1.0000 Uiso R . . . . .
H391 H 0.6324 0.8276 0.7774 0.0405 1.0000 Uiso R . . . . .
H401 H 0.4315 0.8040 0.8417 0.0352 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.15862(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.5058(16) yes
C1 . C16 . 1.4138(17) yes
C1 . C37 . 1.4019(17) yes
C2 . C3 . 1.4003(17) yes
C2 . C40 . 1.4009(17) yes
C3 . C4 . 1.3965(16) yes
C3 . H31 . 0.986 no
C4 . C5 . 1.4928(17) yes
C4 . C38 . 1.3918(17) yes
C5 . C6 . 1.4091(17) yes
C5 . C10 . 1.3943(17) yes
C6 . C7 . 1.3969(17) yes
C6 . C11 . 1.5209(17) yes
C7 . C8 . 1.3833(18) yes
C7 . H71 . 1.007 no
C8 . C9 . 1.3855(18) yes
C8 . H81 . 0.995 no
C9 . C10 . 1.3877(18) yes
C9 . H91 . 0.984 no
C10 . H101 . 0.993 no
C11 . C12 . 1.5474(17) yes
C11 . H112 . 1.023 no
C11 . H111 . 1.022 no
C12 . C13 . 1.5083(17) yes
C12 . H121 . 1.007 no
C12 . H122 . 1.025 no
C13 . C14 . 1.3932(17) yes
C13 . C32 . 1.3894(18) yes
C14 . C15 . 1.3932(17) yes
C14 . H141 . 1.011 no
C15 . C16 . 1.4980(16) yes
C15 . C30 . 1.4100(17) yes
C16 . C17 . 1.3936(16) yes
C17 . C18 . 1.3997(17) yes
C17 . H171 . 0.992 no
C18 . C19 . 1.4968(16) yes
C18 . C36 . 1.3982(17) yes
C19 . C20 . 1.4012(17) yes
C19 . C24 . 1.4149(17) yes
C20 . C21 . 1.3923(17) yes
C20 . H201 . 0.990 no
C21 . C22 . 1.3823(19) yes
C21 . H211 . 1.012 no
C22 . C23 . 1.3870(19) yes
C22 . H221 . 0.984 no
C23 . C24 . 1.4000(17) yes
C23 . H231 . 1.009 no
C24 . C25 . 1.4941(17) yes
C25 . C26 . 1.3919(17) yes
C25 . C35 . 1.3977(18) yes
C26 . C27 . 1.3952(17) yes
C26 . H261 . 0.997 no
C27 . C28 . 1.5074(17) yes
C27 . C33 . 1.3918(18) yes
C28 . C29 . 1.5452(16) yes
C28 . H282 . 1.005 no
C28 . H281 . 1.016 no
C29 . C30 . 1.5234(17) yes
C29 . H291 . 1.035 no
C29 . H292 . 1.006 no
C30 . C31 . 1.3925(17) yes
C31 . C32 . 1.3891(18) yes
C31 . H311 . 0.997 no
C32 . H321 . 0.993 no
C33 . C34 . 1.3896(18) yes
C33 . H331 . 0.998 no
C34 . C35 . 1.3833(19) yes
C34 . H341 . 0.986 no
C35 . H351 . 0.985 no
C36 . C37 . 1.3881(17) yes
C36 . H361 . 0.981 no
C37 . H371 . 1.006 no
C38 . C39 . 1.3863(18) yes
C38 . H381 . 0.971 no
C39 . C40 . 1.3869(17) yes
C39 . H391 . 0.979 no
C40 . H401 . 0.995 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C16 . 124.27(10) yes
C2 . C1 . C37 . 118.99(11) yes
C16 . C1 . C37 . 116.58(10) yes
C1 . C2 . C3 . 125.03(11) yes
C1 . C2 . C40 . 117.91(11) yes
C3 . C2 . C40 . 116.93(11) yes
C2 . C3 . C4 . 121.93(11) yes
C2 . C3 . H31 . 119.7 no
C4 . C3 . H31 . 118.4 no
C3 . C4 . C5 . 119.65(11) yes
C3 . C4 . C38 . 119.42(11) yes
C5 . C4 . C38 . 120.93(10) yes
C4 . C5 . C6 . 122.59(11) yes
C4 . C5 . C10 . 117.96(11) yes
C6 . C5 . C10 . 119.46(11) yes
C5 . C6 . C7 . 118.02(11) yes
C5 . C6 . C11 . 123.64(11) yes
C7 . C6 . C11 . 118.08(11) yes
C6 . C7 . C8 . 122.01(12) yes
C6 . C7 . H71 . 118.7 no
C8 . C7 . H71 . 119.3 no
C7 . C8 . C9 . 119.61(12) yes
C7 . C8 . H81 . 119.9 no
C9 . C8 . H81 . 120.5 no
C8 . C9 . C10 . 119.47(12) yes
C8 . C9 . H91 . 120.1 no
C10 . C9 . H91 . 120.4 no
C5 . C10 . C9 . 121.29(12) yes
C5 . C10 . H101 . 119.4 no
C9 . C10 . H101 . 119.3 no
C6 . C11 . C12 . 115.93(10) yes
C6 . C11 . H112 . 109.6 no
C12 . C11 . H112 . 109.6 no
C6 . C11 . H111 . 106.6 no
C12 . C11 . H111 . 107.4 no
H112 . C11 . H111 . 107.3 no
C11 . C12 . C13 . 110.94(10) yes
C11 . C12 . H121 . 108.9 no
C13 . C12 . H121 . 109.8 no
C11 . C12 . H122 . 110.2 no
C13 . C12 . H122 . 110.6 no
H121 . C12 . H122 . 106.3 no
C12 . C13 . C14 . 119.17(11) yes
C12 . C13 . C32 . 122.26(11) yes
C14 . C13 . C32 . 118.08(11) yes
C13 . C14 . C15 . 121.71(11) yes
C13 . C14 . H141 . 119.7 no
C15 . C14 . H141 . 118.4 no
C14 . C15 . C16 . 120.42(11) yes
C14 . C15 . C30 . 119.68(11) yes
C16 . C15 . C30 . 119.23(10) yes
C15 . C16 . C1 . 121.08(10) yes
C15 . C16 . C17 . 118.48(10) yes
C1 . C16 . C17 . 120.12(11) yes
C16 . C17 . C18 . 122.26(11) yes
C16 . C17 . H171 . 118.1 no
C18 . C17 . H171 . 119.6 no
C17 . C18 . C19 . 123.41(11) yes
C17 . C18 . C36 . 116.85(11) yes
C19 . C18 . C36 . 119.65(10) yes
C18 . C19 . C20 . 118.03(11) yes
C18 . C19 . C24 . 123.83(11) yes
C20 . C19 . C24 . 118.13(11) yes
C19 . C20 . C21 . 122.19(12) yes
C19 . C20 . H201 . 118.6 no
C21 . C20 . H201 . 119.2 no
C20 . C21 . C22 . 119.32(12) yes
C20 . C21 . H211 . 120.7 no
C22 . C21 . H211 . 120.0 no
C21 . C22 . C23 . 119.62(12) yes
C21 . C22 . H221 . 120.7 no
C23 . C22 . H221 . 119.7 no
C22 . C23 . C24 . 121.94(12) yes
C22 . C23 . H231 . 120.5 no
C24 . C23 . H231 . 117.5 no
C19 . C24 . C23 . 118.78(12) yes
C19 . C24 . C25 . 122.37(10) yes
C23 . C24 . C25 . 118.79(11) yes
C24 . C25 . C26 . 122.04(11) yes
C24 . C25 . C35 . 119.10(11) yes
C26 . C25 . C35 . 118.51(11) yes
C25 . C26 . C27 . 121.53(11) yes
C25 . C26 . H261 . 119.5 no
C27 . C26 . H261 . 118.9 no
C26 . C27 . C28 . 119.65(11) yes
C26 . C27 . C33 . 118.83(11) yes
C28 . C27 . C33 . 121.19(11) yes
C27 . C28 . C29 . 111.84(10) yes
C27 . C28 . H282 . 109.1 no
C29 . C28 . H282 . 108.6 no
C27 . C28 . H281 . 110.6 no
C29 . C28 . H281 . 108.9 no
H282 . C28 . H281 . 107.7 no
C28 . C29 . C30 . 115.28(10) yes
C28 . C29 . H291 . 109.9 no
C30 . C29 . H291 . 107.7 no
C28 . C29 . H292 . 106.4 no
C30 . C29 . H292 . 109.1 no
H291 . C29 . H292 . 108.2 no
C29 . C30 . C15 . 123.20(11) yes
C29 . C30 . C31 . 118.59(11) yes
C15 . C30 . C31 . 117.82(11) yes
C30 . C31 . C32 . 121.68(12) yes
C30 . C31 . H311 . 119.2 no
C32 . C31 . H311 . 119.1 no
C13 . C32 . C31 . 120.45(11) yes
C13 . C32 . H321 . 119.6 no
C31 . C32 . H321 . 119.9 no
C27 . C33 . C34 . 120.00(12) yes
C27 . C33 . H331 . 119.6 no
C34 . C33 . H331 . 120.4 no
C33 . C34 . C35 . 120.65(12) yes
C33 . C34 . H341 . 118.8 no
C35 . C34 . H341 . 120.5 no
C25 . C35 . C34 . 120.24(12) yes
C25 . C35 . H351 . 120.2 no
C34 . C35 . H351 . 119.5 no
C18 . C36 . C37 . 121.09(11) yes
C18 . C36 . H361 . 121.1 no
C37 . C36 . H361 . 117.8 no
C1 . C37 . C36 . 122.16(11) yes
C1 . C37 . H371 . 119.7 no
C36 . C37 . H371 . 118.1 no
C4 . C38 . C39 . 119.53(11) yes
C4 . C38 . H381 . 119.6 no
C39 . C38 . H381 . 120.9 no
C38 . C39 . C40 . 120.46(12) yes
C38 . C39 . H391 . 120.2 no
C40 . C39 . H391 . 119.4 no
C2 . C40 . C39 . 121.53(11) yes
C2 . C40 . H401 . 120.8 no
C39 . C40 . H401 . 117.6 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C40 . H401 . C9 4_656 156 1.00 2.51 3.4416(17) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
