# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_jk262
_database_code_depnum_ccdc_archive 'CCDC 1886967'
loop_
_audit_author_name
_audit_author_address
'Milosz Pawlicki'
;Department of Chemistry University of Wroclaw
Poland
;
_audit_update_record             
;
2019-03-20 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_jk262               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.868 Why?
RESPONSE: The overall quality of the data was low and caused by the crystal quality. 
;
_vrf_PLAT911_jk262               
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.588        567 Report
RESPONSE: The overall quality of the data was low and caused by the crystal quality. 
;
# Added during the CSD deposition process: Wednesday 20 March 2019 11:42 AM
# end Validation Reply Form

_audit_creation_date             2019-03-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H31 N3'
_chemical_formula_sum            'C32 H31 N3'
_chemical_formula_weight         457.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H31 N3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.079(2)
_cell_length_b                   13.5974(16)
_cell_length_c                   11.5541(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.546(11)
_cell_angle_gamma                90
_cell_volume                     2526.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    562
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.3670
_cell_measurement_theta_min      2.7570
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.806
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.2768
_exptl_crystal_size_min          0.0638
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.1066
_diffrn_reflns_Laue_measured_fraction_full 0.868
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5905
_diffrn_reflns_point_group_measured_fraction_full 0.868
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        64.995
_diffrn_reflns_theta_max         64.995
_diffrn_reflns_theta_min         2.748
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.1956
_diffrn_measured_fraction_theta_full 0.868
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -21.00    5.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.6143   28.0000 -140.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -69.00  -24.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.6143   28.0000 -140.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega  -98.00  -31.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.6143  125.0000 -120.0000 67

#__ type_ start__ end____ width___ exp.time_
  4 omega -115.00  -76.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.6143 -125.0000   60.0000 39

#__ type_ start__ end____ width___ exp.time_
  5 omega  102.00  160.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  -30.0000 58

#__ type_ start__ end____ width___ exp.time_
  6 omega   38.00   98.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -127.0000   86.0000 60

#__ type_ start__ end____ width___ exp.time_
  7 omega   48.00   77.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -120.0000 29

#__ type_ start__ end____ width___ exp.time_
  8 omega   95.00  175.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -150.0000 80

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00   88.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000   91.0000 51

#__ type_ start__ end____ width___ exp.time_
 10 omega   36.00   56.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -28.0000   57.0000 20
;
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0526311000
_diffrn_orient_matrix_UB_12      0.0306428000
_diffrn_orient_matrix_UB_13      -0.1048137000
_diffrn_orient_matrix_UB_21      -0.0798820000
_diffrn_orient_matrix_UB_22      0.0263003000
_diffrn_orient_matrix_UB_23      -0.0679062000
_diffrn_orient_matrix_UB_31      0.0045009000
_diffrn_orient_matrix_UB_32      0.1057871000
_diffrn_orient_matrix_UB_33      0.0471399000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2078
_reflns_number_total             3719
_reflns_odcompleteness_completeness 85.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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         0.269
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         3719
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0933
_refine_ls_restrained_S_all      0.961
_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)+(0.1451P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2415
_refine_ls_wR_factor_ref         0.2844
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H20(0.048) H131(0.051) H15(0.049) H81(0.052) H17(0.054) H6(0.05)
 H16(0.053) H4(0.054) H2(0.057) H5(0.052) H111(0.053) H1(0.054) H101(0.055)
 H83A(0.099) H83B(0.099) H83C(0.099) H85A(0.103) H85B(0.103) H85C(0.103)
 H72A(0.108) H72B(0.108) H72C(0.108) H84A(0.102) H84B(0.102) H84C(0.102)
 H70A(0.107) H70B(0.107) H70C(0.107) H71A(0.115) H71B(0.115) H71C(0.115)
 Fixed X: H20(0.425464) H131(0.339496) H15(0.47691) H81(0.272667)
 H17(0.691929) H6(0.40188) H16(0.620272) H4(0.641055) H2(0.679059) H5(0.540209)
 H111(0.139572) H1(0.695467) H101(0.115752) H83A(0.154145) H83B(0.059575)
 H83C(0.087889) H85A(0.137098) H85B(0.08388) H85C(0.179397) H72A(0.223307)
 H72B(0.174293) H72C(0.262618) H84A(0.015949) H84B(-0.014447) H84C(0.032286)
 H70A(0.063771) H70B(0.058351) H70C(0.107659) H71A(0.196402) H71B(0.115704)
 H71C(0.114028)
 Fixed Y: H20(0.411956) H131(0.622248) H15(0.622745) H81(0.275245)
 H17(0.54417) H6(0.230839) H16(0.625059) H4(0.29475) H2(0.38333) H5(0.217713)
 H111(0.537115) H1(0.455935) H101(0.417707) H83A(0.170621) H83B(0.181207)
 H83C(0.177856) H85A(0.417561) H85B(0.330266) H85C(0.316248) H72A(0.609337)
 H72B(0.708965) H72C(0.704368) H84A(0.338766) H84B(0.335078) H84C(0.428269)
 H70A(0.574213) H70B(0.623092) H70C(0.524618) H71A(0.776482) H71B(0.781276)
 H71C(0.727418)
 Fixed Z: H20(0.648007) H131(0.949273) H15(0.970763) H81(0.334724)
 H17(0.827732) H6(0.294448) H16(0.970313) H4(0.359754) H2(0.514956)
 H5(0.245115) H111(0.762045) H1(0.662758) H101(0.546093) H83A(0.323047)
 H83B(0.291196) H83C(0.421346) H85A(0.220572) H85B(0.171172) H85C(0.19413)
 H72A(1.107692) H72B(1.110322) H72C(1.054276) H84A(0.458371) H84B(0.329121)
 H84C(0.376138) H70A(0.903057) H70B(1.025638) H70C(1.009814) H71A(0.867605)
 H71B(0.94248) H71C(0.822514)
;
_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
N20 N 0.3730(3) 0.4243(3) 0.6481(3) 0.0398(9) Uani 1 1 d . . . . .
H20 H 0.425464 0.411956 0.648007 0.048 Uiso 1 1 calc R . . . .
N21 N 0.5073(3) 0.4911(3) 0.7426(3) 0.0387(9) Uani 1 1 d . . . . .
N19 N 0.4816(3) 0.3552(3) 0.5063(3) 0.0405(9) Uani 1 1 d . . . . .
C9 C 0.3169(3) 0.3886(3) 0.5688(4) 0.0416(11) Uani 1 1 d . . . . .
C8 C 0.3345(3) 0.3348(3) 0.4695(4) 0.0444(11) Uani 1 1 d . . . . .
C12 C 0.3344(3) 0.4814(3) 0.7262(4) 0.0387(10) Uani 1 1 d . . . . .
C14 C 0.4649(3) 0.5387(3) 0.8251(4) 0.0400(11) Uani 1 1 d . . . . .
C13 C 0.3725(3) 0.5351(3) 0.8172(3) 0.0376(10) Uani 1 1 d . . . . .
C7 C 0.4213(3) 0.3150(3) 0.4367(4) 0.0424(11) Uani 1 1 d . . . . .
C11 C 0.2476(3) 0.4812(4) 0.7045(4) 0.0443(11) Uani 1 1 d . . . . .
C131 C 0.3175(3) 0.5862(3) 0.8878(4) 0.0429(11) Uani 1 1 d . . . . .
H131 H 0.339496 0.622248 0.949273 0.051 Uiso 1 1 calc R . . . .
C15 C 0.5064(3) 0.5903(3) 0.9134(4) 0.0411(11) Uani 1 1 d . . . . .
H15 H 0.476910 0.622745 0.970763 0.049 Uiso 1 1 calc R . . . .
C3 C 0.5610(3) 0.3476(3) 0.4784(4) 0.0411(11) Uani 1 1 d . . . . .
C81 C 0.2647(3) 0.3123(3) 0.4014(4) 0.0434(11) Uani 1 1 d . . . . .
H81 H 0.272667 0.275245 0.334724 0.052 Uiso 1 1 calc R . . . .
C18 C 0.5901(3) 0.4941(3) 0.7397(4) 0.0396(10) Uani 1 1 d . . . . .
C17 C 0.6341(3) 0.5437(3) 0.8274(4) 0.0447(11) Uani 1 1 d . . . . .
H17 H 0.691929 0.544170 0.827732 0.054 Uiso 1 1 calc R . . . .
C6 C 0.4428(3) 0.2611(3) 0.3394(4) 0.0418(11) Uani 1 1 d . . . . .
H6 H 0.401880 0.230839 0.294448 0.050 Uiso 1 1 calc R . . . .
C16 C 0.5913(3) 0.5915(3) 0.9126(4) 0.0446(11) Uani 1 1 d . . . . .
H16 H 0.620272 0.625059 0.970313 0.053 Uiso 1 1 calc R . . . .
C4 C 0.5852(3) 0.2980(3) 0.3797(4) 0.0454(11) Uani 1 1 d . . . . .
H4 H 0.641055 0.294750 0.359754 0.054 Uiso 1 1 calc R . . . .
C10 C 0.2371(3) 0.4220(3) 0.5989(4) 0.0429(11) Uani 1 1 d . . . . .
C2 C 0.6279(3) 0.3940(4) 0.5496(4) 0.0472(12) Uani 1 1 d . . . . .
H2 H 0.679059 0.383330 0.514956 0.057 Uiso 1 1 calc R . . . .
C132 C 0.2305(3) 0.5864(3) 0.8712(4) 0.0435(11) Uani 1 1 d . . . . .
C5 C 0.5249(3) 0.2530(3) 0.3105(4) 0.0436(11) Uani 1 1 d . . . . .
H5 H 0.540209 0.217713 0.245115 0.052 Uiso 1 1 calc R . . . .
C111 C 0.1966(3) 0.5350(4) 0.7764(4) 0.0444(11) Uani 1 1 d . . . . .
H111 H 0.139572 0.537115 0.762045 0.053 Uiso 1 1 calc R . . . .
C82 C 0.1831(4) 0.3422(4) 0.4275(4) 0.0490(12) Uani 1 1 d . . . . .
C133 C 0.1721(4) 0.6445(4) 0.9500(4) 0.0495(12) Uani 1 1 d . . . . .
C1 C 0.6390(3) 0.4468(3) 0.6483(4) 0.0453(11) Uani 1 1 d . . . . .
H1 H 0.695467 0.455935 0.662758 0.054 Uiso 1 1 calc R . . . .
C101 C 0.1692(3) 0.3975(4) 0.5273(4) 0.0458(12) Uani 1 1 d . . . . .
H101 H 0.115752 0.417707 0.546093 0.055 Uiso 1 1 calc R . . . .
C821 C 0.1114(4) 0.3128(4) 0.3456(4) 0.0531(13) Uani 1 1 d . . . . .
C83 C 0.1024(4) 0.2000(4) 0.3453(5) 0.0658(16) Uani 1 1 d . . . . .
H83A H 0.154145 0.170621 0.323047 0.099 Uiso 1 1 calc GR . . . .
H83B H 0.059575 0.181207 0.291196 0.099 Uiso 1 1 calc GR . . . .
H83C H 0.087889 0.177856 0.421346 0.099 Uiso 1 1 calc GR . . . .
C85 C 0.1297(4) 0.3475(5) 0.2211(5) 0.0687(17) Uani 1 1 d . . . . .
H85A H 0.137098 0.417561 0.220572 0.103 Uiso 1 1 calc GR . . . .
H85B H 0.083880 0.330266 0.171172 0.103 Uiso 1 1 calc GR . . . .
H85C H 0.179397 0.316248 0.194130 0.103 Uiso 1 1 calc GR . . . .
C72 C 0.2117(4) 0.6691(5) 1.0663(5) 0.0723(19) Uani 1 1 d . . . . .
H72A H 0.223307 0.609337 1.107692 0.108 Uiso 1 1 calc GR . . . .
H72B H 0.174293 0.708965 1.110322 0.108 Uiso 1 1 calc GR . . . .
H72C H 0.262618 0.704368 1.054276 0.108 Uiso 1 1 calc GR . . . .
C84 C 0.0287(4) 0.3579(5) 0.3805(5) 0.0680(16) Uani 1 1 d . . . . .
H84A H 0.015949 0.338766 0.458371 0.102 Uiso 1 1 calc GR . . . .
H84B H -0.014447 0.335078 0.329121 0.102 Uiso 1 1 calc GR . . . .
H84C H 0.032286 0.428269 0.376138 0.102 Uiso 1 1 calc GR . . . .
C70 C 0.0932(4) 0.5862(5) 0.9744(6) 0.0711(18) Uani 1 1 d . . . . .
H70A H 0.063771 0.574213 0.903057 0.107 Uiso 1 1 calc GR . . . .
H70B H 0.058351 0.623092 1.025638 0.107 Uiso 1 1 calc GR . . . .
H70C H 0.107659 0.524618 1.009814 0.107 Uiso 1 1 calc GR . . . .
C71 C 0.1472(5) 0.7416(5) 0.8900(6) 0.077(2) Uani 1 1 d . . . . .
H71A H 0.196402 0.776482 0.867605 0.115 Uiso 1 1 calc GR . . . .
H71B H 0.115704 0.781276 0.942480 0.115 Uiso 1 1 calc GR . . . .
H71C H 0.114028 0.727418 0.822514 0.115 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N20 C9 1.368(6) . ?
N20 C12 1.347(6) . ?
N21 C14 1.343(6) . ?
N21 C18 1.332(6) . ?
N19 C7 1.368(6) . ?
N19 C3 1.324(6) . ?
C9 C8 1.391(6) . ?
C9 C10 1.408(7) . ?
C8 C7 1.475(7) . ?
C8 C81 1.399(8) . ?
C12 C13 1.415(7) . ?
C12 C11 1.417(7) . ?
C14 C13 1.489(7) . ?
C14 C15 1.400(7) . ?
C13 C131 1.394(6) . ?
C7 C6 1.389(6) . ?
C11 C10 1.471(7) . ?
C11 C111 1.382(7) . ?
C131 C132 1.411(7) . ?
C15 C16 1.365(7) . ?
C3 C4 1.384(6) . ?
C3 C2 1.487(7) . ?
C81 C82 1.410(8) . ?
C18 C17 1.404(7) . ?
C18 C1 1.470(6) . ?
C17 C16 1.370(7) . ?
C6 C5 1.369(7) . ?
C4 C5 1.393(7) . ?
C10 C101 1.404(7) . ?
C2 C1 1.359(7) . ?
C132 C111 1.406(7) . ?
C132 C133 1.533(7) . ?
C82 C101 1.396(7) . ?
C82 C821 1.537(8) . ?
C133 C72 1.518(8) . ?
C133 C70 1.525(8) . ?
C133 C71 1.541(8) . ?
C821 C83 1.541(7) . ?
C821 C85 1.545(7) . ?
C821 C84 1.523(8) . ?

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
C12 N20 C9 110.4(4) . . ?
C18 N21 C14 121.1(4) . . ?
C3 N19 C7 120.4(4) . . ?
N20 C9 C8 126.9(5) . . ?
N20 C9 C10 108.5(4) . . ?
C8 C9 C10 124.5(5) . . ?
C9 C8 C7 120.5(5) . . ?
C9 C8 C81 114.3(5) . . ?
C81 C8 C7 124.8(4) . . ?
N20 C12 C13 126.6(5) . . ?
N20 C12 C11 109.9(4) . . ?
C13 C12 C11 123.5(4) . . ?
N21 C14 C13 117.0(4) . . ?
N21 C14 C15 121.1(5) . . ?
C15 C14 C13 121.9(4) . . ?
C12 C13 C14 119.2(4) . . ?
C131 C13 C12 114.8(5) . . ?
C131 C13 C14 125.9(4) . . ?
N19 C7 C8 116.3(4) . . ?
N19 C7 C6 120.4(5) . . ?
C6 C7 C8 123.2(5) . . ?
C12 C11 C10 104.6(4) . . ?
C111 C11 C12 118.8(5) . . ?
C111 C11 C10 136.5(5) . . ?
C13 C131 C132 123.8(4) . . ?
C16 C15 C14 118.0(4) . . ?
N19 C3 C4 121.2(5) . . ?
N19 C3 C2 121.7(4) . . ?
C4 C3 C2 117.1(4) . . ?
C8 C81 C82 124.0(5) . . ?
N21 C18 C17 119.5(4) . . ?
N21 C18 C1 123.1(4) . . ?
C17 C18 C1 117.3(5) . . ?
C16 C17 C18 119.5(5) . . ?
C5 C6 C7 119.2(5) . . ?
C15 C16 C17 120.6(4) . . ?
C3 C4 C5 119.2(5) . . ?
C9 C10 C11 106.5(5) . . ?
C101 C10 C9 118.9(4) . . ?
C101 C10 C11 134.5(5) . . ?
C1 C2 C3 141.0(5) . . ?
C131 C132 C133 122.2(4) . . ?
C111 C132 C131 118.8(4) . . ?
C111 C132 C133 118.9(5) . . ?
C6 C5 C4 119.5(4) . . ?
C11 C111 C132 120.2(5) . . ?
C81 C82 C821 119.2(4) . . ?
C101 C82 C81 119.2(5) . . ?
C101 C82 C821 121.6(5) . . ?
C132 C133 C71 109.4(4) . . ?
C72 C133 C132 112.6(5) . . ?
C72 C133 C70 107.1(5) . . ?
C72 C133 C71 108.4(5) . . ?
C70 C133 C132 110.9(4) . . ?
C70 C133 C71 108.4(6) . . ?
C2 C1 C18 140.1(5) . . ?
C82 C101 C10 119.0(5) . . ?
C82 C821 C83 109.3(5) . . ?
C82 C821 C85 110.2(4) . . ?
C83 C821 C85 108.7(5) . . ?
C84 C821 C82 112.6(4) . . ?
C84 C821 C83 108.6(5) . . ?
C84 C821 C85 107.4(5) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4 -6 5 0.1963 3.6342 -5.5714 5.1644 -0.5207 -0.7875 -0.3296
10 2 -2 0.0451 9.6038 2.0185 -2.4607 0.8252 -0.5470 0.1408
-2 -7 4 0.2017 -2.2568 -7.0110 4.2713 -0.7813 -0.2942 -0.5505
-10 2 1 0.0496 -10.1090 1.7274 1.2335 -0.6084 0.7692 0.1954
-10 0 1 0.0257 -10.3739 0.4344 0.8394 -0.6207 0.7831 0.0388
10 1 2 0.0520 9.8327 1.4167 2.1565 0.3349 -0.8946 0.2958
-3 -8 -3 0.1115 -2.6594 -7.5443 -3.3856 -0.0163 0.2439 -0.9697
7 4 4 0.0827 7.2288 3.6966 4.3613 0.0366 -0.7764 0.6292
0 -8 -3 0.1079 -0.4897 -8.2857 -2.5715 -0.0101 -0.0042 -0.9999
-4 6 -5 0.1793 -3.5933 5.5876 -5.1668 0.5236 0.7849 0.3314
-1 5 6 0.1105 -0.8509 5.4045 5.9017 -0.4978 -0.1906 0.8461
-10 -2 0 0.0511 -10.2517 -1.6877 0.1344 -0.6054 0.7654 -0.2183
10 1 0 0.0355 10.3174 1.3558 -0.2484 0.6106 -0.7716 0.1782
-10 1 -1 0.0776 -10.1395 1.1524 -1.4266 -0.3488 0.9372 0.0090
10 1 2 0.0531 9.9540 0.9398 2.0557 0.3372 -0.9100 0.2411
4 6 5 0.1077 3.6591 5.9407 4.8640 -0.1352 -0.4663 0.8742
-10 2 -1 0.0748 -10.0269 1.9942 -1.1512 -0.3460 0.9316 0.1116
10 0 -1 0.0332 10.4034 -0.0409 -0.7161 0.6213 -0.7835 0.0087

_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_300_90_1
_database_code_depnum_ccdc_archive 'CCDC 1886973'
loop_
_audit_author_name
_audit_author_address
'Milosz Pawlicki'
;Department of Chemistry University of Wroclaw
Poland
;
_audit_update_record             
;
2019-03-20 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_300_90_1            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The overall quality of the data was low and caused by the crystal quality. 
;
_vrf_PLAT213_300_90_1            
;
PROBLEM: Atom C4AA            has ADP max/min Ratio .....        7.3 prolat
RESPONSE: The overall quality of the data was low and caused by the crystal quality. 
;
_vrf_PLAT234_300_90_1            
;
PROBLEM: Large Hirshfeld Difference C29      --C4AA     .       0.33 Ang.
RESPONSE: The overall quality of the data was low and caused by the crystal quality. 
;
_vrf_PLAT026_300_90_1            
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        35% Check
RESPONSE: The overall quality of the data was low and caused by the crystal quality.
;
_vrf_PLAT201_300_90_1            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: The overall quality of the data was low and caused by the crystal quality. 
;
# Added during the CSD deposition process: Wednesday 20 March 2019 11:37 AM
# end Validation Reply Form

_audit_creation_date             2018-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H65.99 N6'
_chemical_formula_sum            'C63.99 H65.97 N6'
_chemical_formula_weight         919.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.989(6)
_cell_length_b                   10.6638(15)
_cell_length_c                   12.835(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.415(16)
_cell_angle_gamma                90
_cell_volume                     5167.2(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    890
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8423
_cell_measurement_theta_min      2.8189
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.059
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1555
_diffrn_reflns_av_unetI/netI     0.3150
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7975
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        22.496
_diffrn_reflns_theta_max         22.496
_diffrn_reflns_theta_min         2.871
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3456
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -67.00  -37.00   1.0000  165.0000
omega____ theta____ kappa____ phi______ frames
    -       15.6585 -178.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
  2 omega  -43.00   51.00   1.0000  165.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4398   37.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   55.00   1.0000  165.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4398   77.0000   90.0000 80
;
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0151153000
_diffrn_orient_matrix_UB_12      0.0109082000
_diffrn_orient_matrix_UB_13      -0.0365199000
_diffrn_orient_matrix_UB_21      0.0109419000
_diffrn_orient_matrix_UB_22      0.0268109000
_diffrn_orient_matrix_UB_23      -0.0353939000
_diffrn_orient_matrix_UB_31      0.0021508000
_diffrn_orient_matrix_UB_32      -0.0599155000
_diffrn_orient_matrix_UB_33      -0.0224727000
_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                1181
_reflns_number_total             3348
_reflns_odcompleteness_completeness 98.46
_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 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_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         0.412
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         3348
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.2431
_refine_ls_R_factor_gt           0.0947
_refine_ls_restrained_S_all      0.894
_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)+(0.0653P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.2383
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H0AA(0.044) H0AB(0.043) H6A(0.051) H6B(0.051) H12(0.039)
 H13(0.045) H14(0.039) H20(0.044) H21(0.06) H25A(0.074) H25B(0.074) H27(0.059)
 H30A(0.152) H30B(0.152) H30C(0.152) H31A(0.174) H31B(0.174) H31C(0.174)
 H32A(0.148) H32B(0.148) H32C(0.148) H33A(0.072) H33B(0.072) H33C(0.072)
 H34A(0.098) H34B(0.098) H34C(0.098) H35A(0.121) H35B(0.121) H35C(0.121)
 H4AA(0.211) H4AB(0.211) H4AC(0.211) H1AA(0.09) H1AB(0.09) H1AC(0.09)
 H2AA(0.078) H2AB(0.078) H2AC(0.078) H2(0.049) H4(0.052) H5(0.055)
 Fixed X: H0AA(0.130996) H0AB(0.072224) H6A(-0.029601) H6B(-0.030307)
 H12(0.202887) H13(0.074284) H14(0.168337) H20(0.17146) H21(0.084312) H25A(-
 0.010753) H25B(-0.007017) H27(0.027684) H30A(0.231925) H30B(0.213406)
 H30C(0.254706) H31A(0.27947) H31B(0.253639) H31C(0.252904) H32A(0.220982)
 H32B(0.237812) H32C(0.261322) H33A(0.095566) H33B(0.126171) H33C(0.104542)
 H34A(0.169184) H34B(0.183247) H34C(0.190904) H35A(0.167003) H35B(0.159921)
 H35C(0.12896) H4AA(0.109853) H4AB(0.14604) H4AC(0.144981) H1AA(0.191149)
 H1AB(0.186089) H1AC(0.185826) H2AA(0.114893) H2AB(0.124366) H2AC(0.092516) H2(-
 0.055702) H4(0.019449) H5(-0.04009)
 Fixed Y: H0AA(0.575073) H0AB(0.696893) H6A(0.922922) H6B(0.776196)
 H12(0.639706) H13(0.905834) H14(0.494814) H20(0.781796) H21(0.557944)
 H25A(0.589283) H25B(0.443443) H27(0.524165) H30A(0.511399) H30B(0.390657)
 H30C(0.404001) H31A(0.573834) H31B(0.643215) H31C(0.674239) H32A(0.338351)
 H32B(0.437941) H32C(0.37144) H33A(0.997615) H33B(0.98041) H33C(0.863714)
 H34A(0.784202) H34B(0.917752) H34C(0.862775) H35A(1.062231) H35B(1.114932)
 H35C(1.107935) H4AA(0.800132) H4AB(0.835476) H4AC(0.736477) H1AA(0.866534)
 H1AB(0.974969) H1AC(1.004779) H2AA(1.092255) H2AB(1.043229) H2AC(0.984353)
 H2(0.860394) H4(0.826091) H5(0.847452)
 Fixed Z: H0AA(0.101061) H0AB(0.385908) H6A(0.264452) H6B(0.261658)
 H12(0.521199) H13(0.71576) H14(0.241517) H20(0.679613) H21(-0.03181)
 H25A(0.161646) H25B(0.164506) H27(0.012058) H30A(0.213366) H30B(0.25069)
 H30C(0.270561) H31A(0.395796) H31B(0.463562) H31C(0.343953) H32A(0.440885)
 H32B(0.521425) H32C(0.445035) H33A(0.863838) H33B(0.955261) H33C(0.909756)
 H34A(0.889115) H34B(0.923692) H34C(0.815211) H35A(0.726561) H35B(0.836319)
 H35C(0.744896) H4AA(0.901526) H4AB(0.965711) H4AC(0.875124) H1AA(0.820173)
 H1AB(0.899618) H1AC(0.779934) H2AA(0.808517) H2AB(0.923372) H2AC(0.851607)
 H2(0.438515) H4(0.68293) H5(0.617284)
;
_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
C0AA C 0.10786(19) 0.5652(5) 0.1169(5) 0.036(2) Uani 1 1 d . . . . .
H0AA H 0.130996 0.575073 0.101061 0.044 Uiso 1 1 calc R . . . .
N0AA N 0.09241(15) 0.6987(5) 0.4236(4) 0.0361(16) Uani 1 1 d . . . . .
H0AB H 0.072224 0.696893 0.385908 0.043 Uiso 1 1 calc R . . . .
N4 N 0.06706(16) 0.5447(5) 0.2475(4) 0.0382(16) Uani 1 1 d . . . . .
C7AA C 0.15094(19) 0.6667(5) 0.4795(5) 0.0277(18) Uani 1 1 d . . . . .
C6 C -0.01555(16) 0.8483(6) 0.2818(5) 0.043(2) Uani 1 1 d . . . . .
H6A H -0.029601 0.922922 0.264452 0.051 Uiso 1 1 calc R . . . .
H6B H -0.030307 0.776196 0.261658 0.051 Uiso 1 1 calc R . . . .
C7 C 0.12344(19) 0.6446(6) 0.3972(5) 0.0303(18) Uani 1 1 d . . . . .
C8 C 0.19190(19) 0.5576(6) 0.3796(5) 0.035(2) Uani 1 1 d . . . . .
C9 C 0.13509(19) 0.7400(6) 0.5570(5) 0.034(2) Uani 1 1 d . . . . .
C11 C 0.07546(19) 0.8168(6) 0.5779(5) 0.0324(19) Uani 1 1 d . . . . .
C12 C 0.18463(18) 0.6239(6) 0.4683(5) 0.0324(19) Uani 1 1 d . . . . .
H12 H 0.202887 0.639706 0.521199 0.039 Uiso 1 1 calc R . . . .
C13 C 0.08954(18) 0.8665(6) 0.6743(5) 0.037(2) Uani 1 1 d . . . . .
H13 H 0.074284 0.905834 0.715760 0.045 Uiso 1 1 calc R . . . .
C14 C 0.16371(19) 0.5380(5) 0.3014(5) 0.0322(19) Uani 1 1 d . . . . .
H14 H 0.168337 0.494814 0.241517 0.039 Uiso 1 1 calc R . . . .
N15 N 0.02861(15) 0.8291(4) 0.4356(4) 0.0373(17) Uani 1 1 d . . . . .
C16 C 0.0992(2) 0.7554(6) 0.5196(5) 0.038(2) Uani 1 1 d . . . . .
C18 C 0.12914(19) 0.5790(6) 0.3073(5) 0.034(2) Uani 1 1 d . . . . .
C19 C 0.1003(2) 0.5620(6) 0.2212(6) 0.038(2) Uani 1 1 d . . . . .
C20 C 0.14777(19) 0.7927(6) 0.6540(5) 0.036(2) Uani 1 1 d . . . . .
H20 H 0.171460 0.781796 0.679613 0.044 Uiso 1 1 calc R . . . .
C21 C 0.0802(2) 0.5534(6) 0.0382(6) 0.050(2) Uani 1 1 d . . . . .
H21 H 0.084312 0.557944 -0.031810 0.060 Uiso 1 1 calc R . . . .
C22 C 0.12625(19) 0.8595(6) 0.7120(5) 0.042(2) Uani 1 1 d . . . . .
C23 C 0.0406(2) 0.5321(6) 0.1696(6) 0.046(2) Uani 1 1 d . . . . .
C25 C 0.0028(2) 0.5206(7) 0.1956(5) 0.061(3) Uani 1 1 d . . . . .
H25A H -0.010753 0.589283 0.161646 0.074 Uiso 1 1 calc R . . . .
H25B H -0.007017 0.443443 0.164506 0.074 Uiso 1 1 calc R . . . .
C26 C 0.22923(19) 0.5094(7) 0.3703(5) 0.042(2) Uani 1 1 d . . . . .
C27 C 0.0465(2) 0.5348(7) 0.0643(6) 0.050(2) Uani 1 1 d . . . . .
H27 H 0.027684 0.524165 0.012058 0.059 Uiso 1 1 calc R . . . .
C29 C 0.1402(2) 0.9245(9) 0.8143(6) 0.067(3) Uani 1 1 d D . . . .
C30 C 0.2326(2) 0.4484(8) 0.2670(6) 0.101(4) Uani 1.000(10) 1 d . . P A 3
H30A H 0.231925 0.511399 0.213366 0.152 Uiso 1.000(10) 1 calc GR . P A 3
H30B H 0.213406 0.390657 0.250690 0.152 Uiso 1.000(10) 1 calc GR . P A 3
H30C H 0.254706 0.404001 0.270561 0.152 Uiso 1.000(10) 1 calc GR . P A 3
C31 C 0.2562(2) 0.6090(8) 0.3956(8) 0.116(5) Uani 1.000(10) 1 d . . P A 3
H31A H 0.279470 0.573834 0.395796 0.174 Uiso 1.000(10) 1 calc GR . P A 3
H31B H 0.253639 0.643215 0.463562 0.174 Uiso 1.000(10) 1 calc GR . P A 3
H31C H 0.252904 0.674239 0.343953 0.174 Uiso 1.000(10) 1 calc GR . P A 3
C32 C 0.2382(2) 0.4043(8) 0.4522(7) 0.099(4) Uani 1.000(10) 1 d . . P A 3
H32A H 0.220982 0.338351 0.440885 0.148 Uiso 1.000(10) 1 calc GR . P A 3
H32B H 0.237812 0.437941 0.521425 0.148 Uiso 1.000(10) 1 calc GR . P A 3
H32C H 0.261322 0.371440 0.445035 0.148 Uiso 1.000(10) 1 calc GR . P A 3
C33 C 0.1143(3) 0.9433(13) 0.8929(9) 0.048(4) Uiso 0.607(13) 1 d D . P B 1
H33A H 0.095566 0.997615 0.863838 0.072 Uiso 0.607(13) 1 calc GR . P B 1
H33B H 0.126171 0.980410 0.955261 0.072 Uiso 0.607(13) 1 calc GR . P B 1
H33C H 0.104542 0.863714 0.909756 0.072 Uiso 0.607(13) 1 calc GR . P B 1
C34 C 0.1739(4) 0.8671(16) 0.8652(13) 0.066(6) Uani 0.607(13) 1 d D . P B 1
H34A H 0.169184 0.784202 0.889115 0.098 Uiso 0.607(13) 1 calc GR . P B 1
H34B H 0.183247 0.917752 0.923692 0.098 Uiso 0.607(13) 1 calc GR . P B 1
H34C H 0.190904 0.862775 0.815211 0.098 Uiso 0.607(13) 1 calc GR . P B 1
C35 C 0.1501(4) 1.0674(11) 0.7766(10) 0.081(7) Uani 0.607(13) 1 d D . P B 1
H35A H 0.167003 1.062231 0.726561 0.121 Uiso 0.607(13) 1 calc GR . P B 1
H35B H 0.159921 1.114932 0.836319 0.121 Uiso 0.607(13) 1 calc GR . P B 1
H35C H 0.128960 1.107935 0.744896 0.121 Uiso 0.607(13) 1 calc GR . P B 1
C4AA C 0.1347(8) 0.8126(19) 0.8978(15) 0.141(18) Uani 0.393(13) 1 d D . P B 2
H4AA H 0.109853 0.800132 0.901526 0.211 Uiso 0.393(13) 1 calc GR . P B 2
H4AB H 0.146040 0.835476 0.965711 0.211 Uiso 0.393(13) 1 calc GR . P B 2
H4AC H 0.144981 0.736477 0.875124 0.211 Uiso 0.393(13) 1 calc GR . P B 2
C1AA C 0.1793(5) 0.944(2) 0.830(2) 0.060(9) Uani 0.393(13) 1 d D . P B 2
H1AA H 0.191149 0.866534 0.820173 0.090 Uiso 0.393(13) 1 calc GR . P B 2
H1AB H 0.186089 0.974969 0.899618 0.090 Uiso 0.393(13) 1 calc GR . P B 2
H1AC H 0.185826 1.004779 0.779934 0.090 Uiso 0.393(13) 1 calc GR . P B 2
C2AA C 0.1158(5) 1.0196(18) 0.8529(15) 0.052(7) Uiso 0.393(13) 1 d D . P B 2
H2AA H 0.114893 1.092255 0.808517 0.078 Uiso 0.393(13) 1 calc GR . P B 2
H2AB H 0.124366 1.043229 0.923372 0.078 Uiso 0.393(13) 1 calc GR . P B 2
H2AC H 0.092516 0.984353 0.851607 0.078 Uiso 0.393(13) 1 calc GR . P B 2
C1 C -0.0056(2) 0.8449(6) 0.3990(6) 0.036(2) Uani 1 1 d . . . . .
C2 C -0.03209(19) 0.8512(6) 0.4655(5) 0.041(2) Uani 1 1 d . . . . .
H2 H -0.055702 0.860394 0.438515 0.049 Uiso 1 1 calc R . . . .
C3 C 0.0369(2) 0.8256(6) 0.5410(5) 0.036(2) Uani 1 1 d . . . . .
C4 C 0.0126(2) 0.8309(6) 0.6112(6) 0.044(2) Uani 1 1 d . . . . .
H4 H 0.019449 0.826091 0.682930 0.052 Uiso 1 1 calc R . . . .
C5 C -0.02273(19) 0.8438(6) 0.5717(5) 0.046(2) Uani 1 1 d . . . . .
H5 H -0.040090 0.847452 0.617284 0.055 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
C0AA H0AA 0.9300 . ?
C0AA C19 1.401(9) . ?
C0AA C21 1.380(8) . ?
N0AA H0AB 0.8600 . ?
N0AA C7 1.387(8) . ?
N0AA C16 1.372(7) . ?
N4 C19 1.355(8) . ?
N4 C23 1.342(8) . ?
C7AA C7 1.419(7) . ?
C7AA C9 1.448(9) . ?
C7AA C12 1.381(8) . ?
C6 C6 1.510(12) 2 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C1 1.509(8) . ?
C7 C18 1.387(8) . ?
C8 C12 1.394(8) . ?
C8 C14 1.399(7) . ?
C8 C26 1.526(9) . ?
C9 C16 1.402(9) . ?
C9 C20 1.402(8) . ?
C11 C13 1.396(8) . ?
C11 C16 1.398(9) . ?
C11 C3 1.492(9) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C22 1.426(8) . ?
C14 H14 0.9300 . ?
C14 C18 1.394(8) . ?
N15 C1 1.343(8) . ?
N15 C3 1.355(7) . ?
C18 C19 1.478(8) . ?
C20 H20 0.9300 . ?
C20 C22 1.367(9) . ?
C21 H21 0.9300 . ?
C21 C27 1.374(10) . ?
C22 C29 1.526(9) . ?
C23 C25 1.516(10) . ?
C23 C27 1.395(10) . ?
C25 C25 1.436(13) 2 ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C30 1.495(9) . ?
C26 C31 1.486(9) . ?
C26 C32 1.548(9) . ?
C27 H27 0.9300 . ?
C29 C33 1.499(12) . ?
C29 C34 1.502(13) . ?
C29 C35 1.654(13) . ?
C29 C4AA 1.633(17) . ?
C29 C1AA 1.491(16) . ?
C29 C2AA 1.495(15) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C4AA H4AA 0.9600 . ?
C4AA H4AB 0.9600 . ?
C4AA H4AC 0.9600 . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C2AA H2AA 0.9600 . ?
C2AA H2AB 0.9600 . ?
C2AA H2AC 0.9600 . ?
C1 C2 1.392(9) . ?
C2 H2 0.9300 . ?
C2 C5 1.371(8) . ?
C3 C4 1.359(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(8) . ?
C5 H5 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
C19 C0AA H0AA 120.8 . . ?
C21 C0AA H0AA 120.8 . . ?
C21 C0AA C19 118.5(7) . . ?
C7 N0AA H0AB 125.6 . . ?
C16 N0AA H0AB 125.6 . . ?
C16 N0AA C7 108.8(6) . . ?
C23 N4 C19 118.0(7) . . ?
C7 C7AA C9 105.8(6) . . ?
C12 C7AA C7 118.8(6) . . ?
C12 C7AA C9 135.3(6) . . ?
C6 C6 H6A 108.6 2 . ?
C6 C6 H6B 108.6 2 . ?
H6A C6 H6B 107.6 . . ?
C1 C6 C6 114.6(7) . 2 ?
C1 C6 H6A 108.6 . . ?
C1 C6 H6B 108.6 . . ?
N0AA C7 C7AA 108.9(6) . . ?
C18 C7 N0AA 128.9(6) . . ?
C18 C7 C7AA 122.1(7) . . ?
C12 C8 C14 117.1(7) . . ?
C12 C8 C26 120.4(6) . . ?
C14 C8 C26 122.5(6) . . ?
C16 C9 C7AA 106.9(6) . . ?
C20 C9 C7AA 134.3(7) . . ?
C20 C9 C16 118.7(7) . . ?
C13 C11 C16 116.4(6) . . ?
C13 C11 C3 121.5(7) . . ?
C16 C11 C3 122.0(6) . . ?
C7AA C12 C8 121.5(6) . . ?
C7AA C12 H12 119.2 . . ?
C8 C12 H12 119.2 . . ?
C11 C13 H13 118.5 . . ?
C11 C13 C22 123.0(7) . . ?
C22 C13 H13 118.5 . . ?
C8 C14 H14 117.8 . . ?
C18 C14 C8 124.4(6) . . ?
C18 C14 H14 117.8 . . ?
C1 N15 C3 117.4(7) . . ?
N0AA C16 C9 109.5(7) . . ?
N0AA C16 C11 128.2(7) . . ?
C11 C16 C9 122.2(6) . . ?
C7 C18 C14 116.0(6) . . ?
C7 C18 C19 120.8(7) . . ?
C14 C18 C19 123.0(6) . . ?
C0AA C19 C18 119.8(7) . . ?
N4 C19 C0AA 122.5(6) . . ?
N4 C19 C18 117.7(7) . . ?
C9 C20 H20 119.1 . . ?
C22 C20 C9 121.7(7) . . ?
C22 C20 H20 119.1 . . ?
C0AA C21 H21 120.4 . . ?
C27 C21 C0AA 119.3(7) . . ?
C27 C21 H21 120.4 . . ?
C13 C22 C29 120.1(7) . . ?
C20 C22 C13 117.6(6) . . ?
C20 C22 C29 122.3(7) . . ?
N4 C23 C25 119.6(7) . . ?
N4 C23 C27 122.2(8) . . ?
C27 C23 C25 118.2(6) . . ?
C23 C25 H25A 108.0 . . ?
C23 C25 H25B 108.0 . . ?
C25 C25 C23 117.4(8) 2 . ?
C25 C25 H25A 108.0 2 . ?
C25 C25 H25B 108.0 2 . ?
H25A C25 H25B 107.2 . . ?
C8 C26 C32 109.0(6) . . ?
C30 C26 C8 112.9(6) . . ?
C30 C26 C32 104.7(6) . . ?
C31 C26 C8 111.5(6) . . ?
C31 C26 C30 112.3(7) . . ?
C31 C26 C32 106.0(7) . . ?
C21 C27 C23 119.6(7) . . ?
C21 C27 H27 120.2 . . ?
C23 C27 H27 120.2 . . ?
C22 C29 C35 103.6(7) . . ?
C22 C29 C4AA 100.1(9) . . ?
C33 C29 C22 116.6(8) . . ?
C33 C29 C34 110.7(11) . . ?
C33 C29 C35 105.1(9) . . ?
C34 C29 C22 112.7(8) . . ?
C34 C29 C35 107.0(11) . . ?
C1AA C29 C22 115.2(13) . . ?
C1AA C29 C4AA 102.4(15) . . ?
C1AA C29 C2AA 120.2(15) . . ?
C2AA C29 C22 115.1(9) . . ?
C2AA C29 C4AA 98.5(15) . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C4AA H4AA 109.5 . . ?
C29 C4AA H4AB 109.5 . . ?
C29 C4AA H4AC 109.5 . . ?
H4AA C4AA H4AB 109.5 . . ?
H4AA C4AA H4AC 109.5 . . ?
H4AB C4AA H4AC 109.5 . . ?
C29 C1AA H1AA 109.5 . . ?
C29 C1AA H1AB 109.5 . . ?
C29 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C29 C2AA H2AA 109.5 . . ?
C29 C2AA H2AB 109.5 . . ?
C29 C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
N15 C1 C6 118.4(7) . . ?
N15 C1 C2 122.0(7) . . ?
C2 C1 C6 119.6(6) . . ?
C1 C2 H2 120.6 . . ?
C5 C2 C1 118.8(7) . . ?
C5 C2 H2 120.6 . . ?
N15 C3 C11 115.3(7) . . ?
N15 C3 C4 124.2(7) . . ?
C4 C3 C11 120.5(6) . . ?
C3 C4 H4 121.2 . . ?
C3 C4 C5 117.5(7) . . ?
C5 C4 H4 121.2 . . ?
C2 C5 C4 120.1(7) . . ?
C2 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C0AA C21 C27 C23 2.0(11) . . . . ?
N0AA C7 C18 C14 178.4(6) . . . . ?
N0AA C7 C18 C19 2.1(11) . . . . ?
N4 C23 C25 C25 -1.6(8) . . . 2 ?
N4 C23 C27 C21 -1.3(12) . . . . ?
C7AA C7 C18 C14 -1.3(9) . . . . ?
C7AA C7 C18 C19 -177.5(6) . . . . ?
C7AA C9 C16 N0AA -1.3(7) . . . . ?
C7AA C9 C16 C11 176.7(6) . . . . ?
C7AA C9 C20 C22 179.8(7) . . . . ?
C6 C6 C1 N15 -6.8(7) 2 . . . ?
C6 C6 C1 C2 176.6(5) 2 . . . ?
C6 C1 C2 C5 177.9(6) . . . . ?
C7 N0AA C16 C9 0.5(7) . . . . ?
C7 N0AA C16 C11 -177.3(7) . . . . ?
C7 C7AA C9 C16 1.5(7) . . . . ?
C7 C7AA C9 C20 -179.1(7) . . . . ?
C7 C7AA C12 C8 -1.5(10) . . . . ?
C7 C18 C19 C0AA 143.1(7) . . . . ?
C7 C18 C19 N4 -36.3(9) . . . . ?
C8 C14 C18 C7 0.9(10) . . . . ?
C8 C14 C18 C19 177.1(6) . . . . ?
C9 C7AA C7 N0AA -1.2(7) . . . . ?
C9 C7AA C7 C18 178.5(6) . . . . ?
C9 C7AA C12 C8 -177.2(7) . . . . ?
C9 C20 C22 C13 4.6(11) . . . . ?
C9 C20 C22 C29 -175.9(7) . . . . ?
C11 C13 C22 C20 -5.2(10) . . . . ?
C11 C13 C22 C29 175.3(7) . . . . ?
C11 C3 C4 C5 177.6(6) . . . . ?
C12 C7AA C7 N0AA -178.1(5) . . . . ?
C12 C7AA C7 C18 1.6(10) . . . . ?
C12 C7AA C9 C16 177.7(7) . . . . ?
C12 C7AA C9 C20 -3.0(13) . . . . ?
C12 C8 C14 C18 -0.8(10) . . . . ?
C12 C8 C26 C30 -176.0(7) . . . . ?
C12 C8 C26 C31 -48.5(9) . . . . ?
C12 C8 C26 C32 68.1(8) . . . . ?
C13 C11 C16 N0AA 179.9(6) . . . . ?
C13 C11 C16 C9 2.2(10) . . . . ?
C13 C11 C3 N15 151.0(6) . . . . ?
C13 C11 C3 C4 -28.2(10) . . . . ?
C13 C22 C29 C33 26.3(13) . . . . ?
C13 C22 C29 C34 156.0(11) . . . . ?
C13 C22 C29 C35 -88.6(10) . . . . ?
C13 C22 C29 C4AA 88.7(14) . . . . ?
C13 C22 C29 C1AA -162.3(13) . . . . ?
C13 C22 C29 C2AA -15.7(16) . . . . ?
C14 C8 C12 C7AA 1.1(9) . . . . ?
C14 C8 C26 C30 4.1(10) . . . . ?
C14 C8 C26 C31 131.5(7) . . . . ?
C14 C8 C26 C32 -111.8(7) . . . . ?
C14 C18 C19 C0AA -32.9(10) . . . . ?
C14 C18 C19 N4 147.6(6) . . . . ?
N15 C1 C2 C5 1.4(10) . . . . ?
N15 C3 C4 C5 -1.6(11) . . . . ?
C16 N0AA C7 C7AA 0.5(7) . . . . ?
C16 N0AA C7 C18 -179.2(6) . . . . ?
C16 C9 C20 C22 -0.8(10) . . . . ?
C16 C11 C13 C22 1.8(10) . . . . ?
C16 C11 C3 N15 -31.1(9) . . . . ?
C16 C11 C3 C4 149.7(7) . . . . ?
C19 C0AA C21 C27 -2.1(10) . . . . ?
C19 N4 C23 C25 -176.3(6) . . . . ?
C19 N4 C23 C27 0.7(10) . . . . ?
C20 C9 C16 N0AA 179.2(5) . . . . ?
C20 C9 C16 C11 -2.8(10) . . . . ?
C20 C22 C29 C33 -153.2(9) . . . . ?
C20 C22 C29 C34 -23.4(15) . . . . ?
C20 C22 C29 C35 91.9(9) . . . . ?
C20 C22 C29 C4AA -90.8(14) . . . . ?
C20 C22 C29 C1AA 18.2(17) . . . . ?
C20 C22 C29 C2AA 164.8(13) . . . . ?
C21 C0AA C19 N4 1.6(10) . . . . ?
C21 C0AA C19 C18 -177.8(5) . . . . ?
C23 N4 C19 C0AA -0.9(10) . . . . ?
C23 N4 C19 C18 178.5(5) . . . . ?
C25 C23 C27 C21 175.8(6) . . . . ?
C26 C8 C12 C7AA -178.9(6) . . . . ?
C26 C8 C14 C18 179.2(6) . . . . ?
C27 C23 C25 C25 -178.7(5) . . . 2 ?
C1 N15 C3 C11 -175.9(5) . . . . ?
C1 N15 C3 C4 3.3(10) . . . . ?
C1 C2 C5 C4 0.4(10) . . . . ?
C3 C11 C13 C22 179.8(6) . . . . ?
C3 C11 C16 N0AA 1.8(11) . . . . ?
C3 C11 C16 C9 -175.8(6) . . . . ?
C3 N15 C1 C6 -179.6(5) . . . . ?
C3 N15 C1 C2 -3.1(10) . . . . ?
C3 C4 C5 C2 -0.3(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.194 0.280 0.638 28.1 1.9 ?
2 0.194 0.720 0.138 28.1 1.9 ?
3 0.306 0.220 0.362 28.1 1.9 ?
4 0.306 0.780 0.862 28.1 1.9 ?
5 0.694 0.220 0.138 28.1 1.9 ?
6 0.694 0.780 0.638 28.1 1.9 ?
7 0.806 0.280 0.862 28.1 1.9 ?
8 0.806 0.720 0.362 28.1 1.9 ?

_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_jk294
_database_code_depnum_ccdc_archive 'CCDC 1886969'
loop_
_audit_author_name
_audit_author_address
'Milosz Pawlicki'
;Department of Chemistry, University of WrocBaw
Poland
;
_audit_update_record             
;
2018-12-22 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;
_audit_creation_date             2018-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C32 H33 N3), C H2 Cl2, C H1.57 Cl2'
_chemical_formula_sum            'C66 H70 Cl4 N6'
_chemical_formula_weight         1089.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.9413(2)
_cell_length_b                   16.5587(3)
_cell_length_c                   31.2883(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.645(2)
_cell_angle_gamma                90
_cell_volume                     5604.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12514
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4259
_cell_measurement_theta_min      2.7949
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            35275
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.801
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3359
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -54.00   60.75   0.7500   60.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0000  -79.0000    0.0000 153

#__ type_ start__ end____ width___ exp.time_
  2 omega  -54.00   60.75   0.7500   60.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0000  -79.0000   90.0000 153

#__ type_ start__ end____ width___ exp.time_
  3 omega  -54.00   60.75   0.7500   60.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0000  -79.0000  180.0000 153

#__ type_ start__ end____ width___ exp.time_
  4 omega  -54.00   51.75   0.7500   60.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0000  -79.0000  270.0000 141
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0401383000
_diffrn_orient_matrix_UB_12      -0.0116436000
_diffrn_orient_matrix_UB_13      -0.0147149000
_diffrn_orient_matrix_UB_21      -0.0417624000
_diffrn_orient_matrix_UB_22      -0.0311293000
_diffrn_orient_matrix_UB_23      -0.0080824000
_diffrn_orient_matrix_UB_31      -0.0308028000
_diffrn_orient_matrix_UB_32      0.0270216000
_diffrn_orient_matrix_UB_33      -0.0156092000
_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                8160
_reflns_number_total             11939
_reflns_odcompleteness_completeness 92.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.43
_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 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_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         0.862
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         11939
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0691
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1068P)²+5.7935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.2091
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H005(0.019) H006(0.02) H00L(0.021) H00S(0.023) H00T(0.022)
 H00U(0.023) H00W(0.022) H00X(0.022) H00Z(0.027) H010(0.022) H011(0.026)
 H013(0.028) H015(0.027) H016(0.027) H018(0.028) H01W(0.031) H01B(0.03)
 H01X(0.03) H01A(0.038) H01C(0.038) H01D(0.038) H01Y(0.038) H(0.038) HA(0.038)
 H01J(0.03) H01E(0.038) H01F(0.038) H01G(0.038) H01Z(0.032) H01O(0.031)
 H01(0.034) H0AA(0.04) HB(0.04) HC(0.04) H1AA(0.03) HD(0.03) H01H(0.042)
 H01I(0.042) H01K(0.042) H2AA(0.043) HE(0.043) HF(0.043) H01L(0.031)
 H01M(0.031) H01N(0.029) H01P(0.029) H3AA(0.031) HG(0.031) H01Q(0.048)
 H01R(0.048) H01S(0.048) H01T(0.05) H01U(0.05) H01V(0.05) H4AA(0.052) HH(0.052)
 HI(0.052) H02A(0.057) H02B(0.057) H02C(0.057) H02D(0.06) H02E(0.06) H02F(0.06)
 H02G(0.061) H02H(0.061) H02I(0.061) H1A(0.055) H1B(0.055) H2A(0.068) H2B(0.068)
 Fixed X: H005(0.299911) H006(0.705326) H00L(0.25295) H00S(0.534649)
 H00T(0.747957) H00U(0.926217) H00W(0.074039) H00X(0.469624) H00Z(0.65116)
 H010(0.020924) H011(0.984811) H013(0.972836) H015(0.356759) H016(0.036413)
 H018(0.693648) H01W(0.243957) H01B(0.766852) H01X(0.317651) H01A(0.286627)
 H01C(0.403426) H01D(0.367351) H01Y(0.62822) H(0.515938) HA(0.492947)
 H01J(0.308874) H01E(0.50441) H01F(0.485277) H01G(0.370476) H01Z(0.704816)
 H01O(0.117028) H01(0.896422) H0AA(0.636645) HB(0.600118) HC(0.716683)
 H1AA(0.624031) HD(0.496659) H01H(0.577119) H01I(0.610982) H01K(0.633612)
 H2AA(0.369817) HE(0.392191) HF(0.428235) H01L(0.515142) H01M(0.386676)
 H01N(0.499361) H01P(0.517668) H3AA(0.490453) HG(0.510985) H01Q(-0.217972)
 H01R(-0.224811) H01S(-0.159412) H01T(0.027787) H01U(-0.034931) H01V(0.09322)
 H4AA(1.163479) HH(1.232696) HI(1.220568) H02A(-0.004085) H02B(-0.132393) H02C(-
 0.120878) H02D(0.916676) H02E(1.046391) H02F(0.97924) H02G(1.126738)
 H02H(1.141759) H02I(1.012291) H1A(0.665342) H1B(0.662043) H2A(1.652234)
 H2B(1.655465)
 Fixed Y: H005(0.4116) H006(0.603136) H00L(0.376924) H00S(0.263355)
 H00T(0.641457) H00U(0.513186) H00W(0.502234) H00X(0.754331) H00Z(0.250757)
 H010(0.628102) H011(0.387672) H013(0.396802) H015(0.767703) H016(0.619776)
 H018(0.325344) H01W(0.765473) H01B(0.254038) H01X(0.693352) H01A(0.285496)
 H01C(0.283262) H01D(0.363311) H01Y(0.854811) H(0.856282) HA(0.847831)
 H01J(0.582301) H01E(0.171178) H01F(0.166979) H01G(0.167377) H01Z(0.433847)
 H01O(0.636803) H01(0.380652) H0AA(0.662734) HB(0.744989) HC(0.740084)
 H1AA(0.634946) HD(0.629054) H01H(0.37208) H01I(0.294174) H01K(0.297068)
 H2AA(0.72164) HE(0.727372) HF(0.648543) H01L(0.387367) H01M(0.380948)
 H01N(0.518269) H01P(0.511509) H3AA(0.504696) HG(0.497814) H01Q(0.592213)
 H01R(0.683046) H01S(0.659298) H01T(0.735354) H01U(0.753876) H01V(0.709751)
 H4AA(0.355895) HH(0.336984) HI(0.42642) H02A(0.603849) H02B(0.647592)
 H02C(0.556698) H02D(0.305166) H02E(0.262942) H02F(0.280842) H02G(0.463196)
 H02H(0.373021) H02I(0.415198) H1A(0.464305) H1B(0.375329) H2A(0.49136)
 H2B(0.508516)
 Fixed Z: H005(0.232025) H006(0.273904) H00L(0.068161) H00S(0.142012)
 H00T(0.437397) H00U(0.421749) H00W(0.085079) H00X(0.361742) H00Z(0.20652)
 H010(0.190926) H011(0.316605) H013(0.239819) H015(0.29727) H016(0.267345)
 H018(0.330106) H01W(0.2283) H01B(0.274798) H01X(0.173616) H01A(0.016114) H01C(-
 0.007387) H01D(0.014385) H01Y(0.439275) H(0.465043) HA(0.414567)
 H01J(0.367222) H01E(0.087048) H01F(0.036427) H01G(0.060973) H01Z(0.138925)
 H01O(0.34008) H01(0.166931) H0AA(0.491831) HB(0.511264) HC(0.487731)
 H1AA(0.178392) HD(0.148211) H01H(0.057025) H01I(0.032855) H01K(0.08351)
 H2AA(0.420495) HE(0.471081) HF(0.448183) H01L(0.356878) H01M(0.327399)
 H01N(0.352264) H01P(0.303776) H3AA(0.201169) HG(0.152892) H01Q(0.121057)
 H01R(0.106771) H01S(0.153119) H01T(0.137033) H01U(0.089644) H01V(0.097869)
 H4AA(0.354118) HH(0.400624) HI(0.384096) H02A(0.046772) H02B(0.042631)
 H02C(0.056676) H02D(0.411292) H02E(0.418167) H02F(0.371258) H02G(0.44951)
 H02H(0.46465) H02I(0.460804) H1A(-0.088567) H1B(-0.071699) H2A(0.422995)
 H2B(0.472408)
;
_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
N005 N 0.27902(19) 0.41821(13) 0.20464(7) 0.0160(4) Uani 1 1 d . . . . .
H005 H 0.299911 0.411600 0.232025 0.019 Uiso 1 1 calc R . . . .
N006 N 0.72580(19) 0.59703(12) 0.30134(7) 0.0166(4) Uani 1 1 d . . . . .
H006 H 0.705326 0.603136 0.273904 0.020 Uiso 1 1 calc R . . . .
N007 N 0.4644(2) 0.35531(13) 0.25476(7) 0.0209(5) Uani 1 1 d . . . . .
N008 N 0.5429(2) 0.66035(14) 0.25027(7) 0.0213(5) Uani 1 1 d . . . . .
N009 N 0.7184(2) 0.49656(14) 0.23674(7) 0.0232(5) Uani 1 1 d . . . . .
N00A N 0.2892(2) 0.51915(14) 0.26942(7) 0.0224(5) Uani 1 1 d . . . . .
C00B C 0.5735(2) 0.69004(15) 0.32634(8) 0.0165(5) Uani 1 1 d . . . . .
C00C C 0.1942(2) 0.47292(15) 0.18566(8) 0.0164(5) Uani 1 1 d . . . . .
C00D C 0.1735(2) 0.46031(15) 0.14061(8) 0.0167(5) Uani 1 1 d . . . . .
C00E C 0.4983(2) 0.69829(15) 0.28271(8) 0.0177(5) Uani 1 1 d . . . . .
C00F C 0.2603(2) 0.39721(15) 0.13228(8) 0.0168(5) Uani 1 1 d . . . . .
C00G C 0.1401(2) 0.53650(15) 0.20622(8) 0.0168(5) Uani 1 1 d . . . . .
C00H C 0.1794(2) 0.55148(15) 0.25306(9) 0.0188(5) Uani 1 1 d . . . . .
C00I C 0.3255(2) 0.37559(15) 0.17318(8) 0.0160(5) Uani 1 1 d . . . . .
C00J C 0.8286(2) 0.46433(15) 0.25364(9) 0.0196(6) Uani 1 1 d . . . . .
C00K C 0.8288(2) 0.55482(15) 0.36573(9) 0.0178(5) Uani 1 1 d . . . . .
C00L C 0.2970(2) 0.36490(15) 0.09519(8) 0.0177(5) Uani 1 1 d . . . . .
H00L H 0.252950 0.376924 0.068161 0.021 Uiso 1 1 calc R . . . .
C00M C 0.7425(2) 0.61891(15) 0.37338(8) 0.0172(5) Uani 1 1 d . . . . .
C00N C 0.4319(2) 0.32655(15) 0.17851(8) 0.0168(5) Uani 1 1 d . . . . .
C00O C 0.6791(2) 0.64039(15) 0.33231(8) 0.0158(5) Uani 1 1 d . . . . .
C00P C 0.8105(2) 0.54214(15) 0.32079(9) 0.0177(5) Uani 1 1 d . . . . .
C00Q C 0.8656(2) 0.47881(15) 0.30072(9) 0.0184(5) Uani 1 1 d . . . . .
C00R C 0.5084(2) 0.31795(15) 0.22167(8) 0.0180(5) Uani 1 1 d . . . . .
C00S C 0.4656(2) 0.29666(15) 0.14015(9) 0.0188(5) Uani 1 1 d . . . . .
H00S H 0.534649 0.263355 0.142012 0.023 Uiso 1 1 calc R . . . .
C00T C 0.7051(2) 0.65314(15) 0.41013(9) 0.0181(5) Uani 1 1 d . . . . .
H00T H 0.747957 0.641457 0.437397 0.022 Uiso 1 1 calc R . . . .
C00U C 0.9112(2) 0.50484(15) 0.39203(9) 0.0193(5) Uani 1 1 d . . . . .
H00U H 0.926217 0.513186 0.421749 0.023 Uiso 1 1 calc R . . . .
C00V C 0.4004(2) 0.31432(15) 0.09862(8) 0.0181(5) Uani 1 1 d . . . . .
C00W C 0.0907(2) 0.51067(15) 0.11477(9) 0.0180(5) Uani 1 1 d . . . . .
H00W H 0.074039 0.502234 0.085079 0.022 Uiso 1 1 calc R . . . .
C00X C 0.5389(2) 0.72112(15) 0.36412(9) 0.0183(5) Uani 1 1 d . . . . .
H00X H 0.469624 0.754331 0.361742 0.022 Uiso 1 1 calc R . . . .
C00Y C 0.0331(2) 0.57370(15) 0.13365(9) 0.0181(5) Uani 1 1 d . . . . .
C00Z C 0.6221(2) 0.27827(16) 0.22889(9) 0.0223(6) Uani 1 1 d . . . . .
H00Z H 0.651160 0.250757 0.206520 0.027 Uiso 1 1 calc R . . . .
C010 C 0.0594(2) 0.58552(16) 0.17885(9) 0.0186(5) Uani 1 1 d . . . . .
H010 H 0.020924 0.628102 0.190926 0.022 Uiso 1 1 calc R . . . .
C011 C 0.9458(2) 0.43030(16) 0.32844(9) 0.0213(6) Uani 1 1 d . . . . .
H011 H 0.984811 0.387672 0.316605 0.026 Uiso 1 1 calc R . . . .
C012 C 0.6032(2) 0.70492(15) 0.40586(8) 0.0180(5) Uani 1 1 d . . . . .
C013 C 0.8974(3) 0.41940(16) 0.22806(9) 0.0236(6) Uani 1 1 d . . . . .
H013 H 0.972836 0.396802 0.239819 0.028 Uiso 1 1 calc R . . . .
C014 C 0.4488(2) 0.28064(16) 0.05880(9) 0.0203(6) Uani 1 1 d . . . . .
C015 C 0.3859(2) 0.73969(16) 0.27510(9) 0.0223(6) Uani 1 1 d . . . . .
H015 H 0.356759 0.767703 0.297270 0.027 Uiso 1 1 calc R . . . .
C016 C 0.1120(3) 0.59706(16) 0.27878(9) 0.0224(6) Uani 1 1 d . . . . .
H016 H 0.036413 0.619776 0.267345 0.027 Uiso 1 1 calc R . . . .
C017 C 0.9710(2) 0.44242(16) 0.37354(9) 0.0208(6) Uani 1 1 d . . . . .
C018 C 0.6467(3) 0.32188(17) 0.30280(9) 0.0236(6) Uani 1 1 d . . . . .
H018 H 0.693648 0.325344 0.330106 0.028 Uiso 1 1 calc R . . . .
C019 C -0.0515(3) 0.63383(16) 0.10593(9) 0.0228(6) Uani 1 1 d . . . . .
C01A C 0.3190(3) 0.73824(17) 0.23398(9) 0.0254(6) Uani 1 1 d . . . . .
H01W H 0.243957 0.765473 0.228300 0.031 Uiso 1 1 calc R . . . .
C01B C 0.6910(3) 0.28033(18) 0.26955(9) 0.0254(6) Uani 1 1 d . . . . .
H01B H 0.766852 0.254038 0.274798 0.030 Uiso 1 1 calc R . . . .
C01C C 0.3634(3) 0.69622(17) 0.20114(9) 0.0249(6) Uani 1 1 d . . . . .
H01X H 0.317651 0.693352 0.173616 0.030 Uiso 1 1 calc R . . . .
C01D C 0.5539(2) 0.74092(17) 0.44499(9) 0.0207(6) Uani 1 1 d . . . . .
C01E C 0.6717(3) 0.48510(17) 0.19515(9) 0.0249(6) Uani 1 1 d . . . . .
C01F C 0.3370(3) 0.53103(16) 0.31080(9) 0.0234(6) Uani 1 1 d . . . . .
C01G C 0.3692(3) 0.30548(18) 0.01656(9) 0.0257(6) Uani 1 1 d . . . . .
H01A H 0.286627 0.285496 0.016114 0.038 Uiso 1 1 calc GR . . . .
H01C H 0.403426 0.283262 -0.007387 0.038 Uiso 1 1 calc GR . . . .
H01D H 0.367351 0.363311 0.014385 0.038 Uiso 1 1 calc GR . . . .
C01H C 0.5471(3) 0.83374(17) 0.44055(9) 0.0254(6) Uani 1 1 d . . . . .
H01Y H 0.628220 0.854811 0.439275 0.038 Uiso 1 1 calc GR . . . .
H H 0.515938 0.856282 0.465043 0.038 Uiso 1 1 calc GR . . . .
HA H 0.492947 0.847831 0.414567 0.038 Uiso 1 1 calc GR . . . .
C01I C 0.4782(3) 0.65842(17) 0.21035(9) 0.0227(6) Uani 1 1 d . . . . .
C01J C 0.2750(3) 0.57493(17) 0.33841(9) 0.0252(6) Uani 1 1 d . . . . .
H01J H 0.308874 0.582301 0.367222 0.030 Uiso 1 1 calc R . . . .
C01K C 0.5310(3) 0.35802(16) 0.29433(9) 0.0213(6) Uani 1 1 d . . . . .
C01L C 1.0574(3) 0.38348(17) 0.40170(10) 0.0269(6) Uani 1 1 d . . . . .
C01M C 0.4526(3) 0.18781(17) 0.06102(9) 0.0255(6) Uani 1 1 d . . . . .
H01E H 0.504410 0.171178 0.087048 0.038 Uiso 1 1 calc GR . . . .
H01F H 0.485277 0.166979 0.036427 0.038 Uiso 1 1 calc GR . . . .
H01G H 0.370476 0.167377 0.060973 0.038 Uiso 1 1 calc GR . . . .
C01N C 0.7371(3) 0.44130(17) 0.16788(9) 0.0271(6) Uani 1 1 d . . . . .
H01Z H 0.704816 0.433847 0.138925 0.032 Uiso 1 1 calc R . . . .
C01O C 0.1610(3) 0.60763(17) 0.32204(9) 0.0256(6) Uani 1 1 d . . . . .
H01O H 0.117028 0.636803 0.340080 0.031 Uiso 1 1 calc R . . . .
C01P C 0.8510(3) 0.40919(17) 0.18475(10) 0.0284(7) Uani 1 1 d . . . . .
H01 H 0.896422 0.380652 0.166931 0.034 Uiso 1 1 calc R . . . .
C01Q C 0.6343(3) 0.72025(19) 0.48796(9) 0.0267(6) Uani 1 1 d . . . . .
H0AA H 0.636645 0.662734 0.491831 0.040 Uiso 1 1 calc GR . . . .
HB H 0.600118 0.744989 0.511264 0.040 Uiso 1 1 calc GR . . . .
HC H 0.716683 0.740084 0.487731 0.040 Uiso 1 1 calc GR . . . .
C01R C 0.5400(3) 0.61509(17) 0.17660(9) 0.0249(6) Uani 1 1 d . . . . .
H1AA H 0.624031 0.634946 0.178392 0.030 Uiso 1 1 calc R . . . .
HD H 0.496659 0.629054 0.148211 0.030 Uiso 1 1 calc R . . . .
C01S C 0.5800(3) 0.31415(19) 0.05797(10) 0.0278(6) Uani 1 1 d . . . . .
H01H H 0.577119 0.372080 0.057025 0.042 Uiso 1 1 calc GR . . . .
H01I H 0.610982 0.294174 0.032855 0.042 Uiso 1 1 calc GR . . . .
H01K H 0.633612 0.297068 0.083510 0.042 Uiso 1 1 calc GR . . . .
C01T C 0.4238(3) 0.70636(19) 0.44631(10) 0.0284(7) Uani 1 1 d . . . . .
H2AA H 0.369817 0.721640 0.420495 0.043 Uiso 1 1 calc GR . . . .
HE H 0.392191 0.727372 0.471081 0.043 Uiso 1 1 calc GR . . . .
HF H 0.428235 0.648543 0.448183 0.043 Uiso 1 1 calc GR . . . .
C01U C 0.4704(3) 0.40117(17) 0.32868(9) 0.0261(6) Uani 1 1 d . . . . .
H01L H 0.515142 0.387367 0.356878 0.031 Uiso 1 1 calc R . . . .
H01M H 0.386676 0.380948 0.327399 0.031 Uiso 1 1 calc R . . . .
C01V C 0.4650(3) 0.49515(17) 0.32457(9) 0.0244(6) Uani 1 1 d . . . . .
H01N H 0.499361 0.518269 0.352264 0.029 Uiso 1 1 calc R . . . .
H01P H 0.517668 0.511509 0.303776 0.029 Uiso 1 1 calc R . . . .
C01W C 0.5442(3) 0.52090(17) 0.18071(10) 0.0259(6) Uani 1 1 d . . . . .
H3AA H 0.490453 0.504696 0.201169 0.031 Uiso 1 1 calc R . . . .
HG H 0.510985 0.497814 0.152892 0.031 Uiso 1 1 calc R . . . .
C01X C -0.1750(3) 0.64296(19) 0.12336(11) 0.0320(7) Uani 1 1 d . . . . .
H01Q H -0.217972 0.592213 0.121057 0.048 Uiso 1 1 calc GR . . . .
H01R H -0.224811 0.683046 0.106771 0.048 Uiso 1 1 calc GR . . . .
H01S H -0.159412 0.659298 0.153119 0.048 Uiso 1 1 calc GR . . . .
C01Y C 0.0149(3) 0.71592(18) 0.10780(11) 0.0336(7) Uani 1 1 d . . . . .
H01T H 0.027787 0.735354 0.137033 0.050 Uiso 1 1 calc GR . . . .
H01U H -0.034931 0.753876 0.089644 0.050 Uiso 1 1 calc GR . . . .
H01V H 0.093220 0.709751 0.097869 0.050 Uiso 1 1 calc GR . . . .
C01Z C 1.1801(3) 0.3749(2) 0.38341(11) 0.0346(7) Uani 1 1 d . . . . .
H4AA H 1.163479 0.355895 0.354118 0.052 Uiso 1 1 calc GR . . . .
HH H 1.232696 0.336984 0.400624 0.052 Uiso 1 1 calc GR . . . .
HI H 1.220568 0.426420 0.384096 0.052 Uiso 1 1 calc GR . . . .
C020 C -0.0798(3) 0.6081(2) 0.05861(10) 0.0379(8) Uani 1 1 d . . . . .
H02A H -0.004085 0.603849 0.046772 0.057 Uiso 1 1 calc GR . . . .
H02B H -0.132393 0.647592 0.042631 0.057 Uiso 1 1 calc GR . . . .
H02C H -0.120878 0.556698 0.056676 0.057 Uiso 1 1 calc GR . . . .
C021 C 0.9940(3) 0.30026(19) 0.40049(13) 0.0401(8) Uani 1 1 d . . . . .
H02D H 0.916676 0.305166 0.411292 0.060 Uiso 1 1 calc GR . . . .
H02E H 1.046391 0.262942 0.418167 0.060 Uiso 1 1 calc GR . . . .
H02F H 0.979240 0.280842 0.371258 0.060 Uiso 1 1 calc GR . . . .
C022 C 1.0873(3) 0.4113(2) 0.44849(11) 0.0409(8) Uani 1 1 d . . . . .
H02G H 1.126738 0.463196 0.449510 0.061 Uiso 1 1 calc GR . . . .
H02H H 1.141759 0.373021 0.464650 0.061 Uiso 1 1 calc GR . . . .
H02I H 1.012291 0.415198 0.460804 0.061 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.49143(9) 0.44298(7) -0.05929(3) 0.0522(3) Uani 1 1 d . . . . .
Cl2 Cl 1.47347(9) 0.45221(6) 0.44429(3) 0.0467(2) Uani 1 1 d . . . . .
Cl3 Cl 0.74811(9) 0.45801(6) -0.01790(3) 0.0510(3) Uani 1 1 d . . . . .
Cl4 Cl 1.71815(14) 0.38282(10) 0.46201(8) 0.0611(8) Uani 0.786(7) 1 d . . P A 1
C1 C 0.6473(3) 0.4312(2) -0.06470(12) 0.0462(9) Uani 1 1 d . . . . .
H1A H 0.665342 0.464305 -0.088567 0.055 Uiso 1 1 calc R . . . .
H1B H 0.662043 0.375329 -0.071699 0.055 Uiso 1 1 calc R . . . .
C2 C 1.6324(4) 0.4689(3) 0.44977(15) 0.0568(11) Uani 1 1 d D . . . .
H2A H 1.652234 0.491360 0.422995 0.068 Uiso 0.786(7) 1 calc R . P A 1
H2B H 1.655465 0.508516 0.472408 0.068 Uiso 0.786(7) 1 calc R . P A 1
Cl0A Cl 1.7458(8) 0.4458(13) 0.4840(3) 0.145(8) Uani 0.214(7) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N005 H005 0.8600 . ?
N005 C00C 1.367(3) . ?
N005 C00I 1.370(3) . ?
N006 H006 0.8600 . ?
N006 C00O 1.365(3) . ?
N006 C00P 1.373(3) . ?
N007 C00R 1.355(3) . ?
N007 C01K 1.339(3) . ?
N008 C00E 1.346(3) . ?
N008 C01I 1.340(3) . ?
N009 C00J 1.351(3) . ?
N009 C01E 1.338(4) . ?
N00A C00H 1.345(3) . ?
N00A C01F 1.336(4) . ?
C00B C00E 1.490(4) . ?
C00B C00O 1.408(3) . ?
C00B C00X 1.393(4) . ?
C00C C00D 1.409(4) . ?
C00C C00G 1.410(4) . ?
C00D C00F 1.461(3) . ?
C00D C00W 1.396(4) . ?
C00E C015 1.396(4) . ?
C00F C00I 1.414(4) . ?
C00F C00L 1.391(4) . ?
C00G C00H 1.485(4) . ?
C00G C010 1.395(4) . ?
C00H C016 1.392(4) . ?
C00I C00N 1.409(4) . ?
C00J C00Q 1.487(4) . ?
C00J C013 1.394(4) . ?
C00K C00M 1.463(3) . ?
C00K C00P 1.406(4) . ?
C00K C00U 1.397(4) . ?
C00L H00L 0.9300 . ?
C00L C00V 1.398(4) . ?
C00M C00O 1.411(3) . ?
C00M C00T 1.398(4) . ?
C00N C00R 1.485(4) . ?
C00N C00S 1.398(4) . ?
C00P C00Q 1.404(4) . ?
C00Q C011 1.392(4) . ?
C00R C00Z 1.396(4) . ?
C00S H00S 0.9300 . ?
C00S C00V 1.416(4) . ?
C00T H00T 0.9300 . ?
C00T C012 1.397(4) . ?
C00U H00U 0.9300 . ?
C00U C017 1.394(4) . ?
C00V C014 1.531(4) . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.396(4) . ?
C00X H00X 0.9300 . ?
C00X C012 1.413(4) . ?
C00Y C010 1.414(4) . ?
C00Y C019 1.536(3) . ?
C00Z H00Z 0.9300 . ?
C00Z C01B 1.378(4) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C017 1.411(4) . ?
C012 C01D 1.531(4) . ?
C013 H013 0.9300 . ?
C013 C01P 1.384(4) . ?
C014 C01G 1.526(4) . ?
C014 C01M 1.539(4) . ?
C014 C01S 1.543(4) . ?
C015 H015 0.9300 . ?
C015 C01A 1.382(4) . ?
C016 H016 0.9300 . ?
C016 C01O 1.390(4) . ?
C017 C01L 1.540(4) . ?
C018 H018 0.9300 . ?
C018 C01B 1.393(4) . ?
C018 C01K 1.390(4) . ?
C019 C01X 1.539(4) . ?
C019 C01Y 1.538(4) . ?
C019 C020 1.527(4) . ?
C01A H01W 0.9300 . ?
C01A C01C 1.388(4) . ?
C01B H01B 0.9300 . ?
C01C H01X 0.9300 . ?
C01C C01I 1.394(4) . ?
C01D C01H 1.544(4) . ?
C01D C01Q 1.531(4) . ?
C01D C01T 1.541(4) . ?
C01E C01N 1.396(4) . ?
C01E C01W 1.521(4) . ?
C01F C01J 1.383(4) . ?
C01F C01V 1.522(4) . ?
C01G H01A 0.9600 . ?
C01G H01C 0.9600 . ?
C01G H01D 0.9600 . ?
C01H H01Y 0.9600 . ?
C01H H 0.9600 . ?
C01H HA 0.9600 . ?
C01I C01R 1.517(4) . ?
C01J H01J 0.9300 . ?
C01J C01O 1.385(4) . ?
C01K C01U 1.523(4) . ?
C01L C01Z 1.543(4) . ?
C01L C021 1.541(4) . ?
C01L C022 1.523(4) . ?
C01M H01E 0.9600 . ?
C01M H01F 0.9600 . ?
C01M H01G 0.9600 . ?
C01N H01Z 0.9300 . ?
C01N C01P 1.384(4) . ?
C01O H01O 0.9300 . ?
C01P H01 0.9300 . ?
C01Q H0AA 0.9600 . ?
C01Q HB 0.9600 . ?
C01Q HC 0.9600 . ?
C01R H1AA 0.9700 . ?
C01R HD 0.9700 . ?
C01R C01W 1.565(4) . ?
C01S H01H 0.9600 . ?
C01S H01I 0.9600 . ?
C01S H01K 0.9600 . ?
C01T H2AA 0.9600 . ?
C01T HE 0.9600 . ?
C01T HF 0.9600 . ?
C01U H01L 0.9700 . ?
C01U H01M 0.9700 . ?
C01U C01V 1.562(4) . ?
C01V H01N 0.9700 . ?
C01V H01P 0.9700 . ?
C01W H3AA 0.9700 . ?
C01W HG 0.9700 . ?
C01X H01Q 0.9600 . ?
C01X H01R 0.9600 . ?
C01X H01S 0.9600 . ?
C01Y H01T 0.9600 . ?
C01Y H01U 0.9600 . ?
C01Y H01V 0.9600 . ?
C01Z H4AA 0.9600 . ?
C01Z HH 0.9600 . ?
C01Z HI 0.9600 . ?
C020 H02A 0.9600 . ?
C020 H02B 0.9600 . ?
C020 H02C 0.9600 . ?
C021 H02D 0.9600 . ?
C021 H02E 0.9600 . ?
C021 H02F 0.9600 . ?
C022 H02G 0.9600 . ?
C022 H02H 0.9600 . ?
C022 H02I 0.9600 . ?
Cl1 C1 1.750(4) . ?
Cl2 C2 1.744(4) . ?
Cl3 C1 1.753(4) . ?
Cl4 C2 1.718(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 Cl0A 1.560(8) . ?

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
C00C N005 H005 125.4 . . ?
C00C N005 C00I 109.3(2) . . ?
C00I N005 H005 125.4 . . ?
C00O N006 H006 125.3 . . ?
C00O N006 C00P 109.5(2) . . ?
C00P N006 H006 125.3 . . ?
C01K N007 C00R 121.0(2) . . ?
C01I N008 C00E 120.9(2) . . ?
C01E N009 C00J 120.8(2) . . ?
C01F N00A C00H 120.5(2) . . ?
C00O C00B C00E 120.3(2) . . ?
C00X C00B C00E 124.1(2) . . ?
C00X C00B C00O 115.2(2) . . ?
N005 C00C C00D 109.4(2) . . ?
N005 C00C C00G 126.9(2) . . ?
C00D C00C C00G 123.5(2) . . ?
C00C C00D C00F 105.9(2) . . ?
C00W C00D C00C 118.9(2) . . ?
C00W C00D C00F 134.9(2) . . ?
N008 C00E C00B 115.8(2) . . ?
N008 C00E C015 120.7(2) . . ?
C015 C00E C00B 123.5(2) . . ?
C00I C00F C00D 105.8(2) . . ?
C00L C00F C00D 134.5(2) . . ?
C00L C00F C00I 119.2(2) . . ?
C00C C00G C00H 119.8(2) . . ?
C010 C00G C00C 115.1(2) . . ?
C010 C00G C00H 124.9(2) . . ?
N00A C00H C00G 114.8(2) . . ?
N00A C00H C016 121.1(2) . . ?
C016 C00H C00G 124.1(2) . . ?
N005 C00I C00F 109.2(2) . . ?
N005 C00I C00N 127.0(2) . . ?
C00N C00I C00F 123.3(2) . . ?
N009 C00J C00Q 114.7(2) . . ?
N009 C00J C013 120.9(3) . . ?
C013 C00J C00Q 124.3(2) . . ?
C00P C00K C00M 105.9(2) . . ?
C00U C00K C00M 135.1(3) . . ?
C00U C00K C00P 118.9(2) . . ?
C00F C00L H00L 120.1 . . ?
C00F C00L C00V 119.9(2) . . ?
C00V C00L H00L 120.1 . . ?
C00O C00M C00K 105.9(2) . . ?
C00T C00M C00K 134.8(2) . . ?
C00T C00M C00O 118.8(2) . . ?
C00I C00N C00R 120.4(2) . . ?
C00S C00N C00I 115.0(2) . . ?
C00S C00N C00R 124.2(2) . . ?
N006 C00O C00B 126.9(2) . . ?
N006 C00O C00M 109.2(2) . . ?
C00B C00O C00M 123.3(2) . . ?
N006 C00P C00K 109.2(2) . . ?
N006 C00P C00Q 127.1(2) . . ?
C00Q C00P C00K 123.6(2) . . ?
C00P C00Q C00J 119.5(2) . . ?
C011 C00Q C00J 125.2(2) . . ?
C011 C00Q C00P 115.2(2) . . ?
N007 C00R C00N 115.8(2) . . ?
N007 C00R C00Z 120.1(2) . . ?
C00Z C00R C00N 124.0(2) . . ?
C00N C00S H00S 118.2 . . ?
C00N C00S C00V 123.6(2) . . ?
C00V C00S H00S 118.2 . . ?
C00M C00T H00T 120.0 . . ?
C012 C00T C00M 119.9(2) . . ?
C012 C00T H00T 120.0 . . ?
C00K C00U H00U 120.1 . . ?
C017 C00U C00K 119.8(3) . . ?
C017 C00U H00U 120.1 . . ?
C00L C00V C00S 119.0(2) . . ?
C00L C00V C014 122.1(2) . . ?
C00S C00V C014 118.9(2) . . ?
C00D C00W H00W 120.1 . . ?
C00Y C00W C00D 119.8(2) . . ?
C00Y C00W H00W 120.1 . . ?
C00B C00X H00X 118.2 . . ?
C00B C00X C012 123.6(2) . . ?
C012 C00X H00X 118.2 . . ?
C00W C00Y C010 119.4(2) . . ?
C00W C00Y C019 121.2(2) . . ?
C010 C00Y C019 119.3(2) . . ?
C00R C00Z H00Z 120.4 . . ?
C01B C00Z C00R 119.2(3) . . ?
C01B C00Z H00Z 120.4 . . ?
C00G C010 C00Y 123.3(2) . . ?
C00G C010 H010 118.4 . . ?
C00Y C010 H010 118.4 . . ?
C00Q C011 H011 118.3 . . ?
C00Q C011 C017 123.4(2) . . ?
C017 C011 H011 118.3 . . ?
C00T C012 C00X 119.0(2) . . ?
C00T C012 C01D 122.3(2) . . ?
C00X C012 C01D 118.6(2) . . ?
C00J C013 H013 120.8 . . ?
C01P C013 C00J 118.5(3) . . ?
C01P C013 H013 120.8 . . ?
C00V C014 C01M 109.7(2) . . ?
C00V C014 C01S 108.6(2) . . ?
C01G C014 C00V 112.6(2) . . ?
C01G C014 C01M 108.4(2) . . ?
C01G C014 C01S 107.5(2) . . ?
C01M C014 C01S 110.0(2) . . ?
C00E C015 H015 120.6 . . ?
C01A C015 C00E 118.7(3) . . ?
C01A C015 H015 120.6 . . ?
C00H C016 H016 120.9 . . ?
C01O C016 C00H 118.1(3) . . ?
C01O C016 H016 120.9 . . ?
C00U C017 C011 119.2(2) . . ?
C00U C017 C01L 121.2(3) . . ?
C011 C017 C01L 119.5(2) . . ?
C01B C018 H018 120.7 . . ?
C01K C018 H018 120.7 . . ?
C01K C018 C01B 118.6(3) . . ?
C00Y C019 C01X 110.5(2) . . ?
C00Y C019 C01Y 108.1(2) . . ?
C01Y C019 C01X 109.6(2) . . ?
C020 C019 C00Y 112.6(2) . . ?
C020 C019 C01X 108.0(2) . . ?
C020 C019 C01Y 108.0(3) . . ?
C015 C01A H01W 119.9 . . ?
C015 C01A C01C 120.2(3) . . ?
C01C C01A H01W 119.9 . . ?
C00Z C01B C018 119.9(3) . . ?
C00Z C01B H01B 120.0 . . ?
C018 C01B H01B 120.0 . . ?
C01A C01C H01X 120.8 . . ?
C01A C01C C01I 118.5(3) . . ?
C01I C01C H01X 120.8 . . ?
C012 C01D C01H 109.5(2) . . ?
C012 C01D C01T 108.4(2) . . ?
C01Q C01D C012 113.0(2) . . ?
C01Q C01D C01H 108.4(2) . . ?
C01Q C01D C01T 107.8(2) . . ?
C01T C01D C01H 109.9(2) . . ?
N009 C01E C01N 120.8(3) . . ?
N009 C01E C01W 115.6(2) . . ?
C01N C01E C01W 123.5(3) . . ?
N00A C01F C01J 121.7(3) . . ?
N00A C01F C01V 115.2(2) . . ?
C01J C01F C01V 123.1(3) . . ?
C014 C01G H01A 109.5 . . ?
C014 C01G H01C 109.5 . . ?
C014 C01G H01D 109.5 . . ?
H01A C01G H01C 109.5 . . ?
H01A C01G H01D 109.5 . . ?
H01C C01G H01D 109.5 . . ?
C01D C01H H01Y 109.5 . . ?
C01D C01H H 109.5 . . ?
C01D C01H HA 109.5 . . ?
H01Y C01H H 109.5 . . ?
H01Y C01H HA 109.5 . . ?
H C01H HA 109.5 . . ?
N008 C01I C01C 121.0(3) . . ?
N008 C01I C01R 115.6(2) . . ?
C01C C01I C01R 123.4(3) . . ?
C01F C01J H01J 120.9 . . ?
C01F C01J C01O 118.3(3) . . ?
C01O C01J H01J 120.9 . . ?
N007 C01K C018 121.0(3) . . ?
N007 C01K C01U 115.7(2) . . ?
C018 C01K C01U 123.3(2) . . ?
C017 C01L C01Z 109.9(2) . . ?
C017 C01L C021 108.5(2) . . ?
C021 C01L C01Z 108.8(3) . . ?
C022 C01L C017 112.5(2) . . ?
C022 C01L C01Z 108.1(3) . . ?
C022 C01L C021 109.0(3) . . ?
C014 C01M H01E 109.5 . . ?
C014 C01M H01F 109.5 . . ?
C014 C01M H01G 109.5 . . ?
H01E C01M H01F 109.5 . . ?
H01E C01M H01G 109.5 . . ?
H01F C01M H01G 109.5 . . ?
C01E C01N H01Z 120.6 . . ?
C01P C01N C01E 118.7(3) . . ?
C01P C01N H01Z 120.6 . . ?
C016 C01O H01O 119.8 . . ?
C01J C01O C016 120.3(3) . . ?
C01J C01O H01O 119.8 . . ?
C013 C01P H01 119.9 . . ?
C01N C01P C013 120.2(3) . . ?
C01N C01P H01 119.9 . . ?
C01D C01Q H0AA 109.5 . . ?
C01D C01Q HB 109.5 . . ?
C01D C01Q HC 109.5 . . ?
H0AA C01Q HB 109.5 . . ?
H0AA C01Q HC 109.5 . . ?
HB C01Q HC 109.5 . . ?
C01I C01R H1AA 108.5 . . ?
C01I C01R HD 108.5 . . ?
C01I C01R C01W 115.1(2) . . ?
H1AA C01R HD 107.5 . . ?
C01W C01R H1AA 108.5 . . ?
C01W C01R HD 108.5 . . ?
C014 C01S H01H 109.5 . . ?
C014 C01S H01I 109.5 . . ?
C014 C01S H01K 109.5 . . ?
H01H C01S H01I 109.5 . . ?
H01H C01S H01K 109.5 . . ?
H01I C01S H01K 109.5 . . ?
C01D C01T H2AA 109.5 . . ?
C01D C01T HE 109.5 . . ?
C01D C01T HF 109.5 . . ?
H2AA C01T HE 109.5 . . ?
H2AA C01T HF 109.5 . . ?
HE C01T HF 109.5 . . ?
C01K C01U H01L 108.5 . . ?
C01K C01U H01M 108.5 . . ?
C01K C01U C01V 115.1(2) . . ?
H01L C01U H01M 107.5 . . ?
C01V C01U H01L 108.5 . . ?
C01V C01U H01M 108.5 . . ?
C01F C01V C01U 115.7(2) . . ?
C01F C01V H01N 108.4 . . ?
C01F C01V H01P 108.4 . . ?
C01U C01V H01N 108.4 . . ?
C01U C01V H01P 108.4 . . ?
H01N C01V H01P 107.4 . . ?
C01E C01W C01R 115.3(2) . . ?
C01E C01W H3AA 108.5 . . ?
C01E C01W HG 108.5 . . ?
C01R C01W H3AA 108.5 . . ?
C01R C01W HG 108.5 . . ?
H3AA C01W HG 107.5 . . ?
C019 C01X H01Q 109.5 . . ?
C019 C01X H01R 109.5 . . ?
C019 C01X H01S 109.5 . . ?
H01Q C01X H01R 109.5 . . ?
H01Q C01X H01S 109.5 . . ?
H01R C01X H01S 109.5 . . ?
C019 C01Y H01T 109.5 . . ?
C019 C01Y H01U 109.5 . . ?
C019 C01Y H01V 109.5 . . ?
H01T C01Y H01U 109.5 . . ?
H01T C01Y H01V 109.5 . . ?
H01U C01Y H01V 109.5 . . ?
C01L C01Z H4AA 109.5 . . ?
C01L C01Z HH 109.5 . . ?
C01L C01Z HI 109.5 . . ?
H4AA C01Z HH 109.5 . . ?
H4AA C01Z HI 109.5 . . ?
HH C01Z HI 109.5 . . ?
C019 C020 H02A 109.5 . . ?
C019 C020 H02B 109.5 . . ?
C019 C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01L C021 H02D 109.5 . . ?
C01L C021 H02E 109.5 . . ?
C01L C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C01L C022 H02G 109.5 . . ?
C01L C022 H02H 109.5 . . ?
C01L C022 H02I 109.5 . . ?
H02G C022 H02H 109.5 . . ?
H02G C022 H02I 109.5 . . ?
H02H C022 H02I 109.5 . . ?
Cl1 C1 Cl3 113.0(2) . . ?
Cl1 C1 H1A 109.0 . . ?
Cl1 C1 H1B 109.0 . . ?
Cl3 C1 H1A 109.0 . . ?
Cl3 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
Cl2 C2 H2A 109.0 . . ?
Cl2 C2 H2B 109.0 . . ?
Cl4 C2 Cl2 113.1(2) . . ?
Cl4 C2 H2A 109.0 . . ?
Cl4 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
Cl0A C2 Cl2 135.0(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N005 C00C C00D C00F -4.6(3) . . . . ?
N005 C00C C00D C00W -179.2(2) . . . . ?
N005 C00C C00G C00H 3.1(4) . . . . ?
N005 C00C C00G C010 177.7(2) . . . . ?
N005 C00I C00N C00R -1.1(4) . . . . ?
N005 C00I C00N C00S -173.6(2) . . . . ?
N006 C00P C00Q C00J -2.7(4) . . . . ?
N006 C00P C00Q C011 -178.0(2) . . . . ?
N007 C00R C00Z C01B -2.5(4) . . . . ?
N007 C01K C01U C01V -73.2(3) . . . . ?
N008 C00E C015 C01A 2.6(4) . . . . ?
N008 C01I C01R C01W 72.8(3) . . . . ?
N009 C00J C00Q C00P -19.9(3) . . . . ?
N009 C00J C00Q C011 154.9(3) . . . . ?
N009 C00J C013 C01P 0.7(4) . . . . ?
N009 C01E C01N C01P 0.6(4) . . . . ?
N009 C01E C01W C01R 72.6(3) . . . . ?
N00A C00H C016 C01O -0.6(4) . . . . ?
N00A C01F C01J C01O -0.7(4) . . . . ?
N00A C01F C01V C01U -72.3(3) . . . . ?
C00B C00E C015 C01A -174.9(2) . . . . ?
C00B C00X C012 C00T -2.0(4) . . . . ?
C00B C00X C012 C01D -178.4(2) . . . . ?
C00C N005 C00I C00F -6.0(3) . . . . ?
C00C N005 C00I C00N 165.4(2) . . . . ?
C00C C00D C00F C00I 0.9(3) . . . . ?
C00C C00D C00F C00L -170.5(3) . . . . ?
C00C C00D C00W C00Y 1.9(4) . . . . ?
C00C C00G C00H N00A 19.3(3) . . . . ?
C00C C00G C00H C016 -162.5(2) . . . . ?
C00C C00G C010 C00Y -0.4(4) . . . . ?
C00D C00C C00G C00H -172.2(2) . . . . ?
C00D C00C C00G C010 2.4(4) . . . . ?
C00D C00F C00I N005 3.0(3) . . . . ?
C00D C00F C00I C00N -168.8(2) . . . . ?
C00D C00F C00L C00V 168.0(3) . . . . ?
C00D C00W C00Y C010 -0.2(4) . . . . ?
C00D C00W C00Y C019 175.7(2) . . . . ?
C00E N008 C01I C01C 0.6(4) . . . . ?
C00E N008 C01I C01R 178.9(2) . . . . ?
C00E C00B C00O N006 1.1(4) . . . . ?
C00E C00B C00O C00M -169.0(2) . . . . ?
C00E C00B C00X C012 172.2(2) . . . . ?
C00E C015 C01A C01C 0.0(4) . . . . ?
C00F C00D C00W C00Y -170.7(3) . . . . ?
C00F C00I C00N C00R 169.2(2) . . . . ?
C00F C00I C00N C00S -3.3(4) . . . . ?
C00F C00L C00V C00S 0.3(4) . . . . ?
C00F C00L C00V C014 -176.8(2) . . . . ?
C00G C00C C00D C00F 171.4(2) . . . . ?
C00G C00C C00D C00W -3.2(4) . . . . ?
C00G C00H C016 C01O -178.7(2) . . . . ?
C00H N00A C01F C01J 1.5(4) . . . . ?
C00H N00A C01F C01V -176.7(2) . . . . ?
C00H C00G C010 C00Y 173.8(2) . . . . ?
C00H C016 C01O C01J 1.4(4) . . . . ?
C00I N005 C00C C00D 6.7(3) . . . . ?
C00I N005 C00C C00G -169.2(2) . . . . ?
C00I C00F C00L C00V -2.6(4) . . . . ?
C00I C00N C00R N007 4.2(3) . . . . ?
C00I C00N C00R C00Z -172.4(2) . . . . ?
C00I C00N C00S C00V 0.9(4) . . . . ?
C00J N009 C01E C01N -1.7(4) . . . . ?
C00J N009 C01E C01W 177.0(2) . . . . ?
C00J C00Q C011 C017 -174.7(2) . . . . ?
C00J C013 C01P C01N -1.7(4) . . . . ?
C00K C00M C00O N006 -3.1(3) . . . . ?
C00K C00M C00O C00B 168.6(2) . . . . ?
C00K C00M C00T C012 -168.7(3) . . . . ?
C00K C00P C00Q C00J 172.5(2) . . . . ?
C00K C00P C00Q C011 -2.8(4) . . . . ?
C00K C00U C017 C011 -0.7(4) . . . . ?
C00K C00U C017 C01L -176.9(2) . . . . ?
C00L C00F C00I N005 176.1(2) . . . . ?
C00L C00F C00I C00N 4.2(4) . . . . ?
C00L C00V C014 C01G -2.5(4) . . . . ?
C00L C00V C014 C01M -123.3(3) . . . . ?
C00L C00V C014 C01S 116.4(3) . . . . ?
C00M C00K C00P N006 3.6(3) . . . . ?
C00M C00K C00P C00Q -172.3(2) . . . . ?
C00M C00K C00U C017 172.7(3) . . . . ?
C00M C00T C012 C00X 0.6(4) . . . . ?
C00M C00T C012 C01D 176.9(2) . . . . ?
C00N C00R C00Z C01B 173.9(2) . . . . ?
C00N C00S C00V C00L 0.6(4) . . . . ?
C00N C00S C00V C014 177.7(2) . . . . ?
C00O N006 C00P C00K -5.7(3) . . . . ?
C00O N006 C00P C00Q 170.1(2) . . . . ?
C00O C00B C00E N008 -4.3(3) . . . . ?
C00O C00B C00E C015 173.3(2) . . . . ?
C00O C00B C00X C012 -0.1(4) . . . . ?
C00O C00M C00T C012 2.7(4) . . . . ?
C00P N006 C00O C00B -165.9(2) . . . . ?
C00P N006 C00O C00M 5.4(3) . . . . ?
C00P C00K C00M C00O -0.3(3) . . . . ?
C00P C00K C00M C00T 171.8(3) . . . . ?
C00P C00K C00U C017 -1.7(4) . . . . ?
C00P C00Q C011 C017 0.2(4) . . . . ?
C00Q C00J C013 C01P 178.7(2) . . . . ?
C00Q C011 C017 C00U 1.5(4) . . . . ?
C00Q C011 C017 C01L 177.7(2) . . . . ?
C00R N007 C01K C018 -0.7(4) . . . . ?
C00R N007 C01K C01U -179.5(2) . . . . ?
C00R C00N C00S C00V -171.3(2) . . . . ?
C00R C00Z C01B C018 -0.1(4) . . . . ?
C00S C00N C00R N007 175.9(2) . . . . ?
C00S C00N C00R C00Z -0.7(4) . . . . ?
C00S C00V C014 C01G -179.6(2) . . . . ?
C00S C00V C014 C01M 59.6(3) . . . . ?
C00S C00V C014 C01S -60.7(3) . . . . ?
C00T C00M C00O N006 -176.7(2) . . . . ?
C00T C00M C00O C00B -5.0(4) . . . . ?
C00T C012 C01D C01H 126.0(3) . . . . ?
C00T C012 C01D C01Q 5.1(4) . . . . ?
C00T C012 C01D C01T -114.2(3) . . . . ?
C00U C00K C00M C00O -175.3(3) . . . . ?
C00U C00K C00M C00T -3.1(5) . . . . ?
C00U C00K C00P N006 179.5(2) . . . . ?
C00U C00K C00P C00Q 3.6(4) . . . . ?
C00U C017 C01L C01Z -131.6(3) . . . . ?
C00U C017 C01L C021 109.5(3) . . . . ?
C00U C017 C01L C022 -11.1(4) . . . . ?
C00W C00D C00F C00I 174.2(3) . . . . ?
C00W C00D C00F C00L 2.8(5) . . . . ?
C00W C00Y C010 C00G -0.6(4) . . . . ?
C00W C00Y C019 C01X 130.3(3) . . . . ?
C00W C00Y C019 C01Y -109.8(3) . . . . ?
C00W C00Y C019 C020 9.4(4) . . . . ?
C00X C00B C00E N008 -176.3(2) . . . . ?
C00X C00B C00E C015 1.4(4) . . . . ?
C00X C00B C00O N006 173.8(2) . . . . ?
C00X C00B C00O C00M 3.6(4) . . . . ?
C00X C012 C01D C01H -57.7(3) . . . . ?
C00X C012 C01D C01Q -178.5(2) . . . . ?
C00X C012 C01D C01T 62.1(3) . . . . ?
C010 C00G C00H N00A -154.7(3) . . . . ?
C010 C00G C00H C016 23.6(4) . . . . ?
C010 C00Y C019 C01X -53.8(3) . . . . ?
C010 C00Y C019 C01Y 66.1(3) . . . . ?
C010 C00Y C019 C020 -174.7(3) . . . . ?
C011 C017 C01L C01Z 52.2(3) . . . . ?
C011 C017 C01L C021 -66.6(3) . . . . ?
C011 C017 C01L C022 172.7(3) . . . . ?
C013 C00J C00Q C00P 162.0(3) . . . . ?
C013 C00J C00Q C011 -23.3(4) . . . . ?
C015 C01A C01C C01I -2.2(4) . . . . ?
C018 C01K C01U C01V 108.0(3) . . . . ?
C019 C00Y C010 C00G -176.6(2) . . . . ?
C01A C01C C01I N008 2.0(4) . . . . ?
C01A C01C C01I C01R -176.2(3) . . . . ?
C01B C018 C01K N007 -2.0(4) . . . . ?
C01B C018 C01K C01U 176.7(3) . . . . ?
C01C C01I C01R C01W -108.9(3) . . . . ?
C01E N009 C00J C00Q -177.2(2) . . . . ?
C01E N009 C00J C013 1.0(4) . . . . ?
C01E C01N C01P C013 1.1(4) . . . . ?
C01F N00A C00H C00G 177.4(2) . . . . ?
C01F N00A C00H C016 -0.9(4) . . . . ?
C01F C01J C01O C016 -0.8(4) . . . . ?
C01I N008 C00E C00B 174.8(2) . . . . ?
C01I N008 C00E C015 -2.9(4) . . . . ?
C01I C01R C01W C01E -110.1(3) . . . . ?
C01J C01F C01V C01U 109.4(3) . . . . ?
C01K N007 C00R C00N -173.8(2) . . . . ?
C01K N007 C00R C00Z 3.0(4) . . . . ?
C01K C018 C01B C00Z 2.3(4) . . . . ?
C01K C01U C01V C01F 110.0(3) . . . . ?
C01N C01E C01W C01R -108.8(3) . . . . ?
C01V C01F C01J C01O 177.4(3) . . . . ?
C01W C01E C01N C01P -178.0(3) . . . . ?

_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_mjp_test_1
_database_code_depnum_ccdc_archive 'CCDC 1886971'
loop_
_audit_author_name
_audit_author_address
'Milosz Pawlicki'
;Department of Chemistry University of Wroclaw
Poland
;
_audit_update_record             
;
2019-03-20 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;
_audit_creation_date             2019-03-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H33 N O2'
_chemical_formula_sum            'C34 H33 N O2'
_chemical_formula_weight         487.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.4682(13)
_cell_length_b                   5.7331(2)
_cell_length_c                   26.1392(18)
_cell_angle_alpha                90
_cell_angle_beta                 108.033(8)
_cell_angle_gamma                90
_cell_volume                     2631.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1745
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.7950
_cell_measurement_theta_min      2.8098
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.997
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.2619
_exptl_crystal_size_mid          0.0957
_exptl_crystal_size_min          0.0577
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.1225
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            11588
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.795
_diffrn_reflns_theta_min         3.121
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.3456
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -61.00  -35.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -       15.6585 -178.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -35.00   71.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -       15.6585  -19.0000   60.0000 106

#__ type_ start__ end____ width___ exp.time_
  3 omega  -24.00   49.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -       15.6585  -77.0000    0.0000 73
;
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0128670000
_diffrn_orient_matrix_UB_12      -0.0169834000
_diffrn_orient_matrix_UB_13      0.0282799000
_diffrn_orient_matrix_UB_21      -0.0261010000
_diffrn_orient_matrix_UB_22      0.0856229000
_diffrn_orient_matrix_UB_23      0.0029843000
_diffrn_orient_matrix_UB_31      -0.0280074000
_diffrn_orient_matrix_UB_32      -0.0876244000
_diffrn_orient_matrix_UB_33      -0.0025518000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3329
_reflns_number_total             5987
_reflns_odcompleteness_completeness 99.33
_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 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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         0.302
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5987
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.0706
_refine_ls_restrained_S_all      1.022
_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)+(0.0393P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1351
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N21(H21), C111(H111), C131(H131), C81(H81), C3(H3), C5(H5), C15(H15), C6(H6),
 C101(H101), C19(H19), C7(H7), C18(H18), C1(H1), C17(H17), C20(H20)
2.b Idealised Me refined as rotating group:
 C84(H84A,H84B,H84C), C72(H72A,H72B,H72C), C86(H86A,H86B,H86C), C73(H73A,H73B,
 H73C), C85(H85A,H85B,H85C), C71(H71A,H71B,H71C)
;
_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
O1 O 0.42531(10) 0.7833(3) 0.84991(7) 0.0323(5) Uani 1 1 d . . . . .
O2 O 0.59116(11) 0.2484(3) 0.44480(7) 0.0362(5) Uani 1 1 d . . . . .
N21 N 0.72695(11) 0.4299(3) 0.72480(8) 0.0172(5) Uani 1 1 d . . . . .
H21 H 0.692096 0.535812 0.710427 0.021 Uiso 1 1 calc R . . . .
C4 C 0.65656(14) 0.5910(4) 0.81176(9) 0.0168(6) Uani 1 1 d . . . . .
C13 C 0.76757(13) 0.3229(4) 0.64409(10) 0.0168(6) Uani 1 1 d . . . . .
C8 C 0.71908(13) 0.4186(4) 0.81937(10) 0.0163(6) Uani 1 1 d . . . . .
C9 C 0.74820(14) 0.3553(4) 0.77793(10) 0.0177(6) Uani 1 1 d . . . . .
C82 C 0.80859(14) 0.1392(4) 0.87815(10) 0.0161(6) Uani 1 1 d . . . . .
C111 C 0.86955(13) 0.0169(4) 0.71756(10) 0.0174(6) Uani 1 1 d . . . . .
H111 H 0.902370 -0.088523 0.742053 0.021 Uiso 1 1 calc R . . . .
C14 C 0.71193(13) 0.4735(4) 0.60460(10) 0.0171(6) Uani 1 1 d . . . . .
C12 C 0.76973(14) 0.3099(4) 0.69809(10) 0.0168(6) Uani 1 1 d . . . . .
C132 C 0.87065(14) 0.0288(4) 0.66483(10) 0.0169(6) Uani 1 1 d . . . . .
C131 C 0.81899(13) 0.1814(4) 0.62928(10) 0.0177(6) Uani 1 1 d . . . . .
H131 H 0.819303 0.187908 0.593029 0.021 Uiso 1 1 calc R . . . .
C81 C 0.75031(14) 0.3069(4) 0.86849(10) 0.0187(6) Uani 1 1 d . . . . .
H81 H 0.731176 0.346071 0.897195 0.022 Uiso 1 1 calc R . . . .
C3 C 0.59869(13) 0.5533(4) 0.83498(10) 0.0184(6) Uani 1 1 d . . . . .
H3 H 0.599203 0.415040 0.855122 0.022 Uiso 1 1 calc R . . . .
C70 C 0.92833(14) -0.1123(4) 0.64582(10) 0.0183(6) Uani 1 1 d . . . . .
C5 C 0.65436(14) 0.7971(4) 0.78321(10) 0.0196(6) Uani 1 1 d . . . . .
H5 H 0.692890 0.827058 0.766984 0.024 Uiso 1 1 calc R . . . .
C10 C 0.80628(13) 0.1876(4) 0.78608(10) 0.0172(6) Uani 1 1 d . . . . .
C11 C 0.82045(13) 0.1591(4) 0.73474(10) 0.0160(6) Uani 1 1 d . . . . .
C15 C 0.67533(14) 0.3941(4) 0.55262(10) 0.0202(6) Uani 1 1 d . . . . .
H15 H 0.688342 0.245793 0.541793 0.024 Uiso 1 1 calc R . . . .
C6 C 0.59667(14) 0.9601(4) 0.77802(10) 0.0217(6) Uani 1 1 d . . . . .
H6 H 0.596584 1.100253 0.758629 0.026 Uiso 1 1 calc R . . . .
C83 C 0.83799(14) 0.0273(4) 0.93421(10) 0.0192(6) Uani 1 1 d . . . . .
C101 C 0.83672(14) 0.0809(4) 0.83648(10) 0.0176(6) Uani 1 1 d . . . . .
H101 H 0.876402 -0.030816 0.842007 0.021 Uiso 1 1 calc R . . . .
C19 C 0.69298(14) 0.6958(4) 0.61845(10) 0.0210(6) Uani 1 1 d . . . . .
H19 H 0.718326 0.756018 0.653264 0.025 Uiso 1 1 calc R . . . .
C84 C 0.77112(14) -0.0948(4) 0.94669(10) 0.0250(6) Uani 1 1 d . . . . .
H84A H 0.732315 0.020919 0.947240 0.038 Uiso 1 1 calc GR . . . .
H84B H 0.789601 -0.171365 0.981872 0.038 Uiso 1 1 calc GR . . . .
H84C H 0.748901 -0.211693 0.918911 0.038 Uiso 1 1 calc GR . . . .
C2 C 0.54075(14) 0.7138(4) 0.82910(10) 0.0203(6) Uani 1 1 d . . . . .
C7 C 0.53979(14) 0.9203(4) 0.80066(10) 0.0217(6) Uani 1 1 d . . . . .
H7 H 0.500434 1.031727 0.796997 0.026 Uiso 1 1 calc R . . . .
C72 C 0.89080(15) -0.2183(4) 0.59005(10) 0.0229(6) Uani 1 1 d . . . . .
H72A H 0.847248 -0.314115 0.590908 0.034 Uiso 1 1 calc GR . . . .
H72B H 0.927862 -0.315633 0.579992 0.034 Uiso 1 1 calc GR . . . .
H72C H 0.873307 -0.092962 0.563608 0.034 Uiso 1 1 calc GR . . . .
C86 C 0.90055(15) -0.1513(4) 0.93820(10) 0.0250(6) Uani 1 1 d . . . . .
H86A H 0.881207 -0.274119 0.911358 0.037 Uiso 1 1 calc GR . . . .
H86B H 0.916533 -0.220322 0.974273 0.037 Uiso 1 1 calc GR . . . .
H86C H 0.944173 -0.074451 0.931534 0.037 Uiso 1 1 calc GR . . . .
C18 C 0.63791(15) 0.8301(4) 0.58236(11) 0.0243(6) Uani 1 1 d . . . . .
H18 H 0.625391 0.979825 0.592703 0.029 Uiso 1 1 calc R . . . .
C16 C 0.61985(14) 0.5288(4) 0.51619(10) 0.0224(6) Uani 1 1 d . . . . .
C1 C 0.48042(15) 0.6592(5) 0.85296(10) 0.0260(6) Uani 1 1 d . . . . .
H1 H 0.484490 0.516724 0.872217 0.031 Uiso 1 1 calc R . . . .
C73 C 0.96296(14) -0.3112(4) 0.68440(10) 0.0241(6) Uani 1 1 d . . . . .
H73A H 0.992093 -0.246910 0.719472 0.036 Uiso 1 1 calc GR . . . .
H73B H 0.996840 -0.403166 0.669878 0.036 Uiso 1 1 calc GR . . . .
H73C H 0.922204 -0.411416 0.688635 0.036 Uiso 1 1 calc GR . . . .
C17 C 0.60109(15) 0.7458(4) 0.53112(11) 0.0268(7) Uani 1 1 d . . . . .
H17 H 0.563116 0.837105 0.506424 0.032 Uiso 1 1 calc R . . . .
C85 C 0.87014(15) 0.2174(4) 0.97677(10) 0.0270(7) Uani 1 1 d . . . . .
H85A H 0.912522 0.296911 0.968977 0.040 Uiso 1 1 calc GR . . . .
H85B H 0.888324 0.145661 1.012506 0.040 Uiso 1 1 calc GR . . . .
H85C H 0.830060 0.330741 0.975924 0.040 Uiso 1 1 calc GR . . . .
C71 C 0.99192(15) 0.0532(4) 0.64232(11) 0.0275(7) Uani 1 1 d . . . . .
H71A H 0.969877 0.181079 0.617515 0.041 Uiso 1 1 calc GR . . . .
H71B H 1.028443 -0.032714 0.629130 0.041 Uiso 1 1 calc GR . . . .
H71C H 1.018043 0.116840 0.678076 0.041 Uiso 1 1 calc GR . . . .
C20 C 0.57948(15) 0.4360(5) 0.46212(11) 0.0298(7) Uani 1 1 d . . . . .
H20 H 0.541132 0.531584 0.438967 0.036 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
O1 C1 1.224(3) . ?
O2 C20 1.212(3) . ?
N21 C9 1.389(3) . ?
N21 C12 1.388(3) . ?
C4 C8 1.486(3) . ?
C4 C3 1.400(3) . ?
C4 C5 1.391(3) . ?
C13 C14 1.487(3) . ?
C13 C12 1.402(3) . ?
C13 C131 1.392(3) . ?
C8 C9 1.398(3) . ?
C8 C81 1.390(3) . ?
C9 C10 1.407(3) . ?
C82 C81 1.407(3) . ?
C82 C83 1.537(3) . ?
C82 C101 1.385(3) . ?
C111 C132 1.387(3) . ?
C111 C11 1.393(3) . ?
C14 C15 1.393(3) . ?
C14 C19 1.399(3) . ?
C12 C11 1.410(3) . ?
C132 C131 1.411(3) . ?
C132 C70 1.537(3) . ?
C3 C2 1.384(3) . ?
C70 C72 1.533(3) . ?
C70 C73 1.526(3) . ?
C70 C71 1.534(3) . ?
C5 C6 1.392(3) . ?
C10 C11 1.454(3) . ?
C10 C101 1.403(3) . ?
C15 C16 1.396(3) . ?
C6 C7 1.375(3) . ?
C83 C84 1.540(3) . ?
C83 C86 1.523(3) . ?
C83 C85 1.539(3) . ?
C19 C18 1.387(3) . ?
C2 C7 1.395(3) . ?
C2 C1 1.469(3) . ?
C18 C17 1.388(3) . ?
C16 C17 1.380(3) . ?
C16 C20 1.478(3) . ?

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
C12 N21 C9 108.77(19) . . ?
C3 C4 C8 120.4(2) . . ?
C5 C4 C8 121.9(2) . . ?
C5 C4 C3 117.7(2) . . ?
C12 C13 C14 121.9(2) . . ?
C131 C13 C14 122.0(2) . . ?
C131 C13 C12 116.1(2) . . ?
C9 C8 C4 122.6(2) . . ?
C81 C8 C4 120.9(2) . . ?
C81 C8 C9 116.5(2) . . ?
N21 C9 C8 129.6(2) . . ?
N21 C9 C10 109.2(2) . . ?
C8 C9 C10 121.2(2) . . ?
C81 C82 C83 118.8(2) . . ?
C101 C82 C81 118.4(2) . . ?
C101 C82 C83 122.8(2) . . ?
C132 C111 C11 120.2(2) . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 C19 117.7(2) . . ?
C19 C14 C13 121.6(2) . . ?
N21 C12 C13 129.6(2) . . ?
N21 C12 C11 108.9(2) . . ?
C13 C12 C11 121.5(2) . . ?
C111 C132 C131 118.1(2) . . ?
C111 C132 C70 121.3(2) . . ?
C131 C132 C70 120.6(2) . . ?
C13 C131 C132 124.0(2) . . ?
C8 C81 C82 123.8(2) . . ?
C2 C3 C4 121.2(2) . . ?
C72 C70 C132 111.2(2) . . ?
C72 C70 C71 108.5(2) . . ?
C73 C70 C132 111.7(2) . . ?
C73 C70 C72 107.80(19) . . ?
C73 C70 C71 109.3(2) . . ?
C71 C70 C132 108.28(19) . . ?
C4 C5 C6 121.1(2) . . ?
C9 C10 C11 106.5(2) . . ?
C101 C10 C9 120.4(2) . . ?
C101 C10 C11 133.1(2) . . ?
C111 C11 C12 120.1(2) . . ?
C111 C11 C10 133.2(2) . . ?
C12 C11 C10 106.7(2) . . ?
C14 C15 C16 121.1(2) . . ?
C7 C6 C5 120.7(2) . . ?
C82 C83 C84 108.8(2) . . ?
C82 C83 C85 109.70(19) . . ?
C86 C83 C82 112.5(2) . . ?
C86 C83 C84 108.7(2) . . ?
C86 C83 C85 108.2(2) . . ?
C85 C83 C84 108.9(2) . . ?
C82 C101 C10 119.6(2) . . ?
C18 C19 C14 121.3(2) . . ?
C3 C2 C7 120.4(2) . . ?
C3 C2 C1 118.2(2) . . ?
C7 C2 C1 121.4(2) . . ?
C6 C7 C2 119.0(2) . . ?
C19 C18 C17 120.0(2) . . ?
C15 C16 C20 120.0(2) . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 C20 119.9(2) . . ?
O1 C1 C2 124.9(3) . . ?
C16 C17 C18 119.7(2) . . ?
O2 C20 C16 125.5(3) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9 -4 -32 0.0704 9.4258 -3.9450 -31.9611 -0.7156 -0.6792 0.1632
17 0 19 0.0342 17.0216 -0.3001 19.0117 0.7618 -0.4132 -0.4989
-18 0 -18 0.0313 -17.6263 -0.0819 -18.0515 -0.7359 0.3992 0.5469
-23 -1 -7 0.0307 -22.6643 -0.8689 -6.8966 -0.4719 0.4966 0.7285
24 2 -20 0.0448 24.2715 2.0454 -19.7224 -0.2802 -0.5172 -0.8087
-24 -1 22 0.0331 -24.3748 -1.1445 21.9737 0.3272 0.6038 0.7269
19 -1 -33 0.0490 18.5817 -0.6347 -32.5348 -0.6702 -0.6364 -0.3818
17 2 -32 0.0534 16.8347 2.1533 -32.4186 -0.7368 -0.3518 -0.5775
-9 0 -29 0.0384 -9.4084 0.1385 -28.5279 -0.9302 0.1723 0.3242
18 -3 14 0.0551 17.5080 -3.3865 13.7012 0.6703 -0.7060 -0.2286
21 -1 10 0.0289 21.4515 -0.8968 10.0690 0.5760 -0.6066 -0.5479
18 6 -5 0.0642 18.3089 5.6941 -4.6135 0.0084 -0.0041 -1.0000
-22 1 -10 0.0274 -21.7037 0.6420 -9.6393 -0.5628 0.5927 0.5762
24 3 -3 0.0427 23.8087 2.7143 -2.5022 0.1895 -0.3965 -0.8983
-25 0 0 0.0282 -24.8052 0.1377 0.2267 -0.3151 0.6599 0.6821
-8 -2 35 0.0390 -8.3313 -2.3369 35.2512 0.9294 0.1226 0.3482
26 -1 -17 0.0434 25.5513 -0.7376 -17.1777 -0.1445 -0.7813 -0.6072
14 -5 -26 0.0824 13.5139 -5.1419 -25.9445 -0.4725 -0.8704 0.1383
-20 -1 31 0.0390 -20.4449 -0.5376 30.5329 0.6095 0.5787 0.5418

_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_mjp_carb_1
_database_code_depnum_ccdc_archive 'CCDC 1886968'
loop_
_audit_author_name
_audit_author_address
'Milosz Pawlicki'
;Department of Chemistry University of Wroclaw
Poland
;
_audit_update_record             
;
2019-03-20 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;
_audit_creation_date             2019-03-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H31 N3 O2'
_chemical_formula_sum            'C32 H31 N3 O2'
_chemical_formula_weight         489.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   9.4790(4)
_cell_length_b                   11.2211(4)
_cell_length_c                   12.2882(5)
_cell_angle_alpha                83.194(3)
_cell_angle_beta                 81.408(3)
_cell_angle_gamma                88.438(3)
_cell_volume                     1283.20(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4920
_cell_measurement_temperature    94.97(12)
_cell_measurement_theta_max      29.0550
_cell_measurement_theta_min      3.5440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.7625
_exptl_crystal_size_mid          0.2167
_exptl_crystal_size_min          0.1994
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19517
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.360
_diffrn_reflns_theta_min         2.826
_diffrn_ambient_temperature      94.97(12)
_diffrn_detector_area_resol_mean 10.3456
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -86.00   13.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6889  -37.0000 -120.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega  -88.00   21.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6889  -77.0000   60.0000 109

#__ type_ start__ end____ width___ exp.time_
  3 omega  -44.00   64.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6889   77.0000 -180.0000 108

#__ type_ start__ end____ width___ exp.time_
  4 omega  -63.00   39.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       10.5170  -57.0000  -60.0000 102

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       10.5170  -99.0000   30.0000 76

#__ type_ start__ end____ width___ exp.time_
  6 omega -100.00  -71.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6889 -178.0000 -180.0000 29
;
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0212429000
_diffrn_orient_matrix_UB_12      0.0118692000
_diffrn_orient_matrix_UB_13      -0.0580475000
_diffrn_orient_matrix_UB_21      -0.0129598000
_diffrn_orient_matrix_UB_22      0.0621440000
_diffrn_orient_matrix_UB_23      0.0031288000
_diffrn_orient_matrix_UB_31      0.0714737000
_diffrn_orient_matrix_UB_32      0.0070844000
_diffrn_orient_matrix_UB_33      0.0086556000
_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                4916
_reflns_number_total             6223
_reflns_odcompleteness_completeness 99.89
_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 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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         0.386
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         6223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.018
_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)+(0.0568P)²+0.4609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1197
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N003(H003), C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G),
 C00N(H00N), C00O(H00O), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00W(H00W)
2.b Idealised Me refined as rotating group:
 C00V(H00A,H00B,H00H), C00X(H00I,H00J,H00K), C00Y(H00L,H00M,H00P), C00Z(H00Q,
 H00V,H00X), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F)
;
_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
O001 O 0.76466(12) 0.50653(10) 0.09832(9) 0.0275(3) Uani 1 1 d . . . . .
O002 O 0.24639(12) 1.05400(10) 0.35915(11) 0.0340(3) Uani 1 1 d . . . . .
N003 N 0.73637(11) 0.53194(10) 0.54667(9) 0.0141(2) Uani 1 1 d . . . . .
H003 H 0.730793 0.543584 0.476997 0.017 Uiso 1 1 calc R . . . .
N004 N 0.43721(12) 0.84148(10) 0.51332(10) 0.0177(3) Uani 1 1 d . . . . .
N005 N 0.83419(12) 0.41402(10) 0.36828(9) 0.0157(2) Uani 1 1 d . . . . .
C006 C 0.55818(14) 0.68759(12) 0.61788(11) 0.0143(3) Uani 1 1 d . . . . .
C007 C 0.66127(13) 0.59587(12) 0.62667(11) 0.0138(3) Uani 1 1 d . . . . .
C008 C 0.50175(13) 0.73292(12) 0.51481(11) 0.0151(3) Uani 1 1 d . . . . .
C009 C 0.70410(13) 0.55416(12) 0.73012(11) 0.0140(3) Uani 1 1 d . . . . .
C00A C 0.82123(13) 0.44699(12) 0.59596(11) 0.0141(3) Uani 1 1 d . . . . .
C00B C 0.80634(13) 0.45716(12) 0.71014(11) 0.0138(3) Uani 1 1 d . . . . .
C00C C 0.50761(14) 0.73844(12) 0.71541(11) 0.0154(3) Uani 1 1 d . . . . .
H00C H 0.439531 0.799507 0.711986 0.018 Uiso 1 1 calc R . . . .
C00D C 0.87789(13) 0.37738(12) 0.77941(11) 0.0152(3) Uani 1 1 d . . . . .
H00D H 0.869981 0.385536 0.854525 0.018 Uiso 1 1 calc R . . . .
C00E C 0.65138(14) 0.60836(12) 0.82412(11) 0.0146(3) Uani 1 1 d . . . . .
H00E H 0.681402 0.581684 0.891588 0.018 Uiso 1 1 calc R . . . .
C00F C 0.97332(14) 0.27814(12) 0.62116(11) 0.0156(3) Uani 1 1 d . . . . .
H00F H 1.029529 0.216740 0.592391 0.019 Uiso 1 1 calc R . . . .
C00G C 0.50938(14) 0.66782(12) 0.42326(11) 0.0161(3) Uani 1 1 d . . . . .
H00G H 0.550724 0.591605 0.426008 0.019 Uiso 1 1 calc R . . . .
C00H C 0.90649(13) 0.35702(12) 0.54796(11) 0.0138(3) Uani 1 1 d . . . . .
C00I C 0.91955(14) 0.34407(12) 0.42820(11) 0.0146(3) Uani 1 1 d . . . . .
C00J C 0.96126(13) 0.28540(12) 0.73554(11) 0.0147(3) Uani 1 1 d . . . . .
C00K C 0.55316(14) 0.70304(12) 0.81698(11) 0.0151(3) Uani 1 1 d . . . . .
C00L C 0.38283(14) 0.88576(12) 0.42263(12) 0.0191(3) Uani 1 1 d . . . . .
C00M C 0.50219(14) 0.76884(12) 0.91896(11) 0.0168(3) Uani 1 1 d . . . . .
C00N C 0.45558(14) 0.71673(13) 0.32899(12) 0.0177(3) Uani 1 1 d . . . . .
H00N H 0.462680 0.674764 0.267487 0.021 Uiso 1 1 calc R . . . .
C00O C 1.01616(14) 0.26271(12) 0.37833(12) 0.0180(3) Uani 1 1 d . . . . .
H00O H 1.073242 0.214060 0.420874 0.022 Uiso 1 1 calc R . . . .
C00P C 1.03499(14) 0.18862(12) 0.80765(11) 0.0166(3) Uani 1 1 d . . . . .
C00Q C 0.84717(14) 0.40541(12) 0.25925(11) 0.0171(3) Uani 1 1 d . . . . .
C00R C 0.39111(14) 0.82885(13) 0.32742(12) 0.0191(3) Uani 1 1 d . . . . .
H00R H 0.354746 0.864699 0.265122 0.023 Uiso 1 1 calc R . . . .
C00S C 1.02660(15) 0.25477(13) 0.26636(12) 0.0201(3) Uani 1 1 d . . . . .
H00S H 1.090212 0.200725 0.232968 0.024 Uiso 1 1 calc R . . . .
C00T C 0.94140(15) 0.32807(13) 0.20429(12) 0.0197(3) Uani 1 1 d . . . . .
H00T H 0.947056 0.325632 0.128372 0.024 Uiso 1 1 calc R . . . .
C00U C 0.75230(16) 0.48681(13) 0.19783(12) 0.0222(3) Uani 1 1 d . . . . .
H00U H 0.678192 0.525230 0.239060 0.027 Uiso 1 1 calc R . . . .
C00V C 1.01584(15) 0.21290(13) 0.92868(12) 0.0207(3) Uani 1 1 d . . . . .
H00A H 1.056101 0.289320 0.933580 0.031 Uiso 1 1 calc GR . . . .
H00B H 1.063356 0.151049 0.970940 0.031 Uiso 1 1 calc GR . . . .
H00H H 0.916011 0.213587 0.957620 0.031 Uiso 1 1 calc GR . . . .
C00W C 0.30537(16) 1.00203(13) 0.43145(14) 0.0244(3) Uani 1 1 d . . . . .
H00W H 0.302290 1.036765 0.496835 0.029 Uiso 1 1 calc R . . . .
C00X C 1.19567(15) 0.18443(14) 0.76509(12) 0.0231(3) Uani 1 1 d . . . . .
H00I H 1.210211 0.167400 0.689465 0.035 Uiso 1 1 calc GR . . . .
H00J H 1.240228 0.122720 0.809702 0.035 Uiso 1 1 calc GR . . . .
H00K H 1.236997 0.260549 0.769523 0.035 Uiso 1 1 calc GR . . . .
C00Y C 0.43881(16) 0.67914(13) 1.01663(11) 0.0224(3) Uani 1 1 d . . . . .
H00L H 0.361415 0.637554 0.996092 0.034 Uiso 1 1 calc GR . . . .
H00M H 0.404205 0.721327 1.079009 0.034 Uiso 1 1 calc GR . . . .
H00P H 0.511087 0.622320 1.036018 0.034 Uiso 1 1 calc GR . . . .
C00Z C 0.38855(16) 0.86471(13) 0.89684(12) 0.0237(3) Uani 1 1 d . . . . .
H00Q H 0.427961 0.924235 0.838362 0.036 Uiso 1 1 calc GR . . . .
H00V H 0.358197 0.902044 0.962901 0.036 Uiso 1 1 calc GR . . . .
H00X H 0.308282 0.827938 0.875376 0.036 Uiso 1 1 calc GR . . . .
C010 C 0.97096(18) 0.06584(13) 0.80237(14) 0.0273(3) Uani 1 1 d . . . . .
H01A H 0.871215 0.066715 0.831534 0.041 Uiso 1 1 calc GR . . . .
H01B H 1.018853 0.005043 0.845492 0.041 Uiso 1 1 calc GR . . . .
H01C H 0.982713 0.048855 0.726768 0.041 Uiso 1 1 calc GR . . . .
C011 C 0.63023(16) 0.82996(15) 0.95043(14) 0.0280(4) Uani 1 1 d . . . . .
H01D H 0.701694 0.770697 0.965989 0.042 Uiso 1 1 calc GR . . . .
H01E H 0.600098 0.869971 1.014953 0.042 Uiso 1 1 calc GR . . . .
H01F H 0.669232 0.887541 0.890085 0.042 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00U 1.2052(18) . ?
O002 C00W 1.2040(18) . ?
N003 H003 0.8600 . ?
N003 C007 1.3848(16) . ?
N003 C00A 1.3746(16) . ?
N004 C008 1.3476(17) . ?
N004 C00L 1.3345(19) . ?
N005 C00I 1.3489(17) . ?
N005 C00Q 1.3417(17) . ?
C006 C007 1.4057(18) . ?
C006 C008 1.4778(19) . ?
C006 C00C 1.4026(18) . ?
C007 C009 1.4152(19) . ?
C008 C00G 1.4044(19) . ?
C009 C00B 1.4557(17) . ?
C009 C00E 1.3898(18) . ?
C00A C00B 1.4069(18) . ?
C00A C00H 1.4051(17) . ?
C00B C00D 1.3946(18) . ?
C00C H00C 0.9300 . ?
C00C C00K 1.3914(19) . ?
C00D H00D 0.9300 . ?
C00D C00J 1.3930(18) . ?
C00E H00E 0.9300 . ?
C00E C00K 1.3970(18) . ?
C00F H00F 0.9300 . ?
C00F C00H 1.3946(18) . ?
C00F C00J 1.4050(19) . ?
C00G H00G 0.9300 . ?
C00G C00N 1.383(2) . ?
C00H C00I 1.4824(18) . ?
C00I C00O 1.4025(18) . ?
C00J C00P 1.5390(18) . ?
C00K C00M 1.5388(18) . ?
C00L C00R 1.389(2) . ?
C00L C00W 1.4869(19) . ?
C00M C00Y 1.532(2) . ?
C00M C00Z 1.5318(19) . ?
C00M C011 1.530(2) . ?
C00N H00N 0.9300 . ?
C00N C00R 1.3829(19) . ?
C00O H00O 0.9300 . ?
C00O C00S 1.378(2) . ?
C00P C00V 1.5271(19) . ?
C00P C00X 1.5360(19) . ?
C00P C010 1.533(2) . ?
C00Q C00T 1.3869(19) . ?
C00Q C00U 1.4856(19) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00T 1.382(2) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V H00A 0.9600 . ?
C00V H00B 0.9600 . ?
C00V H00H 0.9600 . ?
C00W H00W 0.9300 . ?
C00X H00I 0.9600 . ?
C00X H00J 0.9600 . ?
C00X H00K 0.9600 . ?
C00Y H00L 0.9600 . ?
C00Y H00M 0.9600 . ?
C00Y H00P 0.9600 . ?
C00Z H00Q 0.9600 . ?
C00Z H00V 0.9600 . ?
C00Z H00X 0.9600 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 0.9600 . ?

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
C007 N003 H003 125.3 . . ?
C00A N003 H003 125.3 . . ?
C00A N003 C007 109.42(11) . . ?
C00L N004 C008 118.46(12) . . ?
C00Q N005 C00I 117.95(11) . . ?
C007 C006 C008 124.84(12) . . ?
C00C C006 C007 116.17(12) . . ?
C00C C006 C008 118.99(11) . . ?
N003 C007 C006 130.62(12) . . ?
N003 C007 C009 108.44(11) . . ?
C006 C007 C009 120.94(12) . . ?
N004 C008 C006 116.13(12) . . ?
N004 C008 C00G 120.38(12) . . ?
C00G C008 C006 123.46(12) . . ?
C007 C009 C00B 106.50(11) . . ?
C00E C009 C007 120.45(12) . . ?
C00E C009 C00B 133.02(12) . . ?
N003 C00A C00B 109.30(11) . . ?
N003 C00A C00H 128.74(12) . . ?
C00H C00A C00B 121.89(12) . . ?
C00A C00B C009 106.29(11) . . ?
C00D C00B C009 133.35(12) . . ?
C00D C00B C00A 120.26(11) . . ?
C006 C00C H00C 118.0 . . ?
C00K C00C C006 123.95(12) . . ?
C00K C00C H00C 118.0 . . ?
C00B C00D H00D 120.2 . . ?
C00J C00D C00B 119.67(12) . . ?
C00J C00D H00D 120.2 . . ?
C009 C00E H00E 120.1 . . ?
C009 C00E C00K 119.81(12) . . ?
C00K C00E H00E 120.1 . . ?
C00H C00F H00F 117.9 . . ?
C00H C00F C00J 124.25(12) . . ?
C00J C00F H00F 117.9 . . ?
C008 C00G H00G 119.9 . . ?
C00N C00G C008 120.19(12) . . ?
C00N C00G H00G 119.9 . . ?
C00A C00H C00I 122.06(12) . . ?
C00F C00H C00A 115.55(12) . . ?
C00F C00H C00I 122.34(11) . . ?
N005 C00I C00H 117.24(11) . . ?
N005 C00I C00O 120.87(12) . . ?
C00O C00I C00H 121.89(12) . . ?
C00D C00J C00F 118.34(12) . . ?
C00D C00J C00P 122.82(12) . . ?
C00F C00J C00P 118.79(11) . . ?
C00C C00K C00E 118.55(12) . . ?
C00C C00K C00M 121.45(12) . . ?
C00E C00K C00M 119.96(12) . . ?
N004 C00L C00R 124.45(13) . . ?
N004 C00L C00W 114.59(13) . . ?
C00R C00L C00W 120.93(13) . . ?
C00Y C00M C00K 110.07(11) . . ?
C00Y C00M C00Z 108.22(11) . . ?
C00Z C00M C00K 112.24(11) . . ?
C011 C00M C00K 108.70(11) . . ?
C011 C00M C00Y 109.06(12) . . ?
C011 C00M C00Z 108.50(12) . . ?
C00G C00N H00N 120.4 . . ?
C00R C00N C00G 119.13(13) . . ?
C00R C00N H00N 120.4 . . ?
C00I C00O H00O 120.0 . . ?
C00S C00O C00I 120.08(13) . . ?
C00S C00O H00O 120.0 . . ?
C00V C00P C00J 111.83(11) . . ?
C00V C00P C00X 108.08(11) . . ?
C00V C00P C010 108.36(12) . . ?
C00X C00P C00J 110.19(11) . . ?
C010 C00P C00J 109.38(11) . . ?
C010 C00P C00X 108.93(12) . . ?
N005 C00Q C00T 124.26(13) . . ?
N005 C00Q C00U 115.16(11) . . ?
C00T C00Q C00U 120.58(13) . . ?
C00L C00R H00R 121.3 . . ?
C00N C00R C00L 117.32(13) . . ?
C00N C00R H00R 121.3 . . ?
C00O C00S H00S 120.4 . . ?
C00O C00S C00T 119.21(12) . . ?
C00T C00S H00S 120.4 . . ?
C00Q C00T H00T 121.2 . . ?
C00S C00T C00Q 117.62(13) . . ?
C00S C00T H00T 121.2 . . ?
O001 C00U C00Q 124.57(13) . . ?
O001 C00U H00U 117.7 . . ?
C00Q C00U H00U 117.7 . . ?
C00P C00V H00A 109.5 . . ?
C00P C00V H00B 109.5 . . ?
C00P C00V H00H 109.5 . . ?
H00A C00V H00B 109.5 . . ?
H00A C00V H00H 109.5 . . ?
H00B C00V H00H 109.5 . . ?
O002 C00W C00L 124.04(15) . . ?
O002 C00W H00W 118.0 . . ?
C00L C00W H00W 118.0 . . ?
C00P C00X H00I 109.5 . . ?
C00P C00X H00J 109.5 . . ?
C00P C00X H00K 109.5 . . ?
H00I C00X H00J 109.5 . . ?
H00I C00X H00K 109.5 . . ?
H00J C00X H00K 109.5 . . ?
C00M C00Y H00L 109.5 . . ?
C00M C00Y H00M 109.5 . . ?
C00M C00Y H00P 109.5 . . ?
H00L C00Y H00M 109.5 . . ?
H00L C00Y H00P 109.5 . . ?
H00M C00Y H00P 109.5 . . ?
C00M C00Z H00Q 109.5 . . ?
C00M C00Z H00V 109.5 . . ?
C00M C00Z H00X 109.5 . . ?
H00Q C00Z H00V 109.5 . . ?
H00Q C00Z H00X 109.5 . . ?
H00V C00Z H00X 109.5 . . ?
C00P C010 H01A 109.5 . . ?
C00P C010 H01B 109.5 . . ?
C00P C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00M C011 H01D 109.5 . . ?
C00M C011 H01E 109.5 . . ?
C00M C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -11 11 0.0920 0.4416 -11.1032 10.7788 -0.7481 -0.6620 0.0462
13 1 -2 0.3879 12.7907 1.2924 -2.2501 0.4177 -0.0925 0.9039
1 14 10 0.0808 1.1396 13.9632 9.8973 -0.3846 0.8839 0.2660
2 16 0 0.0862 1.9567 15.5933 0.3020 0.2091 0.9446 0.2529
-4 -15 -1 0.1578 -3.6334 -15.2628 -1.0025 -0.2001 -0.9045 -0.3765
1 -14 6 0.0869 1.3158 -13.8945 6.3710 -0.5068 -0.8606 0.0508
2 14 10 0.0823 1.7143 13.8931 10.0095 -0.3797 0.8725 0.3076
1 -14 -9 0.0873 0.9767 -13.9923 -9.3344 0.3965 -0.9114 -0.1101
2 11 14 0.0877 1.5427 11.0970 13.6996 -0.6307 0.7125 0.3075
1 -2 17 0.0942 1.1429 -2.1145 16.7451 -0.9728 -0.0938 0.2116
0 2 -16 0.0959 0.3617 2.4397 -16.4321 0.9905 0.0955 -0.0991
1 11 -10 0.0954 0.5236 11.2929 -10.3953 0.7486 0.6625 0.0275
1 -15 1 0.0815 1.2853 -15.4938 1.0285 -0.2163 -0.9763 -0.0090
1 16 0 0.0810 0.9811 15.6635 -0.1026 0.2127 0.9604 0.1802
2 -15 -4 0.0850 1.6336 -15.4576 -4.2157 0.0959 -0.9950 -0.0292
2 -11 -13 0.0939 1.5244 -11.0331 -13.0764 0.6605 -0.7463 -0.0824
1 7 16 0.0909 0.6457 7.2539 16.1406 -0.8371 0.4929 0.2372
-2 -11 -14 0.1311 -1.9307 -11.0630 -13.7274 0.6245 -0.7054 -0.3352
1 -7 -16 0.0940 1.2046 -7.0783 -15.7759 0.8573 -0.5048 -0.1006
1 3 17 0.0939 0.6102 2.6632 17.2070 -0.9543 0.2114 0.2114
1 -2 -17 0.0956 1.1430 -2.3836 -16.8334 0.9731 -0.2156 -0.0809
-13 -3 -5 0.3035 -13.0906 -2.6032 -5.3014 -0.0012 -0.0087 -1.0000
2 14 -5 0.0881 1.5678 14.2534 -5.1266 0.5001 0.8494 0.1687

_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_mjp_1_test
_database_code_depnum_ccdc_archive 'CCDC 1886974'
loop_
_audit_author_name
_audit_author_address
'Milosz Pawlicki'
;Department of Chemistry University of Wroclaw
Poland
;
_audit_update_record             
;
2019-03-20 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;
_audit_creation_date             2019-03-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H62 N6'
_chemical_formula_sum            'C64 H62 N6'
_chemical_formula_weight         915.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.165(5)
_cell_length_b                   10.5770(13)
_cell_length_c                   12.7648(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.330(9)
_cell_angle_gamma                90
_cell_volume                     5121.3(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1135
_cell_measurement_temperature    100
_cell_measurement_theta_max      78.0463
_cell_measurement_theta_min      2.3296
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.2675
_exptl_crystal_size_mid          0.2377
_exptl_crystal_size_min          0.0735
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_unetI/netI     0.1045
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12187
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        60.000
_diffrn_reflns_theta_max         64.989
_diffrn_reflns_theta_min         2.330
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.1956
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -70.00   31.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.6143   37.0000 -120.0000 101

#__ type_ start__ end____ width___ exp.time_
  2 omega -100.00  -62.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.6143  134.0000  -18.0000 38

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00   70.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6143  -51.0000  -35.0000 101

#__ type_ start__ end____ width___ exp.time_
  4 omega   60.00  126.00   1.0000  300.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -134.0000   18.0000 66

#__ type_ start__ end____ width___ exp.time_
  5 omega  113.00  147.00   1.0000  300.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
  6 omega  105.00  171.00   1.0000  300.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000    0.0000 66

#__ type_ start__ end____ width___ exp.time_
  7 omega   43.00   77.00   1.0000  300.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   90.0000 34

#__ type_ start__ end____ width___ exp.time_
  8 omega   85.00  178.00   1.0000  300.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
  9 omega   80.00  163.00   1.0000  300.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  111.0000    0.0000 83

#__ type_ start__ end____ width___ exp.time_
 10 omega   35.00  108.00   1.0000  300.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -180.0000 73

#__ type_ start__ end____ width___ exp.time_
 11 omega   95.00  126.00   1.0000  300.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -134.0000  -86.0000 31

#__ type_ start__ end____ width___ exp.time_
 12 omega   76.00  150.00   1.0000  300.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  179.0000  120.0000 74

#__ type_ start__ end____ width___ exp.time_
 13 omega   96.00  130.00   1.0000  300.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -92.0000   87.0000 34

#__ type_ start__ end____ width___ exp.time_
 14 omega  102.00  128.00   1.0000  300.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  133.0000  -93.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega  138.00  167.00   1.0000  300.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  133.0000  -93.0000 29

#__ type_ start__ end____ width___ exp.time_
 16 omega   41.00   67.00   1.0000  300.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -92.0000   87.0000 26
;
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0197196000
_diffrn_orient_matrix_UB_12      -0.0879240000
_diffrn_orient_matrix_UB_13      -0.0696598000
_diffrn_orient_matrix_UB_21      -0.0150263000
_diffrn_orient_matrix_UB_22      -0.1162508000
_diffrn_orient_matrix_UB_23      0.0526855000
_diffrn_orient_matrix_UB_31      -0.0321502000
_diffrn_orient_matrix_UB_32      0.0002300000
_diffrn_orient_matrix_UB_33      -0.0843067000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2603
_reflns_number_total             4348
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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         0.425
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0892
_refine_ls_restrained_S_all      1.003
_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)+(0.1384P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2327
_refine_ls_wR_factor_ref         0.2674
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=
 Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=1-FVAR(1)
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=
 Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 N20(H20), C111(H111), C15(H15), C2(H2), C131(H131), C81(H81), C6(H6),
 C100(H100), C1(H1), C16(H16), C4(H4), C17(H17), C5(H5)
3.b Idealised Me refined as rotating group:
 C73(H73A,H73B,H73C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C87(H87A,H87B,
 H87C), C88(H88A,H88B,H88C), C84(H84A,H84B,H84C), C89(H89A,H89B,H89C), C86(H86A,
 H86B,H86C), C85(H85A,H85B,H85C)
;
_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
N20 N 0.40737(8) 0.3045(3) 0.5742(2) 0.0370(7) Uani 1 1 d . . . . .
H20 H 0.427907 0.306954 0.612988 0.044 Uiso 1 1 calc R . . . .
N19 N 0.47035(8) 0.1708(3) 0.5619(2) 0.0397(8) Uani 1 1 d . . . . .
N21 N 0.43254(8) 0.4481(3) 0.7528(3) 0.0386(8) Uani 1 1 d . . . . .
C14 C 0.39991(10) 0.4370(4) 0.7811(3) 0.0371(9) Uani 1 1 d . . . . .
C111 C 0.31544(9) 0.3764(4) 0.5307(3) 0.0372(9) Uani 1 1 d . . . . .
H111 H 0.296928 0.360872 0.476181 0.045 Uiso 1 1 calc R . . . .
C11 C 0.34926(9) 0.3347(4) 0.5201(3) 0.0347(8) Uani 1 1 d . . . . .
C3 C 0.50452(10) 0.1535(4) 0.6015(3) 0.0422(9) Uani 1 1 d . . . . .
C9 C 0.40091(9) 0.2469(4) 0.4774(3) 0.0362(8) Uani 1 1 d . . . . .
C12 C 0.37668(9) 0.3574(4) 0.6007(3) 0.0357(8) Uani 1 1 d . . . . .
C10 C 0.36497(9) 0.2622(4) 0.4396(3) 0.0360(8) Uani 1 1 d . . . . .
C7 C 0.46234(10) 0.1752(4) 0.4570(3) 0.0391(9) Uani 1 1 d . . . . .
C8 C 0.42434(10) 0.1869(4) 0.4179(3) 0.0394(9) Uani 1 1 d . . . . .
C132 C 0.30852(10) 0.4413(4) 0.6216(3) 0.0389(9) Uani 1 1 d . . . . .
C15 C 0.39271(10) 0.4322(4) 0.8848(3) 0.0401(9) Uani 1 1 d . . . . .
H15 H 0.369175 0.424969 0.901750 0.048 Uiso 1 1 calc R . . . .
C18 C 0.45969(10) 0.4564(4) 0.8301(3) 0.0415(9) Uani 1 1 d . . . . .
C2 C 0.51258(11) 0.1479(4) 0.7167(3) 0.0431(9) Uani 1 1 d . . . . .
H2 H 0.536584 0.144099 0.745613 0.052 Uiso 1 1 calc R . . . .
C82 C 0.37403(10) 0.1435(4) 0.2836(3) 0.0412(9) Uani 1 1 d . . . . .
C13 C 0.37095(9) 0.4217(4) 0.6932(3) 0.0360(8) Uani 1 1 d . . . . .
C131 C 0.33644(10) 0.4619(4) 0.7001(3) 0.0385(9) Uani 1 1 d . . . . .
H131 H 0.331658 0.505752 0.761901 0.046 Uiso 1 1 calc R . . . .
C81 C 0.41034(10) 0.1352(4) 0.3224(3) 0.0424(9) Uani 1 1 d . . . . .
H81 H 0.425771 0.092098 0.280987 0.051 Uiso 1 1 calc R . . . .
C6 C 0.48787(11) 0.1711(5) 0.3884(3) 0.0479(11) Uani 1 1 d . . . . .
H6 H 0.481537 0.178983 0.314642 0.058 Uiso 1 1 calc R . . . .
C100 C 0.35228(10) 0.2087(4) 0.3434(3) 0.0397(9) Uani 1 1 d . . . . .
H100 H 0.328013 0.217353 0.318475 0.048 Uiso 1 1 calc R . . . .
C1 C 0.49590(10) 0.4643(4) 0.8003(3) 0.0438(10) Uani 1 1 d . . . . .
H1 H 0.514732 0.469747 0.855407 0.053 Uiso 1 1 calc R . . . .
C16 C 0.42069(11) 0.4382(4) 0.9629(3) 0.0464(10) Uani 1 1 d . . . . .
H16 H 0.416752 0.433741 1.035041 0.056 Uiso 1 1 calc R . . . .
C4 C 0.53112(11) 0.1448(5) 0.5356(3) 0.0492(11) Uani 1 1 d . . . . .
H4 H 0.554867 0.131526 0.564288 0.059 Uiso 1 1 calc R . . . .
C17 C 0.45405(11) 0.4506(5) 0.9355(3) 0.0480(11) Uani 1 1 d . . . . .
H17 H 0.473484 0.455187 0.988729 0.058 Uiso 1 1 calc R . . . .
C5 C 0.52267(11) 0.1556(5) 0.4283(3) 0.0537(12) Uani 1 1 d . . . . .
H5 H 0.540588 0.152342 0.382261 0.064 Uiso 1 1 calc R . . . .
C70 C 0.27109(10) 0.4877(5) 0.6332(4) 0.0512(11) Uani 1 1 d . . . . .
C83 C 0.36047(12) 0.0780(6) 0.1807(4) 0.0600(14) Uani 1 1 d . . . . .
C73 C 0.24407(14) 0.3882(7) 0.6057(7) 0.108(3) Uani 1 1 d . . . . .
H73A H 0.245244 0.360446 0.532888 0.162 Uiso 1 1 calc GR . . . .
H73B H 0.220589 0.422592 0.612499 0.162 Uiso 1 1 calc GR . . . .
H73C H 0.248598 0.316112 0.653447 0.162 Uiso 1 1 calc GR . . . .
C71 C 0.26747(13) 0.5464(9) 0.7376(5) 0.099(3) Uani 1 1 d . . . . .
H71A H 0.271947 0.482544 0.793105 0.149 Uiso 1 1 calc GR . . . .
H71B H 0.243542 0.579858 0.738013 0.149 Uiso 1 1 calc GR . . . .
H71C H 0.284551 0.615383 0.750363 0.149 Uiso 1 1 calc GR . . . .
C72 C 0.26160(17) 0.5948(8) 0.5513(6) 0.099(2) Uani 1 1 d . . . . .
H72A H 0.278672 0.663870 0.563678 0.148 Uiso 1 1 calc GR . . . .
H72B H 0.237885 0.626583 0.558789 0.148 Uiso 1 1 calc GR . . . .
H72C H 0.262279 0.561352 0.479987 0.148 Uiso 1 1 calc GR . . . .
C87 C 0.3861(2) 0.0564(11) 0.1046(6) 0.062(3) Uani 0.647(10) 1 d . . P A 2
H87A H 0.394362 0.137941 0.080354 0.092 Uiso 0.647(10) 1 calc GR . P A 2
H87B H 0.374789 0.008797 0.044174 0.092 Uiso 0.647(10) 1 calc GR . P A 2
H87C H 0.406144 0.008186 0.138391 0.092 Uiso 0.647(10) 1 calc GR . P A 2
C88 C 0.3273(3) 0.1344(16) 0.1279(8) 0.104(6) Uani 0.647(10) 1 d . . P A 2
H88A H 0.309255 0.134722 0.176979 0.156 Uiso 0.647(10) 1 calc GR . P A 2
H88B H 0.318950 0.084129 0.065587 0.156 Uiso 0.647(10) 1 calc GR . P A 2
H88C H 0.331828 0.221261 0.106467 0.156 Uiso 0.647(10) 1 calc GR . P A 2
C84 C 0.3491(3) -0.0677(10) 0.2178(9) 0.091(4) Uani 0.647(10) 1 d . . P A 2
H84A H 0.369367 -0.107891 0.258536 0.136 Uiso 0.647(10) 1 calc GR . P A 2
H84B H 0.341738 -0.118643 0.155101 0.136 Uiso 0.647(10) 1 calc GR . P A 2
H84C H 0.329577 -0.061431 0.261386 0.136 Uiso 0.647(10) 1 calc GR . P A 2
C89 C 0.3657(5) 0.1942(17) 0.0921(10) 0.070(5) Uani 0.353(10) 1 d . . P A 1
H89A H 0.347452 0.258732 0.096200 0.105 Uiso 0.353(10) 1 calc GR . P A 1
H89B H 0.363562 0.158233 0.020940 0.105 Uiso 0.353(10) 1 calc GR . P A 1
H89C H 0.389007 0.232696 0.108027 0.105 Uiso 0.353(10) 1 calc GR . P A 1
C86 C 0.3832(4) -0.0231(18) 0.1502(15) 0.067(5) Uani 0.353(10) 1 d . . P A 1
H86A H 0.404195 0.013450 0.124420 0.101 Uiso 0.353(10) 1 calc GR . P A 1
H86B H 0.370333 -0.073815 0.094179 0.101 Uiso 0.353(10) 1 calc GR . P A 1
H86C H 0.390214 -0.077069 0.211278 0.101 Uiso 0.353(10) 1 calc GR . P A 1
C85 C 0.3241(5) 0.050(2) 0.1740(13) 0.066(5) Uani 0.353(10) 1 d . . P A 1
H85A H 0.318615 0.012779 0.240505 0.098 Uiso 0.353(10) 1 calc GR . P A 1
H85B H 0.317959 -0.009892 0.116348 0.098 Uiso 0.353(10) 1 calc GR . P A 1
H85C H 0.310491 0.128078 0.160317 0.098 Uiso 0.353(10) 1 calc GR . P A 1


_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
N20 C9 1.375(5) . ?
N20 C12 1.374(5) . ?
N19 C3 1.358(5) . ?
N19 C7 1.342(5) . ?
N21 C14 1.340(5) . ?
N21 C18 1.353(5) . ?
C14 C15 1.381(6) . ?
C14 C13 1.495(5) . ?
C111 C11 1.384(5) . ?
C111 C132 1.398(6) . ?
C11 C12 1.405(5) . ?
C11 C10 1.463(5) . ?
C3 C2 1.470(6) . ?
C3 C4 1.391(6) . ?
C9 C10 1.412(5) . ?
C9 C8 1.389(6) . ?
C12 C13 1.400(5) . ?
C10 C100 1.390(5) . ?
C7 C8 1.486(5) . ?
C7 C6 1.380(6) . ?
C8 C81 1.388(6) . ?
C132 C131 1.397(5) . ?
C132 C70 1.533(5) . ?
C15 C16 1.380(6) . ?
C18 C1 1.476(6) . ?
C18 C17 1.387(6) . ?
C2 C2 1.351(9) 2_656 ?
C82 C81 1.422(5) . ?
C82 C100 1.374(6) . ?
C82 C83 1.524(6) . ?
C13 C131 1.396(5) . ?
C6 C5 1.378(6) . ?
C1 C1 1.356(9) 2_656 ?
C16 C17 1.363(6) . ?
C4 C5 1.377(6) . ?
C70 C73 1.488(7) . ?
C70 C71 1.490(7) . ?
C70 C72 1.557(9) . ?
C83 C87 1.470(10) . ?
C83 C88 1.492(10) . ?
C83 C84 1.683(12) . ?
C83 C89 1.697(17) . ?
C83 C86 1.456(17) . ?
C83 C85 1.412(17) . ?

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
C12 N20 C9 109.2(3) . . ?
C7 N19 C3 118.6(4) . . ?
C14 N21 C18 118.0(3) . . ?
N21 C14 C15 123.4(3) . . ?
N21 C14 C13 116.1(3) . . ?
C15 C14 C13 120.4(4) . . ?
C11 C111 C132 120.1(3) . . ?
C111 C11 C12 120.1(4) . . ?
C111 C11 C10 134.0(3) . . ?
C12 C11 C10 105.9(3) . . ?
N19 C3 C2 117.6(4) . . ?
N19 C3 C4 121.3(4) . . ?
C4 C3 C2 121.1(4) . . ?
N20 C9 C10 109.2(3) . . ?
N20 C9 C8 129.1(3) . . ?
C8 C9 C10 121.7(3) . . ?
N20 C12 C11 109.7(3) . . ?
N20 C12 C13 128.5(3) . . ?
C13 C12 C11 121.8(4) . . ?
C9 C10 C11 106.1(3) . . ?
C100 C10 C11 134.8(3) . . ?
C100 C10 C9 119.1(4) . . ?
N19 C7 C8 116.4(4) . . ?
N19 C7 C6 122.2(3) . . ?
C6 C7 C8 121.4(4) . . ?
C9 C8 C7 121.2(3) . . ?
C81 C8 C9 116.9(3) . . ?
C81 C8 C7 121.9(4) . . ?
C111 C132 C70 120.1(3) . . ?
C131 C132 C111 118.2(4) . . ?
C131 C132 C70 121.7(4) . . ?
C16 C15 C14 118.1(4) . . ?
N21 C18 C1 118.6(4) . . ?
N21 C18 C17 121.1(4) . . ?
C17 C18 C1 120.1(4) . . ?
C2 C2 C3 123.0(5) 2_656 . ?
C81 C82 C83 119.8(4) . . ?
C100 C82 C81 117.6(4) . . ?
C100 C82 C83 122.6(3) . . ?
C12 C13 C14 121.0(3) . . ?
C131 C13 C14 123.0(3) . . ?
C131 C13 C12 116.0(3) . . ?
C13 C131 C132 123.9(4) . . ?
C8 C81 C82 123.2(4) . . ?
C5 C6 C7 119.3(4) . . ?
C82 C100 C10 121.5(3) . . ?
C1 C1 C18 124.4(4) 2_656 . ?
C17 C16 C15 119.3(4) . . ?
C5 C4 C3 119.3(4) . . ?
C16 C17 C18 120.1(4) . . ?
C4 C5 C6 119.2(4) . . ?
C132 C70 C72 108.5(4) . . ?
C73 C70 C132 112.3(4) . . ?
C73 C70 C71 112.1(5) . . ?
C73 C70 C72 104.6(5) . . ?
C71 C70 C132 113.5(4) . . ?
C71 C70 C72 105.0(6) . . ?
C82 C83 C84 104.4(5) . . ?
C82 C83 C89 101.0(6) . . ?
C87 C83 C82 116.9(5) . . ?
C87 C83 C88 110.9(7) . . ?
C87 C83 C84 104.8(7) . . ?
C88 C83 C82 113.5(5) . . ?
C88 C83 C84 105.1(9) . . ?
C86 C83 C82 114.2(7) . . ?
C86 C83 C89 103.7(12) . . ?
C85 C83 C82 112.7(8) . . ?
C85 C83 C89 107.3(10) . . ?
C85 C83 C86 116.1(12) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.192 0.231 0.136 25.9 1.0 ?
2 0.192 0.769 0.636 25.9 1.0 ?
3 0.308 0.269 0.864 25.9 1.0 ?
4 0.308 0.731 0.364 25.9 1.0 ?
5 0.692 0.269 0.636 25.9 1.0 ?
6 0.692 0.731 0.136 25.9 1.0 ?
7 0.808 0.231 0.364 25.9 1.0 ?
8 0.808 0.769 0.864 25.9 1.0 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-18 -4 -3 0.0548 -18.0294 -3.6531 -2.8947 0.1673 0.5431 0.8228
13 6 0 0.0846 13.0635 5.7953 0.2460 -0.2691 -0.8570 -0.4394
18 0 5 0.0531 17.8128 -0.0829 5.0677 0.0055 0.0090 -0.9999
-23 -2 -1 0.0369 -22.8049 -2.2061 -0.9873 -0.1870 0.5471 0.8159
23 2 1 0.0456 22.7197 2.0520 1.3346 0.1746 -0.5096 -0.8425
-24 -1 1 0.0411 -24.2807 -1.3626 1.0333 -0.4310 0.5777 0.6932
24 2 -2 0.0369 23.8849 1.5313 -2.0724 0.4807 -0.6461 -0.5928
-25 0 0 0.0296 -24.6243 0.1568 -0.0026 -0.4992 0.3516 0.7919
25 0 -2 0.0366 24.6396 -0.1791 -1.7729 0.6251 -0.4428 -0.6427
24 0 -3 0.0419 24.2524 -0.1868 -2.5795 0.6744 -0.4786 -0.5623
-24 1 0 0.0355 -23.9666 1.4200 -0.3445 -0.5735 0.1769 0.7999
24 -2 -2 0.0521 23.7170 -1.8492 -1.7858 0.7547 -0.2355 -0.6124
-24 0 -1 0.0319 -23.8701 0.0642 -1.3312 -0.3836 0.2811 0.8797
-20 3 -3 0.0483 -20.3752 2.5651 -2.7857 -0.4333 -0.1388 0.8905
20 -3 3 0.0639 20.3816 -2.6817 2.6547 0.4528 0.1454 -0.8797

_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_mjp960
_database_code_depnum_ccdc_archive 'CCDC 1886972'
loop_
_audit_author_name
_audit_author_address
'Milosz Pawlicki'
;Department of Chemistry University of Wroclaw
Poland
;
_audit_update_record             
;
2019-03-20 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;
_audit_creation_date             2019-03-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C H Cl3), C64 H62 N6'
_chemical_formula_sum            'C64.50 H62.78 Cl1.50 N6'
_chemical_formula_weight         975.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.4459(9)
_cell_length_b                   22.2811(11)
_cell_length_c                   23.3879(9)
_cell_angle_alpha                78.605(4)
_cell_angle_beta                 88.459(4)
_cell_angle_gamma                72.655(5)
_cell_volume                     6552.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5008
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.6490
_cell_measurement_theta_min      3.0550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.84571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.988
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2069
_exptl_crystal_size_max          0.706
_exptl_crystal_size_mid          0.295
_exptl_crystal_size_min          0.194
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.2017
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48897
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.863
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7926
_reflns_number_total             25611
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.351
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1380
_refine_ls_number_reflns         25611
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2309
_refine_ls_R_factor_gt           0.0992
_refine_ls_restrained_S_all      0.868
_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)+(0.1010P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2262
_refine_ls_wR_factor_ref         0.2788
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C62-C65 \\sim C65-C63
 with sigma of 0.02
3. Others
 Sof(C03M)=Sof(H03M)=Sof(C03O)=Sof(H03O)=Sof(C03P)=Sof(H03P)=1-FVAR(1)
 Sof(H03B)=Sof(C3AA)=Sof(H3AA)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C2AA)=Sof(H2AA)=
 FVAR(1)
 Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=1-FVAR(2)
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C00N(H00N), C00O(H00O), C01A(H01A), C01C(H01C), C01Y(H01Y), C02F(H02F),
 C02Q(H02Q), C032(H032), C03B(H03B), C03S(H03S)
4.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
4.c Aromatic/amide H refined with riding coordinates:
 N006(H006), N008(H008), N009(H009), N00B(H00B), C012(H012), C014(H014),
 C01B(H01B), C01D(H01D), C01F(H01F), C01K(H01K), C01L(H01L), C01R(H01R),
 C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C020(H020), C022(H022),
 C023(H023), C025(H025), C02A(H02A), C02B(H02B), C02C(H02C), C02E(H02E),
 C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02L(H02L), C02P(H02P),
 C02S(H02S), C02T(H02T), C02W(H02W), C02X(H02X), C02Y(H02Y), C031(H031),
 C035(H035), C037(H037), C03A(H03A), C03H(H03H), C03M(H03M), C03O(H03O),
 C03P(H03P), C03Q(H03Q), C3AA(H3AA), C2AA(H2AA)
4.d Idealised Me refined as rotating group:
 C71(H71A,H71B,H71C), C70(H70A,H70B,H70C), C60(H60A,H60B,H60C), C58(H58A,H58B,
 H58C), C57(H57A,H57B,H57C), C56(H56A,H56B,H56C), C69(H69A,H69B,H69C), C59(H59A,
 H59B,H59C), C63(H63A,H63B,H63C), C66(H66A,H66B,H66C), C61(H61A,H61B,H61C),
 C62(H62A,H62B,H62C), C67(H67A,H67B,H67C), C55(H55A,H55B,H55C), C53(H53A,H53B,
 H53C), C52(H52A,H52B,H52C), C68(H68A,H68B,H68C), C51(H51A,H51B,H51C), C54(H54A,
 H54B,H54C), C77(H77A,H77B,H77C), C50(H50A,H50B,H50C), C76(H76A,H76B,H76C),
 C78(H78A,H78B,H78C), C65(H65A,H65B,H65C), C72(H72A,H72B,H72C), C73(H73A,H73B,
 H73C), C74(H74A,H74B,H74C)
;
_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
Cl01 Cl -0.04888(18) 0.60296(10) 0.63597(9) 0.1619(9) Uani 1 1 d . . . . .
Cl02 Cl 0.03524(17) 0.68860(11) 0.55738(9) 0.1583(8) Uani 1 1 d . . . . .
Cl03 Cl -0.02333(19) 0.71272(10) 0.67127(9) 0.1617(9) Uani 1 1 d . . . . .
N004 N 0.8275(2) 0.38830(16) 0.10779(14) 0.0440(8) Uani 1 1 d . . . . .
N005 N 0.8599(3) 0.61224(16) 0.09777(14) 0.0474(9) Uani 1 1 d . . . . .
N006 N 0.7376(2) 0.66616(16) 0.17997(13) 0.0452(8) Uani 1 1 d . . . . .
H006 H 0.768819 0.626725 0.175381 0.054 Uiso 1 1 calc R . . . .
N007 N 0.7519(3) 0.54625(17) 0.24365(13) 0.0486(9) Uani 1 1 d . . . . .
N008 N 0.1026(3) 0.74112(15) 0.41318(13) 0.0471(9) Uani 1 1 d . . . . .
H008 H 0.126627 0.699560 0.414386 0.057 Uiso 1 1 calc R . . . .
N009 N 1.0142(3) 0.29677(15) 0.13950(13) 0.0455(8) Uani 1 1 d . . . . .
H009 H 0.989010 0.337478 0.141717 0.055 Uiso 1 1 calc R . . . .
N00A N 1.0776(3) 0.37802(17) 0.19192(14) 0.0515(9) Uani 1 1 d . . . . .
N00B N 0.3741(3) 0.37014(15) 0.38296(13) 0.0457(9) Uani 1 1 d . . . . .
H00B H 0.347189 0.409784 0.388087 0.055 Uiso 1 1 calc R . . . .
N00C N 0.0623(3) 0.65948(16) 0.35099(14) 0.0526(9) Uani 1 1 d . . . . .
N00D N 0.3928(3) 0.48521(17) 0.32869(17) 0.0579(10) Uani 1 1 d . . . . .
N00E N 0.2296(3) 0.42796(19) 0.45556(15) 0.0611(10) Uani 1 1 d . . . . .
N00F N 0.2755(3) 0.64659(18) 0.46368(15) 0.0604(10) Uani 1 1 d . . . . .
C00G C 0.4457(3) 0.35094(19) 0.34243(16) 0.0428(10) Uani 1 1 d . . . . .
C00H C 0.3510(3) 0.3170(2) 0.41440(16) 0.0452(10) Uani 1 1 d . . . . .
C00I C 0.1422(3) 0.7751(2) 0.44585(17) 0.0454(10) Uani 1 1 d . . . . .
C00J C 0.9636(3) 0.2638(2) 0.11260(17) 0.0487(11) Uani 1 1 d . . . . .
C00K C 0.0205(3) 0.78241(19) 0.37904(17) 0.0449(10) Uani 1 1 d . . . . .
C00L C 0.4076(3) 0.26253(19) 0.39397(17) 0.0446(10) Uani 1 1 d . . . . .
C00M C 0.6782(3) 0.6829(2) 0.22587(17) 0.0472(11) Uani 1 1 d . . . . .
C00N C 0.8095(3) 0.48844(19) 0.13860(16) 0.0454(10) Uani 1 1 d . . . . .
H00N H 0.757280 0.531352 0.137648 0.054 Uiso 1 1 calc R . . . .
C00O C 0.9170(3) 0.49664(19) 0.11830(17) 0.0460(10) Uani 1 1 d . . . . .
H00O H 0.955956 0.460335 0.099409 0.055 Uiso 1 1 calc R . . . .
C00P C 0.4712(3) 0.2835(2) 0.34827(16) 0.0471(11) Uani 1 1 d . . . . .
C00Q C 0.7406(3) 0.7208(2) 0.14249(18) 0.0484(11) Uani 1 1 d . . . . .
C00R C 0.0028(3) 0.84431(19) 0.38965(17) 0.0459(10) Uani 1 1 d . . . . .
C00S C 0.7938(3) 0.3497(2) 0.08057(17) 0.0498(11) Uani 1 1 d . . . . .
C00T C -0.0239(3) 0.70369(19) 0.32741(17) 0.0478(11) Uani 1 1 d . . . . .
C00U C -0.0433(3) 0.76911(19) 0.33871(16) 0.0462(10) Uani 1 1 d . . . . .
C00V C 0.8658(3) 0.2830(2) 0.08520(17) 0.0487(11) Uani 1 1 d . . . . .
C00W C 0.0823(3) 0.8388(2) 0.43319(16) 0.0483(11) Uani 1 1 d . . . . .
C00X C 0.7653(3) 0.4484(2) 0.10755(17) 0.0486(11) Uani 1 1 d . . . . .
C00Y C 0.7957(3) 0.4820(2) 0.25194(18) 0.0522(11) Uani 1 1 d . . . . .
C00Z C 0.2287(3) 0.7520(2) 0.48539(17) 0.0495(11) Uani 1 1 d . . . . .
C010 C 0.7000(4) 0.5732(2) 0.28777(19) 0.0591(12) Uani 1 1 d . . . . .
C011 C 0.4921(3) 0.3875(2) 0.30077(19) 0.0531(11) Uani 1 1 d . . . . .
C012 C 0.5444(3) 0.2521(2) 0.31210(17) 0.0517(11) Uani 1 1 d . . . . .
H012 H 0.560998 0.206924 0.315962 0.062 Uiso 1 1 calc R . . . .
C013 C 0.0852(3) 0.5990(2) 0.34243(18) 0.0515(11) Uani 1 1 d . . . . .
C014 C -0.0962(3) 0.6891(2) 0.29459(18) 0.0548(12) Uani 1 1 d . . . . .
H014 H -0.158786 0.720667 0.278623 0.066 Uiso 1 1 calc R . . . .
C015 C 0.9232(3) 0.5586(2) 0.08270(18) 0.0513(11) Uani 1 1 d . . . . .
C016 C 1.0609(3) 0.4376(2) 0.20175(18) 0.0511(11) Uani 1 1 d . . . . .
C017 C 0.6404(3) 0.7507(2) 0.2178(2) 0.0551(12) Uani 1 1 d . . . . .
C018 C 0.8627(3) 0.6701(2) 0.06960(17) 0.0499(11) Uani 1 1 d . . . . .
C019 C 0.7941(3) 0.7264(2) 0.08939(18) 0.0498(11) Uani 1 1 d . . . . .
C01A C 0.8563(3) 0.4589(2) 0.20130(17) 0.0498(11) Uani 1 1 d . . . . .
H01A H 0.876554 0.411012 0.207900 0.060 Uiso 1 1 calc R . . . .
C01B C -0.1214(3) 0.8218(2) 0.30910(18) 0.0562(12) Uani 1 1 d . . . . .
H01B H -0.166107 0.814637 0.282143 0.067 Uiso 1 1 calc R . . . .
C01C C 0.9542(3) 0.4824(2) 0.18480(17) 0.0537(11) Uani 1 1 d . . . . .
H01C H 0.945842 0.523677 0.197909 0.064 Uiso 1 1 calc R . . . .
C01D C 0.0184(4) 0.5803(2) 0.30902(18) 0.0596(13) Uani 1 1 d . . . . .
H01D H 0.035145 0.537780 0.302338 0.071 Uiso 1 1 calc R . . . .
C01E C 0.6808(3) 0.7744(2) 0.1632(2) 0.0554(12) Uani 1 1 d . . . . .
C01F C -0.0719(4) 0.6262(2) 0.28657(18) 0.0609(13) Uani 1 1 d . . . . .
H01F H -0.119441 0.614692 0.264769 0.073 Uiso 1 1 calc R . . . .
C01G C 0.6548(3) 0.6430(2) 0.27686(18) 0.0537(12) Uani 1 1 d . . . . .
C01H C -0.1378(3) 0.8854(2) 0.31694(18) 0.0518(11) Uani 1 1 d . . . . .
C01I C 1.1866(4) 0.2704(2) 0.1926(2) 0.0595(12) Uani 1 1 d . . . . .
C01J C 1.0306(3) 0.2000(2) 0.11710(18) 0.0532(11) Uani 1 1 d . . . . .
C01K C 0.3929(3) 0.2030(2) 0.41831(18) 0.0552(12) Uani 1 1 d . . . . .
H01K H 0.432585 0.165700 0.404899 0.066 Uiso 1 1 calc R . . . .
C01L C 1.1373(4) 0.4561(2) 0.2241(2) 0.0661(13) Uani 1 1 d . . . . .
H01L H 1.124036 0.498763 0.229983 0.079 Uiso 1 1 calc R . . . .
C01N C 0.5922(3) 0.2860(2) 0.27119(19) 0.0566(12) Uani 1 1 d . . . . .
C01O C 0.1890(4) 0.8626(2) 0.5017(2) 0.0662(14) Uani 1 1 d . . . . .
C01P C 1.1236(4) 0.1973(2) 0.14841(19) 0.0603(12) Uani 1 1 d . . . . .
C01Q C 0.4637(4) 0.4587(2) 0.2921(2) 0.0573(12) Uani 1 1 d . . . . .
C01R C 0.2498(3) 0.7982(2) 0.51178(17) 0.0526(11) Uani 1 1 d . . . . .
H01R H 0.308544 0.785203 0.537960 0.063 Uiso 1 1 calc R . . . .
C01S C 1.1086(3) 0.2572(2) 0.16213(19) 0.0509(11) Uani 1 1 d . . . . .
C01T C 0.8367(4) 0.2370(2) 0.06378(17) 0.0568(12) Uani 1 1 d . . . . .
H01T H 0.770398 0.249506 0.044301 0.068 Uiso 1 1 calc R . . . .
C01U C -0.0738(3) 0.8945(2) 0.35856(18) 0.0562(12) Uani 1 1 d . . . . .
H01U H -0.083823 0.936498 0.365418 0.067 Uiso 1 1 calc R . . . .
C01V C 0.5649(3) 0.3526(2) 0.26562(19) 0.0596(12) Uani 1 1 d . . . . .
H01V H 0.597345 0.375838 0.236426 0.071 Uiso 1 1 calc R . . . .
C01W C 0.7782(4) 0.7894(2) 0.05906(19) 0.0608(12) Uani 1 1 d . . . . .
H01W H 0.811966 0.795052 0.023058 0.073 Uiso 1 1 calc R . . . .
C01X C 0.2811(4) 0.3140(2) 0.46128(18) 0.0598(12) Uani 1 1 d . . . . .
C01Y C 0.1833(3) 0.5525(2) 0.37039(19) 0.0586(12) Uani 1 1 d . . . . .
H01Y H 0.198758 0.511093 0.356546 0.070 Uiso 1 1 calc R . . . .
C01Z C 0.3606(4) 0.5498(2) 0.3246(2) 0.0699(16) Uani 1 1 d . . . . .
C020 C 0.9958(4) 0.1553(2) 0.09600(19) 0.0607(12) Uani 1 1 d . . . . .
H020 H 1.039422 0.112293 0.100321 0.073 Uiso 1 1 calc R . . . .
C021 C 1.1730(4) 0.3347(2) 0.2056(2) 0.0603(12) Uani 1 1 d . . . . .
C022 C 0.1075(4) 0.8827(2) 0.46114(18) 0.0610(13) Uani 1 1 d . . . . .
H022 H 0.068079 0.926696 0.452040 0.073 Uiso 1 1 calc R . . . .
C023 C 0.5902(3) 0.6756(3) 0.3164(2) 0.0660(14) Uani 1 1 d . . . . .
H023 H 0.573164 0.650606 0.350929 0.079 Uiso 1 1 calc R . . . .
C024 C 0.2273(4) 0.3706(2) 0.48566(18) 0.0635(14) Uani 1 1 d . . . . .
C025 C 0.5763(3) 0.7789(3) 0.2585(2) 0.0681(14) Uani 1 1 d . . . . .
H025 H 0.550193 0.824360 0.252028 0.082 Uiso 1 1 calc R . . . .
C026 C 0.3222(4) 0.1976(3) 0.4611(2) 0.0712(14) Uani 1 1 d . . . . .
C027 C 0.7171(4) 0.8447(2) 0.0770(2) 0.0646(13) Uani 1 1 d . . . . .
C028 C 0.8989(4) 0.1728(2) 0.06895(18) 0.0606(13) Uani 1 1 d . . . . .
C029 C 0.1786(4) 0.4805(2) 0.4760(2) 0.0655(14) Uani 1 1 d . . . . .
C02A C 0.6696(4) 0.4710(2) 0.0808(2) 0.0688(14) Uani 1 1 d . . . . .
H02A H 0.626715 0.512906 0.082908 0.083 Uiso 1 1 calc R . . . .
C02B C 0.6684(4) 0.8358(2) 0.1310(2) 0.0656(13) Uani 1 1 d . . . . .
H02B H 0.626913 0.872039 0.145299 0.079 Uiso 1 1 calc R . . . .
C02C C 1.2770(4) 0.2197(2) 0.2081(2) 0.0752(15) Uani 1 1 d . . . . .
H02C H 1.331018 0.227066 0.228457 0.090 Uiso 1 1 calc R . . . .
C02D C 0.5490(4) 0.7433(3) 0.3079(2) 0.0719(15) Uani 1 1 d . . . . .
C02E C 1.2158(4) 0.1469(2) 0.1665(2) 0.0669(13) Uani 1 1 d . . . . .
H02E H 1.224178 0.105467 0.158665 0.080 Uiso 1 1 calc R . . . .
C02F C 0.1916(4) 0.5403(2) 0.4403(2) 0.0694(15) Uani 1 1 d . . . . .
H02F H 0.144684 0.578224 0.454264 0.083 Uiso 1 1 calc R . . . .
C02G C 0.6975(4) 0.3718(2) 0.0510(2) 0.0661(13) Uani 1 1 d . . . . .
H02G H 0.675157 0.344673 0.030952 0.079 Uiso 1 1 calc R . . . .
C02H C 0.2707(4) 0.2530(2) 0.4827(2) 0.0683(14) Uani 1 1 d . . . . .
H02H H 0.225439 0.248705 0.514138 0.082 Uiso 1 1 calc R . . . .
C02I C 1.2525(4) 0.3506(2) 0.2297(2) 0.0709(14) Uani 1 1 d . . . . .
H02I H 1.318256 0.319469 0.240172 0.085 Uiso 1 1 calc R . . . .
C02J C 0.9930(3) 0.5621(2) 0.03899(19) 0.0612(13) Uani 1 1 d . . . . .
H02J H 1.040789 0.524212 0.030384 0.073 Uiso 1 1 calc R . . . .
C02K C 1.2941(4) 0.1587(2) 0.1959(2) 0.0732(15) Uani 1 1 d . . . . .
C02L C 0.7873(4) 0.4403(2) 0.30243(19) 0.0787(16) Uani 1 1 d . . . . .
H02L H 0.814726 0.395103 0.305936 0.094 Uiso 1 1 calc R . . . .
C02M C 0.2961(4) 0.6864(2) 0.4972(2) 0.0745(16) Uani 1 1 d . . . . .
C02O C -0.2215(4) 0.9382(2) 0.2799(2) 0.0668(14) Uani 1 1 d . . . . .
C02P C 0.5064(4) 0.4963(2) 0.2505(2) 0.0746(15) Uani 1 1 d . . . . .
H02P H 0.557050 0.477493 0.224958 0.089 Uiso 1 1 calc R . . . .
C02Q C 0.2805(4) 0.5757(2) 0.3681(2) 0.0721(15) Uani 1 1 d . . . . .
H02Q H 0.260229 0.623600 0.360906 0.086 Uiso 1 1 calc R . . . .
C02R C 0.6700(4) 0.2550(2) 0.2287(2) 0.0700(14) Uani 1 1 d . . . . .
C02S C 0.4001(4) 0.5886(3) 0.2845(3) 0.0879(18) Uani 1 1 d . . . . .
H02S H 0.377204 0.633707 0.282352 0.105 Uiso 1 1 calc R . . . .
C02T C 0.6337(4) 0.4341(3) 0.0508(2) 0.0793(16) Uani 1 1 d . . . . .
H02T H 0.567792 0.450352 0.030597 0.095 Uiso 1 1 calc R . . . .
C02U C 0.7021(5) 0.9104(2) 0.0391(2) 0.0775(15) Uani 1 1 d . . . . .
C71 C 0.7713(4) 0.2747(3) 0.2317(2) 0.0883(17) Uani 1 1 d . . . . .
H71A H 0.754068 0.321533 0.222670 0.132 Uiso 1 1 calc GR . . . .
H71B H 0.820218 0.256581 0.203287 0.132 Uiso 1 1 calc GR . . . .
H71C H 0.803472 0.258234 0.271028 0.132 Uiso 1 1 calc GR . . . .
C02W C 1.2344(4) 0.4117(3) 0.2379(2) 0.0755(15) Uani 1 1 d . . . . .
H02W H 1.288527 0.423871 0.253268 0.091 Uiso 1 1 calc R . . . .
C02X C 0.9292(4) 0.6767(2) 0.0225(2) 0.0734(15) Uani 1 1 d . . . . .
H02X H 0.929930 0.717798 0.001850 0.088 Uiso 1 1 calc R . . . .
C02Y C 0.1269(5) 0.4804(3) 0.5261(2) 0.107(2) Uani 1 1 d . . . . .
H02Y H 0.092552 0.518984 0.539053 0.129 Uiso 1 1 calc R . . . .
C02Z C 0.8576(5) 0.1231(3) 0.0479(2) 0.0816(16) Uani 1 1 d . . . . .
C75 C 0.2990(6) 0.1354(3) 0.4858(3) 0.0858(17) Uani 1 1 d . . . . .
C031 C 0.1742(4) 0.3657(3) 0.5384(2) 0.0887(18) Uani 1 1 d . . . . .
H031 H 0.171715 0.325165 0.559657 0.106 Uiso 1 1 calc R . . . .
C032 C 0.3055(4) 0.5468(2) 0.4336(2) 0.0776(17) Uani 1 1 d . . . . .
H032 H 0.358317 0.503523 0.438939 0.093 Uiso 1 1 calc R . . . .
C70 C 0.6976(4) 0.1813(2) 0.2432(2) 0.0915(18) Uani 1 1 d . . . . .
H70A H 0.730741 0.165104 0.282336 0.137 Uiso 1 1 calc GR . . . .
H70B H 0.745814 0.163231 0.214536 0.137 Uiso 1 1 calc GR . . . .
H70C H 0.633951 0.168712 0.242061 0.137 Uiso 1 1 calc GR . . . .
C035 C 0.4730(4) 0.5628(3) 0.2470(3) 0.0865(18) Uani 1 1 d . . . . .
H035 H 0.500824 0.589907 0.218821 0.104 Uiso 1 1 calc R . . . .
C60 C -0.2399(4) 1.0020(2) 0.2983(3) 0.104(2) Uani 1 1 d . . . . .
H60A H -0.265446 0.998977 0.338034 0.156 Uiso 1 1 calc GR . . . .
H60B H -0.291754 1.035338 0.271537 0.156 Uiso 1 1 calc GR . . . .
H60C H -0.174335 1.012891 0.297063 0.156 Uiso 1 1 calc GR . . . .
C037 C 0.9924(4) 0.6220(3) 0.0078(2) 0.0823(16) Uani 1 1 d . . . . .
H037 H 1.036572 0.624901 -0.024357 0.099 Uiso 1 1 calc R . . . .
C038 C 1.3975(5) 0.1060(3) 0.2142(3) 0.0913(18) Uani 1 1 d . . . . .
C03A C 0.6932(5) 0.5333(3) 0.3414(2) 0.0950(19) Uani 1 1 d . . . . .
H03A H 0.659225 0.551290 0.372953 0.114 Uiso 1 1 calc R . . . .
C03B C 0.3319(4) 0.5853(3) 0.4726(3) 0.097(2) Uani 1 1 d . . . . .
H03B H 0.316535 0.565902 0.512972 0.116 Uiso 0.274(5) 1 calc R . P A 1
C58 C 0.6327(5) 0.9651(2) 0.0647(2) 0.108(2) Uani 1 1 d . . . . .
H58A H 0.563466 0.959300 0.070686 0.162 Uiso 1 1 calc GR . . . .
H58B H 0.626548 1.005829 0.037755 0.162 Uiso 1 1 calc GR . . . .
H58C H 0.663257 0.965400 0.102133 0.162 Uiso 1 1 calc GR . . . .
C03D C 0.4759(5) 0.7709(3) 0.3532(3) 0.099(2) Uani 1 1 d . . . . .
C57 C 0.8110(5) 0.9213(2) 0.0299(3) 0.0977(19) Uani 1 1 d . . . . .
H57A H 0.840350 0.922400 0.067444 0.147 Uiso 1 1 calc GR . . . .
H57B H 0.803668 0.962113 0.002836 0.147 Uiso 1 1 calc GR . . . .
H57C H 0.857530 0.886179 0.013664 0.147 Uiso 1 1 calc GR . . . .
C56 C 0.6546(5) 0.9128(2) -0.0214(2) 0.107(2) Uani 1 1 d . . . . .
H56A H 0.700005 0.878589 -0.039243 0.161 Uiso 1 1 calc GR . . . .
H56B H 0.648538 0.954486 -0.046726 0.161 Uiso 1 1 calc GR . . . .
H56C H 0.585416 0.906726 -0.016520 0.161 Uiso 1 1 calc GR . . . .
C69 C 0.6199(4) 0.2772(3) 0.1667(2) 0.0927(18) Uani 1 1 d . . . . .
H69A H 0.557253 0.263444 0.165817 0.139 Uiso 1 1 calc GR . . . .
H69B H 0.669688 0.258178 0.139137 0.139 Uiso 1 1 calc GR . . . .
H69C H 0.600807 0.324059 0.155822 0.139 Uiso 1 1 calc GR . . . .
C03H C 0.7370(6) 0.4672(3) 0.3479(2) 0.111(2) Uani 1 1 d . . . . .
H03H H 0.732229 0.440079 0.384123 0.133 Uiso 1 1 calc R . . . .
C59 C -0.3253(5) 0.9234(3) 0.2819(3) 0.119(2) Uani 1 1 d . . . . .
H59A H -0.316457 0.883281 0.268436 0.178 Uiso 1 1 calc GR . . . .
H59B H -0.377022 0.958458 0.256561 0.178 Uiso 1 1 calc GR . . . .
H59C H -0.349109 0.919114 0.322074 0.178 Uiso 1 1 calc GR . . . .
C63 C 0.1530(5) 0.9735(2) 0.5206(3) 0.106(2) Uani 1 1 d D . . . .
H63A H 0.152521 0.989605 0.478439 0.160 Uiso 1 1 calc GR . . . .
H63B H 0.180780 0.999564 0.541255 0.160 Uiso 1 1 calc GR . . . .
H63C H 0.081778 0.975990 0.532677 0.160 Uiso 1 1 calc GR . . . .
C66 C 0.3755(4) 0.7533(3) 0.3519(2) 0.105(2) Uani 1 1 d . . . . .
H66A H 0.347154 0.764483 0.311748 0.157 Uiso 1 1 calc GR . . . .
H66B H 0.324876 0.776904 0.376631 0.157 Uiso 1 1 calc GR . . . .
H66C H 0.389757 0.707090 0.366547 0.157 Uiso 1 1 calc GR . . . .
C61 C -0.1909(5) 0.9459(3) 0.2164(2) 0.116(2) Uani 1 1 d . . . . .
H61A H -0.122712 0.953594 0.213127 0.174 Uiso 1 1 calc GR . . . .
H61B H -0.243165 0.982405 0.192858 0.174 Uiso 1 1 calc GR . . . .
H61C H -0.187170 0.906776 0.202196 0.174 Uiso 1 1 calc GR . . . .
C03M C 0.3645(5) 0.6594(3) 0.5468(3) 0.0570(18) Uani 0.726(5) 1 d . . P A 2
H03M H 0.372954 0.685706 0.572564 0.068 Uiso 0.726(5) 1 calc R . P A 2
C62 C 0.2231(14) 0.8806(4) 0.5979(4) 0.352(12) Uani 1 1 d D . . . .
H62A H 0.154596 0.897004 0.614135 0.527 Uiso 1 1 calc GR . . . .
H62B H 0.274966 0.893612 0.617104 0.527 Uiso 1 1 calc GR . . . .
H62C H 0.242840 0.833720 0.604470 0.527 Uiso 1 1 calc GR . . . .
C03O C 0.3992(5) 0.5562(3) 0.5240(3) 0.0582(19) Uani 0.726(5) 1 d . . P A 2
H03O H 0.429627 0.511048 0.534408 0.070 Uiso 0.726(5) 1 calc R . P A 2
C03P C 0.4178(5) 0.5964(3) 0.5574(2) 0.0590(19) Uani 0.726(5) 1 d . . P A 2
H03P H 0.468864 0.579518 0.588376 0.071 Uiso 0.726(5) 1 calc R . P A 2
C03Q C 0.1268(6) 0.4203(3) 0.5579(2) 0.127(3) Uani 1 1 d . . . . .
H03Q H 0.092661 0.417704 0.594044 0.152 Uiso 1 1 calc R . . . .
C67 C 0.4381(5) 0.8451(3) 0.3363(3) 0.122(2) Uani 1 1 d . . . . .
H67A H 0.497422 0.861811 0.337852 0.184 Uiso 1 1 calc GR . . . .
H67B H 0.385869 0.862145 0.363678 0.184 Uiso 1 1 calc GR . . . .
H67C H 0.407043 0.858315 0.296639 0.184 Uiso 1 1 calc GR . . . .
C03S C -0.0532(5) 0.6811(3) 0.6145(2) 0.108(2) Uani 1 1 d . . . . .
H03S H -0.125370 0.706323 0.599157 0.129 Uiso 1 1 calc R . . . .
C55 C 1.4282(6) 0.1027(3) 0.2745(3) 0.159(4) Uani 1 1 d . . . . .
H55A H 1.442911 0.142488 0.277594 0.238 Uiso 1 1 calc GR . . . .
H55B H 1.490899 0.066249 0.286135 0.238 Uiso 1 1 calc GR . . . .
H55C H 1.371511 0.097156 0.300187 0.238 Uiso 1 1 calc GR . . . .
C53 C 1.4815(5) 0.1189(4) 0.1744(3) 0.136(3) Uani 1 1 d . . . . .
H53A H 1.462321 0.119308 0.134166 0.205 Uiso 1 1 calc GR . . . .
H53B H 1.547429 0.085281 0.186252 0.205 Uiso 1 1 calc GR . . . .
H53C H 1.489449 0.160687 0.176807 0.205 Uiso 1 1 calc GR . . . .
C52 C 0.7592(6) 0.1202(3) 0.0768(4) 0.164(4) Uani 1 1 d . . . . .
H52A H 0.774662 0.098402 0.117668 0.246 Uiso 1 1 calc GR . . . .
H52B H 0.725208 0.096460 0.056829 0.246 Uiso 1 1 calc GR . . . .
H52C H 0.712757 0.163844 0.074994 0.246 Uiso 1 1 calc GR . . . .
C68 C 0.5331(5) 0.7514(4) 0.4125(3) 0.181(4) Uani 1 1 d . . . . .
H68A H 0.552898 0.704636 0.425105 0.271 Uiso 1 1 calc GR . . . .
H68B H 0.487336 0.771580 0.441115 0.271 Uiso 1 1 calc GR . . . .
H68C H 0.595915 0.765397 0.409450 0.271 Uiso 1 1 calc GR . . . .
C51 C 0.9373(6) 0.0546(3) 0.0620(4) 0.168(4) Uani 1 1 d . . . . .
H51A H 1.000880 0.054437 0.040531 0.252 Uiso 1 1 calc GR . . . .
H51B H 0.906658 0.023824 0.050472 0.252 Uiso 1 1 calc GR . . . .
H51C H 0.954336 0.042495 0.104029 0.252 Uiso 1 1 calc GR . . . .
C54 C 1.3958(5) 0.0397(3) 0.2024(3) 0.145(3) Uani 1 1 d . . . . .
H54A H 1.333011 0.030190 0.218639 0.217 Uiso 1 1 calc GR . . . .
H54B H 1.457762 0.006235 0.221002 0.217 Uiso 1 1 calc GR . . . .
H54C H 1.395612 0.041221 0.160276 0.217 Uiso 1 1 calc GR . . . .
C77 C 0.3563(9) 0.0787(5) 0.4527(6) 0.082(4) Uani 0.620(12) 1 d . . P B 3
H77A H 0.339234 0.092937 0.410726 0.122 Uiso 0.620(12) 1 calc GR . P B 3
H77B H 0.332711 0.041114 0.467670 0.122 Uiso 0.620(12) 1 calc GR . P B 3
H77C H 0.431843 0.067325 0.459260 0.122 Uiso 0.620(12) 1 calc GR . P B 3
C50 C 0.8452(7) 0.1379(4) -0.0160(3) 0.185(4) Uani 1 1 d . . . . .
H50A H 0.802580 0.182535 -0.028930 0.278 Uiso 1 1 calc GR . . . .
H50B H 0.810887 0.109290 -0.028519 0.278 Uiso 1 1 calc GR . . . .
H50C H 0.913908 0.131658 -0.033229 0.278 Uiso 1 1 calc GR . . . .
C76 C 0.3286(12) 0.1120(5) 0.5477(5) 0.104(5) Uani 0.620(12) 1 d . . P B 3
H76A H 0.403503 0.104999 0.553294 0.156 Uiso 0.620(12) 1 calc GR . P B 3
H76B H 0.312603 0.071529 0.561408 0.156 Uiso 0.620(12) 1 calc GR . P B 3
H76C H 0.289561 0.143850 0.570050 0.156 Uiso 0.620(12) 1 calc GR . P B 3
C78 C 0.1733(7) 0.1450(4) 0.4744(4) 0.083(4) Uani 0.620(12) 1 d . . P B 3
H78A H 0.131566 0.174396 0.498138 0.125 Uiso 0.620(12) 1 calc GR . P B 3
H78B H 0.159912 0.103434 0.485173 0.125 Uiso 0.620(12) 1 calc GR . P B 3
H78C H 0.154331 0.162985 0.432996 0.125 Uiso 0.620(12) 1 calc GR . P B 3
C64 C 0.2183(6) 0.9072(3) 0.5346(3) 0.124(3) Uani 1 1 d . . . . .
C65 C 0.3265(7) 0.9070(4) 0.5223(7) 0.279(9) Uani 1 1 d D . . . .
H65A H 0.370750 0.862721 0.524500 0.419 Uiso 1 1 calc GR . . . .
H65B H 0.351771 0.925933 0.551144 0.419 Uiso 1 1 calc GR . . . .
H65C H 0.328782 0.932064 0.483115 0.419 Uiso 1 1 calc GR . . . .
C3AA C 0.4875(11) 0.6184(6) 0.5047(6) 0.036(4) Uani 0.274(5) 1 d . . P A 1
H3AA H 0.554024 0.608676 0.523253 0.044 Uiso 0.274(5) 1 calc R . P A 1
C6 C 0.4672(10) 0.5763(7) 0.4735(6) 0.042(4) Uani 0.274(5) 1 d . . P A 1
H6A H 0.506223 0.531681 0.491773 0.051 Uiso 0.274(5) 1 calc R . P A 1
H6B H 0.490464 0.585249 0.433057 0.051 Uiso 0.274(5) 1 calc R . P A 1
C2AA C 0.4147(12) 0.6717(7) 0.5087(6) 0.038(4) Uani 0.274(5) 1 d . . P A 1
H2AA H 0.437021 0.704579 0.519672 0.046 Uiso 0.274(5) 1 calc R . P A 1
C72 C 0.233(2) 0.1377(12) 0.5385(8) 0.145(11) Uani 0.380(12) 1 d . . P B 4
H72A H 0.267598 0.148935 0.569335 0.217 Uiso 0.380(12) 1 calc GR . P B 4
H72B H 0.222470 0.095579 0.552614 0.217 Uiso 0.380(12) 1 calc GR . P B 4
H72C H 0.164994 0.170020 0.528079 0.217 Uiso 0.380(12) 1 calc GR . P B 4
C73 C 0.412(2) 0.0919(10) 0.5131(11) 0.164(13) Uani 0.380(12) 1 d . . P B 4
H73A H 0.464196 0.093432 0.483396 0.245 Uiso 0.380(12) 1 calc GR . P B 4
H73B H 0.410962 0.047460 0.526307 0.245 Uiso 0.380(12) 1 calc GR . P B 4
H73C H 0.428950 0.108192 0.546345 0.245 Uiso 0.380(12) 1 calc GR . P B 4
C74 C 0.279(3) 0.1100(14) 0.4364(11) 0.159(14) Uani 0.380(12) 1 d . . P B 4
H74A H 0.223499 0.142284 0.411205 0.238 Uiso 0.380(12) 1 calc GR . P B 4
H74B H 0.257540 0.071420 0.450346 0.238 Uiso 0.380(12) 1 calc GR . P B 4
H74C H 0.342694 0.098992 0.414326 0.238 Uiso 0.380(12) 1 calc GR . P B 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl01 C03S 1.697(6) . ?
Cl02 C03S 1.782(6) . ?
Cl03 C03S 1.728(6) . ?
N004 C00S 1.347(5) . ?
N004 C00X 1.349(5) . ?
N005 C015 1.349(5) . ?
N005 C018 1.337(5) . ?
N006 H006 0.8800 . ?
N006 C00M 1.366(4) . ?
N006 C00Q 1.362(5) . ?
N007 C00Y 1.352(5) . ?
N007 C010 1.367(5) . ?
N008 H008 0.8800 . ?
N008 C00I 1.390(4) . ?
N008 C00K 1.361(4) . ?
N009 H009 0.8800 . ?
N009 C00J 1.379(5) . ?
N009 C01S 1.362(5) . ?
N00A C016 1.344(5) . ?
N00A C021 1.357(5) . ?
N00B H00B 0.8800 . ?
N00B C00G 1.370(5) . ?
N00B C00H 1.379(5) . ?
N00C C00T 1.325(5) . ?
N00C C013 1.344(5) . ?
N00D C01Q 1.345(5) . ?
N00D C01Z 1.358(5) . ?
N00E C024 1.340(5) . ?
N00E C029 1.339(5) . ?
N00F C02M 1.383(5) . ?
N00F C03B 1.328(5) . ?
C00G C00P 1.416(5) . ?
C00G C011 1.399(5) . ?
C00H C00L 1.392(5) . ?
C00H C01X 1.430(6) . ?
C00I C00W 1.384(5) . ?
C00I C00Z 1.409(5) . ?
C00J C00V 1.387(5) . ?
C00J C01J 1.423(5) . ?
C00K C00R 1.399(5) . ?
C00K C00U 1.421(5) . ?
C00L C00P 1.444(5) . ?
C00L C01K 1.406(5) . ?
C00M C017 1.417(5) . ?
C00M C01G 1.428(6) . ?
C00N H00N 1.0000 . ?
C00N C00O 1.560(5) . ?
C00N C00X 1.509(5) . ?
C00N C01A 1.550(5) . ?
C00O H00O 1.0000 . ?
C00O C015 1.489(5) . ?
C00O C01C 1.588(5) . ?
C00P C012 1.398(5) . ?
C00Q C019 1.421(6) . ?
C00Q C01E 1.395(5) . ?
C00R C00W 1.458(5) . ?
C00R C01U 1.369(5) . ?
C00S C00V 1.497(6) . ?
C00S C02G 1.390(6) . ?
C00T C00U 1.478(5) . ?
C00T C014 1.403(5) . ?
C00U C01B 1.394(5) . ?
C00V C01T 1.381(5) . ?
C00W C022 1.400(5) . ?
C00X C02A 1.353(6) . ?
C00Y C01A 1.507(5) . ?
C00Y C02L 1.376(6) . ?
C00Z C01R 1.398(5) . ?
C00Z C02M 1.449(6) . ?
C010 C01G 1.463(6) . ?
C010 C03A 1.405(6) . ?
C011 C01Q 1.490(6) . ?
C011 C01V 1.412(6) . ?
C012 H012 0.9500 . ?
C012 C01N 1.367(5) . ?
C013 C01D 1.407(5) . ?
C013 C01Y 1.485(5) . ?
C014 H014 0.9500 . ?
C014 C01F 1.390(5) . ?
C015 C02J 1.376(5) . ?
C016 C01C 1.495(5) . ?
C016 C01L 1.365(5) . ?
C017 C01E 1.440(6) . ?
C017 C025 1.383(6) . ?
C018 C019 1.469(5) . ?
C018 C02X 1.413(6) . ?
C019 C01W 1.397(5) . ?
C01A H01A 1.0000 . ?
C01A C01C 1.568(5) . ?
C01B H01B 0.9500 . ?
C01B C01H 1.416(5) . ?
C01C H01C 1.0000 . ?
C01D H01D 0.9500 . ?
C01D C01F 1.370(5) . ?
C01E C02B 1.389(6) . ?
C01F H01F 0.9500 . ?
C01G C023 1.408(6) . ?
C01H C01U 1.398(5) . ?
C01H C02O 1.503(6) . ?
C01I C01S 1.415(6) . ?
C01I C021 1.480(6) . ?
C01I C02C 1.389(6) . ?
C01J C01P 1.447(6) . ?
C01J C020 1.392(5) . ?
C01K H01K 0.9500 . ?
C01K C026 1.375(6) . ?
C01L H01L 0.9500 . ?
C01L C02W 1.383(6) . ?
C01N C01V 1.400(5) . ?
C01N C02R 1.530(6) . ?
C01O C01R 1.399(5) . ?
C01O C022 1.378(6) . ?
C01O C64 1.511(6) . ?
C01P C01S 1.390(5) . ?
C01P C02E 1.410(6) . ?
C01Q C02P 1.384(6) . ?
C01R H01R 0.9500 . ?
C01T H01T 0.9500 . ?
C01T C028 1.410(6) . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
C01W C027 1.397(6) . ?
C01X C024 1.468(6) . ?
C01X C02H 1.400(6) . ?
C01Y H01Y 1.0000 . ?
C01Y C02F 1.605(6) . ?
C01Y C02Q 1.538(6) . ?
C01Z C02Q 1.527(7) . ?
C01Z C02S 1.356(7) . ?
C020 H020 0.9500 . ?
C020 C028 1.377(6) . ?
C021 C02I 1.385(6) . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C023 C02D 1.418(6) . ?
C024 C031 1.411(6) . ?
C025 H025 0.9500 . ?
C025 C02D 1.375(7) . ?
C026 C02H 1.406(6) . ?
C026 C75 1.510(7) . ?
C027 C02B 1.413(6) . ?
C027 C02U 1.514(6) . ?
C028 C02Z 1.540(6) . ?
C029 C02F 1.482(6) . ?
C029 C02Y 1.345(7) . ?
C02A H02A 0.9500 . ?
C02A C02T 1.373(6) . ?
C02B H02B 0.9500 . ?
C02C H02C 0.9500 . ?
C02C C02K 1.395(6) . ?
C02D C03D 1.519(6) . ?
C02E H02E 0.9500 . ?
C02E C02K 1.388(6) . ?
C02F H02F 1.0000 . ?
C02F C032 1.583(7) . ?
C02G H02G 0.9500 . ?
C02G C02T 1.396(6) . ?
C02H H02H 0.9500 . ?
C02I H02I 0.9500 . ?
C02I C02W 1.362(6) . ?
C02J H02J 0.9500 . ?
C02J C037 1.386(6) . ?
C02K C038 1.534(7) . ?
C02L H02L 0.9500 . ?
C02L C03H 1.386(7) . ?
C02M C03M 1.415(7) . ?
C02M C2AA 1.549(16) . ?
C02O C60 1.514(6) . ?
C02O C59 1.524(7) . ?
C02O C61 1.521(7) . ?
C02P H02P 0.9500 . ?
C02P C035 1.401(6) . ?
C02Q H02Q 1.0000 . ?
C02Q C032 1.544(7) . ?
C02R C71 1.558(7) . ?
C02R C70 1.539(6) . ?
C02R C69 1.540(6) . ?
C02S H02S 0.9500 . ?
C02S C035 1.370(7) . ?
C02T H02T 0.9500 . ?
C02U C58 1.513(6) . ?
C02U C57 1.557(7) . ?
C02U C56 1.553(7) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C02W H02W 0.9500 . ?
C02X H02X 0.9500 . ?
C02X C037 1.364(6) . ?
C02Y H02Y 0.9500 . ?
C02Y C03Q 1.399(8) . ?
C02Z C52 1.482(7) . ?
C02Z C51 1.560(8) . ?
C02Z C50 1.467(8) . ?
C75 C77 1.602(13) . ?
C75 C76 1.461(12) . ?
C75 C78 1.662(11) . ?
C75 C72 1.50(2) . ?
C75 C73 1.60(3) . ?
C75 C74 1.45(2) . ?
C031 H031 0.9500 . ?
C031 C03Q 1.356(6) . ?
C032 H032 1.0000 . ?
C032 C03B 1.482(6) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C035 H035 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C037 H037 0.9500 . ?
C038 C55 1.462(8) . ?
C038 C53 1.501(8) . ?
C038 C54 1.561(7) . ?
C03A H03A 0.9500 . ?
C03A C03H 1.393(7) . ?
C03B H03B 1.0000 . ?
C03B C03O 1.444(7) . ?
C03B C6 1.771(14) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C03D C66 1.516(7) . ?
C03D C67 1.549(7) . ?
C03D C68 1.525(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C03H H03H 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C64 1.453(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C03M H03M 0.9500 . ?
C03M C03P 1.348(8) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 C64 1.478(12) . ?
C03O H03O 0.9500 . ?
C03O C03P 1.376(8) . ?
C03P H03P 0.9500 . ?
C03Q H03Q 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C03S H03S 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C64 C65 1.474(12) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C3AA H3AA 0.9500 . ?
C3AA C6 1.386(17) . ?
C3AA C2AA 1.312(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C2AA H2AA 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00S N004 C00X 119.2(3) . . ?
C018 N005 C015 120.4(4) . . ?
C00M N006 H006 125.7 . . ?
C00Q N006 H006 125.7 . . ?
C00Q N006 C00M 108.5(3) . . ?
C00Y N007 C010 120.0(4) . . ?
C00I N008 H008 125.5 . . ?
C00K N008 H008 125.5 . . ?
C00K N008 C00I 109.1(3) . . ?
C00J N009 H009 124.9 . . ?
C01S N009 H009 124.9 . . ?
C01S N009 C00J 110.2(3) . . ?
C016 N00A C021 118.7(4) . . ?
C00G N00B H00B 125.7 . . ?
C00G N00B C00H 108.6(3) . . ?
C00H N00B H00B 125.7 . . ?
C00T N00C C013 120.6(3) . . ?
C01Q N00D C01Z 120.3(4) . . ?
C024 N00E C029 118.5(4) . . ?
C03B N00F C02M 119.6(4) . . ?
N00B C00G C00P 109.0(4) . . ?
N00B C00G C011 129.5(4) . . ?
C011 C00G C00P 121.5(4) . . ?
N00B C00H C00L 109.7(4) . . ?
N00B C00H C01X 128.2(4) . . ?
C00L C00H C01X 122.1(4) . . ?
N008 C00I C00Z 128.4(4) . . ?
C00W C00I N008 108.6(3) . . ?
C00W C00I C00Z 123.0(4) . . ?
N009 C00J C00V 131.1(4) . . ?
N009 C00J C01J 107.8(4) . . ?
C00V C00J C01J 121.1(4) . . ?
N008 C00K C00R 109.6(3) . . ?
N008 C00K C00U 128.8(4) . . ?
C00R C00K C00U 121.6(4) . . ?
C00H C00L C00P 106.4(4) . . ?
C00H C00L C01K 119.4(4) . . ?
C01K C00L C00P 134.1(4) . . ?
N006 C00M C017 109.5(4) . . ?
N006 C00M C01G 129.5(4) . . ?
C017 C00M C01G 120.9(4) . . ?
C00O C00N H00N 110.2 . . ?
C00X C00N H00N 110.2 . . ?
C00X C00N C00O 116.7(3) . . ?
C00X C00N C01A 118.1(3) . . ?
C01A C00N H00N 110.2 . . ?
C01A C00N C00O 89.8(3) . . ?
C00N C00O H00O 110.0 . . ?
C00N C00O C01C 89.0(3) . . ?
C015 C00O C00N 120.3(3) . . ?
C015 C00O H00O 110.0 . . ?
C015 C00O C01C 115.7(3) . . ?
C01C C00O H00O 110.0 . . ?
C00G C00P C00L 106.1(4) . . ?
C012 C00P C00G 120.0(4) . . ?
C012 C00P C00L 133.9(4) . . ?
N006 C00Q C019 128.1(4) . . ?
N006 C00Q C01E 110.0(4) . . ?
C01E C00Q C019 121.9(4) . . ?
C00K C00R C00W 105.6(4) . . ?
C01U C00R C00K 120.0(4) . . ?
C01U C00R C00W 134.2(4) . . ?
N004 C00S C00V 115.7(4) . . ?
N004 C00S C02G 120.7(4) . . ?
C02G C00S C00V 123.6(4) . . ?
N00C C00T C00U 117.4(3) . . ?
N00C C00T C014 121.9(4) . . ?
C014 C00T C00U 120.7(4) . . ?
C00K C00U C00T 121.4(4) . . ?
C01B C00U C00K 115.8(4) . . ?
C01B C00U C00T 122.7(4) . . ?
C00J C00V C00S 121.8(4) . . ?
C01T C00V C00J 116.7(4) . . ?
C01T C00V C00S 121.4(4) . . ?
C00I C00W C00R 107.1(4) . . ?
C00I C00W C022 119.0(4) . . ?
C022 C00W C00R 133.9(4) . . ?
N004 C00X C00N 115.7(3) . . ?
N004 C00X C02A 121.9(4) . . ?
C02A C00X C00N 122.4(4) . . ?
N007 C00Y C01A 114.7(4) . . ?
N007 C00Y C02L 123.5(4) . . ?
C02L C00Y C01A 121.8(4) . . ?
C00I C00Z C02M 124.4(4) . . ?
C01R C00Z C00I 115.1(4) . . ?
C01R C00Z C02M 120.5(4) . . ?
N007 C010 C01G 117.9(4) . . ?
N007 C010 C03A 119.2(4) . . ?
C03A C010 C01G 122.9(4) . . ?
C00G C011 C01Q 122.5(4) . . ?
C00G C011 C01V 115.5(4) . . ?
C01V C011 C01Q 121.9(4) . . ?
C00P C012 H012 119.8 . . ?
C01N C012 C00P 120.4(4) . . ?
C01N C012 H012 119.8 . . ?
N00C C013 C01D 121.5(4) . . ?
N00C C013 C01Y 117.2(4) . . ?
C01D C013 C01Y 121.4(4) . . ?
C00T C014 H014 121.6 . . ?
C01F C014 C00T 116.8(4) . . ?
C01F C014 H014 121.6 . . ?
N005 C015 C00O 116.1(4) . . ?
N005 C015 C02J 121.0(4) . . ?
C02J C015 C00O 122.8(4) . . ?
N00A C016 C01C 115.2(4) . . ?
N00A C016 C01L 122.1(4) . . ?
C01L C016 C01C 122.6(4) . . ?
C00M C017 C01E 105.4(4) . . ?
C025 C017 C00M 119.9(4) . . ?
C025 C017 C01E 134.7(5) . . ?
N005 C018 C019 117.6(4) . . ?
N005 C018 C02X 121.2(4) . . ?
C02X C018 C019 121.3(4) . . ?
C00Q C019 C018 121.9(4) . . ?
C01W C019 C00Q 114.7(4) . . ?
C01W C019 C018 123.4(4) . . ?
C00N C01A H01A 110.0 . . ?
C00N C01A C01C 90.1(3) . . ?
C00Y C01A C00N 118.8(3) . . ?
C00Y C01A H01A 110.0 . . ?
C00Y C01A C01C 116.4(3) . . ?
C01C C01A H01A 110.0 . . ?
C00U C01B H01B 118.1 . . ?
C00U C01B C01H 123.7(4) . . ?
C01H C01B H01B 118.1 . . ?
C00O C01C H01C 109.9 . . ?
C016 C01C C00O 117.6(3) . . ?
C016 C01C C01A 119.7(4) . . ?
C016 C01C H01C 109.9 . . ?
C01A C01C C00O 88.2(3) . . ?
C01A C01C H01C 109.9 . . ?
C013 C01D H01D 121.5 . . ?
C01F C01D C013 117.0(4) . . ?
C01F C01D H01D 121.5 . . ?
C00Q C01E C017 106.5(4) . . ?
C02B C01E C00Q 120.5(4) . . ?
C02B C01E C017 132.9(4) . . ?
C014 C01F H01F 118.9 . . ?
C01D C01F C014 122.2(4) . . ?
C01D C01F H01F 118.9 . . ?
C00M C01G C010 121.4(4) . . ?
C023 C01G C00M 115.5(4) . . ?
C023 C01G C010 123.1(4) . . ?
C01B C01H C02O 118.1(4) . . ?
C01U C01H C01B 117.2(4) . . ?
C01U C01H C02O 124.7(4) . . ?
C01S C01I C021 121.8(4) . . ?
C02C C01I C01S 115.6(4) . . ?
C02C C01I C021 122.6(4) . . ?
C00J C01J C01P 105.7(4) . . ?
C020 C01J C00J 119.6(4) . . ?
C020 C01J C01P 134.6(4) . . ?
C00L C01K H01K 119.3 . . ?
C026 C01K C00L 121.3(4) . . ?
C026 C01K H01K 119.3 . . ?
C016 C01L H01L 120.6 . . ?
C016 C01L C02W 118.8(4) . . ?
C02W C01L H01L 120.6 . . ?
C012 C01N C01V 118.7(4) . . ?
C012 C01N C02R 123.1(4) . . ?
C01V C01N C02R 118.1(4) . . ?
C01R C01O C64 118.3(4) . . ?
C022 C01O C01R 118.5(4) . . ?
C022 C01O C64 123.1(4) . . ?
C01S C01P C01J 107.4(4) . . ?
C01S C01P C02E 120.9(4) . . ?
C02E C01P C01J 131.7(4) . . ?
N00D C01Q C011 115.2(4) . . ?
N00D C01Q C02P 120.9(4) . . ?
C02P C01Q C011 123.9(5) . . ?
C00Z C01R H01R 118.2 . . ?
C01O C01R C00Z 123.6(4) . . ?
C01O C01R H01R 118.2 . . ?
N009 C01S C01I 129.8(4) . . ?
N009 C01S C01P 108.9(4) . . ?
C01P C01S C01I 121.3(4) . . ?
C00V C01T H01T 117.9 . . ?
C00V C01T C028 124.2(4) . . ?
C028 C01T H01T 117.9 . . ?
C00R C01U C01H 121.5(4) . . ?
C00R C01U H01U 119.2 . . ?
C01H C01U H01U 119.2 . . ?
C011 C01V H01V 118.0 . . ?
C01N C01V C011 124.0(4) . . ?
C01N C01V H01V 118.0 . . ?
C019 C01W H01W 117.1 . . ?
C019 C01W C027 125.8(4) . . ?
C027 C01W H01W 117.1 . . ?
C00H C01X C024 122.0(4) . . ?
C02H C01X C00H 114.7(4) . . ?
C02H C01X C024 123.3(4) . . ?
C013 C01Y H01Y 111.0 . . ?
C013 C01Y C02F 116.1(4) . . ?
C013 C01Y C02Q 117.4(4) . . ?
C02F C01Y H01Y 111.0 . . ?
C02Q C01Y H01Y 111.0 . . ?
C02Q C01Y C02F 88.7(3) . . ?
N00D C01Z C02Q 116.7(5) . . ?
N00D C01Z C02S 121.0(6) . . ?
C02S C01Z C02Q 122.3(5) . . ?
C01J C020 H020 119.6 . . ?
C028 C020 C01J 120.7(4) . . ?
C028 C020 H020 119.6 . . ?
N00A C021 C01I 115.9(4) . . ?
N00A C021 C02I 121.5(4) . . ?
C02I C021 C01I 122.6(4) . . ?
C00W C022 H022 119.7 . . ?
C01O C022 C00W 120.6(4) . . ?
C01O C022 H022 119.7 . . ?
C01G C023 H023 117.9 . . ?
C01G C023 C02D 124.1(5) . . ?
C02D C023 H023 117.9 . . ?
N00E C024 C01X 117.4(4) . . ?
N00E C024 C031 120.6(4) . . ?
C031 C024 C01X 122.0(5) . . ?
C017 C025 H025 118.9 . . ?
C02D C025 C017 122.1(5) . . ?
C02D C025 H025 118.9 . . ?
C01K C026 C02H 117.4(4) . . ?
C01K C026 C75 123.1(5) . . ?
C02H C026 C75 119.5(5) . . ?
C01W C027 C02B 116.8(4) . . ?
C01W C027 C02U 121.0(5) . . ?
C02B C027 C02U 122.2(5) . . ?
C01T C028 C02Z 121.1(4) . . ?
C020 C028 C01T 117.7(4) . . ?
C020 C028 C02Z 121.2(5) . . ?
N00E C029 C02F 113.1(4) . . ?
N00E C029 C02Y 125.0(5) . . ?
C02Y C029 C02F 121.7(5) . . ?
C00X C02A H02A 119.6 . . ?
C00X C02A C02T 120.8(5) . . ?
C02T C02A H02A 119.6 . . ?
C01E C02B C027 120.3(4) . . ?
C01E C02B H02B 119.8 . . ?
C027 C02B H02B 119.8 . . ?
C01I C02C H02C 117.6 . . ?
C01I C02C C02K 124.7(5) . . ?
C02K C02C H02C 117.6 . . ?
C023 C02D C03D 117.7(5) . . ?
C025 C02D C023 117.4(4) . . ?
C025 C02D C03D 124.9(5) . . ?
C01P C02E H02E 120.5 . . ?
C02K C02E C01P 119.1(5) . . ?
C02K C02E H02E 120.5 . . ?
C01Y C02F H02F 109.7 . . ?
C029 C02F C01Y 120.3(4) . . ?
C029 C02F H02F 109.7 . . ?
C029 C02F C032 118.2(4) . . ?
C032 C02F C01Y 87.3(4) . . ?
C032 C02F H02F 109.7 . . ?
C00S C02G H02G 120.2 . . ?
C00S C02G C02T 119.7(4) . . ?
C02T C02G H02G 120.2 . . ?
C01X C02H C026 124.9(4) . . ?
C01X C02H H02H 117.6 . . ?
C026 C02H H02H 117.6 . . ?
C021 C02I H02I 120.7 . . ?
C02W C02I C021 118.7(5) . . ?
C02W C02I H02I 120.7 . . ?
C015 C02J H02J 120.6 . . ?
C015 C02J C037 118.7(4) . . ?
C037 C02J H02J 120.6 . . ?
C02C C02K C038 120.7(5) . . ?
C02E C02K C02C 118.4(5) . . ?
C02E C02K C038 120.8(5) . . ?
C00Y C02L H02L 121.6 . . ?
C00Y C02L C03H 116.9(5) . . ?
C03H C02L H02L 121.6 . . ?
N00F C02M C00Z 115.6(4) . . ?
N00F C02M C03M 119.5(5) . . ?
N00F C02M C2AA 111.6(6) . . ?
C00Z C02M C2AA 120.5(6) . . ?
C03M C02M C00Z 123.7(4) . . ?
C01H C02O C60 112.3(4) . . ?
C01H C02O C59 112.1(4) . . ?
C01H C02O C61 109.8(4) . . ?
C60 C02O C59 107.6(5) . . ?
C60 C02O C61 108.2(4) . . ?
C61 C02O C59 106.5(5) . . ?
C01Q C02P H02P 120.9 . . ?
C01Q C02P C035 118.2(5) . . ?
C035 C02P H02P 120.9 . . ?
C01Y C02Q H02Q 110.7 . . ?
C01Y C02Q C032 91.1(4) . . ?
C01Z C02Q C01Y 114.4(4) . . ?
C01Z C02Q H02Q 110.7 . . ?
C01Z C02Q C032 117.8(4) . . ?
C032 C02Q H02Q 110.7 . . ?
C01N C02R C71 109.1(4) . . ?
C01N C02R C70 111.8(4) . . ?
C01N C02R C69 108.9(4) . . ?
C70 C02R C71 109.2(4) . . ?
C70 C02R C69 106.9(4) . . ?
C69 C02R C71 111.0(4) . . ?
C01Z C02S H02S 120.0 . . ?
C01Z C02S C035 120.0(6) . . ?
C035 C02S H02S 120.0 . . ?
C02A C02T C02G 117.6(4) . . ?
C02A C02T H02T 121.2 . . ?
C02G C02T H02T 121.2 . . ?
C027 C02U C57 108.2(4) . . ?
C027 C02U C56 109.4(4) . . ?
C58 C02U C027 114.2(5) . . ?
C58 C02U C57 108.0(5) . . ?
C58 C02U C56 108.4(4) . . ?
C56 C02U C57 108.4(5) . . ?
C02R C71 H71A 109.5 . . ?
C02R C71 H71B 109.5 . . ?
C02R C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C01L C02W H02W 119.9 . . ?
C02I C02W C01L 120.2(4) . . ?
C02I C02W H02W 119.9 . . ?
C018 C02X H02X 121.2 . . ?
C037 C02X C018 117.6(5) . . ?
C037 C02X H02X 121.2 . . ?
C029 C02Y H02Y 121.9 . . ?
C029 C02Y C03Q 116.1(5) . . ?
C03Q C02Y H02Y 121.9 . . ?
C028 C02Z C51 111.6(5) . . ?
C52 C02Z C028 110.1(4) . . ?
C52 C02Z C51 108.0(6) . . ?
C50 C02Z C028 110.3(5) . . ?
C50 C02Z C52 112.3(6) . . ?
C50 C02Z C51 104.4(6) . . ?
C026 C75 C77 113.1(6) . . ?
C026 C75 C78 109.2(5) . . ?
C026 C75 C73 100.4(8) . . ?
C77 C75 C78 103.4(7) . . ?
C76 C75 C026 112.8(7) . . ?
C76 C75 C77 107.1(9) . . ?
C76 C75 C78 110.8(8) . . ?
C72 C75 C026 114.1(9) . . ?
C72 C75 C73 102.6(14) . . ?
C74 C75 C026 106.5(10) . . ?
C74 C75 C72 123.5(15) . . ?
C74 C75 C73 106.9(16) . . ?
C024 C031 H031 120.9 . . ?
C03Q C031 C024 118.2(5) . . ?
C03Q C031 H031 120.9 . . ?
C02F C032 H032 110.4 . . ?
C02Q C032 C02F 89.3(3) . . ?
C02Q C032 H032 110.4 . . ?
C03B C032 C02F 114.4(4) . . ?
C03B C032 C02Q 120.2(4) . . ?
C03B C032 H032 110.4 . . ?
C02R C70 H70A 109.5 . . ?
C02R C70 H70B 109.5 . . ?
C02R C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C02P C035 H035 120.2 . . ?
C02S C035 C02P 119.7(5) . . ?
C02S C035 H035 120.2 . . ?
C02O C60 H60A 109.5 . . ?
C02O C60 H60B 109.5 . . ?
C02O C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C02J C037 H037 119.5 . . ?
C02X C037 C02J 121.0(5) . . ?
C02X C037 H037 119.5 . . ?
C02K C038 C54 112.3(5) . . ?
C55 C038 C02K 111.2(5) . . ?
C55 C038 C53 109.4(6) . . ?
C55 C038 C54 112.7(6) . . ?
C53 C038 C02K 109.7(5) . . ?
C53 C038 C54 101.0(6) . . ?
C010 C03A H03A 120.3 . . ?
C03H C03A C010 119.3(5) . . ?
C03H C03A H03A 120.3 . . ?
N00F C03B C032 115.6(4) . . ?
N00F C03B H03B 105.9 . . ?
N00F C03B C03O 120.9(5) . . ?
N00F C03B C6 111.6(6) . . ?
C032 C03B H03B 105.9 . . ?
C032 C03B C6 111.2(6) . . ?
C03O C03B C032 122.4(5) . . ?
C6 C03B H03B 105.9 . . ?
C02U C58 H58A 109.5 . . ?
C02U C58 H58B 109.5 . . ?
C02U C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C02D C03D C67 110.3(5) . . ?
C02D C03D C68 109.6(5) . . ?
C66 C03D C02D 110.2(4) . . ?
C66 C03D C67 102.8(5) . . ?
C66 C03D C68 115.1(6) . . ?
C68 C03D C67 108.6(5) . . ?
C02U C57 H57A 109.5 . . ?
C02U C57 H57B 109.5 . . ?
C02U C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C02U C56 H56A 109.5 . . ?
C02U C56 H56B 109.5 . . ?
C02U C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C02R C69 H69A 109.5 . . ?
C02R C69 H69B 109.5 . . ?
C02R C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C02L C03H C03A 121.0(5) . . ?
C02L C03H H03H 119.5 . . ?
C03A C03H H03H 119.5 . . ?
C02O C59 H59A 109.5 . . ?
C02O C59 H59B 109.5 . . ?
C02O C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
C03D C66 H66A 109.5 . . ?
C03D C66 H66B 109.5 . . ?
C03D C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C02O C61 H61A 109.5 . . ?
C02O C61 H61B 109.5 . . ?
C02O C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C02M C03M H03M 120.0 . . ?
C03P C03M C02M 120.0(5) . . ?
C03P C03M H03M 120.0 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C62 H62A 109.5 . . ?
C64 C62 H62B 109.5 . . ?
C64 C62 H62C 109.5 . . ?
C03B C03O H03O 121.2 . . ?
C03P C03O C03B 117.5(5) . . ?
C03P C03O H03O 121.2 . . ?
C03M C03P C03O 120.9(5) . . ?
C03M C03P H03P 119.5 . . ?
C03O C03P H03P 119.5 . . ?
C02Y C03Q H03Q 119.3 . . ?
C031 C03Q C02Y 121.4(6) . . ?
C031 C03Q H03Q 119.3 . . ?
C03D C67 H67A 109.5 . . ?
C03D C67 H67B 109.5 . . ?
C03D C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Cl01 C03S Cl02 109.7(4) . . ?
Cl01 C03S Cl03 112.3(3) . . ?
Cl01 C03S H03S 108.5 . . ?
Cl02 C03S H03S 108.5 . . ?
Cl03 C03S Cl02 109.4(3) . . ?
Cl03 C03S H03S 108.5 . . ?
C038 C55 H55A 109.5 . . ?
C038 C55 H55B 109.5 . . ?
C038 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C038 C53 H53A 109.5 . . ?
C038 C53 H53B 109.5 . . ?
C038 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C02Z C52 H52A 109.5 . . ?
C02Z C52 H52B 109.5 . . ?
C02Z C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C03D C68 H68A 109.5 . . ?
C03D C68 H68B 109.5 . . ?
C03D C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C02Z C51 H51A 109.5 . . ?
C02Z C51 H51B 109.5 . . ?
C02Z C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C038 C54 H54A 109.5 . . ?
C038 C54 H54B 109.5 . . ?
C038 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C02Z C50 H50A 109.5 . . ?
C02Z C50 H50B 109.5 . . ?
C02Z C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C63 C64 C01O 114.9(5) . . ?
C63 C64 C62 111.8(7) . . ?
C63 C64 C65 107.3(7) . . ?
C62 C64 C01O 109.4(7) . . ?
C65 C64 C01O 109.6(7) . . ?
C65 C64 C62 103.1(7) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C6 C3AA H3AA 120.1 . . ?
C2AA C3AA H3AA 120.1 . . ?
C2AA C3AA C6 119.9(13) . . ?
C03B C6 H6A 109.7 . . ?
C03B C6 H6B 109.7 . . ?
C3AA C6 C03B 109.7(11) . . ?
C3AA C6 H6A 109.7 . . ?
C3AA C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C02M C2AA H2AA 116.7 . . ?
C3AA C2AA C02M 126.6(12) . . ?
C3AA C2AA H2AA 116.7 . . ?
C75 C72 H72A 109.5 . . ?
C75 C72 H72B 109.5 . . ?
C75 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C75 C73 H73A 109.5 . . ?
C75 C73 H73B 109.5 . . ?
C75 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C75 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 -0.500 0.000 1861.8 359.0 ?

_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_mjp10
_database_code_depnum_ccdc_archive 'CCDC 1886970'
loop_
_audit_author_name
_audit_author_address
'Milosz Pawlicki'
;Department of Chemistry University of Wroclaw
Poland
;
_audit_update_record             
;
2019-03-20 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;
_audit_creation_date             2018-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H64 N6'
_chemical_formula_sum            'C64 H64 N6'
_chemical_formula_weight         917.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.1618(13)
_cell_length_b                   10.6010(4)
_cell_length_c                   12.8755(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.379(3)
_cell_angle_gamma                90
_cell_volume                     5176.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5837
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.7466
_cell_measurement_theta_min      2.8669
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.210
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18859
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        27.494
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.873
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3359
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -54.00   60.75   0.7500   45.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -79.0000    0.0000 153

#__ type_ start__ end____ width___ exp.time_
  2 omega  -54.00   60.75   0.7500   45.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -79.0000   90.0000 153

#__ type_ start__ end____ width___ exp.time_
  3 omega  -54.00   60.75   0.7500   45.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -79.0000  180.0000 153

#__ type_ start__ end____ width___ exp.time_
  4 omega  -54.00   60.75   0.7500   45.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -79.0000  270.0000 153

#__ type_ start__ end____ width___ exp.time_
  5 omega  -54.00    4.50   0.7500   60.0000
omega____ theta____ kappa____ phi______ frames
    -       48.0000  -79.0000   45.0000 78
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0170993000
_diffrn_orient_matrix_UB_12      0.0214960000
_diffrn_orient_matrix_UB_13      0.0079182000
_diffrn_orient_matrix_UB_21      -0.0046587000
_diffrn_orient_matrix_UB_22      -0.0619528000
_diffrn_orient_matrix_UB_23      0.0141015000
_diffrn_orient_matrix_UB_31      0.0059671000
_diffrn_orient_matrix_UB_32      0.0132780000
_diffrn_orient_matrix_UB_33      0.0530304000
_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                4113
_reflns_number_total             5727
_reflns_odcompleteness_completeness 52.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.75
_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 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_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         0.520
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5727
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0982
_refine_ls_restrained_S_all      1.042
_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)+(0.1400P)²+24.8833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2786
_refine_ls_wR_factor_ref         0.2924
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H002(0.026) H007(0.024) H00D(0.031) H00G(0.031) H00I(0.03)
 H00L(0.034) H00M(0.027) H00N(0.028) H00O(0.031) H00P(0.035) H00Q(0.033)
 H00C(0.09) H00E(0.09) H00F(0.09) H00H(0.094) H00J(0.094) H00K(0.094)
 H00R(0.091) H00S(0.091) H00T(0.091) H00U(0.056) H00V(0.056) H00W(0.056)
 H00X(0.083) H00Y(0.083) H(0.083) H1A(0.13) H1B(0.13) H1C(0.13) H2A(0.18)
 H2B(0.18) H2C(0.18) H0AA(0.085) H0AB(0.085) H0AC(0.085) H1AA(0.083)
 H1AB(0.083) H1AC(0.083)
 Fixed X: H002(0.427496) H007(0.297008) H00D(0.482139) H00G(0.425574)
 H00I(0.369204) H00L(0.540587) H00M(0.331474) H00N(0.328335) H00O(0.415672)
 H00P(0.472737) H00Q(0.554949) H00C(0.283874) H00E(0.243745) H00F(0.271784)
 H00H(0.248345) H00J(0.22062) H00K(0.245617) H00R(0.264644) H00S(0.237467)
 H00T(0.276804) H00U(0.405385) H00V(0.374944) H00W(0.394993) H00X(0.331196)
 H00Y(0.320172) H(0.30859) H1A(0.327631) H1B(0.345335) H1C(0.367124)
 H2A(0.389727) H2B(0.366951) H2C(0.349021) H0AA(0.393088) H0AB(0.370481)
 H0AC(0.402163) H1AA(0.312001) H1AB(0.316727) H1AC(0.314874)
 Fixed Y: H002(0.693122) H007(0.637542) H00D(0.821834) H00G(0.90732)
 H00I(0.576641) H00L(0.850317) H00M(0.493323) H00N(0.782131) H00O(0.567914)
 H00P(0.538712) H00Q(0.867072) H00C(0.386375) H00E(0.421828) H00F(0.518012)
 H00H(0.679765) H00J(0.579649) H00K(0.644321) H00R(0.434329) H00S(0.377485)
 H00T(0.332095) H00U(0.993395) H00V(0.984719) H00W(0.862403) H00X(0.779422)
 H00Y(0.91114) H(0.872132) H1A(1.045056) H1B(1.100868) H1C(1.088561)
 H2A(0.780396) H2B(0.860813) H2C(0.756822) H0AA(1.066613) H0AB(1.070396)
 H0AC(0.976099) H1AA(0.858046) H1AB(0.994179) H1AC(0.97406)
 Fixed Z: H002(0.612938) H007(0.478588) H00D(0.317805) H00G(0.284563)
 H00I(0.899331) H00L(0.384742) H00M(0.759411) H00N(0.3206) H00O(1.032401)
 H00P(0.987458) H00Q(0.564041) H00C(0.750845) H00E(0.738554) H00F(0.789402)
 H00H(0.656545) H00J(0.610526) H00K(0.537713) H00R(0.480838) H00S(0.550793)
 H00T(0.565194) H00U(0.139329) H00V(0.047248) H00W(0.088414) H00X(0.114629)
 H00Y(0.066179) H(0.174745) H1A(0.24329) H1B(0.149153) H1C(0.259298)
 H2A(0.113276) H2B(0.028704) H2C(0.091389) H0AA(0.208264) H0AB(0.098934)
 H0AC(0.118752) H1AA(0.154423) H1AB(0.110506) H1AC(0.230396)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.47084(7) 0.8279(3) 0.5625(2) 0.0217(6) Uani 1 1 d . . . . .
N002 N 0.40748(7) 0.6948(3) 0.5750(2) 0.0218(6) Uani 1 1 d . . . . .
H002 H 0.427496 0.693122 0.612938 0.026 Uiso 1 1 calc R . . . .
N003 N 0.43285(7) 0.5485(3) 0.7534(2) 0.0220(6) Uani 1 1 d . . . . .
C004 C 0.37671(8) 0.6411(3) 0.6008(2) 0.0201(7) Uani 1 1 d . . . . .
C005 C 0.40100(8) 0.7517(3) 0.4785(3) 0.0209(7) Uani 1 1 d . . . . .
C006 C 0.50487(8) 0.8445(3) 0.6011(3) 0.0229(7) Uani 1 1 d . . . . .
C007 C 0.31522(8) 0.6221(3) 0.5313(2) 0.0199(7) Uani 1 1 d . . . . .
H007 H 0.297008 0.637542 0.478588 0.024 Uiso 1 1 calc R . . . .
C008 C 0.51337(9) 0.8498(3) 0.7171(3) 0.0256(7) Uani 1 1 d . . . . .
C009 C 0.42470(8) 0.8136(3) 0.4198(3) 0.0226(7) Uani 1 1 d . . . . .
C00A C 0.45957(8) 0.5399(3) 0.8310(3) 0.0224(7) Uani 1 1 d . . . . .
C00B C 0.34945(8) 0.6644(3) 0.5204(2) 0.0202(7) Uani 1 1 d . . . . .
C00C C 0.46264(8) 0.8244(3) 0.4586(3) 0.0217(7) Uani 1 1 d . . . . .
C00D C 0.48835(8) 0.8293(3) 0.3895(3) 0.0256(7) Uani 1 1 d . . . . .
H00D H 0.482139 0.821834 0.317805 0.031 Uiso 1 1 calc R . . . .
C00E C 0.39962(8) 0.5620(3) 0.7800(3) 0.0215(7) Uani 1 1 d . . . . .
C00F C 0.30845(8) 0.5566(3) 0.6211(3) 0.0228(7) Uani 1 1 d . . . . .
C00G C 0.41048(9) 0.8652(3) 0.3247(3) 0.0257(7) Uani 1 1 d . . . . .
H00G H 0.425574 0.907320 0.284563 0.031 Uiso 1 1 calc R . . . .
C00H C 0.37107(8) 0.5769(3) 0.6931(3) 0.0215(7) Uani 1 1 d . . . . .
C00I C 0.39230(9) 0.5682(3) 0.8837(3) 0.0249(7) Uani 1 1 d . . . . .
H00I H 0.369204 0.576641 0.899331 0.030 Uiso 1 1 calc R . . . .
C00J C 0.37441(9) 0.8570(3) 0.2859(3) 0.0260(7) Uani 1 1 d . . . . .
C00K C 0.36496(8) 0.7369(3) 0.4408(3) 0.0214(7) Uani 1 1 d . . . . .
C00L C 0.52308(9) 0.8455(4) 0.4294(3) 0.0287(8) Uani 1 1 d . . . . .
H00L H 0.540587 0.850317 0.384742 0.034 Uiso 1 1 calc R . . . .
C00M C 0.33625(8) 0.5362(3) 0.6996(3) 0.0225(7) Uani 1 1 d . . . . .
H00M H 0.331474 0.493323 0.759411 0.027 Uiso 1 1 calc R . . . .
C00N C 0.35207(8) 0.7906(3) 0.3451(3) 0.0234(7) Uani 1 1 d . . . . .
H00N H 0.328335 0.782131 0.320600 0.028 Uiso 1 1 calc R . . . .
C00O C 0.41977(9) 0.5617(3) 0.9627(3) 0.0260(7) Uani 1 1 d . . . . .
H00O H 0.415672 0.567914 1.032401 0.031 Uiso 1 1 calc R . . . .
C00P C 0.45384(9) 0.5456(4) 0.9356(3) 0.0289(8) Uani 1 1 d . . . . .
H00P H 0.472737 0.538712 0.987458 0.035 Uiso 1 1 calc R . . . .
C00Q C 0.53169(9) 0.8545(3) 0.5360(3) 0.0277(8) Uani 1 1 d . . . . .
H00Q H 0.554949 0.867072 0.564041 0.033 Uiso 1 1 calc R . . . .
C00R C 0.49677(9) 0.5274(4) 0.8038(3) 0.0257(7) Uani 1 1 d . . . . .
C00S C 0.27073(8) 0.5089(4) 0.6314(3) 0.0291(8) Uani 1 1 d . . . . .
C00T C 0.36032(10) 0.9237(5) 0.1842(3) 0.0455(12) Uani 1 1 d . . . . .
C00U C 0.26722(11) 0.4538(6) 0.7371(4) 0.0599(16) Uani 1 1 d . . . A 2
H00C H 0.283874 0.386375 0.750845 0.090 Uiso 1 1 calc GR . . A 2
H00E H 0.243745 0.421828 0.738554 0.090 Uiso 1 1 calc GR . . A 2
H00F H 0.271784 0.518012 0.789402 0.090 Uiso 1 1 calc GR . . A 2
C00V C 0.24388(11) 0.6126(5) 0.6068(5) 0.0625(16) Uani 1 1 d . . . B 2
H00H H 0.248345 0.679765 0.656545 0.094 Uiso 1 1 calc GR . . B 2
H00J H 0.220620 0.579649 0.610526 0.094 Uiso 1 1 calc GR . . B 2
H00K H 0.245617 0.644321 0.537713 0.094 Uiso 1 1 calc GR . . B 2
C00W C 0.26153(13) 0.4031(5) 0.5492(5) 0.0606(14) Uani 1 1 d . . . C 2
H00R H 0.264644 0.434329 0.480838 0.091 Uiso 1 1 calc GR . . C 2
H00S H 0.237467 0.377485 0.550793 0.091 Uiso 1 1 calc GR . . C 2
H00T H 0.276804 0.332095 0.565194 0.091 Uiso 1 1 calc GR . . C 2
C00X C 0.38618(19) 0.9427(11) 0.1081(7) 0.037(2) Uani 0.537(12) 1 d . . P D 4
H00U H 0.405385 0.993395 0.139329 0.056 Uiso 0.537(12) 1 calc GR . P D 4
H00V H 0.374944 0.984719 0.047248 0.056 Uiso 0.537(12) 1 calc GR . P D 4
H00W H 0.394993 0.862403 0.088414 0.056 Uiso 0.537(12) 1 calc GR . P D 4
C00Y C 0.3270(3) 0.8664(14) 0.1300(9) 0.055(4) Uani 0.537(12) 1 d . . P D 4
H00X H 0.331196 0.779422 0.114629 0.083 Uiso 0.537(12) 1 calc GR . P D 4
H00Y H 0.320172 0.911140 0.066179 0.083 Uiso 0.537(12) 1 calc GR . P D 4
H H 0.308590 0.872132 0.174745 0.083 Uiso 0.537(12) 1 calc GR . P D 4
C1 C 0.3491(4) 1.0505(11) 0.2113(10) 0.086(5) Uani 0.537(12) 1 d . . P D 4
H1A H 0.327631 1.045056 0.243290 0.130 Uiso 0.537(12) 1 calc GR . P D 4
H1B H 0.345335 1.100868 0.149153 0.130 Uiso 0.537(12) 1 calc GR . P D 4
H1C H 0.367124 1.088561 0.259298 0.130 Uiso 0.537(12) 1 calc GR . P D 4
C2 C 0.3672(7) 0.8197(13) 0.0952(12) 0.120(9) Uani 0.463(12) 1 d . . P D 3
H2A H 0.389727 0.780396 0.113276 0.180 Uiso 0.463(12) 1 calc GR . P D 3
H2B H 0.366951 0.860813 0.028704 0.180 Uiso 0.463(12) 1 calc GR . P D 3
H2C H 0.349021 0.756822 0.091389 0.180 Uiso 0.463(12) 1 calc GR . P D 3
H00A H 0.5047(15) 0.450(6) 0.847(4) 0.072(18) Uiso 1 1 d . . . . .
H008 H 0.5340(15) 0.852(6) 0.738(5) 0.075(19) Uiso 1 1 d . . . . .
H00B H 0.5137(14) 0.590(6) 0.850(4) 0.067(16) Uiso 1 1 d . . . . .
C0AA C 0.3834(3) 1.0168(15) 0.1497(11) 0.056(4) Uani 0.463(12) 1 d . . P D 3
H0AA H 0.393088 1.066613 0.208264 0.085 Uiso 0.463(12) 1 calc GR . P D 3
H0AB H 0.370481 1.070396 0.098934 0.085 Uiso 0.463(12) 1 calc GR . P D 3
H0AC H 0.402163 0.976099 0.118752 0.085 Uiso 0.463(12) 1 calc GR . P D 3
C1AA C 0.3229(3) 0.9387(17) 0.1686(11) 0.055(4) Uani 0.463(12) 1 d . . P D 3
H1AA H 0.312001 0.858046 0.154423 0.083 Uiso 0.463(12) 1 calc GR . P D 3
H1AB H 0.316727 0.994179 0.110506 0.083 Uiso 0.463(12) 1 calc GR . P D 3
H1AC H 0.314874 0.974060 0.230396 0.083 Uiso 0.463(12) 1 calc GR . P D 3


_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
N001 C006 1.349(4) . ?
N001 C00C 1.340(4) . ?
N002 H002 0.8600 . ?
N002 C004 1.379(4) . ?
N002 C005 1.378(4) . ?
N003 C00A 1.350(4) . ?
N003 C00E 1.358(4) . ?
C004 C00B 1.406(4) . ?
C004 C00H 1.407(5) . ?
C005 C009 1.404(4) . ?
C005 C00K 1.416(4) . ?
C006 C008 1.495(5) . ?
C006 C00Q 1.397(5) . ?
C007 H007 0.9300 . ?
C007 C00B 1.403(4) . ?
C007 C00F 1.398(5) . ?
C008 C008 1.396(7) 2_656 ?
C008 H008 0.81(6) . ?
C009 C00C 1.483(4) . ?
C009 C00G 1.394(5) . ?
C00A C00P 1.389(5) . ?
C00A C00R 1.505(4) . ?
C00B C00K 1.458(4) . ?
C00C C00D 1.397(4) . ?
C00D H00D 0.9300 . ?
C00D C00L 1.378(5) . ?
C00E C00H 1.481(5) . ?
C00E C00I 1.396(5) . ?
C00F C00M 1.398(5) . ?
C00F C00S 1.545(4) . ?
C00G H00G 0.9300 . ?
C00G C00J 1.414(5) . ?
C00H C00M 1.408(4) . ?
C00I H00I 0.9300 . ?
C00I C00O 1.379(5) . ?
C00J C00N 1.396(5) . ?
C00J C00T 1.532(5) . ?
C00K C00N 1.397(5) . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.378(5) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00P 1.394(5) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00R C00R 1.434(7) 2_656 ?
C00R H00A 1.02(6) . ?
C00R H00B 1.06(6) . ?
C00S C00U 1.500(6) . ?
C00S C00V 1.513(5) . ?
C00S C00W 1.555(6) . ?
C00T C00X 1.480(9) . ?
C00T C00Y 1.507(10) . ?
C00T C1 1.463(12) . ?
C00T C2 1.632(15) . ?
C00T C0AA 1.426(12) . ?
C00T C1AA 1.428(12) . ?
C00U H00C 0.9600 . ?
C00U H00E 0.9600 . ?
C00U H00F 0.9600 . ?
C00V H00H 0.9600 . ?
C00V H00J 0.9600 . ?
C00V H00K 0.9600 . ?
C00W H00R 0.9600 . ?
C00W H00S 0.9600 . ?
C00W H00T 0.9600 . ?
C00X H00U 0.9600 . ?
C00X H00V 0.9600 . ?
C00X H00W 0.9600 . ?
C00Y H00X 0.9600 . ?
C00Y H00Y 0.9600 . ?
C00Y H 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?

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
C00C N001 C006 118.7(3) . . ?
C004 N002 H002 125.5 . . ?
C005 N002 H002 125.5 . . ?
C005 N002 C004 109.0(3) . . ?
C00A N003 C00E 118.0(3) . . ?
N002 C004 C00B 109.3(3) . . ?
N002 C004 C00H 128.2(3) . . ?
C00B C004 C00H 122.5(3) . . ?
N002 C005 C009 128.9(3) . . ?
N002 C005 C00K 109.3(3) . . ?
C009 C005 C00K 121.8(3) . . ?
N001 C006 C008 117.8(3) . . ?
N001 C006 C00Q 121.9(3) . . ?
C00Q C006 C008 120.3(3) . . ?
C00B C007 H007 120.0 . . ?
C00F C007 H007 120.0 . . ?
C00F C007 C00B 120.1(3) . . ?
C006 C008 H008 116(4) . . ?
C008 C008 C006 120.9(4) 2_656 . ?
C008 C008 H008 123(4) 2_656 . ?
C005 C009 C00C 121.2(3) . . ?
C00G C009 C005 116.4(3) . . ?
C00G C009 C00C 122.4(3) . . ?
N003 C00A C00P 121.8(3) . . ?
N003 C00A C00R 119.2(3) . . ?
C00P C00A C00R 118.9(3) . . ?
C004 C00B C00K 106.5(3) . . ?
C007 C00B C004 119.5(3) . . ?
C007 C00B C00K 133.9(3) . . ?
N001 C00C C009 116.7(3) . . ?
N001 C00C C00D 122.2(3) . . ?
C00D C00C C009 121.1(3) . . ?
C00C C00D H00D 120.6 . . ?
C00L C00D C00C 118.8(3) . . ?
C00L C00D H00D 120.6 . . ?
N003 C00E C00H 116.7(3) . . ?
N003 C00E C00I 122.6(3) . . ?
C00I C00E C00H 120.6(3) . . ?
C007 C00F C00M 118.7(3) . . ?
C007 C00F C00S 119.5(3) . . ?
C00M C00F C00S 121.8(3) . . ?
C009 C00G H00G 118.1 . . ?
C009 C00G C00J 123.7(3) . . ?
C00J C00G H00G 118.1 . . ?
C004 C00H C00E 121.4(3) . . ?
C004 C00H C00M 115.6(3) . . ?
C00M C00H C00E 122.8(3) . . ?
C00E C00I H00I 120.4 . . ?
C00O C00I C00E 119.1(3) . . ?
C00O C00I H00I 120.4 . . ?
C00G C00J C00T 120.6(3) . . ?
C00N C00J C00G 117.9(3) . . ?
C00N C00J C00T 121.5(3) . . ?
C005 C00K C00B 105.8(3) . . ?
C00N C00K C005 119.3(3) . . ?
C00N C00K C00B 134.8(3) . . ?
C00D C00L H00L 120.2 . . ?
C00D C00L C00Q 119.6(3) . . ?
C00Q C00L H00L 120.2 . . ?
C00F C00M C00H 123.7(3) . . ?
C00F C00M H00M 118.1 . . ?
C00H C00M H00M 118.1 . . ?
C00J C00N C00K 120.8(3) . . ?
C00J C00N H00N 119.6 . . ?
C00K C00N H00N 119.6 . . ?
C00I C00O H00O 120.8 . . ?
C00I C00O C00P 118.3(3) . . ?
C00P C00O H00O 120.8 . . ?
C00A C00P C00O 120.0(3) . . ?
C00A C00P H00P 120.0 . . ?
C00O C00P H00P 120.0 . . ?
C006 C00Q H00Q 120.6 . . ?
C00L C00Q C006 118.8(3) . . ?
C00L C00Q H00Q 120.6 . . ?
C00A C00R H00A 100(3) . . ?
C00A C00R H00B 110(3) . . ?
C00R C00R C00A 119.5(4) 2_656 . ?
C00R C00R H00A 117(3) 2_656 . ?
C00R C00R H00B 113(3) 2_656 . ?
H00A C00R H00B 94(4) . . ?
C00F C00S C00W 108.7(3) . . ?
C00U C00S C00F 112.5(3) . . ?
C00U C00S C00V 110.2(4) . . ?
C00U C00S C00W 107.5(4) . . ?
C00V C00S C00F 111.1(3) . . ?
C00V C00S C00W 106.6(4) . . ?
C00J C00T C2 102.6(7) . . ?
C00X C00T C00J 115.6(4) . . ?
C00X C00T C00Y 109.7(7) . . ?
C00Y C00T C00J 114.0(5) . . ?
C1 C00T C00J 107.7(6) . . ?
C1 C00T C00X 105.5(8) . . ?
C1 C00T C00Y 103.2(9) . . ?
C0AA C00T C00J 114.5(5) . . ?
C0AA C00T C2 95.5(10) . . ?
C0AA C00T C1AA 121.4(8) . . ?
C1AA C00T C00J 115.0(6) . . ?
C1AA C00T C2 102.3(12) . . ?
C00S C00U H00C 109.5 . . ?
C00S C00U H00E 109.5 . . ?
C00S C00U H00F 109.5 . . ?
H00C C00U H00E 109.5 . . ?
H00C C00U H00F 109.5 . . ?
H00E C00U H00F 109.5 . . ?
C00S C00V H00H 109.5 . . ?
C00S C00V H00J 109.5 . . ?
C00S C00V H00K 109.5 . . ?
H00H C00V H00J 109.5 . . ?
H00H C00V H00K 109.5 . . ?
H00J C00V H00K 109.5 . . ?
C00S C00W H00R 109.5 . . ?
C00S C00W H00S 109.5 . . ?
C00S C00W H00T 109.5 . . ?
H00R C00W H00S 109.5 . . ?
H00R C00W H00T 109.5 . . ?
H00S C00W H00T 109.5 . . ?
C00T C00X H00U 109.5 . . ?
C00T C00X H00V 109.5 . . ?
C00T C00X H00W 109.5 . . ?
H00U C00X H00V 109.5 . . ?
H00U C00X H00W 109.5 . . ?
H00V C00X H00W 109.5 . . ?
C00T C00Y H00X 109.5 . . ?
C00T C00Y H00Y 109.5 . . ?
C00T C00Y H 109.5 . . ?
H00X C00Y H00Y 109.5 . . ?
H00X C00Y H 109.5 . . ?
H00Y C00Y H 109.5 . . ?
C00T C1 H1A 109.5 . . ?
C00T C1 H1B 109.5 . . ?
C00T C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C00T C2 H2A 109.5 . . ?
C00T C2 H2B 109.5 . . ?
C00T C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C00T C0AA H0AA 109.5 . . ?
C00T C0AA H0AB 109.5 . . ?
C00T C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C00T C1AA H1AA 109.5 . . ?
C00T C1AA H1AB 109.5 . . ?
C00T C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.165 0.304 0.644 95.5 3.1 ?
2 0.165 0.696 0.144 95.5 3.1 ?
3 0.335 0.196 0.356 95.5 3.1 ?
4 0.335 0.804 0.856 95.5 3.1 ?
5 0.665 0.196 0.144 95.5 3.1 ?
6 0.665 0.804 0.644 95.5 3.1 ?
7 0.835 0.304 0.856 95.5 3.1 ?
8 0.835 0.696 0.356 95.5 3.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
