# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_exp_206-sr
_database_code_depnum_ccdc_archive 'CCDC 1921822'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2019-06-10 deposited with the CCDC.	2019-08-30 downloaded from the CCDC.
;
_audit_creation_date             2017-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C52 H52 N4), C2 H3 N, C7 H8'
_chemical_formula_sum            'C113 H115 N9'
_chemical_formula_weight         1599.13
_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 0.0181 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      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                   14.3365(2)
_cell_length_b                   16.9978(3)
_cell_length_c                   21.8178(3)
_cell_angle_alpha                99.6885(12)
_cell_angle_beta                 106.9925(12)
_cell_angle_gamma                99.9700(12)
_cell_volume                     4870.73(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21743
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.5320
_cell_measurement_theta_min      4.1370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17184
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         4.104
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  69.00   1.00    5.00    --   34.48  38.00 -60.00   51
  2  ω     72.00  99.00   1.00    5.00    --   34.48  38.00 -60.00   27
  3  ω     73.00 100.00   1.00    5.00    --   34.48  77.00   0.00   27
  4  ω     75.00 104.00   1.00    5.00    --   34.48  38.00  60.00   29
  5  ω     77.00 102.00   1.00    5.00    --   34.48  57.00 120.00   25
  6  ω     77.00 102.00   1.00    5.00    --   34.48  77.00 150.00   25
  7  ω     74.00 101.00   1.00    5.00    --   34.48  77.00-120.00   27
  8  ω     60.00  87.00   1.00    5.00    --   34.48  77.00-150.00   27
  9  ω     19.00  89.00   1.00    5.00    --   34.48  57.00-150.00   70
 10  ω     17.00  63.00   1.00    5.00    --   34.48  77.00-120.00   46
 11  ω      8.00  45.00   1.00    5.00    --   34.48  77.00-150.00   37
 12  ω      8.00  85.00   1.00    5.00    --   34.48  77.00 -60.00   77
 13  ω     72.00 100.00   1.00    5.00    --   34.48  57.00  60.00   28
 14  ω     81.00 107.00   1.00   20.00    --  107.46  77.00 150.00   26
 15  ω    123.00 175.00   1.00   20.00    --  107.46  77.00 120.00   52
 16  ω    141.00 168.00   1.00   20.00    --  107.46  77.00 150.00   27
 17  ω    121.00 167.00   1.00   20.00    --  107.46  77.00  60.00   46
 18  ω    121.00 172.00   1.00   20.00    --  107.46  77.00  30.00   51
 19  ω    116.00 173.00   1.00   20.00    --  107.46  77.00 -30.00   57
 20  ω    122.00 174.00   1.00   20.00    --  107.46  77.00-120.00   52
 21  ω    146.00 173.00   1.00   20.00    --  107.46  77.00-180.00   27
 22  ω    121.00 172.00   1.00   20.00    --  107.46  77.00-150.00   51
 23  ω    123.00 165.00   1.00   20.00    --  107.46  30.00-180.00   42
 24  ω    115.00 175.00   1.00   20.00    --  107.46  77.00 -60.00   60
 25  ω     89.00 115.00   1.00   20.00    --  107.46  61.00-150.00   26
 26  ω     89.00 162.00   1.00   20.00    --  107.46  61.00-180.00   73
 27  ω     87.00 113.00   1.00   20.00    --  107.46  30.00 -90.00   26
 28  ω     89.00 115.00   1.00   20.00    --  107.46  61.00 -60.00   26
 29  ω     89.00 116.00   1.00   20.00    --  107.46  61.00 -30.00   27
 30  ω     89.00 115.00   1.00   20.00    --  107.46  61.00   0.00   26
 31  ω     89.00 115.00   1.00   20.00    --  107.46  61.00  30.00   26
 32  ω     89.00 115.00   1.00   20.00    --  107.46  61.00  60.00   26
 33  ω     89.00 116.00   1.00   20.00    --  107.46  61.00  90.00   27
 34  ω     89.00 115.00   1.00   20.00    --  107.46  61.00 120.00   26
 35  ω     90.00 115.00   1.00   20.00    --  107.46  61.00 150.00   25
 36  ω     86.00 119.00   1.00   20.00    --  107.46  30.00  90.00   33
 37  ω     86.00 113.00   1.00   20.00    --  107.46  30.00 120.00   27
 38  ω     86.00 121.00   1.00   20.00    --  107.46  30.00 150.00   35
 39  ω     81.00 107.00   1.00   20.00    --  107.46  77.00 120.00   26
 40  ω     81.00 175.00   1.00   20.00    --  107.46  77.00  90.00   94
 41  ω     86.00 167.00   1.00   20.00    --  107.46  30.00 -60.00   81
 42  ω     89.00 115.00   1.00   20.00    --  107.46  61.00-120.00   26
 43  ω     89.00 115.00   1.00   20.00    --  107.46  61.00 -90.00   26
 44  ω     81.00 113.00   1.00   20.00    --  107.46  77.00-120.00   32
 45  ω     81.00 107.00   1.00   20.00    --  107.46  77.00-180.00   26
 46  ω     81.00 107.00   1.00   20.00    --  107.46  77.00-150.00   26
 47  ω     86.00 114.00   1.00   20.00    --  107.46  30.00-120.00   28
 48  ω     86.00 112.00   1.00   20.00    --  107.46  30.00-150.00   26
 49  ω     86.00 113.00   1.00   20.00    --  107.46  30.00-180.00   27
 50  ω     81.00 107.00   1.00   20.00    --  107.46  77.00 -90.00   26
 51  ω     81.00 107.00   1.00   20.00    --  107.46  77.00 -60.00   26
 52  ω     81.00 107.00   1.00   20.00    --  107.46  77.00 -30.00   26
 53  ω     81.00 171.00   1.00   20.00    --  107.46  77.00   0.00   90
 54  ω     86.00 118.00   1.00   20.00    --  107.46  30.00 -30.00   32
 55  ω     87.00 113.00   1.00   20.00    --  107.46  30.00  30.00   26
 56  ω     86.00 114.00   1.00   20.00    --  107.46  30.00  60.00   28
 57  ω     81.00 115.00   1.00   20.00    --  107.46  77.00  30.00   34
 58  ω     86.00 114.00   1.00   20.00    --  107.46  30.00   0.00   28
 59  ω     81.00 107.00   1.00   20.00    --  107.46  77.00  60.00   26
 60  ω     21.00  71.00   1.00    5.00    --   34.48  57.00  60.00   50
 61  ω     18.00  61.00   1.00    5.00    --   34.48  57.00 120.00   43
 62  ω     17.00  44.00   1.00    5.00    --   34.48  38.00  60.00   27
 63  ω      8.00  72.00   1.00    5.00    --   34.48  77.00   0.00   64
 64  ω     -1.00  27.00   1.00    5.00    --   34.48  93.00  53.75   28
 65  ω      8.00  74.00   1.00    5.00    --   34.48  77.00 150.00   66
 66  ω     -4.00 104.00   1.00    5.00    --   34.48   0.00   0.00  108
 67  ω     45.00 109.00   1.00   20.00    --  107.46 -94.00  30.00   64
 68  ω     48.00 124.00   1.00   20.00    --  107.46 -61.00  30.00   76
 69  ω    107.00 133.00   1.00   20.00    --  107.46 -77.00-120.00   26
 70  ω     49.00 105.00   1.00   20.00    --  107.46 -94.00-150.00   56
 71  ω     47.00 114.00   1.00   20.00    --  107.46-111.00 -30.00   67
 72  ω     40.00  79.00   1.00   20.00    --  107.46 -77.00-120.00   39
 73  ω     37.00 110.00   1.00   20.00    --  107.46-111.00-180.00   73
 74  ω     23.00  87.00   1.00    5.00    --   34.48-125.00 -30.00   64
 75  ω     24.00  88.00   1.00    5.00    --   34.48-125.00  30.00   64
 76  ω      8.00  73.00   1.00    5.00    --   34.48 -99.00 150.00   65
 77  ω    -32.00  51.00   1.00    5.00    --   34.48 -57.00  30.00   83
 78  ω    -35.00 104.00   1.00    5.00    --   34.48   0.00-150.00  139
 79  ω    -33.00  49.00   1.00    5.00    --   34.48 -57.00-180.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0337577000
_diffrn_orient_matrix_UB_12      0.0093231000
_diffrn_orient_matrix_UB_13      0.0611693000
_diffrn_orient_matrix_UB_21      0.1065923000
_diffrn_orient_matrix_UB_22      0.0493166000
_diffrn_orient_matrix_UB_23      0.0430946000
_diffrn_orient_matrix_UB_31      -0.0294525000
_diffrn_orient_matrix_UB_32      0.0802036000
_diffrn_orient_matrix_UB_33      -0.0127983000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13761
_reflns_number_total             17184
_reflns_odcompleteness_completeness 99.89
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1113
_refine_ls_number_reflns         17184
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0605
_refine_ls_restrained_S_all      1.100
_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)+(0.1088P)²+1.9940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1829
_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. Uiso/Uaniso restraints and constraints
Uanis(C111) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C110) \\sim Ueq,
Uanis(C108) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C106) \\sim Ueq,
Uanis(C109) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), C3(H3A), C5(H5), C8(H8), C10(H10), C14(H14), C15(H15),
 C19(H19), C20(H20), C24(H24), C25(H25), C37(H37), C39(H39), C46(H46), C48(H48),
  N5(H5A), N7(H7), C55(H55), C57(H57), C60(H60), C62(H62), C66(H66), C67(H67),
 C71(H71), C72(H72), C76(H76), C77(H77), C89(H89), C91(H91), C98(H98),
 C100(H100), C109(H109), C108(H108), C107(H107), C106(H106), C105(H105)
3.b Fitted hexagon refined as free rotating group:
 C110(C109,C108,C107,C106,C105)
3.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C82(H82A,H82B,
 H82C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C93(H93A,
 H93B,H93C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C102(H10A,H10B,H10C),
 C103(H10D,H10E,H10F), C104(H10G,H10H,H10I), C113(H11D,H11E,H11F), C111(H11A,
 H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.23574(12) 0.61850(10) 0.30238(8) 0.0193(3) Uani 1 1 d . . . . .
H1 H 0.284032 0.630119 0.339273 0.023 Uiso 1 1 calc R . . . .
N2 N 0.26409(12) 0.70637(10) 0.43361(8) 0.0177(3) Uani 1 1 d . . . . .
N3 N 0.46964(12) 0.68179(10) 0.47701(8) 0.0165(3) Uani 1 1 d . . . . .
H3 H 0.419092 0.665829 0.441169 0.020 Uiso 1 1 calc R . . . .
N4 N 0.43086(12) 0.58369(10) 0.34261(8) 0.0182(3) Uani 1 1 d . . . . .
C1 C 0.23496(15) 0.57242(13) 0.24417(10) 0.0205(4) Uani 1 1 d . . . . .
C2 C 0.30842(15) 0.53349(12) 0.23113(10) 0.0192(4) Uani 1 1 d . . . . .
C3 C 0.28462(15) 0.48876(13) 0.16590(10) 0.0213(4) Uani 1 1 d . . . . .
H3A H 0.330645 0.460929 0.155854 0.026 Uiso 1 1 calc R . . . .
C4 C 0.19599(16) 0.48377(13) 0.11545(10) 0.0245(4) Uani 1 1 d . . . . .
C5 C 0.12583(16) 0.52405(14) 0.13049(10) 0.0263(5) Uani 1 1 d . . . . .
H5 H 0.066438 0.521764 0.097522 0.032 Uiso 1 1 calc R . . . .
C6 C 0.14396(16) 0.56762(14) 0.19440(10) 0.0239(4) Uani 1 1 d . . . . .
C7 C 0.08731(16) 0.61345(13) 0.22549(10) 0.0237(4) Uani 1 1 d . . . . .
C8 C -0.00662(16) 0.63087(14) 0.20324(10) 0.0261(5) Uani 1 1 d . . . . .
H8 H -0.045468 0.612020 0.158983 0.031 Uiso 1 1 calc R . . . .
C9 C -0.04303(16) 0.67622(13) 0.24657(10) 0.0241(4) Uani 1 1 d . . . . .
C10 C 0.01773(15) 0.70296(13) 0.31297(10) 0.0221(4) Uani 1 1 d . . . . .
H10 H -0.006890 0.732343 0.342157 0.026 Uiso 1 1 calc R . . . .
C11 C 0.11332(15) 0.68818(12) 0.33812(10) 0.0198(4) Uani 1 1 d . . . . .
C12 C 0.14719(15) 0.64317(12) 0.29247(10) 0.0200(4) Uani 1 1 d . . . . .
C13 C 0.17230(14) 0.71675(12) 0.40756(10) 0.0185(4) Uani 1 1 d . . . . .
C14 C 0.13811(15) 0.76069(13) 0.45690(10) 0.0212(4) Uani 1 1 d . . . . .
H14 H 0.076699 0.774970 0.449813 0.025 Uiso 1 1 calc R . . . .
C15 C 0.21298(15) 0.77656(12) 0.51483(10) 0.0204(4) Uani 1 1 d . . . . .
H15 H 0.213173 0.803465 0.555694 0.024 Uiso 1 1 calc R . . . .
C16 C 0.29309(14) 0.74350(12) 0.50096(9) 0.0176(4) Uani 1 1 d . . . . .
C17 C 0.38459(14) 0.75138(12) 0.54733(9) 0.0176(4) Uani 1 1 d . . . . .
C18 C 0.46880(14) 0.72563(12) 0.53571(9) 0.0181(4) Uani 1 1 d . . . . .
C19 C 0.56602(15) 0.74050(13) 0.58094(9) 0.0203(4) Uani 1 1 d . . . . .
H19 H 0.587566 0.769237 0.624729 0.024 Uiso 1 1 calc R . . . .
C20 C 0.62416(15) 0.70509(12) 0.54920(9) 0.0197(4) Uani 1 1 d . . . . .
H20 H 0.691742 0.706116 0.567671 0.024 Uiso 1 1 calc R . . . .
C21 C 0.56288(14) 0.66719(12) 0.48393(9) 0.0177(4) Uani 1 1 d . . . . .
C22 C 0.59107(14) 0.61974(12) 0.43460(10) 0.0184(4) Uani 1 1 d . . . . .
C23 C 0.53097(15) 0.58120(12) 0.37168(10) 0.0191(4) Uani 1 1 d . . . . .
C24 C 0.56413(15) 0.53341(13) 0.32374(10) 0.0217(4) Uani 1 1 d . . . . .
H24 H 0.627083 0.522024 0.330846 0.026 Uiso 1 1 calc R . . . .
C25 C 0.48604(15) 0.50893(13) 0.26720(10) 0.0228(4) Uani 1 1 d . . . . .
H25 H 0.484447 0.477489 0.227494 0.027 Uiso 1 1 calc R . . . .
C26 C 0.40450(15) 0.54132(12) 0.28035(9) 0.0186(4) Uani 1 1 d . . . . .
C27 C 0.17649(17) 0.43844(15) 0.04403(10) 0.0280(5) Uani 1 1 d . . . . .
C28 C 0.2551(2) 0.38948(18) 0.03901(12) 0.0415(6) Uani 1 1 d . . . . .
H28A H 0.320215 0.426299 0.053689 0.062 Uiso 1 1 calc GR . . . .
H28B H 0.239368 0.360904 -0.005948 0.062 Uiso 1 1 calc GR . . . .
H28C H 0.254980 0.350513 0.066157 0.062 Uiso 1 1 calc GR . . . .
C29 C 0.07322(19) 0.37803(16) 0.01709(12) 0.0369(6) Uani 1 1 d . . . . .
H29A H 0.069979 0.340571 0.045196 0.055 Uiso 1 1 calc GR . . . .
H29B H 0.063152 0.347844 -0.026590 0.055 Uiso 1 1 calc GR . . . .
H29C H 0.021893 0.407885 0.015793 0.055 Uiso 1 1 calc GR . . . .
C30 C 0.1786(2) 0.50173(17) 0.00220(11) 0.0395(6) Uani 1 1 d . . . . .
H30A H 0.130820 0.533659 0.006348 0.059 Uiso 1 1 calc GR . . . .
H30B H 0.161876 0.474075 -0.043113 0.059 Uiso 1 1 calc GR . . . .
H30C H 0.244611 0.537278 0.017034 0.059 Uiso 1 1 calc GR . . . .
C31 C -0.14806(16) 0.69406(15) 0.22425(10) 0.0274(5) Uani 1 1 d . . . . .
C32 C -0.21989(18) 0.63457(17) 0.24485(12) 0.0359(6) Uani 1 1 d . . . . .
H32A H -0.226739 0.579347 0.221975 0.054 Uiso 1 1 calc GR . . . .
H32B H -0.284364 0.647706 0.233974 0.054 Uiso 1 1 calc GR . . . .
H32C H -0.193575 0.639392 0.291492 0.054 Uiso 1 1 calc GR . . . .
C33 C -0.18820(18) 0.68273(18) 0.14947(11) 0.0369(6) Uani 1 1 d . . . . .
H33A H -0.139267 0.714129 0.135441 0.055 Uiso 1 1 calc GR . . . .
H33B H -0.249183 0.701271 0.137469 0.055 Uiso 1 1 calc GR . . . .
H33C H -0.201358 0.625683 0.128557 0.055 Uiso 1 1 calc GR . . . .
C34 C -0.1458(2) 0.78176(16) 0.25620(12) 0.0387(6) Uani 1 1 d . . . . .
H34A H -0.124668 0.789097 0.303208 0.058 Uiso 1 1 calc GR . . . .
H34B H -0.211664 0.791643 0.240793 0.058 Uiso 1 1 calc GR . . . .
H34C H -0.099592 0.819711 0.244684 0.058 Uiso 1 1 calc GR . . . .
C35 C 0.39855(14) 0.79129(13) 0.61738(9) 0.0195(4) Uani 1 1 d . . . . .
C36 C 0.36586(15) 0.74296(13) 0.65715(10) 0.0228(4) Uani 1 1 d . . . . .
C37 C 0.37557(16) 0.78107(15) 0.72095(11) 0.0280(5) Uani 1 1 d . . . . .
H37 H 0.354870 0.749559 0.747640 0.034 Uiso 1 1 calc R . . . .
C38 C 0.41557(16) 0.86546(16) 0.74621(11) 0.0305(5) Uani 1 1 d . . . . .
C39 C 0.44652(15) 0.91141(14) 0.70571(11) 0.0282(5) Uani 1 1 d . . . . .
H39 H 0.473133 0.967626 0.721903 0.034 Uiso 1 1 calc R . . . .
C40 C 0.43887(14) 0.87579(13) 0.64160(10) 0.0217(4) Uani 1 1 d . . . . .
C41 C 0.32125(19) 0.65221(14) 0.63183(11) 0.0318(5) Uani 1 1 d . . . . .
H41A H 0.258433 0.642946 0.597118 0.048 Uiso 1 1 calc GR . . . .
H41B H 0.310352 0.628951 0.667039 0.048 Uiso 1 1 calc GR . . . .
H41C H 0.366475 0.626754 0.615174 0.048 Uiso 1 1 calc GR . . . .
C42 C 0.4250(2) 0.9047(2) 0.81588(12) 0.0475(8) Uani 1 1 d . . . . .
H42A H 0.363301 0.885801 0.823655 0.071 Uiso 1 1 calc GR . . . .
H42B H 0.438934 0.963311 0.821978 0.071 Uiso 1 1 calc GR . . . .
H42C H 0.478712 0.889869 0.846293 0.071 Uiso 1 1 calc GR . . . .
C43 C 0.47200(17) 0.92791(14) 0.59906(11) 0.0276(5) Uani 1 1 d . . . . .
H43A H 0.530367 0.914225 0.591210 0.041 Uiso 1 1 calc GR . . . .
H43B H 0.487843 0.984838 0.621015 0.041 Uiso 1 1 calc GR . . . .
H43C H 0.418929 0.917951 0.557804 0.041 Uiso 1 1 calc GR . . . .
C44 C 0.69857(14) 0.61406(12) 0.45550(9) 0.0182(4) Uani 1 1 d . . . . .
C45 C 0.72846(15) 0.55626(12) 0.49103(9) 0.0195(4) Uani 1 1 d . . . . .
C46 C 0.82980(15) 0.55415(13) 0.51140(10) 0.0222(4) Uani 1 1 d . . . . .
H46 H 0.850019 0.515874 0.535070 0.027 Uiso 1 1 calc R . . . .
C47 C 0.90095(15) 0.60777(13) 0.49715(10) 0.0240(4) Uani 1 1 d . . . . .
C48 C 0.86866(15) 0.66312(13) 0.46015(10) 0.0233(4) Uani 1 1 d . . . . .
H48 H 0.915282 0.698011 0.448964 0.028 Uiso 1 1 calc R . . . .
C49 C 0.76924(15) 0.66775(12) 0.43953(9) 0.0198(4) Uani 1 1 d . . . . .
C50 C 0.65357(16) 0.49682(13) 0.50769(11) 0.0250(4) Uani 1 1 d . . . . .
H50A H 0.630154 0.526199 0.539513 0.037 Uiso 1 1 calc GR . . . .
H50B H 0.685158 0.456536 0.525653 0.037 Uiso 1 1 calc GR . . . .
H50C H 0.597795 0.469957 0.468497 0.037 Uiso 1 1 calc GR . . . .
C51 C 1.01121(17) 0.60917(16) 0.52299(13) 0.0353(5) Uani 1 1 d . . . . .
H51A H 1.037328 0.603882 0.487076 0.053 Uiso 1 1 calc GR . . . .
H51B H 1.019893 0.564373 0.543962 0.053 Uiso 1 1 calc GR . . . .
H51C H 1.046524 0.660153 0.554356 0.053 Uiso 1 1 calc GR . . . .
C52 C 0.73783(16) 0.73057(13) 0.40111(10) 0.0248(4) Uani 1 1 d . . . . .
H52A H 0.692705 0.702866 0.357764 0.037 Uiso 1 1 calc GR . . . .
H52B H 0.796100 0.764644 0.397728 0.037 Uiso 1 1 calc GR . . . .
H52C H 0.704759 0.764041 0.423472 0.037 Uiso 1 1 calc GR . . . .
N5 N 0.27755(13) 0.01170(10) 0.19700(8) 0.0208(4) Uani 1 1 d . . . . .
H5A H 0.255218 0.034613 0.226219 0.025 Uiso 1 1 calc R . . . .
N6 N 0.17757(13) 0.14473(11) 0.20614(8) 0.0236(4) Uani 1 1 d . . . . .
N7 N 0.17414(13) 0.12324(10) 0.33698(8) 0.0205(4) Uani 1 1 d . . . . .
H7 H 0.195998 0.100114 0.307576 0.025 Uiso 1 1 calc R . . . .
N8 N 0.27158(12) -0.01524(10) 0.32277(8) 0.0198(3) Uani 1 1 d . . . . .
C53 C 0.27408(15) 0.03457(13) 0.13915(10) 0.0218(4) Uani 1 1 d . . . . .
C54 C 0.23392(16) 0.09627(14) 0.11345(10) 0.0253(4) Uani 1 1 d . . . . .
C55 C 0.24433(17) 0.10586(14) 0.05276(11) 0.0280(5) Uani 1 1 d . . . . .
H55 H 0.219177 0.146781 0.034704 0.034 Uiso 1 1 calc R . . . .
C56 C 0.29012(17) 0.05763(14) 0.01819(11) 0.0278(5) Uani 1 1 d . . . . .
C57 C 0.32711(16) -0.00424(14) 0.04484(11) 0.0260(5) Uani 1 1 d . . . . .
H57 H 0.357156 -0.037717 0.022338 0.031 Uiso 1 1 calc R . . . .
C58 C 0.31942(15) -0.01621(13) 0.10467(10) 0.0219(4) Uani 1 1 d . . . . .
C59 C 0.35006(15) -0.07316(13) 0.14487(10) 0.0211(4) Uani 1 1 d . . . . .
C60 C 0.39712(15) -0.13713(13) 0.13719(10) 0.0229(4) Uani 1 1 d . . . . .
H60 H 0.414998 -0.150293 0.099715 0.027 Uiso 1 1 calc R . . . .
C61 C 0.41764(15) -0.18178(13) 0.18577(10) 0.0229(4) Uani 1 1 d . . . . .
C62 C 0.38816(15) -0.16090(13) 0.24097(10) 0.0212(4) Uani 1 1 d . . . . .
H62 H 0.401430 -0.190927 0.273117 0.025 Uiso 1 1 calc R . . . .
C63 C 0.33971(14) -0.09718(12) 0.25043(10) 0.0200(4) Uani 1 1 d . . . . .
C64 C 0.32201(14) -0.05319(12) 0.20111(10) 0.0199(4) Uani 1 1 d . . . . .
C65 C 0.31128(14) -0.07844(12) 0.30873(10) 0.0197(4) Uani 1 1 d . . . . .
C66 C 0.32417(15) -0.12522(13) 0.35971(10) 0.0218(4) Uani 1 1 d . . . . .
H66 H 0.349042 -0.172242 0.359825 0.026 Uiso 1 1 calc R . . . .
C67 C 0.29309(15) -0.08702(13) 0.40629(10) 0.0225(4) Uani 1 1 d . . . . .
H67 H 0.292921 -0.101965 0.445363 0.027 Uiso 1 1 calc R . . . .
C68 C 0.25971(15) -0.01774(12) 0.38381(10) 0.0203(4) Uani 1 1 d . . . . .
C69 C 0.22093(15) 0.03604(13) 0.41785(10) 0.0206(4) Uani 1 1 d . . . . .
C70 C 0.18106(15) 0.10178(13) 0.39582(10) 0.0207(4) Uani 1 1 d . . . . .
C71 C 0.13788(15) 0.15493(13) 0.42944(10) 0.0218(4) Uani 1 1 d . . . . .
H71 H 0.132248 0.154893 0.470829 0.026 Uiso 1 1 calc R . . . .
C72 C 0.10517(15) 0.20739(13) 0.39013(10) 0.0219(4) Uani 1 1 d . . . . .
H72 H 0.073974 0.248940 0.400506 0.026 Uiso 1 1 calc R . . . .
C73 C 0.12745(14) 0.18671(12) 0.33194(10) 0.0204(4) Uani 1 1 d . . . . .
C74 C 0.10431(15) 0.22461(13) 0.27732(10) 0.0220(4) Uani 1 1 d . . . . .
C75 C 0.12614(16) 0.20441(13) 0.22015(11) 0.0250(4) Uani 1 1 d . . . . .
C76 C 0.1004(2) 0.24381(15) 0.16556(11) 0.0338(5) Uani 1 1 d . . . . .
H76 H 0.065982 0.285411 0.162628 0.041 Uiso 1 1 calc R . . . .
C77 C 0.1359(2) 0.20849(16) 0.11992(12) 0.0365(6) Uani 1 1 d . . . . .
H77 H 0.130771 0.220799 0.079284 0.044 Uiso 1 1 calc R . . . .
C78 C 0.18400(17) 0.14721(14) 0.14673(11) 0.0268(5) Uani 1 1 d . . . . .
C79 C 0.2996(2) 0.06948(17) -0.04816(12) 0.0352(5) Uani 1 1 d . . . . .
C80 C 0.2641(2) 0.14496(18) -0.06670(13) 0.0404(6) Uani 1 1 d . . . . .
H80A H 0.194718 0.138588 -0.070294 0.061 Uiso 1 1 calc GR . . . .
H80B H 0.271835 0.150335 -0.108159 0.061 Uiso 1 1 calc GR . . . .
H80C H 0.303524 0.193227 -0.033278 0.061 Uiso 1 1 calc GR . . . .
C81 C 0.4089(2) 0.0797(2) -0.04488(15) 0.0478(7) Uani 1 1 d . . . . .
H81A H 0.449639 0.127025 -0.010889 0.072 Uiso 1 1 calc GR . . . .
H81B H 0.414643 0.086748 -0.086478 0.072 Uiso 1 1 calc GR . . . .
H81C H 0.431303 0.031700 -0.035203 0.072 Uiso 1 1 calc GR . . . .
C82 C 0.2362(3) -0.00716(19) -0.10247(12) 0.0487(7) Uani 1 1 d . . . . .
H82A H 0.260013 -0.054464 -0.092458 0.073 Uiso 1 1 calc GR . . . .
H82B H 0.241759 0.000047 -0.144064 0.073 Uiso 1 1 calc GR . . . .
H82C H 0.167198 -0.014874 -0.104757 0.073 Uiso 1 1 calc GR . . . .
C83 C 0.46534(17) -0.25503(14) 0.17660(11) 0.0273(5) Uani 1 1 d . . . . .
C84 C 0.55206(19) -0.23453(16) 0.14961(13) 0.0363(6) Uani 1 1 d . . . . .
H84A H 0.526785 -0.222598 0.107187 0.055 Uiso 1 1 calc GR . . . .
H84B H 0.582018 -0.280614 0.145453 0.055 Uiso 1 1 calc GR . . . .
H84C H 0.601557 -0.187576 0.179314 0.055 Uiso 1 1 calc GR . . . .
C85 C 0.3842(2) -0.32739(15) 0.12631(13) 0.0374(6) Uani 1 1 d . . . . .
H85A H 0.331060 -0.342738 0.143535 0.056 Uiso 1 1 calc GR . . . .
H85B H 0.413258 -0.373276 0.118258 0.056 Uiso 1 1 calc GR . . . .
H85C H 0.357798 -0.311244 0.085812 0.056 Uiso 1 1 calc GR . . . .
C86 C 0.5067(2) -0.28135(16) 0.24077(12) 0.0358(5) Uani 1 1 d . . . . .
H86A H 0.554941 -0.235737 0.273047 0.054 Uiso 1 1 calc GR . . . .
H86B H 0.538321 -0.325620 0.232989 0.054 Uiso 1 1 calc GR . . . .
H86C H 0.452691 -0.299242 0.256648 0.054 Uiso 1 1 calc GR . . . .
C87 C 0.21470(16) 0.02348(12) 0.48290(10) 0.0215(4) Uani 1 1 d . . . . .
C88 C 0.29542(17) 0.06020(13) 0.54076(11) 0.0247(4) Uani 1 1 d . . . . .
C89 C 0.28638(18) 0.04698(15) 0.60039(11) 0.0293(5) Uani 1 1 d . . . . .
H89 H 0.339016 0.072108 0.639317 0.035 Uiso 1 1 calc R . . . .
C90 C 0.20049(19) -0.00288(16) 0.60294(12) 0.0335(5) Uani 1 1 d . . . . .
C91 C 0.12230(18) -0.03948(14) 0.54496(12) 0.0314(5) Uani 1 1 d . . . . .
H91 H 0.064785 -0.072975 0.546480 0.038 Uiso 1 1 calc R . . . .
C92 C 0.12735(16) -0.02755(13) 0.48439(11) 0.0258(5) Uani 1 1 d . . . . .
C93 C 0.39196(16) 0.11147(14) 0.53915(10) 0.0272(5) Uani 1 1 d . . . . .
H93A H 0.429552 0.075961 0.523532 0.041 Uiso 1 1 calc GR . . . .
H93B H 0.431057 0.143339 0.582732 0.041 Uiso 1 1 calc GR . . . .
H93C H 0.376425 0.147578 0.510179 0.041 Uiso 1 1 calc GR . . . .
C94 C 0.1935(2) -0.0168(2) 0.66850(14) 0.0502(7) Uani 1 1 d . . . . .
H94A H 0.210253 0.035235 0.699254 0.075 Uiso 1 1 calc GR . . . .
H94B H 0.239476 -0.049068 0.685246 0.075 Uiso 1 1 calc GR . . . .
H94C H 0.126360 -0.045226 0.662501 0.075 Uiso 1 1 calc GR . . . .
C95 C 0.04221(17) -0.06917(14) 0.42144(12) 0.0306(5) Uani 1 1 d . . . . .
H95A H 0.018692 -0.028429 0.399445 0.046 Uiso 1 1 calc GR . . . .
H95B H -0.011583 -0.100498 0.431451 0.046 Uiso 1 1 calc GR . . . .
H95C H 0.065298 -0.105094 0.393307 0.046 Uiso 1 1 calc GR . . . .
C96 C 0.05158(16) 0.29267(13) 0.28545(10) 0.0222(4) Uani 1 1 d . . . . .
C97 C 0.10705(16) 0.37466(13) 0.30671(10) 0.0242(4) Uani 1 1 d . . . . .
C98 C 0.05787(18) 0.43642(14) 0.31797(11) 0.0283(5) Uani 1 1 d . . . . .
H98 H 0.094530 0.490731 0.332063 0.034 Uiso 1 1 calc R . . . .
C99 C -0.04403(19) 0.41980(15) 0.30892(12) 0.0327(5) Uani 1 1 d . . . . .
C100 C -0.09752(18) 0.33817(15) 0.28685(12) 0.0321(5) Uani 1 1 d . . . . .
H100 H -0.165990 0.325967 0.280349 0.039 Uiso 1 1 calc R . . . .
C101 C -0.05206(17) 0.27432(14) 0.27420(11) 0.0275(5) Uani 1 1 d . . . . .
C102 C 0.21765(17) 0.39621(14) 0.31720(12) 0.0304(5) Uani 1 1 d . . . . .
H10A H 0.250492 0.363307 0.344214 0.046 Uiso 1 1 calc GR . . . .
H10B H 0.244885 0.453259 0.338696 0.046 Uiso 1 1 calc GR . . . .
H10C H 0.228216 0.385815 0.275404 0.046 Uiso 1 1 calc GR . . . .
C103 C -0.0953(2) 0.48753(17) 0.32281(16) 0.0459(7) Uani 1 1 d . . . . .
H10D H -0.092358 0.497346 0.368048 0.069 Uiso 1 1 calc GR . . . .
H10E H -0.164180 0.471717 0.294704 0.069 Uiso 1 1 calc GR . . . .
H10F H -0.062148 0.536730 0.314526 0.069 Uiso 1 1 calc GR . . . .
C104 C -0.11469(19) 0.18721(16) 0.24700(15) 0.0409(6) Uani 1 1 d . . . . .
H10G H -0.119138 0.169294 0.201883 0.061 Uiso 1 1 calc GR . . . .
H10H H -0.180812 0.185092 0.249486 0.061 Uiso 1 1 calc GR . . . .
H10I H -0.083925 0.151903 0.272361 0.061 Uiso 1 1 calc GR . . . .
N9 N 0.4364(2) 0.3029(2) 0.14186(15) 0.0657(8) Uani 1 1 d . . . . .
C112 C 0.4208(2) 0.29445(18) 0.18843(14) 0.0435(6) Uani 1 1 d . . . . .
C113 C 0.4004(2) 0.2841(2) 0.24775(15) 0.0472(7) Uani 1 1 d . . . . .
H11D H 0.333411 0.289339 0.243711 0.071 Uiso 1 1 calc GR . . . .
H11E H 0.447364 0.325438 0.284565 0.071 Uiso 1 1 calc GR . . . .
H11F H 0.406937 0.230708 0.254547 0.071 Uiso 1 1 calc GR . . . .
C110 C 0.0346(2) -0.0887(2) 0.16728(17) 0.1053(17) Uani 1 1 d . U . . .
C109 C 0.0732(2) -0.1546(2) 0.18421(18) 0.0941(14) Uani 1 1 d G U . . .
H109 H 0.078238 -0.165945 0.225142 0.113 Uiso 1 1 calc R . . . .
C108 C 0.1042(2) -0.2036(2) 0.1399(3) 0.141(2) Uani 1 1 d G U . . .
H108 H 0.130022 -0.247699 0.151274 0.169 Uiso 1 1 calc R . . . .
C107 C 0.0967(3) -0.1867(3) 0.0788(2) 0.158(3) Uani 1 1 d G U . . .
H107 H 0.117416 -0.219434 0.049156 0.189 Uiso 1 1 calc R . . . .
C106 C 0.0581(3) -0.1207(3) 0.06184(15) 0.121(2) Uani 1 1 d G U . . .
H106 H 0.053026 -0.109415 0.020907 0.146 Uiso 1 1 calc R . . . .
C105 C 0.0271(2) -0.0718(2) 0.10610(19) 0.1011(16) Uani 1 1 d G U . . .
H105 H 0.001242 -0.027661 0.094774 0.121 Uiso 1 1 calc R . . . .
C111 C 0.0080(5) -0.0406(4) 0.2136(3) 0.135(2) Uani 1 1 d . U . . .
H11A H -0.062660 -0.058612 0.205661 0.203 Uiso 1 1 calc GR . . . .
H11B H 0.023336 0.015607 0.210775 0.203 Uiso 1 1 calc GR . . . .
H11C H 0.044727 -0.045365 0.256815 0.203 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.371(3) . ?
N1 C12 1.374(3) . ?
N2 C13 1.328(3) . ?
N2 C16 1.404(2) . ?
N3 C18 1.373(2) . ?
N3 C21 1.371(3) . ?
N4 C23 1.401(3) . ?
N4 C26 1.335(2) . ?
C1 C2 1.407(3) . ?
C1 C6 1.412(3) . ?
C2 C3 1.408(3) . ?
C2 C26 1.446(3) . ?
C3 C4 1.395(3) . ?
C4 C5 1.394(3) . ?
C4 C27 1.538(3) . ?
C5 C6 1.391(3) . ?
C6 C7 1.446(3) . ?
C7 C8 1.393(3) . ?
C7 C12 1.413(3) . ?
C8 C9 1.394(3) . ?
C9 C10 1.403(3) . ?
C9 C31 1.541(3) . ?
C10 C11 1.403(3) . ?
C11 C12 1.403(3) . ?
C11 C13 1.452(3) . ?
C13 C14 1.457(3) . ?
C14 C15 1.347(3) . ?
C15 C16 1.448(3) . ?
C16 C17 1.371(3) . ?
C17 C18 1.428(3) . ?
C17 C35 1.504(2) . ?
C18 C19 1.404(3) . ?
C19 C20 1.381(3) . ?
C20 C21 1.407(3) . ?
C21 C22 1.431(3) . ?
C22 C23 1.366(3) . ?
C22 C44 1.499(3) . ?
C23 C24 1.455(3) . ?
C24 C25 1.344(3) . ?
C25 C26 1.455(3) . ?
C27 C28 1.530(3) . ?
C27 C29 1.534(3) . ?
C27 C30 1.525(4) . ?
C31 C32 1.532(4) . ?
C31 C33 1.529(3) . ?
C31 C34 1.526(3) . ?
C35 C36 1.411(3) . ?
C35 C40 1.398(3) . ?
C36 C37 1.389(3) . ?
C36 C41 1.503(3) . ?
C37 C38 1.398(3) . ?
C38 C39 1.389(3) . ?
C38 C42 1.510(3) . ?
C39 C40 1.392(3) . ?
C40 C43 1.503(3) . ?
C44 C45 1.399(3) . ?
C44 C49 1.405(3) . ?
C45 C46 1.398(3) . ?
C45 C50 1.511(3) . ?
C46 C47 1.388(3) . ?
C47 C48 1.392(3) . ?
C47 C51 1.510(3) . ?
C48 C49 1.384(3) . ?
C49 C52 1.514(3) . ?
N5 C53 1.372(3) . ?
N5 C64 1.369(3) . ?
N6 C75 1.397(3) . ?
N6 C78 1.333(3) . ?
N7 C70 1.373(3) . ?
N7 C73 1.368(3) . ?
N8 C65 1.332(3) . ?
N8 C68 1.398(3) . ?
C53 C54 1.401(3) . ?
C53 C58 1.412(3) . ?
C54 C55 1.408(3) . ?
C54 C78 1.448(3) . ?
C55 C56 1.393(3) . ?
C56 C57 1.394(3) . ?
C56 C79 1.536(3) . ?
C57 C58 1.387(3) . ?
C58 C59 1.452(3) . ?
C59 C60 1.387(3) . ?
C59 C64 1.406(3) . ?
C60 C61 1.397(3) . ?
C61 C62 1.400(3) . ?
C61 C83 1.532(3) . ?
C62 C63 1.403(3) . ?
C63 C64 1.399(3) . ?
C63 C65 1.448(3) . ?
C65 C66 1.460(3) . ?
C66 C67 1.340(3) . ?
C67 C68 1.452(3) . ?
C68 C69 1.373(3) . ?
C69 C70 1.431(3) . ?
C69 C87 1.496(3) . ?
C70 C71 1.405(3) . ?
C71 C72 1.385(3) . ?
C72 C73 1.401(3) . ?
C73 C74 1.431(3) . ?
C74 C75 1.376(3) . ?
C74 C96 1.501(3) . ?
C75 C76 1.449(3) . ?
C76 C77 1.346(3) . ?
C77 C78 1.456(3) . ?
C79 C80 1.533(4) . ?
C79 C81 1.526(4) . ?
C79 C82 1.539(4) . ?
C83 C84 1.537(3) . ?
C83 C85 1.541(3) . ?
C83 C86 1.526(3) . ?
C87 C88 1.398(3) . ?
C87 C92 1.407(3) . ?
C88 C89 1.395(3) . ?
C88 C93 1.516(3) . ?
C89 C90 1.390(4) . ?
C90 C91 1.382(4) . ?
C90 C94 1.517(3) . ?
C91 C92 1.391(3) . ?
C92 C95 1.507(3) . ?
C96 C97 1.405(3) . ?
C96 C101 1.402(3) . ?
C97 C98 1.389(3) . ?
C97 C102 1.503(3) . ?
C98 C99 1.387(3) . ?
C99 C100 1.391(4) . ?
C99 C103 1.505(3) . ?
C100 C101 1.389(3) . ?
C101 C104 1.511(3) . ?
N9 C112 1.129(4) . ?
C112 C113 1.439(4) . ?
C110 C109 1.3900 . ?
C110 C105 1.3900 . ?
C110 C111 1.375(7) . ?
C109 C108 1.3900 . ?
C108 C107 1.3900 . ?
C107 C106 1.3900 . ?
C106 C105 1.3900 . ?

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
C1 N1 C12 109.26(16) . . ?
C13 N2 C16 105.21(16) . . ?
C21 N3 C18 110.05(16) . . ?
C26 N4 C23 105.19(16) . . ?
N1 C1 C2 129.21(19) . . ?
N1 C1 C6 109.06(18) . . ?
C2 C1 C6 121.73(18) . . ?
C1 C2 C3 115.82(18) . . ?
C1 C2 C26 122.73(18) . . ?
C3 C2 C26 121.40(18) . . ?
C4 C3 C2 123.80(19) . . ?
C3 C4 C27 121.72(19) . . ?
C5 C4 C3 118.37(19) . . ?
C5 C4 C27 119.86(19) . . ?
C6 C5 C4 120.5(2) . . ?
C1 C6 C7 106.41(18) . . ?
C5 C6 C1 119.74(19) . . ?
C5 C6 C7 133.8(2) . . ?
C8 C7 C6 134.03(19) . . ?
C8 C7 C12 119.76(19) . . ?
C12 C7 C6 106.21(18) . . ?
C7 C8 C9 120.73(19) . . ?
C8 C9 C10 117.74(19) . . ?
C8 C9 C31 122.18(18) . . ?
C10 C9 C31 120.03(18) . . ?
C9 C10 C11 124.12(19) . . ?
C10 C11 C13 121.57(18) . . ?
C12 C11 C10 116.02(18) . . ?
C12 C11 C13 122.40(18) . . ?
N1 C12 C7 109.05(17) . . ?
N1 C12 C11 129.32(18) . . ?
C11 C12 C7 121.60(19) . . ?
N2 C13 C11 124.03(18) . . ?
N2 C13 C14 111.93(17) . . ?
C11 C13 C14 124.04(18) . . ?
C15 C14 C13 106.45(18) . . ?
C14 C15 C16 106.49(17) . . ?
N2 C16 C15 109.92(17) . . ?
C17 C16 N2 126.19(18) . . ?
C17 C16 C15 123.83(18) . . ?
C16 C17 C18 126.36(18) . . ?
C16 C17 C35 117.30(17) . . ?
C18 C17 C35 116.33(17) . . ?
N3 C18 C17 125.86(18) . . ?
N3 C18 C19 106.88(17) . . ?
C19 C18 C17 127.26(18) . . ?
C20 C19 C18 108.22(17) . . ?
C19 C20 C21 107.77(17) . . ?
N3 C21 C20 107.07(16) . . ?
N3 C21 C22 126.24(17) . . ?
C20 C21 C22 126.65(18) . . ?
C21 C22 C44 115.01(16) . . ?
C23 C22 C21 126.75(18) . . ?
C23 C22 C44 118.23(17) . . ?
N4 C23 C24 109.74(16) . . ?
C22 C23 N4 126.09(18) . . ?
C22 C23 C24 124.13(18) . . ?
C25 C24 C23 106.64(18) . . ?
C24 C25 C26 106.48(17) . . ?
N4 C26 C2 123.59(18) . . ?
N4 C26 C25 111.94(17) . . ?
C2 C26 C25 124.35(17) . . ?
C28 C27 C4 111.92(18) . . ?
C28 C27 C29 107.8(2) . . ?
C29 C27 C4 109.97(19) . . ?
C30 C27 C4 108.49(19) . . ?
C30 C27 C28 109.3(2) . . ?
C30 C27 C29 109.3(2) . . ?
C32 C31 C9 108.80(19) . . ?
C33 C31 C9 111.16(18) . . ?
C33 C31 C32 108.9(2) . . ?
C34 C31 C9 111.14(19) . . ?
C34 C31 C32 108.6(2) . . ?
C34 C31 C33 108.2(2) . . ?
C36 C35 C17 119.02(18) . . ?
C40 C35 C17 120.31(18) . . ?
C40 C35 C36 120.59(18) . . ?
C35 C36 C41 121.45(18) . . ?
C37 C36 C35 118.5(2) . . ?
C37 C36 C41 120.0(2) . . ?
C36 C37 C38 121.9(2) . . ?
C37 C38 C42 120.3(2) . . ?
C39 C38 C37 118.21(19) . . ?
C39 C38 C42 121.5(2) . . ?
C38 C39 C40 121.9(2) . . ?
C35 C40 C43 120.87(18) . . ?
C39 C40 C35 118.9(2) . . ?
C39 C40 C43 120.3(2) . . ?
C45 C44 C22 120.34(17) . . ?
C45 C44 C49 120.25(18) . . ?
C49 C44 C22 119.40(18) . . ?
C44 C45 C50 121.25(18) . . ?
C46 C45 C44 118.90(18) . . ?
C46 C45 C50 119.86(19) . . ?
C47 C46 C45 121.6(2) . . ?
C46 C47 C48 118.25(19) . . ?
C46 C47 C51 121.5(2) . . ?
C48 C47 C51 120.2(2) . . ?
C49 C48 C47 121.96(19) . . ?
C44 C49 C52 120.75(18) . . ?
C48 C49 C44 118.98(19) . . ?
C48 C49 C52 120.26(18) . . ?
C64 N5 C53 109.59(17) . . ?
C78 N6 C75 105.59(18) . . ?
C73 N7 C70 110.16(17) . . ?
C65 N8 C68 105.09(17) . . ?
N5 C53 C54 129.81(19) . . ?
N5 C53 C58 108.82(18) . . ?
C54 C53 C58 121.37(19) . . ?
C53 C54 C55 116.09(19) . . ?
C53 C54 C78 122.41(19) . . ?
C55 C54 C78 121.5(2) . . ?
C56 C55 C54 123.8(2) . . ?
C55 C56 C57 118.2(2) . . ?
C55 C56 C79 122.4(2) . . ?
C57 C56 C79 119.4(2) . . ?
C58 C57 C56 120.5(2) . . ?
C53 C58 C59 106.17(18) . . ?
C57 C58 C53 120.0(2) . . ?
C57 C58 C59 133.8(2) . . ?
C60 C59 C58 133.25(19) . . ?
C60 C59 C64 120.45(19) . . ?
C64 C59 C58 106.30(18) . . ?
C59 C60 C61 119.97(19) . . ?
C60 C61 C62 118.3(2) . . ?
C60 C61 C83 120.58(18) . . ?
C62 C61 C83 121.03(19) . . ?
C61 C62 C63 123.6(2) . . ?
C62 C63 C65 120.98(19) . . ?
C64 C63 C62 116.25(18) . . ?
C64 C63 C65 122.77(19) . . ?
N5 C64 C59 109.11(18) . . ?
N5 C64 C63 129.46(19) . . ?
C63 C64 C59 121.43(19) . . ?
N8 C65 C63 123.78(19) . . ?
N8 C65 C66 111.81(18) . . ?
C63 C65 C66 124.39(19) . . ?
C67 C66 C65 106.46(19) . . ?
C66 C67 C68 106.55(18) . . ?
N8 C68 C67 110.07(17) . . ?
C69 C68 N8 125.75(19) . . ?
C69 C68 C67 124.17(19) . . ?
C68 C69 C70 126.22(19) . . ?
C68 C69 C87 117.88(19) . . ?
C70 C69 C87 115.84(18) . . ?
N7 C70 C69 126.85(18) . . ?
N7 C70 C71 106.78(18) . . ?
C71 C70 C69 126.33(19) . . ?
C72 C71 C70 108.01(18) . . ?
C71 C72 C73 107.82(19) . . ?
N7 C73 C72 107.23(18) . . ?
N7 C73 C74 126.70(18) . . ?
C72 C73 C74 126.07(19) . . ?
C73 C74 C96 114.84(18) . . ?
C75 C74 C73 126.2(2) . . ?
C75 C74 C96 119.01(19) . . ?
N6 C75 C76 109.72(19) . . ?
C74 C75 N6 125.8(2) . . ?
C74 C75 C76 124.4(2) . . ?
C77 C76 C75 106.7(2) . . ?
C76 C77 C78 106.5(2) . . ?
N6 C78 C54 124.3(2) . . ?
N6 C78 C77 111.54(19) . . ?
C54 C78 C77 124.2(2) . . ?
C56 C79 C82 109.2(2) . . ?
C80 C79 C56 112.2(2) . . ?
C80 C79 C82 108.8(2) . . ?
C81 C79 C56 109.6(2) . . ?
C81 C79 C80 108.6(2) . . ?
C81 C79 C82 108.4(2) . . ?
C61 C83 C84 110.89(18) . . ?
C61 C83 C85 108.03(19) . . ?
C84 C83 C85 108.5(2) . . ?
C86 C83 C61 112.52(18) . . ?
C86 C83 C84 107.8(2) . . ?
C86 C83 C85 109.0(2) . . ?
C88 C87 C69 120.36(18) . . ?
C88 C87 C92 120.9(2) . . ?
C92 C87 C69 118.75(19) . . ?
C87 C88 C93 121.19(19) . . ?
C89 C88 C87 118.5(2) . . ?
C89 C88 C93 120.3(2) . . ?
C90 C89 C88 121.5(2) . . ?
C89 C90 C94 120.2(2) . . ?
C91 C90 C89 118.9(2) . . ?
C91 C90 C94 120.9(2) . . ?
C90 C91 C92 121.7(2) . . ?
C87 C92 C95 120.4(2) . . ?
C91 C92 C87 118.5(2) . . ?
C91 C92 C95 121.1(2) . . ?
C97 C96 C74 119.74(19) . . ?
C101 C96 C74 120.10(19) . . ?
C101 C96 C97 120.1(2) . . ?
C96 C97 C102 121.2(2) . . ?
C98 C97 C96 118.8(2) . . ?
C98 C97 C102 120.0(2) . . ?
C99 C98 C97 122.2(2) . . ?
C98 C99 C100 117.8(2) . . ?
C98 C99 C103 121.3(2) . . ?
C100 C99 C103 120.9(2) . . ?
C101 C100 C99 122.2(2) . . ?
C96 C101 C104 121.2(2) . . ?
C100 C101 C96 118.8(2) . . ?
C100 C101 C104 119.9(2) . . ?
N9 C112 C113 179.5(4) . . ?
C109 C110 C105 120.0 . . ?
C111 C110 C109 117.7(4) . . ?
C111 C110 C105 122.3(4) . . ?
C110 C109 C108 120.0 . . ?
C107 C108 C109 120.0 . . ?
C108 C107 C106 120.0 . . ?
C105 C106 C107 120.0 . . ?
C106 C105 C110 120.0 . . ?

_platon_squeeze_details          
;
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 1.000 550 80 ' '

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.478
_oxdiff_exptl_absorpt_empirical_full_min 0.692
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_234-sr
_database_code_depnum_ccdc_archive 'CCDC 1921824'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2019-06-10 deposited with the CCDC.	2019-08-30 downloaded from the CCDC.
;
_audit_creation_date             2017-11-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C104 H102 N8'
_chemical_formula_sum            'C104 H102 N8'
_chemical_formula_weight         1463.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 N8'
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      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                   14.9926(4)
_cell_length_b                   19.2244(6)
_cell_length_c                   19.7967(6)
_cell_angle_alpha                88.588(2)
_cell_angle_beta                 88.777(2)
_cell_angle_gamma                70.557(3)
_cell_volume                     5378.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22227
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      72.6660
_cell_measurement_theta_min      4.5510
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.904
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1564
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         4.562
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  42.00   1.00    1.00    --   34.73 -38.00   0.00   76
  2  ω      5.00 103.00   1.00    1.00    --   34.73  19.00 -60.00   98
  3  ω     62.00  89.00   1.00    1.00    --   34.73  57.00 -90.00   27
  4  ω     66.00  93.00   1.00    1.00    --   34.73  77.00   0.00   27
  5  ω     58.00  97.00   1.00    1.00    --   34.73  38.00  60.00   39
  6  ω     57.00 102.00   1.00    1.00    --   34.73  57.00 120.00   45
  7  ω     56.00 102.00   1.00    1.00    --   34.73  77.00 150.00   46
  8  ω     52.00 102.00   1.00    1.00    --   34.73  77.00  60.00   50
  9  ω    123.00 175.00   1.00    4.00    --  107.46  77.00  30.00   52
 10  ω    134.00 163.00   1.00    4.00    --  107.46  77.00 -30.00   29
 11  ω    122.00 174.00   1.00    4.00    --  107.46  77.00 -60.00   52
 12  ω    120.00 175.00   1.00    4.00    --  107.46  77.00-150.00   55
 13  ω    126.00 157.00   1.00    4.00    --  107.46  30.00-180.00   31
 14  ω    122.00 158.00   1.00    4.00    --  107.46  77.00-120.00   36
 15  ω    116.00 175.00   1.00    4.00    --  107.46  77.00-180.00   59
 16  ω     90.00 115.00   1.00    4.00    --  107.46  61.00-120.00   25
 17  ω     89.00 115.00   1.00    4.00    --  107.46  61.00-150.00   26
 18  ω     89.00 116.00   1.00    4.00    --  107.46  61.00-180.00   27
 19  ω     81.00 107.00   1.00    4.00    --  107.46  77.00-150.00   26
 20  ω     81.00 107.00   1.00    4.00    --  107.46  77.00-180.00   26
 21  ω     81.00 110.00   1.00    4.00    --  107.46  77.00-120.00   29
 22  ω     89.00 115.00   1.00    4.00    --  107.46  61.00 -90.00   26
 23  ω     87.00 112.00   1.00    4.00    --  107.46  30.00 -90.00   25
 24  ω     86.00 122.00   1.00    4.00    --  107.46  30.00 -60.00   36
 25  ω     89.00 115.00   1.00    4.00    --  107.46  61.00 -30.00   26
 26  ω    126.00 156.00   1.00    4.00    --  107.46  30.00   0.00   30
 27  ω    123.00 175.00   1.00    4.00    --  107.46  77.00  60.00   52
 28  ω    137.00 169.00   1.00    4.00    --  107.46  61.00 150.00   32
 29  ω    123.00 175.00   1.00    4.00    --  107.46  77.00 120.00   52
 30  ω    115.00 172.00   1.00    4.00    --  107.46  77.00  90.00   57
 31  ω     89.00 115.00   1.00    4.00    --  107.46  61.00 120.00   26
 32  ω     89.00 115.00   1.00    4.00    --  107.46  61.00 150.00   26
 33  ω     86.00 117.00   1.00    4.00    --  107.46  30.00  90.00   31
 34  ω     89.00 115.00   1.00    4.00    --  107.46  61.00  60.00   26
 35  ω     90.00 115.00   1.00    4.00    --  107.46  61.00  30.00   25
 36  ω     87.00 121.00   1.00    4.00    --  107.46  30.00  30.00   34
 37  ω     89.00 115.00   1.00    4.00    --  107.46  61.00   0.00   26
 38  ω     81.00 107.00   1.00    4.00    --  107.46  77.00 -30.00   26
 39  ω     89.00 115.00   1.00    4.00    --  107.46  61.00 -60.00   26
 40  ω     81.00 174.00   1.00    4.00    --  107.46  77.00 -90.00   93
 41  ω     86.00 123.00   1.00    4.00    --  107.46  30.00-150.00   37
 42  ω     86.00 119.00   1.00    4.00    --  107.46  30.00-180.00   33
 43  ω     86.00 112.00   1.00    4.00    --  107.46  30.00-120.00   26
 44  ω     81.00 107.00   1.00    4.00    --  107.46  77.00 -60.00   26
 45  ω     81.00 175.00   1.00    4.00    --  107.46  77.00   0.00   94
 46  ω     86.00 115.00   1.00    4.00    --  107.46  30.00 120.00   29
 47  ω     81.00 107.00   1.00    4.00    --  107.46  77.00  60.00   26
 48  ω     81.00 107.00   1.00    4.00    --  107.46  77.00  30.00   26
 49  ω     86.00 118.00   1.00    4.00    --  107.46  30.00 -30.00   32
 50  ω     86.00 119.00   1.00    4.00    --  107.46  30.00   0.00   33
 51  ω     87.00 119.00   1.00    4.00    --  107.46  30.00  60.00   32
 52  ω     81.00 107.00   1.00    4.00    --  107.46  77.00  90.00   26
 53  ω     81.00 107.00   1.00    4.00    --  107.46  77.00 120.00   26
 54  ω     81.00 107.00   1.00    4.00    --  107.46  77.00 150.00   26
 55  ω     86.00 113.00   1.00    4.00    --  107.46  30.00 150.00   27
 56  ω    106.00 133.00   1.00    4.00    --  107.46 -77.00  60.00   27
 57  ω     53.00 111.00   1.00    4.00    --  107.46-111.00   0.00   58
 58  ω     45.00  92.00   1.00    4.00    --  107.46 -77.00  60.00   47
 59  ω     38.00 115.00   1.00    4.00    --  107.46-111.00 150.00   77
 60  ω     38.00 105.00   1.00    4.00    --  107.46 -94.00  30.00   67
 61  ω     24.00  83.00   1.00    1.00    --   34.73-125.00 -30.00   59
 62  ω     24.00  87.00   1.00    1.00    --   34.73-125.00-120.00   63
 63  ω     81.00 107.00   1.00    4.00    --  107.46 -94.00-150.00   26
 64  ω     44.00 133.00   1.00    4.00    --  107.46 -77.00-180.00   89
 65  ω     18.00  74.00   1.00    1.00    --   34.73  77.00-180.00   56
 66  ω     18.00  49.00   1.00    1.00    --   34.73  57.00 -90.00   31
 67  ω      8.00  96.00   1.00    1.00    --   34.73  77.00 -60.00   88
 68  ω     17.00  55.00   1.00    1.00    --   34.73  38.00  60.00   38
 69  ω     18.00  50.00   1.00    1.00    --   34.73  57.00 120.00   32
 70  ω     11.00  46.00   1.00    1.00    --   34.73  77.00  60.00   35
 71  ω      8.00  55.00   1.00    1.00    --   34.73  77.00   0.00   47
 72  ω     -2.00  23.00   1.00    1.00    --   34.73  95.00 -48.47   25
 73  ω     -1.00  25.00   1.00    1.00    --   34.73  94.00-136.27   26
 74  ω    -32.00  32.00   1.00    1.00    --   34.73 -57.00-120.00   64
 75  ω    -32.00  60.00   1.00    1.00    --   34.73 -77.00 -30.00   92
 76  ω      8.00  74.00   1.00    1.00    --   34.73 -99.00  90.00   66
 77  ω    -34.00  31.00   1.00    1.00    --   34.73 -38.00 150.00   65
 78  ω    -32.00  30.00   1.00    1.00    --   34.73 -57.00 120.00   62
 79  ω      8.00  52.00   1.00    1.00    --   34.73  77.00 150.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0603527000
_diffrn_orient_matrix_UB_12      0.0465706000
_diffrn_orient_matrix_UB_13      -0.0575641000
_diffrn_orient_matrix_UB_21      0.0379651000
_diffrn_orient_matrix_UB_22      -0.0657665000
_diffrn_orient_matrix_UB_23      -0.0477604000
_diffrn_orient_matrix_UB_31      -0.0824180000
_diffrn_orient_matrix_UB_32      -0.0270254000
_diffrn_orient_matrix_UB_33      0.0215869000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13033
_reflns_number_total             18980
_reflns_odcompleteness_completeness 99.87
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         18980
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0930
_refine_ls_restrained_S_all      1.135
_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)+(0.1911P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2734
_refine_ls_wR_factor_ref         0.2952
_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. Uiso/Uaniso restraints and constraints
Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C55) \\sim Ueq, Uanis(C54) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), N6(H6), N8(H8), C3(H3A), C5(H5), C8(H8A), C9(H9), C13(H13),
 C14(H14), C18(H18), C22(H22), C24(H24), C28(H28), C32(H32), C33(H33), C37(H37),
  C38(H38), C41(H41), C43(H43), C49(H49), C51(H51), C59(H59), C61(H61),
 C68(H68), C70(H70), C81(H81), C83(H83), C90(H90), C92(H92)
3.b Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C63(H63A,H63B,
 H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C72(H72A,H72B,H72C), C73(H73A,
 H73B,H73C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C),
 C78(H78A,H78B,H78C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,H87B,
 H87C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C), C98(H98A,
 H98B,H98C), C99(H99A,H99B,H99C), C100(H10A,H10B,H10C), C102(H10D,H10E,H10F),
 C103(H10G,H10H,H10I), C104(H10J,H10K,H10L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.94366(16) 0.56991(11) 0.40037(11) 0.0425(5) Uani 1 1 d . . . . .
H1 H 0.893953 0.603379 0.418171 0.051 Uiso 1 1 calc R . . . .
N2 N 0.78541(17) 0.56078(12) 0.48012(12) 0.0451(5) Uani 1 1 d . . . . .
N3 N 0.68960(16) 0.71914(12) 0.45527(12) 0.0437(5) Uani 1 1 d . . . . .
H3 H 0.747512 0.688578 0.448878 0.052 Uiso 1 1 calc R . . . .
N4 N 0.85724(16) 0.72545(11) 0.37654(11) 0.0414(5) Uani 1 1 d . . . . .
N5 N 1.12059(16) 0.86577(12) 0.24054(11) 0.0415(5) Uani 1 1 d . . . . .
N6 N 1.08996(16) 0.88928(13) 0.09944(11) 0.0453(5) Uani 1 1 d . . . . .
H6 H 1.120281 0.905988 0.129176 0.054 Uiso 1 1 calc R . . . .
N7 N 1.21966(17) 0.97262(14) 0.08651(11) 0.0491(6) Uani 1 1 d . . . . .
N8 N 1.26026(17) 0.94599(14) 0.23072(11) 0.0470(5) Uani 1 1 d . . . . .
H8 H 1.223615 0.934757 0.201820 0.056 Uiso 1 1 calc R . . . .
C1 C 0.9669(2) 0.49427(14) 0.40954(13) 0.0449(6) Uani 1 1 d . . . . .
C2 C 1.0510(2) 0.45945(15) 0.37261(14) 0.0489(7) Uani 1 1 d . . . . .
C3 C 1.0880(3) 0.38239(15) 0.37127(15) 0.0563(8) Uani 1 1 d . . . . .
H3A H 1.143965 0.358688 0.345859 0.068 Uiso 1 1 calc R . . . .
C4 C 1.0426(3) 0.34072(15) 0.40729(15) 0.0590(8) Uani 1 1 d . . . . .
C5 C 0.9615(2) 0.37727(15) 0.44488(15) 0.0533(7) Uani 1 1 d . . . . .
H5 H 0.931835 0.348261 0.470237 0.064 Uiso 1 1 calc R . . . .
C6 C 0.9210(2) 0.45449(14) 0.44753(14) 0.0475(6) Uani 1 1 d . . . . .
C7 C 0.8354(2) 0.48919(14) 0.48611(14) 0.0468(6) Uani 1 1 d . . . . .
C8 C 0.7902(2) 0.45107(16) 0.53374(17) 0.0550(7) Uani 1 1 d . . . . .
H8A H 0.813352 0.400339 0.546589 0.066 Uiso 1 1 calc R . . . .
C9 C 0.7108(2) 0.50101(16) 0.55543(17) 0.0544(7) Uani 1 1 d . . . . .
H9 H 0.666178 0.492948 0.586769 0.065 Uiso 1 1 calc R . . . .
C10 C 0.7052(2) 0.57061(15) 0.52188(15) 0.0488(6) Uani 1 1 d . . . . .
C11 C 0.6296(2) 0.63439(16) 0.52566(16) 0.0501(7) Uani 1 1 d . . . . .
C12 C 0.6206(2) 0.70250(15) 0.49113(16) 0.0494(6) Uani 1 1 d . . . . .
C13 C 0.5386(2) 0.76541(16) 0.48768(17) 0.0523(7) Uani 1 1 d . . . . .
H13 H 0.478849 0.769924 0.507736 0.063 Uiso 1 1 calc R . . . .
C14 C 0.56001(19) 0.81887(15) 0.45040(16) 0.0481(6) Uani 1 1 d . . . . .
H14 H 0.517570 0.866756 0.439827 0.058 Uiso 1 1 calc R . . . .
C15 C 0.6560(2) 0.79044(14) 0.43045(14) 0.0436(6) Uani 1 1 d . . . . .
C16 C 0.70938(18) 0.82911(14) 0.39625(13) 0.0403(5) Uani 1 1 d . . . . .
C17 C 0.80223(19) 0.79980(14) 0.37504(13) 0.0403(5) Uani 1 1 d . . . . .
C18 C 0.85675(19) 0.84367(13) 0.34765(13) 0.0408(6) Uani 1 1 d . . . . .
H18 H 0.835694 0.895849 0.342263 0.049 Uiso 1 1 calc R . . . .
C19 C 0.94321(18) 0.79652(13) 0.33117(13) 0.0397(5) Uani 1 1 d . . . . .
C20 C 0.94066(19) 0.72188(14) 0.34931(13) 0.0409(6) Uani 1 1 d . . . . .
C21 C 1.01582(19) 0.65279(14) 0.33627(13) 0.0415(6) Uani 1 1 d . . . . .
C22 C 1.0954(2) 0.64932(16) 0.29586(15) 0.0505(7) Uani 1 1 d . . . . .
H22 H 1.102140 0.694525 0.280502 0.061 Uiso 1 1 calc R . . . .
C23 C 1.1652(2) 0.58381(17) 0.27677(16) 0.0570(8) Uani 1 1 d . . . . .
C24 C 1.1555(2) 0.51779(16) 0.29896(15) 0.0550(7) Uani 1 1 d . . . . .
H24 H 1.200997 0.472391 0.285724 0.066 Uiso 1 1 calc R . . . .
C25 C 1.0801(2) 0.51757(15) 0.34031(14) 0.0497(7) Uani 1 1 d . . . . .
C26 C 1.0105(2) 0.58438(14) 0.35904(13) 0.0439(6) Uani 1 1 d . . . . .
C27 C 1.02221(18) 0.82068(13) 0.30814(13) 0.0401(5) Uani 1 1 d . . . . .
C28 C 1.07809(19) 0.84200(14) 0.35048(13) 0.0422(6) Uani 1 1 d . . . . .
H28 H 1.077057 0.839123 0.398454 0.051 Uiso 1 1 calc R . . . .
C29 C 1.13932(19) 0.86985(14) 0.30874(12) 0.0407(6) Uani 1 1 d . . . . .
C30 C 1.20578(19) 0.89598(16) 0.33496(13) 0.0439(6) Uani 1 1 d . . . . .
C31 C 1.2649(2) 0.92901(17) 0.29878(14) 0.0472(6) Uani 1 1 d . . . . .
C32 C 1.3341(2) 0.9532(2) 0.32532(15) 0.0558(7) Uani 1 1 d . . . . .
H32 H 1.354206 0.947368 0.370935 0.067 Uiso 1 1 calc R . . . .
C33 C 1.3688(2) 0.9874(2) 0.27386(16) 0.0591(8) Uani 1 1 d . . . . .
H33 H 1.416245 1.009638 0.278035 0.071 Uiso 1 1 calc R . . . .
C34 C 1.3223(2) 0.98343(18) 0.21515(15) 0.0527(7) Uani 1 1 d . . . . .
C35 C 1.3285(2) 1.01732(18) 0.15080(16) 0.0543(7) Uani 1 1 d . . . . .
C36 C 1.2786(2) 1.01534(18) 0.09370(15) 0.0528(7) Uani 1 1 d . . . . .
C37 C 1.2803(2) 1.05572(19) 0.03129(16) 0.0605(8) Uani 1 1 d . . . . .
H37 H 1.313468 1.089551 0.023057 0.073 Uiso 1 1 calc R . . . .
C38 C 1.2265(2) 1.03645(19) -0.01263(16) 0.0611(8) Uani 1 1 d . . . . .
H38 H 1.214192 1.053849 -0.057961 0.073 Uiso 1 1 calc R . . . .
C39 C 1.1904(2) 0.98353(17) 0.02257(14) 0.0520(7) Uani 1 1 d . . . . .
C40 C 1.1335(2) 0.94524(17) -0.00730(14) 0.0502(7) Uani 1 1 d . . . . .
C41 C 1.1203(2) 0.94710(18) -0.07817(14) 0.0568(8) Uani 1 1 d . . . . .
H41 H 1.148785 0.975353 -0.105635 0.068 Uiso 1 1 calc R . . . .
C42 C 1.0684(2) 0.91007(18) -0.10942(15) 0.0598(8) Uani 1 1 d . . . . .
C43 C 1.0244(2) 0.87035(18) -0.06977(14) 0.0573(8) Uani 1 1 d . . . . .
H43 H 0.987042 0.845713 -0.090557 0.069 Uiso 1 1 calc R . . . .
C44 C 1.0340(2) 0.86607(17) -0.00022(14) 0.0512(7) Uani 1 1 d . . . . .
C45 C 1.0897(2) 0.90272(16) 0.03064(13) 0.0488(7) Uani 1 1 d . . . . .
C46 C 0.9985(2) 0.83002(17) 0.05331(14) 0.0514(7) Uani 1 1 d . . . . .
C47 C 1.0360(2) 0.84615(15) 0.11410(13) 0.0461(6) Uani 1 1 d . . . . .
C48 C 1.0147(2) 0.81977(14) 0.17674(13) 0.0445(6) Uani 1 1 d . . . . .
C49 C 0.9550(2) 0.77648(16) 0.17594(15) 0.0500(7) Uani 1 1 d . . . . .
H49 H 0.938274 0.758613 0.217825 0.060 Uiso 1 1 calc R . . . .
C50 C 0.9191(2) 0.75859(17) 0.11680(16) 0.0569(8) Uani 1 1 d . . . . .
C51 C 0.9414(2) 0.78680(17) 0.05525(15) 0.0563(7) Uani 1 1 d . . . . .
H51 H 0.916851 0.776017 0.014448 0.068 Uiso 1 1 calc R . . . .
C52 C 1.05245(18) 0.83567(14) 0.23945(13) 0.0414(6) Uani 1 1 d . . . . .
C53 C 1.0760(3) 0.25600(16) 0.40306(16) 0.0721(11) Uani 1 1 d . . . . .
C54 C 1.1845(5) 0.2257(2) 0.3821(3) 0.123(2) Uani 1 1 d . U . . .
H54A H 1.192375 0.240822 0.335365 0.184 Uiso 1 1 calc GR . . . .
H54B H 1.207653 0.171721 0.385934 0.184 Uiso 1 1 calc GR . . . .
H54C H 1.220658 0.245801 0.412145 0.184 Uiso 1 1 calc GR . . . .
C55 C 1.0226(5) 0.2356(3) 0.3490(3) 0.150(2) Uani 1 1 d . U . . .
H55A H 0.959466 0.239172 0.366067 0.225 Uiso 1 1 calc GR . . . .
H55B H 1.056429 0.184938 0.335082 0.225 Uiso 1 1 calc GR . . . .
H55C H 1.016751 0.269323 0.310082 0.225 Uiso 1 1 calc GR . . . .
C56 C 1.0718(3) 0.22090(18) 0.4705(2) 0.0753(11) Uani 1 1 d . . . . .
H56A H 1.113005 0.234135 0.501791 0.113 Uiso 1 1 calc GR . . . .
H56B H 1.092922 0.167174 0.466028 0.113 Uiso 1 1 calc GR . . . .
H56C H 1.006560 0.238323 0.487900 0.113 Uiso 1 1 calc GR . . . .
C57 C 0.5436(2) 0.63392(17) 0.5652(2) 0.0624(9) Uani 1 1 d . . . . .
C58 C 0.4713(3) 0.6141(2) 0.5319(2) 0.0736(11) Uani 1 1 d . . . . .
C59 C 0.3897(3) 0.6184(3) 0.5683(3) 0.0904(14) Uani 1 1 d . . . . .
H59 H 0.341033 0.605567 0.547275 0.108 Uiso 1 1 calc R . . . .
C60 C 0.3781(3) 0.6406(3) 0.6334(3) 0.0929(14) Uani 1 1 d . . . . .
C61 C 0.4463(4) 0.6592(2) 0.6663(3) 0.0913(14) Uani 1 1 d . . . . .
H61 H 0.436435 0.674533 0.711906 0.110 Uiso 1 1 calc R . . . .
C62 C 0.5326(3) 0.65523(19) 0.6316(2) 0.0705(10) Uani 1 1 d . . . . .
C63 C 0.4851(3) 0.5876(2) 0.4616(2) 0.0758(11) Uani 1 1 d . . . . .
H63A H 0.500250 0.623987 0.432205 0.114 Uiso 1 1 calc GR . . . .
H63B H 0.426921 0.580734 0.446196 0.114 Uiso 1 1 calc GR . . . .
H63C H 0.537157 0.540500 0.459897 0.114 Uiso 1 1 calc GR . . . .
C64 C 0.2840(5) 0.6496(4) 0.6731(4) 0.153(3) Uani 1 1 d . . . . .
H64A H 0.294780 0.650458 0.721654 0.229 Uiso 1 1 calc GR . . . .
H64B H 0.262460 0.608049 0.663434 0.229 Uiso 1 1 calc GR . . . .
H64C H 0.235730 0.695848 0.659037 0.229 Uiso 1 1 calc GR . . . .
C65 C 0.6090(3) 0.6722(2) 0.6669(2) 0.0815(12) Uani 1 1 d . . . . .
H65A H 0.663973 0.627225 0.671496 0.122 Uiso 1 1 calc GR . . . .
H65B H 0.586367 0.691208 0.711854 0.122 Uiso 1 1 calc GR . . . .
H65C H 0.627139 0.709463 0.640730 0.122 Uiso 1 1 calc GR . . . .
C66 C 0.65953(18) 0.91019(14) 0.38306(14) 0.0409(6) Uani 1 1 d . . . . .
C67 C 0.64030(19) 0.95943(15) 0.43705(15) 0.0465(6) Uani 1 1 d . . . . .
C68 C 0.5927(2) 1.03396(16) 0.42333(17) 0.0572(7) Uani 1 1 d . . . . .
H68 H 0.577914 1.067535 0.459612 0.069 Uiso 1 1 calc R . . . .
C69 C 0.5663(2) 1.06050(16) 0.35905(19) 0.0602(8) Uani 1 1 d . . . . .
C70 C 0.5876(2) 1.01103(17) 0.30614(17) 0.0534(7) Uani 1 1 d . . . . .
H70 H 0.570316 1.028841 0.261472 0.064 Uiso 1 1 calc R . . . .
C71 C 0.6338(2) 0.93609(15) 0.31736(15) 0.0478(6) Uani 1 1 d . . . . .
C72 C 0.6690(2) 0.93532(17) 0.50788(16) 0.0560(7) Uani 1 1 d . . . . .
H72A H 0.612547 0.940522 0.535862 0.084 Uiso 1 1 calc GR . . . .
H72B H 0.703359 0.966017 0.525862 0.084 Uiso 1 1 calc GR . . . .
H72C H 0.710057 0.883571 0.508415 0.084 Uiso 1 1 calc GR . . . .
C73 C 0.5133(3) 1.1415(2) 0.3459(3) 0.0885(13) Uani 1 1 d . . . . .
H73A H 0.526137 1.154854 0.299541 0.133 Uiso 1 1 calc GR . . . .
H73B H 0.534179 1.171107 0.377666 0.133 Uiso 1 1 calc GR . . . .
H73C H 0.445273 1.151052 0.352146 0.133 Uiso 1 1 calc GR . . . .
C74 C 0.6544(3) 0.88545(18) 0.25784(16) 0.0596(8) Uani 1 1 d . . . . .
H74A H 0.722227 0.869612 0.246897 0.089 Uiso 1 1 calc GR . . . .
H74B H 0.618464 0.911665 0.218777 0.089 Uiso 1 1 calc GR . . . .
H74C H 0.636043 0.842135 0.269137 0.089 Uiso 1 1 calc GR . . . .
C75 C 1.2470(3) 0.5871(2) 0.2312(2) 0.0751(11) Uani 1 1 d . . . . .
C76 C 1.2901(4) 0.6414(4) 0.2589(4) 0.150(3) Uani 1 1 d . . . . .
H76A H 1.264720 0.688823 0.234674 0.224 Uiso 1 1 calc GR . . . .
H76B H 1.358938 0.622144 0.252821 0.224 Uiso 1 1 calc GR . . . .
H76C H 1.274354 0.648399 0.307124 0.224 Uiso 1 1 calc GR . . . .
C77 C 1.2072(5) 0.6123(4) 0.1612(3) 0.138(3) Uani 1 1 d . . . . .
H77A H 1.191365 0.572386 0.140062 0.207 Uiso 1 1 calc GR . . . .
H77B H 1.254580 0.624911 0.133235 0.207 Uiso 1 1 calc GR . . . .
H77C H 1.150128 0.655699 0.165151 0.207 Uiso 1 1 calc GR . . . .
C78 C 1.3264(4) 0.5129(3) 0.2279(3) 0.119(2) Uani 1 1 d . . . . .
H78A H 1.359648 0.502461 0.270962 0.179 Uiso 1 1 calc GR . . . .
H78B H 1.370861 0.514500 0.191371 0.179 Uiso 1 1 calc GR . . . .
H78C H 1.299517 0.473987 0.219128 0.179 Uiso 1 1 calc GR . . . .
C79 C 1.2156(2) 0.89170(17) 0.41029(13) 0.0474(6) Uani 1 1 d . . . . .
C80 C 1.2716(2) 0.8263(2) 0.44175(16) 0.0596(8) Uani 1 1 d . . . . .
C81 C 1.2756(3) 0.8227(3) 0.51218(17) 0.0720(11) Uani 1 1 d . . . . .
H81 H 1.313015 0.778400 0.534115 0.086 Uiso 1 1 calc R . . . .
C82 C 1.2255(3) 0.8831(3) 0.55056(17) 0.0785(12) Uani 1 1 d . . . . .
C83 C 1.1700(3) 0.9467(3) 0.51845(17) 0.0744(11) Uani 1 1 d . . . . .
H83 H 1.135560 0.987686 0.545011 0.089 Uiso 1 1 calc R . . . .
C84 C 1.1628(3) 0.9529(2) 0.44861(15) 0.0579(8) Uani 1 1 d . . . . .
C85 C 1.3249(3) 0.7602(2) 0.4010(2) 0.0801(11) Uani 1 1 d . . . . .
H85A H 1.280011 0.741577 0.378516 0.120 Uiso 1 1 calc GR . . . .
H85B H 1.365001 0.721548 0.430988 0.120 Uiso 1 1 calc GR . . . .
H85C H 1.364564 0.774172 0.366997 0.120 Uiso 1 1 calc GR . . . .
C86 C 1.2304(4) 0.8772(4) 0.6272(2) 0.124(2) Uani 1 1 d . . . . .
H86A H 1.166532 0.887243 0.646238 0.186 Uiso 1 1 calc GR . . . .
H86B H 1.257526 0.913184 0.644023 0.186 Uiso 1 1 calc GR . . . .
H86C H 1.270185 0.827323 0.640721 0.186 Uiso 1 1 calc GR . . . .
C87 C 1.0989(3) 1.0213(2) 0.41486(19) 0.0732(10) Uani 1 1 d . . . . .
H87A H 1.136753 1.043679 0.386447 0.110 Uiso 1 1 calc GR . . . .
H87B H 1.064504 1.056311 0.449265 0.110 Uiso 1 1 calc GR . . . .
H87C H 1.053753 1.008608 0.386758 0.110 Uiso 1 1 calc GR . . . .
C88 C 1.3976(2) 1.0591(2) 0.14672(16) 0.0583(8) Uani 1 1 d . . . . .
C89 C 1.3730(3) 1.1291(2) 0.1718(2) 0.0772(11) Uani 1 1 d . . . . .
C90 C 1.4398(4) 1.1665(3) 0.1682(2) 0.0852(12) Uani 1 1 d . . . . .
H90 H 1.423142 1.215013 0.185197 0.102 Uiso 1 1 calc R . . . .
C91 C 1.5287(3) 1.1338(3) 0.1403(2) 0.0795(11) Uani 1 1 d . . . . .
C92 C 1.5516(3) 1.0642(2) 0.11628(19) 0.0712(10) Uani 1 1 d . . . . .
H92 H 1.612972 1.041332 0.097392 0.085 Uiso 1 1 calc R . . . .
C93 C 1.4874(2) 1.0250(2) 0.11851(16) 0.0602(8) Uani 1 1 d . . . . .
C94 C 1.2762(4) 1.1669(3) 0.2028(3) 0.113(2) Uani 1 1 d . . . . .
H94A H 1.227486 1.170738 0.169262 0.169 Uiso 1 1 calc GR . . . .
H94B H 1.271741 1.216353 0.217096 0.169 Uiso 1 1 calc GR . . . .
H94C H 1.266577 1.137944 0.242023 0.169 Uiso 1 1 calc GR . . . .
C95 C 1.6002(4) 1.1753(4) 0.1406(3) 0.117(2) Uani 1 1 d . . . . .
H95A H 1.637232 1.162712 0.182058 0.176 Uiso 1 1 calc GR . . . .
H95B H 1.566269 1.228592 0.138699 0.176 Uiso 1 1 calc GR . . . .
H95C H 1.642678 1.161260 0.101260 0.176 Uiso 1 1 calc GR . . . .
C96 C 1.5150(2) 0.9492(2) 0.09082(16) 0.0645(9) Uani 1 1 d . . . . .
H96A H 1.493487 0.917453 0.121906 0.097 Uiso 1 1 calc GR . . . .
H96B H 1.583989 0.929183 0.085655 0.097 Uiso 1 1 calc GR . . . .
H96C H 1.485725 0.951250 0.046710 0.097 Uiso 1 1 calc GR . . . .
C97 C 1.0631(3) 0.90870(19) -0.18718(15) 0.0647(9) Uani 1 1 d . . . . .
C98 C 1.1254(3) 0.83251(19) -0.21049(16) 0.0623(8) Uani 1 1 d . . . . .
H98A H 1.120298 0.829407 -0.259515 0.093 Uiso 1 1 calc GR . . . .
H98B H 1.104591 0.794555 -0.187850 0.093 Uiso 1 1 calc GR . . . .
H98C H 1.191373 0.824695 -0.199056 0.093 Uiso 1 1 calc GR . . . .
C99 C 0.9616(3) 0.9221(3) -0.20878(19) 0.0960(16) Uani 1 1 d . . . . .
H99A H 0.957587 0.928267 -0.258034 0.144 Uiso 1 1 calc GR . . . .
H99B H 0.919478 0.966847 -0.187502 0.144 Uiso 1 1 calc GR . . . .
H99C H 0.942451 0.879868 -0.194682 0.144 Uiso 1 1 calc GR . . . .
C100 C 1.0983(4) 0.9678(2) -0.22134(17) 0.0915(15) Uani 1 1 d . . . . .
H10A H 1.166168 0.955621 -0.213393 0.137 Uiso 1 1 calc GR . . . .
H10B H 1.063961 1.016130 -0.202298 0.137 Uiso 1 1 calc GR . . . .
H10C H 1.087277 0.969319 -0.270050 0.137 Uiso 1 1 calc GR . . . .
C101 C 0.8555(3) 0.7099(2) 0.11852(19) 0.0723(10) Uani 1 1 d . . . . .
C102 C 0.8380(4) 0.6860(3) 0.1902(2) 0.0943(14) Uani 1 1 d . . . . .
H10D H 0.898158 0.655647 0.209923 0.142 Uiso 1 1 calc GR . . . .
H10E H 0.795043 0.657133 0.188923 0.142 Uiso 1 1 calc GR . . . .
H10F H 0.809409 0.729672 0.217746 0.142 Uiso 1 1 calc GR . . . .
C103 C 0.7582(4) 0.7545(3) 0.0898(3) 0.1090(18) Uani 1 1 d . . . . .
H10G H 0.734644 0.802711 0.111393 0.164 Uiso 1 1 calc GR . . . .
H10H H 0.713754 0.727697 0.098851 0.164 Uiso 1 1 calc GR . . . .
H10I H 0.764092 0.761569 0.040946 0.164 Uiso 1 1 calc GR . . . .
C104 C 0.9011(5) 0.6416(3) 0.0764(3) 0.116(2) Uani 1 1 d . . . . .
H10J H 0.908065 0.656597 0.029419 0.174 Uiso 1 1 calc GR . . . .
H10K H 0.860991 0.610419 0.078106 0.174 Uiso 1 1 calc GR . . . .
H10L H 0.963471 0.613914 0.094461 0.174 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.386(3) . ?
N1 C26 1.375(4) . ?
N2 C7 1.334(3) . ?
N2 C10 1.407(4) . ?
N3 C12 1.362(4) . ?
N3 C15 1.375(3) . ?
N4 C17 1.392(3) . ?
N4 C20 1.332(4) . ?
N5 C29 1.394(3) . ?
N5 C52 1.332(4) . ?
N6 C45 1.380(3) . ?
N6 C47 1.361(4) . ?
N7 C36 1.404(4) . ?
N7 C39 1.337(4) . ?
N8 C31 1.376(3) . ?
N8 C34 1.379(4) . ?
C1 C2 1.412(4) . ?
C1 C6 1.388(4) . ?
C2 C3 1.399(4) . ?
C2 C25 1.457(4) . ?
C3 C4 1.389(5) . ?
C4 C5 1.394(5) . ?
C4 C53 1.540(4) . ?
C5 C6 1.406(4) . ?
C6 C7 1.445(4) . ?
C7 C8 1.468(4) . ?
C8 C9 1.327(5) . ?
C9 C10 1.457(4) . ?
C10 C11 1.368(4) . ?
C11 C12 1.429(4) . ?
C11 C57 1.496(4) . ?
C12 C13 1.410(4) . ?
C13 C14 1.370(4) . ?
C14 C15 1.411(4) . ?
C15 C16 1.414(4) . ?
C16 C17 1.377(4) . ?
C16 C66 1.506(3) . ?
C17 C18 1.446(4) . ?
C18 C19 1.350(4) . ?
C19 C20 1.483(3) . ?
C19 C27 1.469(4) . ?
C20 C21 1.452(4) . ?
C21 C22 1.406(4) . ?
C21 C26 1.406(4) . ?
C22 C23 1.398(4) . ?
C23 C24 1.384(5) . ?
C23 C75 1.525(5) . ?
C24 C25 1.384(5) . ?
C25 C26 1.410(4) . ?
C27 C28 1.360(4) . ?
C27 C52 1.476(4) . ?
C28 C29 1.444(4) . ?
C29 C30 1.372(4) . ?
C30 C31 1.424(4) . ?
C30 C79 1.499(4) . ?
C31 C32 1.388(4) . ?
C32 C33 1.382(4) . ?
C33 C34 1.385(5) . ?
C34 C35 1.432(4) . ?
C35 C36 1.377(5) . ?
C35 C88 1.508(4) . ?
C36 C37 1.447(4) . ?
C37 C38 1.338(5) . ?
C38 C39 1.460(5) . ?
C39 C40 1.442(5) . ?
C40 C41 1.419(4) . ?
C40 C45 1.404(4) . ?
C41 C42 1.381(5) . ?
C42 C43 1.385(5) . ?
C42 C97 1.544(4) . ?
C43 C44 1.385(4) . ?
C44 C45 1.415(5) . ?
C44 C46 1.440(4) . ?
C46 C47 1.422(4) . ?
C46 C51 1.377(5) . ?
C47 C48 1.399(4) . ?
C48 C49 1.412(4) . ?
C48 C52 1.455(4) . ?
C49 C50 1.396(4) . ?
C50 C51 1.400(5) . ?
C50 C101 1.541(5) . ?
C53 C54 1.584(7) . ?
C53 C55 1.486(6) . ?
C53 C56 1.490(5) . ?
C57 C58 1.440(6) . ?
C57 C62 1.376(6) . ?
C58 C59 1.386(6) . ?
C58 C63 1.480(6) . ?
C59 C60 1.359(8) . ?
C60 C61 1.371(7) . ?
C60 C64 1.559(7) . ?
C61 C62 1.432(6) . ?
C62 C65 1.485(6) . ?
C66 C67 1.406(4) . ?
C66 C71 1.397(4) . ?
C67 C68 1.395(4) . ?
C67 C72 1.492(4) . ?
C68 C69 1.375(5) . ?
C69 C70 1.391(5) . ?
C69 C73 1.513(4) . ?
C70 C71 1.389(4) . ?
C71 C74 1.508(4) . ?
C75 C76 1.516(8) . ?
C75 C77 1.524(7) . ?
C75 C78 1.526(5) . ?
C79 C80 1.398(5) . ?
C79 C84 1.409(5) . ?
C80 C81 1.396(5) . ?
C80 C85 1.501(5) . ?
C81 C82 1.389(6) . ?
C82 C83 1.377(6) . ?
C82 C86 1.520(5) . ?
C83 C84 1.388(5) . ?
C84 C87 1.495(5) . ?
C88 C89 1.374(5) . ?
C88 C93 1.397(5) . ?
C89 C90 1.414(6) . ?
C89 C94 1.514(6) . ?
C90 C91 1.381(6) . ?
C91 C92 1.361(6) . ?
C91 C95 1.536(6) . ?
C92 C93 1.405(5) . ?
C93 C96 1.491(5) . ?
C97 C98 1.528(4) . ?
C97 C99 1.525(6) . ?
C97 C100 1.541(6) . ?
C101 C102 1.526(6) . ?
C101 C103 1.538(7) . ?
C101 C104 1.523(6) . ?

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
C26 N1 C1 109.2(2) . . ?
C7 N2 C10 104.9(2) . . ?
C12 N3 C15 110.4(2) . . ?
C20 N4 C17 106.0(2) . . ?
C52 N5 C29 105.3(2) . . ?
C47 N6 C45 109.4(2) . . ?
C39 N7 C36 105.6(3) . . ?
C31 N8 C34 109.0(2) . . ?
N1 C1 C2 108.3(3) . . ?
N1 C1 C6 129.6(3) . . ?
C6 C1 C2 122.1(2) . . ?
C1 C2 C25 107.1(2) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 C25 133.0(3) . . ?
C4 C3 C2 119.6(3) . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 C53 121.6(3) . . ?
C5 C4 C53 119.6(3) . . ?
C4 C5 C6 124.0(3) . . ?
C1 C6 C5 115.7(3) . . ?
C1 C6 C7 122.9(2) . . ?
C5 C6 C7 121.4(3) . . ?
N2 C7 C6 123.0(3) . . ?
N2 C7 C8 111.6(3) . . ?
C6 C7 C8 125.4(2) . . ?
C9 C8 C7 106.9(3) . . ?
C8 C9 C10 106.7(3) . . ?
N2 C10 C9 109.9(3) . . ?
C11 C10 N2 124.8(2) . . ?
C11 C10 C9 125.0(3) . . ?
C10 C11 C12 126.2(3) . . ?
C10 C11 C57 118.9(3) . . ?
C12 C11 C57 114.7(3) . . ?
N3 C12 C11 126.6(3) . . ?
N3 C12 C13 106.8(2) . . ?
C13 C12 C11 126.6(3) . . ?
C14 C13 C12 108.2(3) . . ?
C13 C14 C15 108.1(2) . . ?
N3 C15 C14 106.4(2) . . ?
N3 C15 C16 126.5(3) . . ?
C14 C15 C16 126.9(2) . . ?
C15 C16 C66 116.3(2) . . ?
C17 C16 C15 126.1(2) . . ?
C17 C16 C66 117.6(2) . . ?
N4 C17 C18 110.2(2) . . ?
C16 C17 N4 126.2(2) . . ?
C16 C17 C18 123.6(2) . . ?
C19 C18 C17 107.1(2) . . ?
C18 C19 C20 105.6(2) . . ?
C18 C19 C27 123.4(2) . . ?
C27 C19 C20 130.6(2) . . ?
N4 C20 C19 111.1(2) . . ?
N4 C20 C21 123.2(2) . . ?
C21 C20 C19 125.6(2) . . ?
C22 C21 C20 122.2(2) . . ?
C22 C21 C26 115.5(2) . . ?
C26 C21 C20 122.2(3) . . ?
C23 C22 C21 124.4(3) . . ?
C22 C23 C75 119.5(3) . . ?
C24 C23 C22 118.0(3) . . ?
C24 C23 C75 122.5(3) . . ?
C25 C24 C23 120.4(3) . . ?
C24 C25 C2 133.8(3) . . ?
C24 C25 C26 120.6(3) . . ?
C26 C25 C2 105.5(3) . . ?
N1 C26 C21 129.1(2) . . ?
N1 C26 C25 109.8(2) . . ?
C21 C26 C25 121.1(3) . . ?
C19 C27 C52 130.8(2) . . ?
C28 C27 C19 123.7(2) . . ?
C28 C27 C52 105.1(2) . . ?
C27 C28 C29 107.0(2) . . ?
N5 C29 C28 110.5(2) . . ?
C30 C29 N5 126.7(2) . . ?
C30 C29 C28 122.9(2) . . ?
C29 C30 C31 127.3(2) . . ?
C29 C30 C79 116.8(2) . . ?
C31 C30 C79 115.9(2) . . ?
N8 C31 C30 125.6(3) . . ?
N8 C31 C32 107.3(3) . . ?
C32 C31 C30 127.0(3) . . ?
C33 C32 C31 108.1(3) . . ?
C32 C33 C34 108.0(3) . . ?
N8 C34 C33 107.5(3) . . ?
N8 C34 C35 124.6(3) . . ?
C33 C34 C35 127.7(3) . . ?
C34 C35 C88 115.2(3) . . ?
C36 C35 C34 126.8(3) . . ?
C36 C35 C88 118.0(3) . . ?
N7 C36 C37 109.4(3) . . ?
C35 C36 N7 125.3(3) . . ?
C35 C36 C37 125.3(3) . . ?
C38 C37 C36 107.1(3) . . ?
C37 C38 C39 106.7(3) . . ?
N7 C39 C38 111.1(3) . . ?
N7 C39 C40 123.5(3) . . ?
C40 C39 C38 125.3(3) . . ?
C41 C40 C39 121.3(3) . . ?
C45 C40 C39 123.0(3) . . ?
C45 C40 C41 115.6(3) . . ?
C42 C41 C40 123.6(3) . . ?
C41 C42 C43 118.7(3) . . ?
C41 C42 C97 121.4(3) . . ?
C43 C42 C97 119.8(3) . . ?
C42 C43 C44 120.9(3) . . ?
C43 C44 C45 119.5(3) . . ?
C43 C44 C46 133.9(3) . . ?
C45 C44 C46 106.6(2) . . ?
N6 C45 C40 129.7(3) . . ?
N6 C45 C44 108.7(3) . . ?
C40 C45 C44 121.6(3) . . ?
C47 C46 C44 106.0(3) . . ?
C51 C46 C44 133.9(3) . . ?
C51 C46 C47 120.1(3) . . ?
N6 C47 C46 109.3(3) . . ?
N6 C47 C48 129.5(3) . . ?
C48 C47 C46 121.2(3) . . ?
C47 C48 C49 116.4(3) . . ?
C47 C48 C52 121.9(3) . . ?
C49 C48 C52 121.7(3) . . ?
C50 C49 C48 123.4(3) . . ?
C49 C50 C51 118.3(3) . . ?
C49 C50 C101 121.4(3) . . ?
C51 C50 C101 120.3(3) . . ?
C46 C51 C50 120.6(3) . . ?
N5 C52 C27 112.0(2) . . ?
N5 C52 C48 122.4(2) . . ?
C48 C52 C27 125.5(3) . . ?
C4 C53 C54 109.9(4) . . ?
C55 C53 C4 108.6(3) . . ?
C55 C53 C54 107.3(5) . . ?
C55 C53 C56 115.2(5) . . ?
C56 C53 C4 111.4(3) . . ?
C56 C53 C54 104.3(3) . . ?
C58 C57 C11 119.0(3) . . ?
C62 C57 C11 120.1(3) . . ?
C62 C57 C58 120.9(4) . . ?
C57 C58 C63 121.0(3) . . ?
C59 C58 C57 118.1(5) . . ?
C59 C58 C63 121.0(4) . . ?
C60 C59 C58 121.0(5) . . ?
C59 C60 C61 121.9(5) . . ?
C59 C60 C64 121.0(5) . . ?
C61 C60 C64 117.1(6) . . ?
C60 C61 C62 119.7(5) . . ?
C57 C62 C61 118.4(4) . . ?
C57 C62 C65 120.9(4) . . ?
C61 C62 C65 120.7(4) . . ?
C67 C66 C16 119.6(2) . . ?
C71 C66 C16 119.9(2) . . ?
C71 C66 C67 120.5(2) . . ?
C66 C67 C72 122.8(2) . . ?
C68 C67 C66 118.2(3) . . ?
C68 C67 C72 119.0(3) . . ?
C69 C68 C67 122.2(3) . . ?
C68 C69 C70 118.6(3) . . ?
C68 C69 C73 121.0(3) . . ?
C70 C69 C73 120.4(3) . . ?
C71 C70 C69 121.3(3) . . ?
C66 C71 C74 122.2(3) . . ?
C70 C71 C66 119.2(3) . . ?
C70 C71 C74 118.6(3) . . ?
C23 C75 C78 112.1(3) . . ?
C76 C75 C23 109.8(3) . . ?
C76 C75 C77 110.2(5) . . ?
C76 C75 C78 106.5(5) . . ?
C77 C75 C23 107.5(4) . . ?
C77 C75 C78 110.6(4) . . ?
C80 C79 C30 120.1(3) . . ?
C80 C79 C84 121.0(3) . . ?
C84 C79 C30 118.8(3) . . ?
C79 C80 C85 121.0(3) . . ?
C81 C80 C79 118.9(3) . . ?
C81 C80 C85 120.1(3) . . ?
C82 C81 C80 120.8(4) . . ?
C81 C82 C86 119.5(5) . . ?
C83 C82 C81 119.3(3) . . ?
C83 C82 C86 121.2(5) . . ?
C82 C83 C84 122.3(4) . . ?
C79 C84 C87 120.7(3) . . ?
C83 C84 C79 117.8(4) . . ?
C83 C84 C87 121.4(3) . . ?
C89 C88 C35 120.2(3) . . ?
C89 C88 C93 120.7(3) . . ?
C93 C88 C35 119.0(3) . . ?
C88 C89 C90 118.9(4) . . ?
C88 C89 C94 121.5(4) . . ?
C90 C89 C94 119.6(4) . . ?
C91 C90 C89 121.1(4) . . ?
C90 C91 C95 119.1(5) . . ?
C92 C91 C90 118.8(4) . . ?
C92 C91 C95 122.1(5) . . ?
C91 C92 C93 122.0(4) . . ?
C88 C93 C92 118.4(4) . . ?
C88 C93 C96 121.3(3) . . ?
C92 C93 C96 120.3(3) . . ?
C98 C97 C42 108.0(2) . . ?
C98 C97 C100 109.1(3) . . ?
C99 C97 C42 110.4(3) . . ?
C99 C97 C98 109.1(3) . . ?
C99 C97 C100 108.6(3) . . ?
C100 C97 C42 111.6(3) . . ?
C102 C101 C50 112.4(3) . . ?
C102 C101 C103 106.7(4) . . ?
C103 C101 C50 109.1(3) . . ?
C104 C101 C50 109.6(4) . . ?
C104 C101 C102 109.1(4) . . ?
C104 C101 C103 109.9(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.054
_oxdiff_exptl_absorpt_empirical_full_min 0.322

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.177 0.500 0.000 1565 243 ' '
2 0.153 0.729 0.469 7 1 ' '
3 0.847 0.271 0.531 7 1 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_158_sq
_database_code_depnum_ccdc_archive 'CCDC 1921946'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2019-06-10 deposited with the CCDC.	2019-08-30 downloaded from the CCDC.
;
_audit_creation_date             2017-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H50 N4 Pd'
_chemical_formula_sum            'C52 H50 N4 Pd'
_chemical_formula_weight         837.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 N8 H60 Pd2'
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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   14.3716(2)
_cell_length_b                   16.9373(2)
_cell_length_c                   21.8677(2)
_cell_angle_alpha                99.8281(10)
_cell_angle_beta                 106.8207(13)
_cell_angle_gamma                100.5416(12)
_cell_volume                     4865.73(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38915
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      72.4400
_cell_measurement_theta_min      4.0920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.338
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            66551
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         4.096
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  39.00   1.00    1.00    --   34.73 -38.00  30.00   71
  2  ω     21.00  70.00   1.00    1.00    --   34.73 -99.00  60.00   49
  3  ω     34.00  74.00   1.00    1.00    --   34.73 -99.00 150.00   40
  4  ω     37.00 112.00   1.00    2.50    --  107.46-111.00  60.00   75
  5  ω     49.00 126.00   1.00    2.50    --  107.46 -61.00  90.00   77
  6  ω     86.00 117.00   1.00    2.50    --  107.46  30.00 120.00   31
  7  ω     90.00 115.00   1.00    2.50    --  107.46  61.00 120.00   25
  8  ω    116.00 175.00   1.00    2.50    --  107.46  77.00 120.00   59
  9  ω    151.00 177.00   1.00    2.50    --  107.46  30.00 150.00   26
 10  ω    132.00 158.00   1.00    2.50    --  107.46  77.00  60.00   26
 11  ω    142.00 174.00   1.00    2.50    --  107.46  77.00  30.00   32
 12  ω    124.00 168.00   1.00    2.50    --  107.46  77.00 -60.00   44
 13  ω    124.00 168.00   1.00    2.50    --  107.46  77.00 -90.00   44
 14  ω    122.00 154.00   1.00    2.50    --  107.46  61.00-180.00   32
 15  ω    122.00 160.00   1.00    2.50    --  107.46  77.00-150.00   38
 16  ω    115.00 172.00   1.00    2.50    --  107.46  77.00-120.00   57
 17  ω    115.00 175.00   1.00    2.50    --  107.46  77.00-180.00   60
 18  ω     89.00 115.00   1.00    2.50    --  107.46  61.00-180.00   26
 19  ω     89.00 115.00   1.00    2.50    --  107.46  61.00-150.00   26
 20  ω     89.00 115.00   1.00    2.50    --  107.46  61.00-120.00   26
 21  ω     89.00 115.00   1.00    2.50    --  107.46  61.00 -90.00   26
 22  ω     89.00 115.00   1.00    2.50    --  107.46  61.00 -60.00   26
 23  ω     89.00 172.00   1.00    2.50    --  107.46  61.00 -30.00   83
 24  ω    119.00 168.00   1.00    2.50    --  107.46  30.00  60.00   49
 25  ω    119.00 175.00   1.00    2.50    --  107.46  77.00   0.00   56
 26  ω     89.00 115.00   1.00    2.50    --  107.46  61.00  30.00   26
 27  ω     89.00 115.00   1.00    2.50    --  107.46  61.00  60.00   26
 28  ω     89.00 115.00   1.00    2.50    --  107.46  61.00  90.00   26
 29  ω     81.00 107.00   1.00    2.50    --  107.46  77.00  60.00   26
 30  ω     81.00 174.00   1.00    2.50    --  107.46  77.00  90.00   93
 31  ω     89.00 115.00   1.00    2.50    --  107.46  61.00   0.00   26
 32  ω     81.00 107.00   1.00    2.50    --  107.46  77.00  30.00   26
 33  ω     81.00 107.00   1.00    2.50    --  107.46  77.00   0.00   26
 34  ω     81.00 107.00   1.00    2.50    --  107.46  77.00 -30.00   26
 35  ω     81.00 107.00   1.00    2.50    --  107.46  77.00 -60.00   26
 36  ω     81.00 107.00   1.00    2.50    --  107.46  77.00 -90.00   26
 37  ω     81.00 107.00   1.00    2.50    --  107.46  77.00-120.00   26
 38  ω     81.00 107.00   1.00    2.50    --  107.46  77.00-150.00   26
 39  ω     81.00 107.00   1.00    2.50    --  107.46  77.00-180.00   26
 40  ω     86.00 112.00   1.00    2.50    --  107.46  30.00-120.00   26
 41  ω     86.00 115.00   1.00    2.50    --  107.46  30.00-150.00   29
 42  ω     86.00 115.00   1.00    2.50    --  107.46  30.00-180.00   29
 43  ω     86.00 117.00   1.00    2.50    --  107.46  30.00 -90.00   31
 44  ω     86.00 130.00   1.00    2.50    --  107.46  30.00 -30.00   44
 45  ω     86.00 112.00   1.00    2.50    --  107.46  30.00  60.00   26
 46  ω     86.00 114.00   1.00    2.50    --  107.46  30.00  90.00   28
 47  ω     89.00 115.00   1.00    2.50    --  107.46  61.00 150.00   26
 48  ω     87.00 112.00   1.00    2.50    --  107.46  30.00 150.00   25
 49  ω     81.00 107.00   1.00    2.50    --  107.46  77.00 150.00   26
 50  ω     81.00 107.00   1.00    2.50    --  107.46  77.00 120.00   26
 51  ω     86.00 115.00   1.00    2.50    --  107.46  30.00  30.00   29
 52  ω     86.00 112.00   1.00    2.50    --  107.46  30.00 -60.00   26
 53  ω     47.00 104.00   1.00    1.00    --   34.73  38.00-150.00   57
 54  ω     74.00 100.00   1.00    1.00    --   34.73  38.00 -60.00   26
 55  ω     48.00  96.00   1.00    1.00    --   34.73  77.00-120.00   48
 56  ω     20.00  45.00   1.00    1.00    --   34.73  38.00-150.00   25
 57  ω     11.00  43.00   1.00    1.00    --   34.73  77.00-120.00   32
 58  ω     17.00  68.00   1.00    1.00    --   34.73  38.00 -60.00   51
 59  ω      8.00 102.00   1.00    1.00    --   34.73  77.00 -60.00   94
 60  ω     74.00 102.00   1.00    1.00    --   34.73  77.00  90.00   28
 61  ω     70.00 102.00   1.00    1.00    --   34.73  77.00 120.00   32
 62  ω     17.00 101.00   1.00    1.00    --   34.73  38.00  90.00   84
 63  ω     23.00  86.00   1.00    1.00    --   34.73-125.00 -30.00   63
 64  ω     41.00 122.00   1.00    2.50    --  107.46 -77.00 -90.00   81
 65  ω     56.00 115.00   1.00    2.50    --  107.46-111.00 -90.00   59
 66  ω     38.00 131.00   1.00    2.50    --  107.46 -93.00  92.00   93
 67  ω     10.00  62.00   1.00    1.00    --   34.73  77.00  90.00   52
 68  ω     16.00  66.00   1.00    1.00    --   34.73  77.00 120.00   50
 69  ω      9.00 102.00   1.00    1.00    --   34.73  77.00   0.00   93
 70  ω      8.00  73.00   1.00    1.00    --   34.73  77.00-180.00   65
 71  ω    -32.00  47.00   1.00    1.00    --   34.73 -57.00-180.00   79
 72  ω    -33.00  28.00   1.00    1.00    --   34.73 -77.00 -90.00   61
 73  ω    -33.00  41.00   1.00    1.00    --   34.73 -57.00 -30.00   74
 74  ω    -19.00  49.00   1.00    1.00    --   34.73 -38.00  90.00   68
 75  ω     -2.00  25.00   1.00    1.00    --   34.73  95.00  56.47   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0262329000
_diffrn_orient_matrix_UB_12      -0.0735960000
_diffrn_orient_matrix_UB_13      -0.0593595000
_diffrn_orient_matrix_UB_21      -0.0457081000
_diffrn_orient_matrix_UB_22      -0.0577014000
_diffrn_orient_matrix_UB_23      0.0367913000
_diffrn_orient_matrix_UB_31      -0.1028284000
_diffrn_orient_matrix_UB_32      0.0180584000
_diffrn_orient_matrix_UB_33      -0.0293893000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15309
_reflns_number_total             17137
_reflns_odcompleteness_completeness 99.78
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.524
_refine_diff_density_min         -1.985
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         17137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0903P)²+0.9599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1382
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C10(H10), C14(H14), C15(H15), C19(H19), C20(H20),
 C24(H24), C25(H25), C37(H37), C39(H39), C46(H46), C48(H48), C55(H55), C57(H57),
  C60(H60), C62(H62), C66(H66), C67(H67), C71(H71), C72(H72), C76(H76),
 C77(H77), C89(H89), C91(H91), C98(H98), C100(H100)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C82(H82A,H82B,
 H82C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C93(H93A,
 H93B,H93C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C102(H10A,H10B,H10C),
 C103(H10D,H10E,H10F), C104(H10G,H10H,H10I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.84813(2) 0.14956(2) 0.38658(2) 0.01358(8) Uani 1 1 d . . . . .
N1 N 0.7348(2) 0.11860(14) 0.30198(12) 0.0197(5) Uani 1 1 d . . . . .
N2 N 0.76488(19) 0.20794(13) 0.43141(11) 0.0171(5) Uani 1 1 d . . . . .
N3 N 0.96362(19) 0.18380(13) 0.47179(11) 0.0173(5) Uani 1 1 d . . . . .
N4 N 0.92756(19) 0.08797(13) 0.34102(11) 0.0164(5) Uani 1 1 d . . . . .
C1 C 0.6461(2) 0.14260(17) 0.29081(14) 0.0204(6) Uani 1 1 d . . . . .
C2 C 0.6128(2) 0.18912(17) 0.33574(14) 0.0193(6) Uani 1 1 d . . . . .
C3 C 0.5174(3) 0.20433(18) 0.31115(14) 0.0237(6) Uani 1 1 d . . . . .
H3 H 0.494376 0.235179 0.340442 0.028 Uiso 1 1 calc R . . . .
C4 C 0.4552(3) 0.17603(19) 0.24553(15) 0.0257(7) Uani 1 1 d . . . . .
C5 C 0.4906(3) 0.1281(2) 0.20195(15) 0.0279(7) Uani 1 1 d . . . . .
H5 H 0.450868 0.107136 0.158080 0.034 Uiso 1 1 calc R . . . .
C6 C 0.5841(3) 0.11216(19) 0.22416(14) 0.0241(6) Uani 1 1 d . . . . .
C7 C 0.6393(3) 0.06501(18) 0.19315(14) 0.0235(6) Uani 1 1 d . . . . .
C8 C 0.6208(3) 0.01977(19) 0.12955(14) 0.0253(7) Uani 1 1 d . . . . .
H8 H 0.561258 0.016124 0.096562 0.030 Uiso 1 1 calc R . . . .
C9 C 0.6918(3) -0.02033(18) 0.11511(14) 0.0244(6) Uani 1 1 d . . . . .
C10 C 0.7803(2) -0.01398(18) 0.16528(14) 0.0221(6) Uani 1 1 d . . . . .
H10 H 0.826551 -0.041545 0.155727 0.026 Uiso 1 1 calc R . . . .
C11 C 0.8028(2) 0.03247(17) 0.22999(13) 0.0191(6) Uani 1 1 d . . . . .
C12 C 0.7308(2) 0.07148(17) 0.24334(13) 0.0205(6) Uani 1 1 d . . . . .
C13 C 0.8983(2) 0.04176(16) 0.27853(13) 0.0175(6) Uani 1 1 d . . . . .
C14 C 0.9780(3) 0.00899(18) 0.26672(14) 0.0214(6) Uani 1 1 d . . . . .
H14 H 0.975385 -0.024639 0.227587 0.026 Uiso 1 1 calc R . . . .
C15 C 1.0582(2) 0.03568(17) 0.32270(14) 0.0214(6) Uani 1 1 d . . . . .
H15 H 1.120610 0.023974 0.329422 0.026 Uiso 1 1 calc R . . . .
C16 C 1.0275(2) 0.08590(16) 0.36988(13) 0.0172(6) Uani 1 1 d . . . . .
C17 C 1.0885(2) 0.12563(16) 0.43336(13) 0.0158(5) Uani 1 1 d . . . . .
C18 C 1.0588(2) 0.17089(16) 0.48095(13) 0.0167(6) Uani 1 1 d . . . . .
C19 C 1.1214(2) 0.20803(17) 0.54709(13) 0.0197(6) Uani 1 1 d . . . . .
H19 H 1.188926 0.209613 0.565199 0.024 Uiso 1 1 calc R . . . .
C20 C 1.0634(2) 0.24077(17) 0.57880(13) 0.0203(6) Uani 1 1 d . . . . .
H20 H 1.083883 0.268046 0.622925 0.024 Uiso 1 1 calc R . . . .
C21 C 0.9662(2) 0.22573(16) 0.53230(13) 0.0169(6) Uani 1 1 d . . . . .
C22 C 0.8843(2) 0.25043(16) 0.54512(13) 0.0176(6) Uani 1 1 d . . . . .
C23 C 0.7930(2) 0.24320(16) 0.49827(13) 0.0174(6) Uani 1 1 d . . . . .
C24 C 0.7138(2) 0.27552(18) 0.51158(14) 0.0211(6) Uani 1 1 d . . . . .
H24 H 0.713704 0.301790 0.552530 0.025 Uiso 1 1 calc R . . . .
C25 C 0.6389(2) 0.26079(18) 0.45347(14) 0.0216(6) Uani 1 1 d . . . . .
H25 H 0.578184 0.275544 0.446789 0.026 Uiso 1 1 calc R . . . .
C26 C 0.6719(2) 0.21783(16) 0.40411(14) 0.0182(6) Uani 1 1 d . . . . .
C27 C 0.3503(3) 0.1923(2) 0.22383(15) 0.0317(7) Uani 1 1 d . . . . .
C28 C 0.2784(3) 0.1306(3) 0.24388(19) 0.0438(9) Uani 1 1 d . . . . .
H28A H 0.274971 0.075155 0.222473 0.066 Uiso 1 1 calc GR . . . .
H28B H 0.212796 0.140787 0.230957 0.066 Uiso 1 1 calc GR . . . .
H28C H 0.302717 0.137269 0.290690 0.066 Uiso 1 1 calc GR . . . .
C29 C 0.3525(4) 0.2802(3) 0.2560(2) 0.0503(11) Uani 1 1 d . . . . .
H29A H 0.374015 0.287649 0.302957 0.075 Uiso 1 1 calc GR . . . .
H29B H 0.286528 0.289330 0.241002 0.075 Uiso 1 1 calc GR . . . .
H29C H 0.398276 0.318841 0.244474 0.075 Uiso 1 1 calc GR . . . .
C30 C 0.3107(3) 0.1817(3) 0.14888(16) 0.0426(10) Uani 1 1 d . . . . .
H30A H 0.359709 0.214631 0.135540 0.064 Uiso 1 1 calc GR . . . .
H30B H 0.249503 0.199374 0.136955 0.064 Uiso 1 1 calc GR . . . .
H30C H 0.298303 0.124636 0.127363 0.064 Uiso 1 1 calc GR . . . .
C31 C 0.6724(3) -0.0660(2) 0.04392(15) 0.0292(7) Uani 1 1 d . . . . .
C32 C 0.5710(3) -0.1294(2) 0.01767(17) 0.0375(8) Uani 1 1 d . . . . .
H32A H 0.569523 -0.166554 0.046176 0.056 Uiso 1 1 calc GR . . . .
H32B H 0.561522 -0.160149 -0.025759 0.056 Uiso 1 1 calc GR . . . .
H32C H 0.518414 -0.101327 0.016115 0.056 Uiso 1 1 calc GR . . . .
C33 C 0.6713(3) -0.0021(2) 0.00133(16) 0.0385(9) Uani 1 1 d . . . . .
H33A H 0.623792 0.029301 0.006708 0.058 Uiso 1 1 calc GR . . . .
H33B H 0.652534 -0.030323 -0.044045 0.058 Uiso 1 1 calc GR . . . .
H33C H 0.736896 0.034401 0.014826 0.058 Uiso 1 1 calc GR . . . .
C34 C 0.7527(3) -0.1113(2) 0.03778(16) 0.0407(9) Uani 1 1 d . . . . .
H34A H 0.816335 -0.072003 0.050943 0.061 Uiso 1 1 calc GR . . . .
H34B H 0.735888 -0.140826 -0.007056 0.061 Uiso 1 1 calc GR . . . .
H34C H 0.756477 -0.149548 0.065597 0.061 Uiso 1 1 calc GR . . . .
C35 C 1.1957(2) 0.11865(16) 0.45348(13) 0.0170(6) Uani 1 1 d . . . . .
C36 C 1.2232(2) 0.05989(16) 0.48841(13) 0.0189(6) Uani 1 1 d . . . . .
C37 C 1.3229(2) 0.05647(17) 0.50829(14) 0.0229(6) Uani 1 1 d . . . . .
H37 H 1.341384 0.017193 0.531165 0.028 Uiso 1 1 calc R . . . .
C38 C 1.3962(2) 0.11049(18) 0.49486(15) 0.0244(6) Uani 1 1 d . . . . .
C39 C 1.3663(2) 0.16626(18) 0.45852(14) 0.0223(6) Uani 1 1 d . . . . .
H39 H 1.413955 0.200995 0.447707 0.027 Uiso 1 1 calc R . . . .
C40 C 1.2676(2) 0.17197(17) 0.43775(13) 0.0191(6) Uani 1 1 d . . . . .
C41 C 1.1455(3) 0.00070(18) 0.50419(15) 0.0251(7) Uani 1 1 d . . . . .
H41A H 1.121620 0.030932 0.535217 0.038 Uiso 1 1 calc GR . . . .
H41B H 1.175404 -0.039825 0.522735 0.038 Uiso 1 1 calc GR . . . .
H41C H 1.090475 -0.026470 0.464616 0.038 Uiso 1 1 calc GR . . . .
C42 C 1.5056(3) 0.1108(2) 0.52138(19) 0.0361(8) Uani 1 1 d . . . . .
H42A H 1.541183 0.160898 0.554412 0.054 Uiso 1 1 calc GR . . . .
H42B H 1.533248 0.107507 0.486226 0.054 Uiso 1 1 calc GR . . . .
H42C H 1.512067 0.064148 0.540372 0.054 Uiso 1 1 calc GR . . . .
C43 C 1.2382(3) 0.23536(18) 0.39986(15) 0.0251(7) Uani 1 1 d . . . . .
H43A H 1.194751 0.207680 0.356022 0.038 Uiso 1 1 calc GR . . . .
H43B H 1.297306 0.270540 0.397996 0.038 Uiso 1 1 calc GR . . . .
H43C H 1.203820 0.268112 0.421498 0.038 Uiso 1 1 calc GR . . . .
C44 C 0.8966(2) 0.28947(18) 0.61489(13) 0.0196(6) Uani 1 1 d . . . . .
C45 C 0.8621(2) 0.24026(19) 0.65353(14) 0.0238(6) Uani 1 1 d . . . . .
C46 C 0.8715(3) 0.2781(2) 0.71781(15) 0.0288(7) Uani 1 1 d . . . . .
H46 H 0.848764 0.246194 0.743651 0.035 Uiso 1 1 calc R . . . .
C47 C 0.9137(3) 0.3619(2) 0.74398(16) 0.0314(8) Uani 1 1 d . . . . .
C48 C 0.9465(2) 0.4095(2) 0.70490(16) 0.0280(7) Uani 1 1 d . . . . .
H48 H 0.974447 0.465874 0.722133 0.034 Uiso 1 1 calc R . . . .
C49 C 0.9383(2) 0.37461(18) 0.64041(15) 0.0220(6) Uani 1 1 d . . . . .
C50 C 0.8154(3) 0.1493(2) 0.62698(17) 0.0354(8) Uani 1 1 d . . . . .
H50A H 0.753908 0.140785 0.591566 0.053 Uiso 1 1 calc GR . . . .
H50B H 0.801863 0.125564 0.661297 0.053 Uiso 1 1 calc GR . . . .
H50C H 0.860740 0.123294 0.611098 0.053 Uiso 1 1 calc GR . . . .
C51 C 0.9235(3) 0.4005(3) 0.81404(18) 0.0488(11) Uani 1 1 d . . . . .
H51A H 0.979724 0.388546 0.843913 0.073 Uiso 1 1 calc GR . . . .
H51B H 0.863382 0.378217 0.822603 0.073 Uiso 1 1 calc GR . . . .
H51C H 0.933431 0.459326 0.820007 0.073 Uiso 1 1 calc GR . . . .
C52 C 0.9744(3) 0.42732(18) 0.59894(16) 0.0277(7) Uani 1 1 d . . . . .
H52A H 1.032098 0.412676 0.591143 0.042 Uiso 1 1 calc GR . . . .
H52B H 0.991986 0.484529 0.621542 0.042 Uiso 1 1 calc GR . . . .
H52C H 0.922010 0.418364 0.557691 0.042 Uiso 1 1 calc GR . . . .
Pd2 Pd 0.72856(2) 0.56458(2) 0.26636(2) 0.01719(8) Uani 1 1 d . . . . .
N5 N 0.77956(19) 0.51116(14) 0.19897(12) 0.0182(5) Uani 1 1 d . . . . .
N6 N 0.6819(2) 0.64222(15) 0.20858(12) 0.0223(5) Uani 1 1 d . . . . .
N7 N 0.67724(19) 0.61949(14) 0.33509(12) 0.0180(5) Uani 1 1 d . . . . .
N8 N 0.77169(19) 0.48392(14) 0.32172(11) 0.0179(5) Uani 1 1 d . . . . .
C53 C 0.7783(2) 0.53250(17) 0.14070(14) 0.0198(6) Uani 1 1 d . . . . .
C54 C 0.7393(3) 0.59460(18) 0.11603(15) 0.0245(7) Uani 1 1 d . . . . .
C55 C 0.7499(3) 0.60579(19) 0.05486(15) 0.0272(7) Uani 1 1 d . . . . .
H55 H 0.725771 0.647456 0.037657 0.033 Uiso 1 1 calc R . . . .
C56 C 0.7943(3) 0.5578(2) 0.02006(16) 0.0278(7) Uani 1 1 d . . . . .
C57 C 0.8294(3) 0.49347(19) 0.04541(16) 0.0265(7) Uani 1 1 d . . . . .
H57 H 0.857664 0.459209 0.022135 0.032 Uiso 1 1 calc R . . . .
C58 C 0.8218(2) 0.48160(17) 0.10500(15) 0.0213(6) Uani 1 1 d . . . . .
C59 C 0.8517(2) 0.42482(18) 0.14450(15) 0.0208(6) Uani 1 1 d . . . . .
C60 C 0.8972(2) 0.36057(18) 0.13644(15) 0.0241(6) Uani 1 1 d . . . . .
H60 H 0.914089 0.346755 0.098726 0.029 Uiso 1 1 calc R . . . .
C61 C 0.9181(2) 0.31559(18) 0.18587(15) 0.0234(6) Uani 1 1 d . . . . .
C62 C 0.8892(2) 0.33699(17) 0.24035(14) 0.0213(6) Uani 1 1 d . . . . .
H62 H 0.902196 0.307259 0.272593 0.026 Uiso 1 1 calc R . . . .
C63 C 0.8408(2) 0.40179(16) 0.24972(14) 0.0183(6) Uani 1 1 d . . . . .
C64 C 0.8237(2) 0.44612(16) 0.20106(14) 0.0187(6) Uani 1 1 d . . . . .
C65 C 0.8128(2) 0.42025(17) 0.30684(14) 0.0197(6) Uani 1 1 d . . . . .
C66 C 0.8261(2) 0.37597(17) 0.35788(14) 0.0201(6) Uani 1 1 d . . . . .
H66 H 0.852143 0.329616 0.358805 0.024 Uiso 1 1 calc R . . . .
C67 C 0.7939(2) 0.41414(17) 0.40421(15) 0.0222(6) Uani 1 1 d . . . . .
H67 H 0.794011 0.399101 0.443191 0.027 Uiso 1 1 calc R . . . .
C68 C 0.7595(2) 0.48209(17) 0.38256(14) 0.0193(6) Uani 1 1 d . . . . .
C69 C 0.7209(2) 0.53548(17) 0.41676(14) 0.0201(6) Uani 1 1 d . . . . .
C70 C 0.6816(2) 0.59957(17) 0.39436(14) 0.0197(6) Uani 1 1 d . . . . .
C71 C 0.6389(2) 0.65283(17) 0.42940(15) 0.0221(6) Uani 1 1 d . . . . .
H71 H 0.633559 0.652336 0.470732 0.027 Uiso 1 1 calc R . . . .
C72 C 0.6072(2) 0.70454(18) 0.39142(15) 0.0213(6) Uani 1 1 d . . . . .
H72 H 0.576163 0.746082 0.401857 0.026 Uiso 1 1 calc R . . . .
C73 C 0.6304(2) 0.68332(17) 0.33240(14) 0.0204(6) Uani 1 1 d . . . . .
C74 C 0.6088(2) 0.72242(17) 0.27991(15) 0.0216(6) Uani 1 1 d . . . . .
C75 C 0.6319(3) 0.70224(18) 0.22328(15) 0.0259(7) Uani 1 1 d . . . . .
C76 C 0.6095(3) 0.7421(2) 0.16993(16) 0.0323(8) Uani 1 1 d . . . . .
H76 H 0.576228 0.784250 0.167087 0.039 Uiso 1 1 calc R . . . .
C77 C 0.6461(3) 0.7069(2) 0.12434(17) 0.0364(8) Uani 1 1 d . . . . .
H77 H 0.642407 0.720471 0.084405 0.044 Uiso 1 1 calc R . . . .
C78 C 0.6909(3) 0.64535(19) 0.14869(15) 0.0270(7) Uani 1 1 d . . . . .
C79 C 0.8058(3) 0.5706(2) -0.04563(19) 0.0379(9) Uani 1 1 d . . . . .
C80 C 0.7708(3) 0.6460(2) -0.06357(18) 0.0385(9) Uani 1 1 d . . . . .
H80A H 0.700304 0.637329 -0.070384 0.058 Uiso 1 1 calc GR . . . .
H80B H 0.783319 0.654160 -0.103140 0.058 Uiso 1 1 calc GR . . . .
H80C H 0.806886 0.694034 -0.028457 0.058 Uiso 1 1 calc GR . . . .
C81 C 0.9161(4) 0.5821(3) -0.0406(2) 0.0572(13) Uani 1 1 d . . . . .
H81A H 0.956237 0.628635 -0.005147 0.086 Uiso 1 1 calc GR . . . .
H81B H 0.923896 0.591553 -0.081070 0.086 Uiso 1 1 calc GR . . . .
H81C H 0.937354 0.533215 -0.032374 0.086 Uiso 1 1 calc GR . . . .
C82 C 0.7439(4) 0.4931(3) -0.10023(19) 0.0568(13) Uani 1 1 d . . . . .
H82A H 0.762609 0.445072 -0.087655 0.085 Uiso 1 1 calc GR . . . .
H82B H 0.756699 0.497891 -0.140334 0.085 Uiso 1 1 calc GR . . . .
H82C H 0.673867 0.487796 -0.106802 0.085 Uiso 1 1 calc GR . . . .
C83 C 0.9658(3) 0.2429(2) 0.17592(17) 0.0300(7) Uani 1 1 d . . . . .
C84 C 1.0074(3) 0.2176(2) 0.24049(19) 0.0397(9) Uani 1 1 d . . . . .
H84A H 1.055359 0.264198 0.272568 0.059 Uiso 1 1 calc GR . . . .
H84B H 1.039511 0.173620 0.233062 0.059 Uiso 1 1 calc GR . . . .
H84C H 0.953514 0.199157 0.256321 0.059 Uiso 1 1 calc GR . . . .
C85 C 1.0523(3) 0.2646(2) 0.1498(2) 0.0402(9) Uani 1 1 d . . . . .
H85A H 1.026979 0.274019 0.106629 0.060 Uiso 1 1 calc GR . . . .
H85B H 1.084485 0.219776 0.147531 0.060 Uiso 1 1 calc GR . . . .
H85C H 1.099952 0.313714 0.178665 0.060 Uiso 1 1 calc GR . . . .
C86 C 0.8853(3) 0.1701(2) 0.12582(19) 0.0407(9) Uani 1 1 d . . . . .
H86A H 0.831060 0.155329 0.142257 0.061 Uiso 1 1 calc GR . . . .
H86B H 0.913779 0.123658 0.118765 0.061 Uiso 1 1 calc GR . . . .
H86C H 0.860671 0.185564 0.085015 0.061 Uiso 1 1 calc GR . . . .
C87 C 0.7158(3) 0.52247(17) 0.48215(15) 0.0215(6) Uani 1 1 d . . . . .
C88 C 0.6274(3) 0.47151(18) 0.48328(17) 0.0272(7) Uani 1 1 d . . . . .
C89 C 0.6229(3) 0.4586(2) 0.54386(18) 0.0342(8) Uani 1 1 d . . . . .
H89 H 0.565195 0.424743 0.545332 0.041 Uiso 1 1 calc R . . . .
C90 C 0.7012(3) 0.4946(2) 0.60132(18) 0.0361(9) Uani 1 1 d . . . . .
C91 C 0.7888(3) 0.5447(2) 0.59893(16) 0.0316(8) Uani 1 1 d . . . . .
H91 H 0.841963 0.569339 0.637739 0.038 Uiso 1 1 calc R . . . .
C92 C 0.7977(3) 0.55831(18) 0.53966(15) 0.0246(7) Uani 1 1 d . . . . .
C93 C 0.5409(3) 0.4309(2) 0.42032(19) 0.0351(8) Uani 1 1 d . . . . .
H93A H 0.517395 0.472649 0.399924 0.053 Uiso 1 1 calc GR . . . .
H93B H 0.487403 0.398325 0.430147 0.053 Uiso 1 1 calc GR . . . .
H93C H 0.562924 0.395843 0.390944 0.053 Uiso 1 1 calc GR . . . .
C94 C 0.6946(4) 0.4808(3) 0.6669(2) 0.0567(13) Uani 1 1 d . . . . .
H94A H 0.727950 0.438555 0.678408 0.085 Uiso 1 1 calc GR . . . .
H94B H 0.625438 0.463719 0.663470 0.085 Uiso 1 1 calc GR . . . .
H94C H 0.726218 0.531241 0.700166 0.085 Uiso 1 1 calc GR . . . .
C95 C 0.8939(3) 0.6100(2) 0.53815(15) 0.0299(7) Uani 1 1 d . . . . .
H95A H 0.932123 0.574373 0.523714 0.045 Uiso 1 1 calc GR . . . .
H95B H 0.932163 0.643454 0.581440 0.045 Uiso 1 1 calc GR . . . .
H95C H 0.878653 0.644977 0.508333 0.045 Uiso 1 1 calc GR . . . .
C96 C 0.5566(3) 0.79134(18) 0.28764(14) 0.0232(6) Uani 1 1 d . . . . .
C97 C 0.4534(3) 0.7725(2) 0.27568(17) 0.0315(7) Uani 1 1 d . . . . .
C98 C 0.4085(3) 0.8376(2) 0.28751(19) 0.0346(8) Uani 1 1 d . . . . .
H98 H 0.339792 0.825668 0.280107 0.042 Uiso 1 1 calc R . . . .
C99 C 0.4631(3) 0.9188(2) 0.30983(17) 0.0322(8) Uani 1 1 d . . . . .
C100 C 0.5645(3) 0.93596(19) 0.31917(16) 0.0294(7) Uani 1 1 d . . . . .
H100 H 0.601426 0.990731 0.332573 0.035 Uiso 1 1 calc R . . . .
C101 C 0.6131(2) 0.87333(18) 0.30906(14) 0.0229(6) Uani 1 1 d . . . . .
C102 C 0.3901(3) 0.6846(2) 0.2483(2) 0.0470(10) Uani 1 1 d . . . . .
H10A H 0.390166 0.665029 0.204423 0.070 Uiso 1 1 calc GR . . . .
H10B H 0.322606 0.683065 0.247394 0.070 Uiso 1 1 calc GR . . . .
H10C H 0.417364 0.650054 0.275583 0.070 Uiso 1 1 calc GR . . . .
C103 C 0.4124(4) 0.9878(2) 0.3229(2) 0.0464(10) Uani 1 1 d . . . . .
H10D H 0.416705 0.999693 0.368295 0.070 Uiso 1 1 calc GR . . . .
H10E H 0.343219 0.970960 0.295559 0.070 Uiso 1 1 calc GR . . . .
H10F H 0.445184 1.036387 0.313131 0.070 Uiso 1 1 calc GR . . . .
C104 C 0.7250(3) 0.8952(2) 0.32072(17) 0.0316(7) Uani 1 1 d . . . . .
H10G H 0.756092 0.860045 0.345818 0.047 Uiso 1 1 calc GR . . . .
H10H H 0.753329 0.951856 0.344513 0.047 Uiso 1 1 calc GR . . . .
H10I H 0.736487 0.887488 0.279224 0.047 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
Pd1 N1 1.990(3) . ?
Pd1 N2 2.037(2) . ?
Pd1 N3 2.013(2) . ?
Pd1 N4 2.031(2) . ?
N1 C1 1.376(4) . ?
N1 C12 1.369(4) . ?
N2 C23 1.389(4) . ?
N2 C26 1.351(4) . ?
N3 C18 1.387(4) . ?
N3 C21 1.378(4) . ?
N4 C13 1.356(4) . ?
N4 C16 1.401(4) . ?
C1 C2 1.401(4) . ?
C1 C6 1.417(4) . ?
C2 C3 1.408(4) . ?
C2 C26 1.435(4) . ?
C3 C4 1.398(4) . ?
C4 C5 1.412(4) . ?
C4 C27 1.536(5) . ?
C5 C6 1.384(5) . ?
C6 C7 1.444(4) . ?
C7 C8 1.393(4) . ?
C7 C12 1.420(4) . ?
C8 C9 1.403(5) . ?
C9 C10 1.391(4) . ?
C9 C31 1.536(4) . ?
C10 C11 1.410(4) . ?
C11 C12 1.397(4) . ?
C11 C13 1.433(4) . ?
C13 C14 1.430(4) . ?
C14 C15 1.354(4) . ?
C15 C16 1.444(4) . ?
C16 C17 1.382(4) . ?
C17 C18 1.399(4) . ?
C17 C35 1.508(4) . ?
C18 C19 1.423(4) . ?
C19 C20 1.361(4) . ?
C20 C21 1.418(4) . ?
C21 C22 1.403(4) . ?
C22 C23 1.381(4) . ?
C22 C44 1.501(4) . ?
C23 C24 1.430(4) . ?
C24 C25 1.355(4) . ?
C25 C26 1.440(4) . ?
C27 C28 1.542(5) . ?
C27 C29 1.525(5) . ?
C27 C30 1.538(4) . ?
C31 C32 1.530(5) . ?
C31 C33 1.543(5) . ?
C31 C34 1.521(5) . ?
C35 C36 1.400(4) . ?
C35 C40 1.405(4) . ?
C36 C37 1.386(5) . ?
C36 C41 1.517(4) . ?
C37 C38 1.398(4) . ?
C38 C39 1.384(4) . ?
C38 C42 1.509(5) . ?
C39 C40 1.385(4) . ?
C40 C43 1.512(4) . ?
C44 C45 1.409(4) . ?
C44 C49 1.402(4) . ?
C45 C46 1.399(4) . ?
C45 C50 1.501(4) . ?
C46 C47 1.384(5) . ?
C47 C48 1.389(5) . ?
C47 C51 1.515(4) . ?
C48 C49 1.395(4) . ?
C49 C52 1.506(4) . ?
Pd2 N5 1.985(2) . ?
Pd2 N6 2.043(2) . ?
Pd2 N7 2.021(2) . ?
Pd2 N8 2.039(2) . ?
N5 C53 1.379(4) . ?
N5 C64 1.369(4) . ?
N6 C75 1.394(4) . ?
N6 C78 1.362(4) . ?
N7 C70 1.381(4) . ?
N7 C73 1.375(4) . ?
N8 C65 1.357(4) . ?
N8 C68 1.396(4) . ?
C53 C54 1.395(4) . ?
C53 C58 1.411(4) . ?
C54 C55 1.429(4) . ?
C54 C78 1.424(5) . ?
C55 C56 1.381(5) . ?
C56 C57 1.412(5) . ?
C56 C79 1.539(4) . ?
C57 C58 1.384(4) . ?
C58 C59 1.441(4) . ?
C59 C60 1.380(4) . ?
C59 C64 1.418(4) . ?
C60 C61 1.420(4) . ?
C61 C62 1.385(4) . ?
C61 C83 1.530(4) . ?
C62 C63 1.419(4) . ?
C63 C64 1.395(4) . ?
C63 C65 1.423(4) . ?
C65 C66 1.435(4) . ?
C66 C67 1.348(4) . ?
C67 C68 1.433(4) . ?
C68 C69 1.370(4) . ?
C69 C70 1.408(4) . ?
C69 C87 1.503(4) . ?
C70 C71 1.420(4) . ?
C71 C72 1.356(4) . ?
C72 C73 1.429(4) . ?
C73 C74 1.407(4) . ?
C74 C75 1.377(4) . ?
C74 C96 1.511(4) . ?
C75 C76 1.432(4) . ?
C76 C77 1.357(5) . ?
C77 C78 1.422(5) . ?
C79 C80 1.527(5) . ?
C79 C81 1.530(6) . ?
C79 C82 1.537(6) . ?
C83 C84 1.532(5) . ?
C83 C85 1.524(5) . ?
C83 C86 1.531(5) . ?
C87 C88 1.408(4) . ?
C87 C92 1.399(5) . ?
C88 C89 1.397(5) . ?
C88 C93 1.513(5) . ?
C89 C90 1.374(6) . ?
C90 C91 1.404(5) . ?
C90 C94 1.518(4) . ?
C91 C92 1.392(4) . ?
C92 C95 1.507(5) . ?
C96 C97 1.394(5) . ?
C96 C101 1.398(4) . ?
C97 C98 1.399(5) . ?
C97 C102 1.512(5) . ?
C98 C99 1.380(5) . ?
C99 C100 1.380(5) . ?
C99 C103 1.514(5) . ?
C100 C101 1.394(5) . ?
C101 C104 1.517(5) . ?

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
N1 Pd1 N2 89.76(10) . . ?
N1 Pd1 N3 178.54(9) . . ?
N1 Pd1 N4 89.25(10) . . ?
N3 Pd1 N2 89.95(10) . . ?
N3 Pd1 N4 91.09(10) . . ?
N4 Pd1 N2 178.16(8) . . ?
C1 N1 Pd1 126.33(19) . . ?
C12 N1 Pd1 127.0(2) . . ?
C12 N1 C1 106.6(2) . . ?
C23 N2 Pd1 125.5(2) . . ?
C26 N2 Pd1 128.23(19) . . ?
C26 N2 C23 106.2(2) . . ?
C18 N3 Pd1 126.31(18) . . ?
C21 N3 Pd1 128.0(2) . . ?
C21 N3 C18 105.7(2) . . ?
C13 N4 Pd1 129.0(2) . . ?
C13 N4 C16 105.8(2) . . ?
C16 N4 Pd1 125.21(18) . . ?
N1 C1 C2 128.7(3) . . ?
N1 C1 C6 111.3(3) . . ?
C2 C1 C6 120.1(3) . . ?
C1 C2 C3 117.0(3) . . ?
C1 C2 C26 121.4(3) . . ?
C3 C2 C26 121.6(3) . . ?
C4 C3 C2 124.2(3) . . ?
C3 C4 C5 117.2(3) . . ?
C3 C4 C27 120.5(3) . . ?
C5 C4 C27 122.2(3) . . ?
C6 C5 C4 120.3(3) . . ?
C1 C6 C7 105.3(3) . . ?
C5 C6 C1 121.2(3) . . ?
C5 C6 C7 133.5(3) . . ?
C8 C7 C6 134.4(3) . . ?
C8 C7 C12 119.9(3) . . ?
C12 C7 C6 105.7(3) . . ?
C7 C8 C9 120.2(3) . . ?
C8 C9 C31 119.3(3) . . ?
C10 C9 C8 118.8(3) . . ?
C10 C9 C31 121.8(3) . . ?
C9 C10 C11 122.8(3) . . ?
C10 C11 C13 120.4(3) . . ?
C12 C11 C10 117.4(3) . . ?
C12 C11 C13 122.2(3) . . ?
N1 C12 C7 111.1(3) . . ?
N1 C12 C11 128.1(3) . . ?
C11 C12 C7 120.9(3) . . ?
N4 C13 C11 124.2(3) . . ?
N4 C13 C14 110.6(3) . . ?
C14 C13 C11 125.0(3) . . ?
C15 C14 C13 107.8(3) . . ?
C14 C15 C16 106.4(3) . . ?
N4 C16 C15 109.4(2) . . ?
C17 C16 N4 126.0(3) . . ?
C17 C16 C15 124.5(3) . . ?
C16 C17 C18 125.5(3) . . ?
C16 C17 C35 117.4(2) . . ?
C18 C17 C35 117.1(2) . . ?
N3 C18 C17 125.5(3) . . ?
N3 C18 C19 109.8(2) . . ?
C17 C18 C19 124.7(3) . . ?
C20 C19 C18 106.9(3) . . ?
C19 C20 C21 107.5(2) . . ?
N3 C21 C20 110.0(3) . . ?
N3 C21 C22 124.5(3) . . ?
C22 C21 C20 125.5(3) . . ?
C21 C22 C44 118.0(3) . . ?
C23 C22 C21 125.2(3) . . ?
C23 C22 C44 116.8(3) . . ?
N2 C23 C24 109.3(3) . . ?
C22 C23 N2 126.4(3) . . ?
C22 C23 C24 124.2(3) . . ?
C25 C24 C23 107.3(3) . . ?
C24 C25 C26 106.6(3) . . ?
N2 C26 C2 125.4(3) . . ?
N2 C26 C25 110.5(3) . . ?
C2 C26 C25 124.1(3) . . ?
C4 C27 C28 109.0(3) . . ?
C4 C27 C30 110.7(3) . . ?
C29 C27 C4 110.9(3) . . ?
C29 C27 C28 109.2(3) . . ?
C29 C27 C30 107.7(3) . . ?
C30 C27 C28 109.3(3) . . ?
C9 C31 C33 108.5(3) . . ?
C32 C31 C9 110.0(3) . . ?
C32 C31 C33 109.3(3) . . ?
C34 C31 C9 112.5(3) . . ?
C34 C31 C32 108.1(3) . . ?
C34 C31 C33 108.4(3) . . ?
C36 C35 C17 119.9(2) . . ?
C36 C35 C40 120.4(3) . . ?
C40 C35 C17 119.7(3) . . ?
C35 C36 C41 120.7(3) . . ?
C37 C36 C35 118.8(3) . . ?
C37 C36 C41 120.4(3) . . ?
C36 C37 C38 121.7(3) . . ?
C37 C38 C42 121.3(3) . . ?
C39 C38 C37 118.1(3) . . ?
C39 C38 C42 120.6(3) . . ?
C38 C39 C40 122.1(3) . . ?
C35 C40 C43 120.6(3) . . ?
C39 C40 C35 118.8(3) . . ?
C39 C40 C43 120.6(3) . . ?
C45 C44 C22 119.3(2) . . ?
C49 C44 C22 120.2(2) . . ?
C49 C44 C45 120.4(3) . . ?
C44 C45 C50 121.5(3) . . ?
C46 C45 C44 118.5(3) . . ?
C46 C45 C50 120.0(3) . . ?
C47 C46 C45 121.7(3) . . ?
C46 C47 C48 118.9(3) . . ?
C46 C47 C51 120.2(3) . . ?
C48 C47 C51 121.0(3) . . ?
C47 C48 C49 121.5(3) . . ?
C44 C49 C52 120.4(3) . . ?
C48 C49 C44 118.9(3) . . ?
C48 C49 C52 120.6(3) . . ?
N5 Pd2 N6 89.84(10) . . ?
N5 Pd2 N7 179.70(10) . . ?
N5 Pd2 N8 89.39(10) . . ?
N7 Pd2 N6 90.07(10) . . ?
N7 Pd2 N8 90.71(10) . . ?
N8 Pd2 N6 178.11(9) . . ?
C53 N5 Pd2 126.9(2) . . ?
C64 N5 Pd2 127.07(19) . . ?
C64 N5 C53 106.0(2) . . ?
C75 N6 Pd2 125.6(2) . . ?
C78 N6 Pd2 128.0(2) . . ?
C78 N6 C75 106.5(3) . . ?
C70 N7 Pd2 126.6(2) . . ?
C73 N7 Pd2 127.37(19) . . ?
C73 N7 C70 106.1(2) . . ?
C65 N8 Pd2 128.27(19) . . ?
C65 N8 C68 106.4(2) . . ?
C68 N8 Pd2 125.3(2) . . ?
N5 C53 C54 127.5(3) . . ?
N5 C53 C58 111.6(3) . . ?
C54 C53 C58 120.9(3) . . ?
C53 C54 C55 116.5(3) . . ?
C53 C54 C78 123.2(3) . . ?
C78 C54 C55 120.3(3) . . ?
C56 C55 C54 123.2(3) . . ?
C55 C56 C57 118.6(3) . . ?
C55 C56 C79 122.8(3) . . ?
C57 C56 C79 118.6(3) . . ?
C58 C57 C56 119.8(3) . . ?
C53 C58 C59 105.4(3) . . ?
C57 C58 C53 120.9(3) . . ?
C57 C58 C59 133.7(3) . . ?
C60 C59 C58 133.4(3) . . ?
C60 C59 C64 121.1(3) . . ?
C64 C59 C58 105.5(3) . . ?
C59 C60 C61 119.8(3) . . ?
C60 C61 C83 119.7(3) . . ?
C62 C61 C60 118.0(3) . . ?
C62 C61 C83 122.2(3) . . ?
C61 C62 C63 123.6(3) . . ?
C62 C63 C65 120.7(3) . . ?
C64 C63 C62 116.9(3) . . ?
C64 C63 C65 122.4(3) . . ?
N5 C64 C59 111.5(3) . . ?
N5 C64 C63 128.0(3) . . ?
C63 C64 C59 120.5(3) . . ?
N8 C65 C63 124.7(3) . . ?
N8 C65 C66 110.1(3) . . ?
C63 C65 C66 125.2(3) . . ?
C67 C66 C65 107.2(3) . . ?
C66 C67 C68 107.6(3) . . ?
N8 C68 C67 108.7(3) . . ?
C69 C68 N8 126.6(3) . . ?
C69 C68 C67 124.7(3) . . ?
C68 C69 C70 125.2(3) . . ?
C68 C69 C87 117.6(3) . . ?
C70 C69 C87 117.2(3) . . ?
N7 C70 C69 125.6(3) . . ?
N7 C70 C71 109.8(3) . . ?
C69 C70 C71 124.7(3) . . ?
C72 C71 C70 107.3(3) . . ?
C71 C72 C73 107.2(3) . . ?
N7 C73 C72 109.6(3) . . ?
N7 C73 C74 125.5(3) . . ?
C74 C73 C72 124.9(3) . . ?
C73 C74 C96 116.4(3) . . ?
C75 C74 C73 124.7(3) . . ?
C75 C74 C96 118.9(3) . . ?
N6 C75 C76 108.8(3) . . ?
C74 C75 N6 126.7(3) . . ?
C74 C75 C76 124.5(3) . . ?
C77 C76 C75 107.1(3) . . ?
C76 C77 C78 107.6(3) . . ?
N6 C78 C54 124.5(3) . . ?
N6 C78 C77 110.1(3) . . ?
C77 C78 C54 125.5(3) . . ?
C80 C79 C56 111.9(3) . . ?
C80 C79 C81 108.9(3) . . ?
C80 C79 C82 109.4(3) . . ?
C81 C79 C56 109.2(3) . . ?
C81 C79 C82 108.4(4) . . ?
C82 C79 C56 109.0(3) . . ?
C61 C83 C84 111.5(3) . . ?
C61 C83 C86 108.0(3) . . ?
C85 C83 C61 111.2(3) . . ?
C85 C83 C84 107.6(3) . . ?
C85 C83 C86 108.9(3) . . ?
C86 C83 C84 109.6(3) . . ?
C88 C87 C69 118.0(3) . . ?
C92 C87 C69 120.7(3) . . ?
C92 C87 C88 121.3(3) . . ?
C87 C88 C93 120.7(3) . . ?
C89 C88 C87 118.1(3) . . ?
C89 C88 C93 121.2(3) . . ?
C90 C89 C88 121.8(3) . . ?
C89 C90 C91 119.1(3) . . ?
C89 C90 C94 121.2(4) . . ?
C91 C90 C94 119.8(4) . . ?
C92 C91 C90 121.3(3) . . ?
C87 C92 C95 121.4(3) . . ?
C91 C92 C87 118.3(3) . . ?
C91 C92 C95 120.3(3) . . ?
C97 C96 C74 119.8(3) . . ?
C97 C96 C101 120.8(3) . . ?
C101 C96 C74 119.4(3) . . ?
C96 C97 C98 118.3(3) . . ?
C96 C97 C102 121.4(3) . . ?
C98 C97 C102 120.3(3) . . ?
C99 C98 C97 121.9(3) . . ?
C98 C99 C103 120.6(4) . . ?
C100 C99 C98 118.6(3) . . ?
C100 C99 C103 120.8(3) . . ?
C99 C100 C101 121.7(3) . . ?
C96 C101 C104 121.6(3) . . ?
C100 C101 C96 118.6(3) . . ?
C100 C101 C104 119.8(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.871
_oxdiff_exptl_absorpt_empirical_full_min 0.453

# SQUEEZE RESULTS (Version = 280317)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 0.009 0.000 1279 218 ' '
2 0.137 0.443 0.208 15 -1 ' '
3 0.240 0.388 0.205 4 0 ' '
4 0.369 0.714 0.380 16 -1 ' '
5 0.631 0.286 0.620 16 -1 ' '
6 0.774 0.600 0.797 6 0 ' '
7 0.874 0.554 0.790 12 -1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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. 
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#######################################################################

data_exp_242-sr
_database_code_depnum_ccdc_archive 'CCDC 1921825'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2019-06-10 deposited with the CCDC.	2019-08-30 downloaded from the CCDC.
;
_audit_creation_date             2017-11-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H110 N8 O2 Zn2'
_chemical_formula_sum            'C108 H110 N8 O2 Zn2'
_chemical_formula_weight         1682.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'N8 C200 H200 Zn2 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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                   25.7916(8)
_cell_length_b                   12.9587(3)
_cell_length_c                   36.5620(11)
_cell_angle_alpha                90
_cell_angle_beta                 106.236(3)
_cell_angle_gamma                90
_cell_volume                     11732.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14165
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.6500
_cell_measurement_theta_min      4.1900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.953
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3560
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_unetI/netI     0.1123
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            20751
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.570
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  52.00   1.00    2.50    --   34.48 -38.00   0.00   84
  2  ω     21.00 103.00   1.00    2.50    --   34.48  38.00 -90.00   82
  3  ω     39.00  66.00   1.00    2.50    --   34.48  57.00 -90.00   27
  4  ω     16.00 101.00   1.00    2.50    --   34.48  77.00 -60.00   85
  5  ω    118.00 145.00   1.00   12.00    --  107.46 111.00  60.00   27
  6  ω     92.00 160.00   1.00   12.00    --  107.46  45.00   0.00   68
  7  ω     89.00 116.00   1.00   12.00    --  107.46  30.00 150.00   27
  8  ω    148.00 175.00   1.00   12.00    --  107.46  30.00 150.00   27
  9  ω     82.00 118.00   1.00   12.00    --  107.46 -45.00 -30.00   36
 10  ω     86.00 113.00   1.00   12.00    --  107.46-111.00 -30.00   27
 11  ω     66.00 108.00   1.00   12.00    --  107.46 -94.00  30.00   42
 12  ω     59.00 125.00   1.00   12.00    --  107.46 -45.00  30.00   66
 13  ω     62.00 114.00   1.00   12.00    --  107.46-111.00 150.00   52
 14  ω     54.00  86.00   1.00   12.00    --  107.46 -77.00  90.00   32
 15  ω     39.00 121.00   1.00   12.00    --  107.46 -45.00 120.00   82
 16  ω     36.00  63.00   1.00    2.50    --   34.48-125.00 120.00   27
 17  ω     30.00  88.00   1.00    2.50    --   34.48-125.00  60.00   58
 18  ω     40.00  67.00   1.00   12.00    --  107.46 -45.00 -30.00   27
 19  ω     61.00 134.00   1.00   12.00    --  107.46 -77.00 -90.00   73
 20  ω     52.00  88.00   1.00    2.50    --   34.48-125.00-120.00   36
 21  ω     39.00  75.00   1.00    2.50    --   34.48-125.00-180.00   36
 22  ω     26.00  53.00   1.00    2.50    --   34.48-125.00-150.00   27
 23  ω     37.00 105.00   1.00   12.00    --  107.46-111.00 -90.00   68
 24  ω     49.00  95.00   1.00   12.00    --  107.46 -94.00-180.00   46
 25  ω     39.00 125.00   1.00   12.00    --  107.46 -45.00-150.00   86
 26  ω    103.00 175.00   1.00   12.00    --  107.46  77.00-180.00   72
 27  ω     38.00 174.00   1.00   12.00    --  107.46   0.00 150.00  136
 28  ω    -33.00  33.00   1.00    2.50    --   34.48 -77.00-180.00   66
 29  ω    -42.00  35.00   1.00    2.50    --  -34.48  38.00-150.00   77
 30  ω    -35.00  21.00   1.00    2.50    --   34.48 -38.00  90.00   56
 31  ω    -48.00 -23.00   1.00    2.50    --  -34.48 -57.00  60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0526189000
_diffrn_orient_matrix_UB_12      -0.0625953000
_diffrn_orient_matrix_UB_13      0.0069928000
_diffrn_orient_matrix_UB_21      -0.0036478000
_diffrn_orient_matrix_UB_22      -0.0287894000
_diffrn_orient_matrix_UB_23      0.0401146000
_diffrn_orient_matrix_UB_31      -0.0330381000
_diffrn_orient_matrix_UB_32      -0.0967574000
_diffrn_orient_matrix_UB_33      -0.0164199000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12410
_reflns_number_total             20751
_reflns_odcompleteness_completeness 99.92
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1114
_refine_ls_number_reflns         20751
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      0.913
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0791P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1620
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-H1
 0.85 with sigma of 0.01
 O2-H2
 0.85 with sigma of 0.01
 C105-H1
 1.887278 with sigma of 0.02
 Zn1-H1
 2.749545 with sigma of 0.02
 C106-H2
 1.903435 with sigma of 0.02
 Zn2-H2
 2.719817 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C56) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C98)
\\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C107) \\sim Ueq: with sigma of 0.005
and sigma for terminal atoms of 0.01
Uanis(C99) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C108) \\sim Ueq,
Uanis(C107) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
4.a Ternary CH refined with riding coordinates:
 C106(H106)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C10(H10), C14(H14), C15(H15), C19(H19), C20(H20),
 C24(H24), C28(H28), C32(H32), C33(H33), C37(H37), C38(H38), C41(H41), C43(H43),
  C46(H46), C48(H48), C63(H63), C65(H65), C72(H72), C74(H74), C81(H81),
 C83(H83), C90(H90), C92(H92)
4.c Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C67(H67A,H67B,H67C), C68(H68A,
 H68B,H68C), C69(H69A,H69B,H69C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C),
 C78(H78A,H78B,H78C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,H87B,
 H87C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C), C98(H98A,
 H98B,H98C), C99(H99A,H99B,H99C), C100(H10M,H10N,H10O), C102(H10G,H10H,H10I),
 C103(H10J,H10K,H10L), C104(H10D,H10E,H10F), C105(H10A,H10B,H10C), C107(H10P,
 H10Q,H10R), C108(H10S,H10T,H10U)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Zn1 Zn 0.19739(2) 0.18867(3) 0.31675(2) 0.01698(10) Uani 1 1 d D . . . .
Zn2 Zn 0.32072(2) 0.18192(4) 0.60326(2) 0.02322(12) Uani 1 1 d D . . . .
O1 O 0.27520(10) 0.25203(19) 0.31494(7) 0.0258(5) Uani 1 1 d D . . . .
H1 H 0.2880(9) 0.3049(19) 0.3285(10) 0.039 Uiso 1 1 d DR . . . .
O2 O 0.34872(13) 0.0279(2) 0.61128(8) 0.0421(7) Uani 1 1 d D . . . .
H2 H 0.3358(15) -0.0225(14) 0.5963(9) 0.063 Uiso 1 1 d DR . . . .
N1 N 0.16769(11) 0.3147(2) 0.33528(7) 0.0195(6) Uani 1 1 d . . . . .
N2 N 0.15602(11) 0.2306(2) 0.26056(8) 0.0174(6) Uani 1 1 d . . . . .
N3 N 0.21196(11) 0.0478(2) 0.29838(8) 0.0187(6) Uani 1 1 d . . . . .
N4 N 0.22298(11) 0.1378(2) 0.37442(8) 0.0177(6) Uani 1 1 d . . . . .
N5 N 0.31349(11) 0.1926(2) 0.54427(7) 0.0215(6) Uani 1 1 d . . . . .
N6 N 0.39498(11) 0.2512(2) 0.61553(8) 0.0222(6) Uani 1 1 d . . . . .
N7 N 0.31924(12) 0.2116(2) 0.66000(8) 0.0274(7) Uani 1 1 d . . . . .
N8 N 0.24128(12) 0.1573(2) 0.58946(8) 0.0265(7) Uani 1 1 d . . . . .
C1 C 0.17543(13) 0.3435(2) 0.37283(9) 0.0180(7) Uani 1 1 d . . . . .
C2 C 0.20238(14) 0.2910(3) 0.40660(10) 0.0215(7) Uani 1 1 d . . . . .
C3 C 0.20541(15) 0.3436(3) 0.44122(10) 0.0255(8) Uani 1 1 d . . . . .
H3 H 0.223416 0.311058 0.463881 0.031 Uiso 1 1 calc R . . . .
C4 C 0.18322(16) 0.4406(3) 0.44353(10) 0.0285(8) Uani 1 1 d . . . . .
C5 C 0.15672(15) 0.4903(3) 0.40974(10) 0.0255(8) Uani 1 1 d . . . . .
H5 H 0.141584 0.555113 0.410463 0.031 Uiso 1 1 calc R . . . .
C6 C 0.15280(14) 0.4433(3) 0.37494(10) 0.0213(7) Uani 1 1 d . . . . .
C7 C 0.12941(14) 0.4754(2) 0.33612(10) 0.0195(7) Uani 1 1 d . . . . .
C8 C 0.10243(14) 0.5625(3) 0.31964(10) 0.0237(7) Uani 1 1 d . . . . .
H8 H 0.095179 0.614721 0.334972 0.028 Uiso 1 1 calc R . . . .
C9 C 0.08575(14) 0.5735(3) 0.27994(10) 0.0235(7) Uani 1 1 d . . . . .
C10 C 0.09682(13) 0.4925(3) 0.25792(10) 0.0226(7) Uani 1 1 d . . . . .
H10 H 0.085856 0.499573 0.231562 0.027 Uiso 1 1 calc R . . . .
C11 C 0.12343(13) 0.4015(2) 0.27326(9) 0.0183(7) Uani 1 1 d . . . . .
C12 C 0.14066(13) 0.3928(3) 0.31329(10) 0.0195(7) Uani 1 1 d . . . . .
C13 C 0.12991(12) 0.3185(3) 0.24829(9) 0.0183(6) Uani 1 1 d . . . . .
C14 C 0.10931(13) 0.3182(3) 0.20735(9) 0.0206(7) Uani 1 1 d . . . . .
H14 H 0.089496 0.370401 0.192279 0.025 Uiso 1 1 calc R . . . .
C15 C 0.12427(14) 0.2277(3) 0.19506(9) 0.0210(7) Uani 1 1 d . . . . .
H15 H 0.117009 0.205895 0.169898 0.025 Uiso 1 1 calc R . . . .
C16 C 0.15371(13) 0.1711(2) 0.22849(9) 0.0167(6) Uani 1 1 d . . . . .
C17 C 0.17574(13) 0.0748(3) 0.22829(9) 0.0191(7) Uani 1 1 d . . . . .
C18 C 0.20480(13) 0.0170(3) 0.26124(9) 0.0190(7) Uani 1 1 d . . . . .
C19 C 0.23066(14) -0.0777(3) 0.25987(10) 0.0241(7) Uani 1 1 d . . . . .
H19 H 0.231615 -0.113274 0.237964 0.029 Uiso 1 1 calc R . . . .
C20 C 0.25411(14) -0.1082(2) 0.29649(9) 0.0207(7) Uani 1 1 d . . . . .
H20 H 0.273785 -0.168283 0.304400 0.025 Uiso 1 1 calc R . . . .
C21 C 0.24229(13) -0.0288(2) 0.32033(9) 0.0174(7) Uani 1 1 d . . . . .
C22 C 0.26069(13) -0.0294(2) 0.36038(9) 0.0186(7) Uani 1 1 d . . . . .
C23 C 0.25220(13) 0.0470(3) 0.38491(9) 0.0182(7) Uani 1 1 d . . . . .
C24 C 0.27550(14) 0.0472(3) 0.42540(9) 0.0207(7) Uani 1 1 d . . . . .
H24 H 0.296608 -0.005063 0.439513 0.025 Uiso 1 1 calc R . . . .
C25 C 0.26175(14) 0.1358(3) 0.43962(9) 0.0202(7) Uani 1 1 d . . . . .
C26 C 0.22715(13) 0.1920(3) 0.40647(8) 0.0175(6) Uani 1 1 d . . . . .
C27 C 0.28809(13) 0.1681(2) 0.47941(9) 0.0188(7) Uani 1 1 d . . . . .
C28 C 0.34063(13) 0.1967(3) 0.48986(9) 0.0205(7) Uani 1 1 d . . . . .
H28 H 0.362489 0.204463 0.473671 0.025 Uiso 1 1 calc R . . . .
C29 C 0.35679(14) 0.2128(3) 0.53041(9) 0.0206(7) Uani 1 1 d . . . . .
C30 C 0.40832(13) 0.2446(3) 0.55099(9) 0.0204(7) Uani 1 1 d . . . . .
C31 C 0.42562(14) 0.2625(3) 0.59076(10) 0.0220(7) Uani 1 1 d . . . . .
C32 C 0.47874(14) 0.2978(3) 0.61067(10) 0.0253(8) Uani 1 1 d . . . . .
H32 H 0.506875 0.312462 0.600190 0.030 Uiso 1 1 calc R . . . .
C33 C 0.47968(14) 0.3057(3) 0.64836(10) 0.0264(8) Uani 1 1 d . . . . .
H33 H 0.508993 0.325551 0.668393 0.032 Uiso 1 1 calc R . . . .
C34 C 0.42755(15) 0.2778(3) 0.65105(10) 0.0254(8) Uani 1 1 d . . . . .
C35 C 0.41158(16) 0.2795(3) 0.68515(10) 0.0270(8) Uani 1 1 d . . . . .
C36 C 0.36200(14) 0.2516(3) 0.68884(9) 0.0262(8) Uani 1 1 d . . . . .
C37 C 0.34587(15) 0.2549(3) 0.72351(10) 0.0314(9) Uani 1 1 d . . . . .
H37 H 0.366850 0.277702 0.747136 0.038 Uiso 1 1 calc R . . . .
C38 C 0.29482(16) 0.2189(4) 0.71550(11) 0.0375(10) Uani 1 1 d . . . . .
H38 H 0.273965 0.212415 0.732421 0.045 Uiso 1 1 calc R . . . .
C39 C 0.27878(15) 0.1923(3) 0.67527(10) 0.0308(8) Uani 1 1 d . . . . .
C40 C 0.22620(16) 0.1550(3) 0.65423(11) 0.0314(9) Uani 1 1 d . . . . .
C41 C 0.18745(16) 0.1308(4) 0.67365(11) 0.0401(11) Uani 1 1 d . . . . .
H41 H 0.196995 0.139582 0.699933 0.048 Uiso 1 1 calc R . . . .
C42 C 0.13596(18) 0.0946(4) 0.65572(12) 0.0446(12) Uani 1 1 d . . . . .
C43 C 0.12066(16) 0.0842(4) 0.61551(11) 0.0394(10) Uani 1 1 d . . . . .
H43 H 0.086012 0.062286 0.602687 0.047 Uiso 1 1 calc R . . . .
C44 C 0.15738(16) 0.1067(3) 0.59543(10) 0.0309(9) Uani 1 1 d . . . . .
C45 C 0.15503(15) 0.1037(3) 0.55539(10) 0.0294(8) Uani 1 1 d . . . . .
C46 C 0.11533(16) 0.0759(3) 0.52302(11) 0.0348(9) Uani 1 1 d . . . . .
H46 H 0.081647 0.054759 0.524779 0.042 Uiso 1 1 calc R . . . .
C47 C 0.12596(16) 0.0794(3) 0.48728(11) 0.0343(9) Uani 1 1 d . . . . .
C48 C 0.17705(15) 0.1095(3) 0.48613(10) 0.0282(8) Uani 1 1 d . . . . .
H48 H 0.183928 0.110850 0.462482 0.034 Uiso 1 1 calc R . . . .
C49 C 0.21934(14) 0.1381(3) 0.51821(9) 0.0234(7) Uani 1 1 d . . . . .
C50 C 0.27182(14) 0.1659(3) 0.51477(9) 0.0211(7) Uani 1 1 d . . . . .
C51 C 0.21057(14) 0.1418(3) 0.61459(11) 0.0287(8) Uani 1 1 d . . . . .
C52 C 0.20754(14) 0.1343(3) 0.55394(10) 0.0239(7) Uani 1 1 d . . . . .
C53 C 0.1901(2) 0.4907(3) 0.48260(12) 0.0422(11) Uani 1 1 d . . . . .
C54 C 0.1756(4) 0.4212(6) 0.5092(2) 0.114(3) Uani 1 1 d . U . . .
H54A H 0.139354 0.396983 0.498387 0.171 Uiso 1 1 calc GR . . . .
H54B H 0.177832 0.457114 0.532529 0.171 Uiso 1 1 calc GR . . . .
H54C H 0.199940 0.363610 0.514174 0.171 Uiso 1 1 calc GR . . . .
C55 C 0.2482(3) 0.5196(7) 0.4988(2) 0.121(3) Uani 1 1 d . U . . .
H55A H 0.268689 0.459388 0.509253 0.181 Uiso 1 1 calc GR . . . .
H55B H 0.251388 0.570210 0.518424 0.181 Uiso 1 1 calc GR . . . .
H55C H 0.261787 0.547648 0.478943 0.181 Uiso 1 1 calc GR . . . .
C56 C 0.1593(3) 0.5912(5) 0.47973(19) 0.097(2) Uani 1 1 d . U . . .
H56A H 0.167345 0.634123 0.460627 0.145 Uiso 1 1 calc GR . . . .
H56B H 0.169790 0.625989 0.503857 0.145 Uiso 1 1 calc GR . . . .
H56C H 0.121269 0.577073 0.472888 0.145 Uiso 1 1 calc GR . . . .
C57 C 0.05585(16) 0.6715(3) 0.26274(11) 0.0294(8) Uani 1 1 d . . . . .
C58 C 0.09113(19) 0.7662(3) 0.27875(12) 0.0411(10) Uani 1 1 d . . . . .
H58A H 0.099241 0.766655 0.306029 0.062 Uiso 1 1 calc GR . . . .
H58B H 0.071987 0.828107 0.268664 0.062 Uiso 1 1 calc GR . . . .
H58C H 0.124136 0.762782 0.271540 0.062 Uiso 1 1 calc GR . . . .
C59 C 0.00255(17) 0.6776(3) 0.27343(13) 0.0419(10) Uani 1 1 d . . . . .
H59A H -0.018819 0.617536 0.264041 0.063 Uiso 1 1 calc GR . . . .
H59B H -0.016885 0.738308 0.262313 0.063 Uiso 1 1 calc GR . . . .
H59C H 0.009975 0.680739 0.300644 0.063 Uiso 1 1 calc GR . . . .
C60 C 0.04255(16) 0.6736(3) 0.21924(11) 0.0331(9) Uani 1 1 d . . . . .
H60A H 0.075369 0.669409 0.211820 0.050 Uiso 1 1 calc GR . . . .
H60B H 0.024154 0.736761 0.209803 0.050 Uiso 1 1 calc GR . . . .
H60C H 0.019773 0.616077 0.208810 0.050 Uiso 1 1 calc GR . . . .
C61 C 0.17025(14) 0.0223(2) 0.19082(9) 0.0183(7) Uani 1 1 d . . . . .
C62 C 0.12386(14) -0.0358(3) 0.17396(9) 0.0219(7) Uani 1 1 d . . . . .
C63 C 0.12116(15) -0.0896(3) 0.14021(10) 0.0258(8) Uani 1 1 d . . . . .
H63 H 0.090565 -0.128550 0.128989 0.031 Uiso 1 1 calc R . . . .
C64 C 0.16246(16) -0.0865(3) 0.12320(10) 0.0279(8) Uani 1 1 d . . . . .
C65 C 0.20784(15) -0.0259(3) 0.13980(10) 0.0260(8) Uani 1 1 d . . . . .
H65 H 0.235624 -0.021948 0.128219 0.031 Uiso 1 1 calc R . . . .
C66 C 0.21217(14) 0.0288(3) 0.17344(9) 0.0223(7) Uani 1 1 d . . . . .
C67 C 0.07826(15) -0.0430(3) 0.19237(11) 0.0302(8) Uani 1 1 d . . . . .
H67A H 0.091554 -0.072078 0.217396 0.045 Uiso 1 1 calc GR . . . .
H67B H 0.050154 -0.086117 0.177176 0.045 Uiso 1 1 calc GR . . . .
H67C H 0.064128 0.024763 0.194230 0.045 Uiso 1 1 calc GR . . . .
C68 C 0.15974(18) -0.1478(3) 0.08762(11) 0.0409(11) Uani 1 1 d . . . . .
H68A H 0.172103 -0.216916 0.094512 0.061 Uiso 1 1 calc GR . . . .
H68B H 0.182253 -0.115933 0.073927 0.061 Uiso 1 1 calc GR . . . .
H68C H 0.123118 -0.149699 0.071807 0.061 Uiso 1 1 calc GR . . . .
C69 C 0.26167(15) 0.0928(3) 0.19083(11) 0.0315(8) Uani 1 1 d . . . . .
H69A H 0.251262 0.155641 0.200778 0.047 Uiso 1 1 calc GR . . . .
H69B H 0.279469 0.108863 0.171721 0.047 Uiso 1 1 calc GR . . . .
H69C H 0.285823 0.054764 0.211083 0.047 Uiso 1 1 calc GR . . . .
C70 C 0.29431(14) -0.1188(3) 0.37919(9) 0.0202(7) Uani 1 1 d . . . . .
C71 C 0.27021(15) -0.2054(3) 0.38971(10) 0.0246(8) Uani 1 1 d . . . . .
C72 C 0.30281(16) -0.2875(3) 0.40745(10) 0.0293(8) Uani 1 1 d . . . . .
H72 H 0.286729 -0.345773 0.414339 0.035 Uiso 1 1 calc R . . . .
C73 C 0.35882(16) -0.2840(3) 0.41507(10) 0.0286(8) Uani 1 1 d . . . . .
C74 C 0.38187(15) -0.1972(3) 0.40461(10) 0.0257(8) Uani 1 1 d . . . . .
H74 H 0.419236 -0.194097 0.409717 0.031 Uiso 1 1 calc R . . . .
C75 C 0.35098(14) -0.1139(3) 0.38660(9) 0.0213(7) Uani 1 1 d . . . . .
C76 C 0.20956(16) -0.2112(3) 0.38227(11) 0.0327(9) Uani 1 1 d . . . . .
H76A H 0.198109 -0.160910 0.397683 0.049 Uiso 1 1 calc GR . . . .
H76B H 0.199636 -0.278887 0.388555 0.049 Uiso 1 1 calc GR . . . .
H76C H 0.192438 -0.197301 0.355854 0.049 Uiso 1 1 calc GR . . . .
C77 C 0.39304(18) -0.3738(3) 0.43363(13) 0.0441(11) Uani 1 1 d . . . . .
H77A H 0.405289 -0.410812 0.414867 0.066 Uiso 1 1 calc GR . . . .
H77B H 0.372066 -0.418972 0.444698 0.066 Uiso 1 1 calc GR . . . .
H77C H 0.423636 -0.348968 0.453178 0.066 Uiso 1 1 calc GR . . . .
C78 C 0.37805(16) -0.0199(3) 0.37574(11) 0.0320(9) Uani 1 1 d . . . . .
H78A H 0.363325 -0.006439 0.349025 0.048 Uiso 1 1 calc GR . . . .
H78B H 0.416171 -0.032149 0.381227 0.048 Uiso 1 1 calc GR . . . .
H78C H 0.371865 0.038577 0.390085 0.048 Uiso 1 1 calc GR . . . .
C79 C 0.44658(13) 0.2638(3) 0.52740(9) 0.0204(7) Uani 1 1 d . . . . .
C80 C 0.44478(14) 0.3597(3) 0.50938(9) 0.0222(7) Uani 1 1 d . . . . .
C81 C 0.47461(15) 0.3730(3) 0.48300(10) 0.0273(8) Uani 1 1 d . . . . .
H81 H 0.474070 0.436516 0.471088 0.033 Uiso 1 1 calc R . . . .
C82 C 0.50485(16) 0.2930(3) 0.47437(10) 0.0290(8) Uani 1 1 d . . . . .
C83 C 0.50782(15) 0.2009(3) 0.49385(11) 0.0293(8) Uani 1 1 d . . . . .
H83 H 0.529411 0.148050 0.489011 0.035 Uiso 1 1 calc R . . . .
C84 C 0.47894(14) 0.1851(3) 0.52084(9) 0.0229(7) Uani 1 1 d . . . . .
C85 C 0.41034(16) 0.4448(3) 0.51681(11) 0.0327(9) Uani 1 1 d . . . . .
H85A H 0.372981 0.427228 0.506218 0.049 Uiso 1 1 calc GR . . . .
H85B H 0.418173 0.507192 0.505216 0.049 Uiso 1 1 calc GR . . . .
H85C H 0.417639 0.454960 0.543783 0.049 Uiso 1 1 calc GR . . . .
C86 C 0.5345(2) 0.3059(4) 0.44416(12) 0.0454(11) Uani 1 1 d . . . . .
H86A H 0.521880 0.366955 0.429523 0.068 Uiso 1 1 calc GR . . . .
H86B H 0.527936 0.246850 0.427634 0.068 Uiso 1 1 calc GR . . . .
H86C H 0.572595 0.311957 0.456218 0.068 Uiso 1 1 calc GR . . . .
C87 C 0.48083(16) 0.0821(3) 0.53980(11) 0.0306(8) Uani 1 1 d . . . . .
H87A H 0.486705 0.091814 0.566690 0.046 Uiso 1 1 calc GR . . . .
H87B H 0.509778 0.041883 0.535449 0.046 Uiso 1 1 calc GR . . . .
H87C H 0.447216 0.046781 0.529434 0.046 Uiso 1 1 calc GR . . . .
C88 C 0.45376(13) 0.3174(3) 0.72012(9) 0.0238(7) Uani 1 1 d . . . . .
C89 C 0.48370(15) 0.2477(3) 0.74677(10) 0.0274(8) Uani 1 1 d . . . . .
C90 C 0.52380(15) 0.2848(3) 0.77793(11) 0.0309(9) Uani 1 1 d . . . . .
H90 H 0.544131 0.238181 0.795513 0.037 Uiso 1 1 calc R . . . .
C91 C 0.53416(14) 0.3894(3) 0.78339(10) 0.0277(8) Uani 1 1 d . . . . .
C92 C 0.50389(14) 0.4579(3) 0.75671(10) 0.0260(8) Uani 1 1 d . . . . .
H92 H 0.510632 0.528258 0.760016 0.031 Uiso 1 1 calc R . . . .
C93 C 0.46380(15) 0.4238(3) 0.72522(10) 0.0282(8) Uani 1 1 d . . . . .
C94 C 0.47356(17) 0.1323(3) 0.74178(13) 0.0399(10) Uani 1 1 d . . . . .
H94A H 0.437291 0.117261 0.742210 0.060 Uiso 1 1 calc GR . . . .
H94B H 0.498526 0.096010 0.762138 0.060 Uiso 1 1 calc GR . . . .
H94C H 0.478473 0.110741 0.717850 0.060 Uiso 1 1 calc GR . . . .
C95 C 0.57836(16) 0.4289(3) 0.81716(12) 0.0379(10) Uani 1 1 d . . . . .
H95A H 0.604758 0.465648 0.808216 0.057 Uiso 1 1 calc GR . . . .
H95B H 0.595322 0.371732 0.832615 0.057 Uiso 1 1 calc GR . . . .
H95C H 0.562979 0.474430 0.832040 0.057 Uiso 1 1 calc GR . . . .
C96 C 0.43197(17) 0.5021(3) 0.69709(11) 0.0348(9) Uani 1 1 d . . . . .
H96A H 0.442909 0.570484 0.706131 0.052 Uiso 1 1 calc GR . . . .
H96B H 0.394139 0.493563 0.694481 0.052 Uiso 1 1 calc GR . . . .
H96C H 0.438678 0.491979 0.672799 0.052 Uiso 1 1 calc GR . . . .
C97 C 0.09532(19) 0.0654(5) 0.67761(13) 0.0552(15) Uani 1 1 d . . . . .
C98 C 0.1152(2) 0.0933(6) 0.71949(15) 0.0777(18) Uani 1 1 d . U . . .
H98A H 0.148847 0.059103 0.730781 0.117 Uiso 1 1 calc GR . . . .
H98B H 0.088971 0.071883 0.732137 0.117 Uiso 1 1 calc GR . . . .
H98C H 0.120199 0.166635 0.722069 0.117 Uiso 1 1 calc GR . . . .
C99 C 0.0419(2) 0.1279(5) 0.66114(16) 0.0652(15) Uani 1 1 d . U . . .
H99A H 0.048946 0.200164 0.665873 0.098 Uiso 1 1 calc GR . . . .
H99B H 0.015268 0.105674 0.673251 0.098 Uiso 1 1 calc GR . . . .
H99C H 0.028772 0.116259 0.634192 0.098 Uiso 1 1 calc GR . . . .
C100 C 0.0821(2) -0.0476(5) 0.67205(17) 0.0706(17) Uani 1 1 d . U . . .
H10M H 0.069597 -0.062531 0.645300 0.106 Uiso 1 1 calc GR . . . .
H10N H 0.054401 -0.064707 0.683919 0.106 Uiso 1 1 calc GR . . . .
H10O H 0.113866 -0.087561 0.683369 0.106 Uiso 1 1 calc GR . . . .
C101 C 0.08376(17) 0.0504(4) 0.44984(12) 0.0439(11) Uani 1 1 d . . . . .
C102 C 0.03101(19) 0.0168(5) 0.45615(13) 0.0664(18) Uani 1 1 d . . . . .
H10G H 0.037081 -0.041646 0.472956 0.100 Uiso 1 1 calc GR . . . .
H10H H 0.006195 -0.001848 0.432196 0.100 Uiso 1 1 calc GR . . . .
H10I H 0.016138 0.072439 0.467321 0.100 Uiso 1 1 calc GR . . . .
C103 C 0.0716(2) 0.1465(5) 0.42330(14) 0.0676(17) Uani 1 1 d . . . . .
H10J H 0.058663 0.201693 0.435910 0.101 Uiso 1 1 calc GR . . . .
H10K H 0.044593 0.129218 0.400154 0.101 Uiso 1 1 calc GR . . . .
H10L H 0.104018 0.167847 0.417453 0.101 Uiso 1 1 calc GR . . . .
C104 C 0.1061(2) -0.0344(5) 0.42985(14) 0.0713(19) Uani 1 1 d . . . . .
H10D H 0.138436 -0.010434 0.424436 0.107 Uiso 1 1 calc GR . . . .
H10E H 0.079797 -0.052300 0.406470 0.107 Uiso 1 1 calc GR . . . .
H10F H 0.114338 -0.094031 0.446030 0.107 Uiso 1 1 calc GR . . . .
C105 C 0.31735(15) 0.2013(3) 0.30400(12) 0.0328(9) Uani 1 1 d D . . . .
H10A H 0.304102 0.137473 0.291545 0.049 Uiso 1 1 calc GR . . . .
H10B H 0.346743 0.187552 0.326210 0.049 Uiso 1 1 calc GR . . . .
H10C H 0.329705 0.244644 0.286852 0.049 Uiso 1 1 calc GR . . . .
C106 C 0.39379(19) -0.0060(4) 0.64167(13) 0.0448(11) Uani 1 1 d D . . . .
H106 H 0.406218 0.054018 0.658078 0.054 Uiso 1 1 calc R . . . .
C107 C 0.3772(3) -0.0844(6) 0.6654(2) 0.101(2) Uani 1 1 d . U . . .
H10P H 0.344941 -0.061991 0.671184 0.151 Uiso 1 1 calc GR . . . .
H10Q H 0.405491 -0.093746 0.688603 0.151 Uiso 1 1 calc GR . . . .
H10R H 0.370417 -0.148616 0.651753 0.151 Uiso 1 1 calc GR . . . .
C108 C 0.4388(3) -0.0366(7) 0.62657(19) 0.101(2) Uani 1 1 d . U . . .
H10S H 0.430470 -0.101359 0.613461 0.151 Uiso 1 1 calc GR . . . .
H10T H 0.471120 -0.043656 0.647210 0.151 Uiso 1 1 calc GR . . . .
H10U H 0.444088 0.015138 0.609183 0.151 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
Zn1 O1 2.186(2) . ?
Zn1 N1 2.000(3) . ?
Zn1 N2 2.104(3) . ?
Zn1 N3 2.017(3) . ?
Zn1 N4 2.130(3) . ?
Zn2 O2 2.115(3) . ?
Zn2 N5 2.117(3) . ?
Zn2 N6 2.048(3) . ?
Zn2 N7 2.121(3) . ?
Zn2 N8 1.994(3) . ?
O1 C105 1.420(4) . ?
O2 C106 1.434(5) . ?
N1 C1 1.382(4) . ?
N1 C12 1.358(4) . ?
N2 C13 1.336(4) . ?
N2 C16 1.390(4) . ?
N3 C18 1.377(4) . ?
N3 C21 1.375(4) . ?
N4 C23 1.392(4) . ?
N4 C26 1.344(4) . ?
N5 C29 1.375(4) . ?
N5 C50 1.338(4) . ?
N6 C31 1.366(4) . ?
N6 C34 1.379(4) . ?
N7 C36 1.395(4) . ?
N7 C39 1.338(5) . ?
N8 C51 1.385(4) . ?
N8 C52 1.379(4) . ?
C1 C2 1.411(5) . ?
C1 C6 1.430(5) . ?
C2 C3 1.420(5) . ?
C2 C26 1.434(5) . ?
C3 C4 1.393(5) . ?
C4 C5 1.391(5) . ?
C4 C53 1.534(5) . ?
C5 C6 1.389(5) . ?
C6 C7 1.440(5) . ?
C7 C8 1.373(5) . ?
C7 C12 1.437(4) . ?
C8 C9 1.401(5) . ?
C9 C10 1.399(5) . ?
C9 C57 1.528(5) . ?
C10 C11 1.401(5) . ?
C11 C12 1.410(5) . ?
C11 C13 1.450(4) . ?
C13 C14 1.442(4) . ?
C14 C15 1.351(5) . ?
C15 C16 1.445(4) . ?
C16 C17 1.372(5) . ?
C17 C18 1.438(5) . ?
C17 C61 1.501(4) . ?
C18 C19 1.405(5) . ?
C19 C20 1.364(5) . ?
C20 C21 1.435(4) . ?
C21 C22 1.407(5) . ?
C22 C23 1.394(4) . ?
C22 C70 1.495(4) . ?
C23 C24 1.434(4) . ?
C24 C25 1.348(5) . ?
C25 C26 1.480(5) . ?
C25 C27 1.483(4) . ?
C27 C28 1.353(5) . ?
C27 C50 1.467(4) . ?
C28 C29 1.439(5) . ?
C29 C30 1.394(5) . ?
C30 C31 1.416(5) . ?
C30 C79 1.502(5) . ?
C31 C32 1.435(5) . ?
C32 C33 1.375(5) . ?
C33 C34 1.422(5) . ?
C34 C35 1.418(5) . ?
C35 C36 1.371(5) . ?
C35 C88 1.511(5) . ?
C36 C37 1.441(5) . ?
C37 C38 1.350(5) . ?
C38 C39 1.454(5) . ?
C39 C40 1.443(5) . ?
C40 C41 1.413(5) . ?
C40 C51 1.402(5) . ?
C41 C42 1.388(6) . ?
C42 C43 1.418(6) . ?
C42 C97 1.533(5) . ?
C43 C44 1.382(5) . ?
C44 C45 1.449(5) . ?
C44 C51 1.429(5) . ?
C45 C46 1.379(5) . ?
C45 C52 1.426(5) . ?
C46 C47 1.409(5) . ?
C47 C48 1.386(5) . ?
C47 C101 1.538(5) . ?
C48 C49 1.410(5) . ?
C49 C50 1.440(5) . ?
C49 C52 1.423(5) . ?
C53 C54 1.448(8) . ?
C53 C55 1.496(9) . ?
C53 C56 1.513(7) . ?
C57 C58 1.542(5) . ?
C57 C59 1.533(5) . ?
C57 C60 1.531(5) . ?
C61 C62 1.402(5) . ?
C61 C66 1.402(5) . ?
C62 C63 1.402(5) . ?
C62 C67 1.513(5) . ?
C63 C64 1.376(6) . ?
C64 C65 1.399(5) . ?
C64 C68 1.509(5) . ?
C65 C66 1.397(5) . ?
C66 C69 1.506(5) . ?
C70 C71 1.388(5) . ?
C70 C75 1.412(5) . ?
C71 C72 1.398(5) . ?
C71 C76 1.513(5) . ?
C72 C73 1.393(6) . ?
C73 C74 1.375(5) . ?
C73 C77 1.503(5) . ?
C74 C75 1.393(5) . ?
C75 C78 1.511(5) . ?
C79 C80 1.401(5) . ?
C79 C84 1.381(5) . ?
C80 C81 1.402(5) . ?
C80 C85 1.488(5) . ?
C81 C82 1.385(6) . ?
C82 C83 1.382(5) . ?
C82 C86 1.519(5) . ?
C83 C84 1.408(5) . ?
C84 C87 1.498(5) . ?
C88 C89 1.393(5) . ?
C88 C93 1.406(5) . ?
C89 C90 1.393(5) . ?
C89 C94 1.521(5) . ?
C90 C91 1.385(6) . ?
C91 C92 1.387(5) . ?
C91 C95 1.517(5) . ?
C92 C93 1.387(5) . ?
C93 C96 1.513(5) . ?
C97 C98 1.516(6) . ?
C97 C99 1.566(8) . ?
C97 C100 1.504(8) . ?
C101 C102 1.506(6) . ?
C101 C103 1.556(7) . ?
C101 C104 1.520(7) . ?
C106 C107 1.474(7) . ?
C106 C108 1.472(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
N1 Zn1 O1 98.35(10) . . ?
N1 Zn1 N2 88.99(11) . . ?
N1 Zn1 N3 167.52(11) . . ?
N1 Zn1 N4 87.68(11) . . ?
N2 Zn1 O1 95.33(10) . . ?
N2 Zn1 N4 168.07(11) . . ?
N3 Zn1 O1 94.12(10) . . ?
N3 Zn1 N2 89.96(10) . . ?
N3 Zn1 N4 90.82(11) . . ?
N4 Zn1 O1 96.50(10) . . ?
O2 Zn2 N5 97.61(12) . . ?
O2 Zn2 N7 97.73(12) . . ?
N5 Zn2 N7 164.64(12) . . ?
N6 Zn2 O2 96.96(12) . . ?
N6 Zn2 N5 90.29(11) . . ?
N6 Zn2 N7 88.72(11) . . ?
N8 Zn2 O2 99.84(13) . . ?
N8 Zn2 N5 87.76(11) . . ?
N8 Zn2 N6 163.20(13) . . ?
N8 Zn2 N7 88.77(12) . . ?
C105 O1 Zn1 128.0(2) . . ?
C106 O2 Zn2 124.6(3) . . ?
C1 N1 Zn1 126.4(2) . . ?
C12 N1 Zn1 126.2(2) . . ?
C12 N1 C1 107.1(3) . . ?
C13 N2 Zn1 128.2(2) . . ?
C13 N2 C16 106.9(3) . . ?
C16 N2 Zn1 124.8(2) . . ?
C18 N3 Zn1 127.2(2) . . ?
C21 N3 Zn1 126.0(2) . . ?
C21 N3 C18 105.3(3) . . ?
C23 N4 Zn1 121.9(2) . . ?
C26 N4 Zn1 128.9(2) . . ?
C26 N4 C23 107.2(3) . . ?
C29 N5 Zn2 122.6(2) . . ?
C50 N5 Zn2 128.8(2) . . ?
C50 N5 C29 107.7(3) . . ?
C31 N6 Zn2 125.5(2) . . ?
C31 N6 C34 106.5(3) . . ?
C34 N6 Zn2 127.0(2) . . ?
C36 N7 Zn2 125.5(2) . . ?
C39 N7 Zn2 127.1(2) . . ?
C39 N7 C36 107.4(3) . . ?
C51 N8 Zn2 126.4(2) . . ?
C52 N8 Zn2 127.3(2) . . ?
C52 N8 C51 105.4(3) . . ?
N1 C1 C2 129.7(3) . . ?
N1 C1 C6 110.5(3) . . ?
C2 C1 C6 119.8(3) . . ?
C1 C2 C3 116.1(3) . . ?
C1 C2 C26 122.6(3) . . ?
C3 C2 C26 121.2(3) . . ?
C4 C3 C2 124.4(3) . . ?
C3 C4 C53 119.7(3) . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 C53 122.1(3) . . ?
C6 C5 C4 120.2(3) . . ?
C1 C6 C7 105.9(3) . . ?
C5 C6 C1 121.3(3) . . ?
C5 C6 C7 132.8(3) . . ?
C8 C7 C6 133.8(3) . . ?
C8 C7 C12 121.2(3) . . ?
C12 C7 C6 105.1(3) . . ?
C7 C8 C9 120.6(3) . . ?
C8 C9 C57 118.9(3) . . ?
C10 C9 C8 117.9(3) . . ?
C10 C9 C57 123.2(3) . . ?
C9 C10 C11 123.9(3) . . ?
C10 C11 C12 117.4(3) . . ?
C10 C11 C13 120.2(3) . . ?
C12 C11 C13 122.4(3) . . ?
N1 C12 C7 111.5(3) . . ?
N1 C12 C11 129.4(3) . . ?
C11 C12 C7 119.2(3) . . ?
N2 C13 C11 123.9(3) . . ?
N2 C13 C14 110.6(3) . . ?
C14 C13 C11 125.6(3) . . ?
C15 C14 C13 106.9(3) . . ?
C14 C15 C16 106.9(3) . . ?
N2 C16 C15 108.7(3) . . ?
C17 C16 N2 126.1(3) . . ?
C17 C16 C15 125.3(3) . . ?
C16 C17 C18 126.1(3) . . ?
C16 C17 C61 119.0(3) . . ?
C18 C17 C61 115.0(3) . . ?
N3 C18 C17 124.7(3) . . ?
N3 C18 C19 110.7(3) . . ?
C19 C18 C17 124.5(3) . . ?
C20 C19 C18 107.6(3) . . ?
C19 C20 C21 106.1(3) . . ?
N3 C21 C20 110.2(3) . . ?
N3 C21 C22 125.6(3) . . ?
C22 C21 C20 124.2(3) . . ?
C21 C22 C70 117.8(3) . . ?
C23 C22 C21 126.7(3) . . ?
C23 C22 C70 115.5(3) . . ?
N4 C23 C22 126.4(3) . . ?
N4 C23 C24 108.7(3) . . ?
C22 C23 C24 124.8(3) . . ?
C25 C24 C23 108.7(3) . . ?
C24 C25 C26 105.4(3) . . ?
C24 C25 C27 121.4(3) . . ?
C26 C25 C27 132.1(3) . . ?
N4 C26 C2 122.9(3) . . ?
N4 C26 C25 109.9(3) . . ?
C2 C26 C25 127.2(3) . . ?
C28 C27 C25 120.1(3) . . ?
C28 C27 C50 105.5(3) . . ?
C50 C27 C25 133.9(3) . . ?
C27 C28 C29 108.0(3) . . ?
N5 C29 C28 108.7(3) . . ?
N5 C29 C30 127.4(3) . . ?
C30 C29 C28 123.9(3) . . ?
C29 C30 C31 125.6(3) . . ?
C29 C30 C79 114.8(3) . . ?
C31 C30 C79 119.6(3) . . ?
N6 C31 C30 126.1(3) . . ?
N6 C31 C32 110.2(3) . . ?
C30 C31 C32 123.7(3) . . ?
C33 C32 C31 106.2(3) . . ?
C32 C33 C34 107.4(3) . . ?
N6 C34 C33 109.7(3) . . ?
N6 C34 C35 125.6(3) . . ?
C35 C34 C33 124.7(3) . . ?
C34 C35 C88 115.6(3) . . ?
C36 C35 C34 126.2(3) . . ?
C36 C35 C88 118.2(3) . . ?
N7 C36 C37 108.3(3) . . ?
C35 C36 N7 125.8(3) . . ?
C35 C36 C37 125.8(3) . . ?
C38 C37 C36 107.6(3) . . ?
C37 C38 C39 106.6(3) . . ?
N7 C39 C38 110.1(3) . . ?
N7 C39 C40 124.6(3) . . ?
C40 C39 C38 125.3(3) . . ?
C41 C40 C39 119.9(3) . . ?
C51 C40 C39 123.2(3) . . ?
C51 C40 C41 116.9(3) . . ?
C42 C41 C40 123.7(4) . . ?
C41 C42 C43 118.3(4) . . ?
C41 C42 C97 122.7(4) . . ?
C43 C42 C97 119.0(4) . . ?
C44 C43 C42 119.8(4) . . ?
C43 C44 C45 133.6(4) . . ?
C43 C44 C51 120.9(3) . . ?
C51 C44 C45 105.5(3) . . ?
C46 C45 C44 133.3(4) . . ?
C46 C45 C52 121.7(3) . . ?
C52 C45 C44 105.0(3) . . ?
C45 C46 C47 119.8(4) . . ?
C46 C47 C101 123.0(4) . . ?
C48 C47 C46 118.1(3) . . ?
C48 C47 C101 118.9(3) . . ?
C47 C48 C49 124.7(3) . . ?
C48 C49 C50 121.4(3) . . ?
C48 C49 C52 116.1(3) . . ?
C52 C49 C50 122.5(3) . . ?
N5 C50 C27 110.0(3) . . ?
N5 C50 C49 123.9(3) . . ?
C49 C50 C27 126.1(3) . . ?
N8 C51 C40 128.0(3) . . ?
N8 C51 C44 111.7(3) . . ?
C40 C51 C44 120.3(3) . . ?
N8 C52 C45 112.4(3) . . ?
N8 C52 C49 128.1(3) . . ?
C49 C52 C45 119.5(3) . . ?
C54 C53 C4 112.1(4) . . ?
C54 C53 C55 108.0(6) . . ?
C54 C53 C56 110.6(6) . . ?
C55 C53 C4 108.4(4) . . ?
C55 C53 C56 105.1(6) . . ?
C56 C53 C4 112.2(4) . . ?
C9 C57 C58 109.2(3) . . ?
C9 C57 C59 108.9(3) . . ?
C9 C57 C60 112.5(3) . . ?
C59 C57 C58 109.8(3) . . ?
C60 C57 C58 108.5(3) . . ?
C60 C57 C59 107.9(3) . . ?
C62 C61 C17 119.7(3) . . ?
C66 C61 C17 119.9(3) . . ?
C66 C61 C62 120.3(3) . . ?
C61 C62 C67 120.7(3) . . ?
C63 C62 C61 118.7(3) . . ?
C63 C62 C67 120.5(3) . . ?
C64 C63 C62 121.9(3) . . ?
C63 C64 C65 118.7(3) . . ?
C63 C64 C68 121.2(4) . . ?
C65 C64 C68 120.1(4) . . ?
C66 C65 C64 121.2(3) . . ?
C61 C66 C69 120.8(3) . . ?
C65 C66 C61 119.1(3) . . ?
C65 C66 C69 120.1(3) . . ?
C71 C70 C22 120.5(3) . . ?
C71 C70 C75 120.2(3) . . ?
C75 C70 C22 119.3(3) . . ?
C70 C71 C72 119.1(3) . . ?
C70 C71 C76 120.7(3) . . ?
C72 C71 C76 120.2(3) . . ?
C73 C72 C71 121.6(3) . . ?
C72 C73 C77 120.7(4) . . ?
C74 C73 C72 118.4(3) . . ?
C74 C73 C77 120.9(4) . . ?
C73 C74 C75 122.1(4) . . ?
C70 C75 C78 121.1(3) . . ?
C74 C75 C70 118.7(3) . . ?
C74 C75 C78 120.3(3) . . ?
C80 C79 C30 118.4(3) . . ?
C84 C79 C30 120.2(3) . . ?
C84 C79 C80 121.0(3) . . ?
C79 C80 C81 118.7(3) . . ?
C79 C80 C85 121.0(3) . . ?
C81 C80 C85 120.3(3) . . ?
C82 C81 C80 121.1(3) . . ?
C81 C82 C86 120.9(4) . . ?
C83 C82 C81 118.9(3) . . ?
C83 C82 C86 120.2(4) . . ?
C82 C83 C84 121.5(4) . . ?
C79 C84 C83 118.6(3) . . ?
C79 C84 C87 121.4(3) . . ?
C83 C84 C87 119.9(3) . . ?
C89 C88 C35 120.6(3) . . ?
C89 C88 C93 119.8(3) . . ?
C93 C88 C35 119.6(3) . . ?
C88 C89 C90 119.2(4) . . ?
C88 C89 C94 120.7(3) . . ?
C90 C89 C94 120.1(4) . . ?
C91 C90 C89 121.7(4) . . ?
C90 C91 C92 118.5(3) . . ?
C90 C91 C95 121.3(4) . . ?
C92 C91 C95 120.2(4) . . ?
C93 C92 C91 121.5(4) . . ?
C88 C93 C96 121.5(3) . . ?
C92 C93 C88 119.3(4) . . ?
C92 C93 C96 119.2(4) . . ?
C42 C97 C99 109.1(4) . . ?
C98 C97 C42 112.4(4) . . ?
C98 C97 C99 106.1(5) . . ?
C100 C97 C42 109.4(4) . . ?
C100 C97 C98 111.6(5) . . ?
C100 C97 C99 108.0(4) . . ?
C47 C101 C103 109.2(4) . . ?
C102 C101 C47 112.3(3) . . ?
C102 C101 C103 107.1(4) . . ?
C102 C101 C104 110.2(5) . . ?
C104 C101 C47 109.6(4) . . ?
C104 C101 C103 108.4(4) . . ?
O2 C106 C107 111.2(5) . . ?
O2 C106 C108 110.2(4) . . ?
C108 C106 C107 115.0(6) . . ?

_platon_squeeze_details          
;
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.492 -0.009 -0.008 3842 800 ' '

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.839
_oxdiff_exptl_absorpt_empirical_full_min 0.391
