# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_20210406f-HL
_database_code_depnum_ccdc_archive 'CCDC 2099606'
loop_
_audit_author_name
_audit_author_address
zhengxiangjun
;Beijing Normal University
China
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_audit_creation_date             2021-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C26 H21 N3 O2), 4(C2 H3 N)'
_chemical_formula_sum            'C60 H50 N10 O4'
_chemical_formula_weight         975.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N '
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'

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

_cell_length_a                   11.5136(5)
_cell_length_b                   14.4562(5)
_cell_length_c                   16.3680(6)
_cell_angle_alpha                75.824(3)
_cell_angle_beta                 85.556(3)
_cell_angle_gamma                89.480(3)
_cell_volume                     2633.30(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13077
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.4570
_cell_measurement_theta_min      3.8170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32913
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.868
_diffrn_reflns_theta_min         3.665
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00   0.00   0.50    1.12    --  -46.95  77.00 -90.00   52
  2  ω    -19.00  12.00   0.50    1.12    --  -46.95  19.00-120.00   62
  3  ω     -9.00  25.00   0.50    1.12    --  -46.95  37.00-180.00   68
  4  ω    -21.00  29.00   0.50    1.12    --  -46.95  19.00 -30.00  100
  5  ω     38.00  66.00   0.50    1.12    --   46.95-111.00  92.00   56
  6  ω     83.00 109.00   0.50    4.49    --  104.75-111.00  92.00   52
  7  ω     77.00 116.00   0.50    4.49    --  104.75-125.00  60.00   78
  8  ω     42.00 109.00   0.50    4.49    --  104.75 -94.00  90.00  134
  9  ω     41.00  70.00   0.50    4.49    --  104.75 -61.00 -30.00   58
 10  ω     36.00  72.00   0.50    4.49    --  104.75 -61.00 -90.00   72
 11  ω     32.00  71.00   0.50    4.49    --  104.75 -61.00 -60.00   78
 12  ω     32.00  57.00   0.50    4.49    --  104.75 -61.00-120.00   50
 13  ω     32.00 114.00   0.50    4.49    --  104.75-125.00-120.00  164
 14  ω     32.00  60.00   0.50    4.49    --  104.75-125.00  60.00   56
 15  ω     -7.00  40.00   0.50    1.12    --   46.95 -37.00  60.00   94
 16  ω    -26.00  44.00   0.50    1.12    --   46.95 -37.00   0.00  140
 17  ω     90.00 146.00   0.50    4.49    --  104.75  77.00 150.00  112
 18  ω    149.00 175.00   0.50    4.49    --  104.75  77.00 150.00   52
 19  ω    135.00 161.00   0.50    4.49    --  104.75 125.00 150.00   52
 20  ω     77.00 111.00   0.50    4.49    --  104.75 125.00 150.00   68
 21  ω     76.00 174.00   0.50    4.49    --  104.75 125.00  30.00  196
 22  ω     96.00 149.00   0.50    4.49    --  104.75 125.00-120.00  106
 23  ω    109.00 168.00   0.50    4.49    --  104.75 111.00-173.00  118
 24  ω    -55.00 -30.00   0.50    4.49    -- -102.00 125.00 -60.00   50
 25  ω    -86.00   0.00   0.50    1.12    --  -46.95 111.00-173.00  172
 26  ω    -69.00 -40.00   0.50    1.12    --  -46.95  77.00 -90.00   58
 27  ω    -63.00 -33.00   0.50    4.49    -- -102.00  61.00 -30.00   60
 28  ω   -100.00 -29.00   0.50    4.49    -- -102.00  77.00  60.00  142
 29  ω    -67.00 -29.00   0.50    4.49    -- -102.00  61.00 120.00   76
 30  ω    -67.00 -34.00   0.50    4.49    -- -102.00  61.00 150.00   66
 31  ω   -116.00 -89.00   0.50    4.49    -- -102.00 -30.00 150.00   54
 32  ω   -147.00 -79.00   0.50    4.49    -- -102.00-111.00  92.00  136
 33  ω   -115.00 -71.00   0.50    1.12    --  -46.95-125.00 120.00   88
 34  ω   -152.00-107.00   0.50    4.49    -- -102.00 -30.00 -60.00   90
 35  ω   -115.00 -86.00   0.50    1.12    --  -46.95-125.00-120.00   58
 36  ω   -115.00 -71.00   0.50    1.12    --  -46.95-125.00 -90.00   88
 37  ω   -172.00-106.00   0.50    4.49    -- -102.00 -30.00-180.00  132
 38  ω    -65.00 -33.00   0.50    4.49    -- -102.00  61.00-180.00   64
 39  ω   -100.00 -45.00   0.50    4.49    -- -102.00  77.00-150.00  110
 40  ω   -111.00 -69.00   0.50    4.49    -- -102.00 111.00-173.00   84
 41  ω   -116.00 -64.00   0.50    4.49    -- -102.00 125.00 -60.00  104
 42  ω   -169.00-126.00   0.50    4.49    -- -102.00 -30.00 150.00   86
 43  ω   -171.00 -86.00   0.50    4.49    -- -102.00-125.00 120.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0034111000
_diffrn_orient_matrix_UB_12      0.0515593000
_diffrn_orient_matrix_UB_13      0.0721089000
_diffrn_orient_matrix_UB_21      -0.0281361000
_diffrn_orient_matrix_UB_22      0.0943788000
_diffrn_orient_matrix_UB_23      -0.0625306000
_diffrn_orient_matrix_UB_31      -0.1311877000
_diffrn_orient_matrix_UB_32      -0.0227333000
_diffrn_orient_matrix_UB_33      0.0192687000
_diffrn_oxdiff_digest_frames     
;
01fc29eb9f2bc47a75bd79b5c496a5d82e0003190df
;
_diffrn_oxdiff_digest_hkl        
;
01d50ca6e6b86fc6d7192a6c6172bf2094c9f7
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8339
_reflns_number_total             10507
_reflns_odcompleteness_completeness 99.55
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         10507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0727
_refine_ls_restrained_S_all      1.249
_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)+(0.0208P)²+5.3579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.2035
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4A), C28(H28), C32(H32), C31(H31), C13(H13), C29(H29), C40(H40),
 C8(H8), C14(H14), C5(H5), C3(H3), C34(H34), C2(H2A), C6(H6), C39(H39),
 C10(H10), C36(H36), C11(H11), C16(H16), C20(H20), C26(H26), C37(H37), C52(H52),
  C48(H48), C18(H18), C22(H22), C17(H17), C42(H42), C25(H25), C19(H19),
 C24(H24), C51(H51), C46(H46), C43(H43), C23(H23), C49(H49), C50(H50), C44(H44),
  C45(H45)
2.b Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C54(H54A,H54B,H54C), C58(H58A,H58B,H58C), C56(H56A,H56B,
 H56C)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4), O2(H2)
;
_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
O4 O 0.5926(2) 0.91925(16) 0.38883(15) 0.0316(5) Uani 1 1 d . . . . .
H4 H 0.640081 0.958667 0.394650 0.047 Uiso 1 1 calc GR . . . .
O2 O 0.9060(2) 1.35595(17) 0.61299(15) 0.0329(5) Uani 1 1 d . . . . .
H2 H 0.852748 1.394059 0.612564 0.049 Uiso 1 1 calc GR . . . .
O3 O 0.7959(2) 0.52783(17) 0.59210(15) 0.0340(5) Uani 1 1 d . . . . .
O1 O 0.6991(2) 1.06127(17) 0.43245(16) 0.0361(6) Uani 1 1 d . . . . .
N5 N 0.6250(2) 0.40460(19) 0.66654(17) 0.0295(6) Uani 1 1 d . . . . .
N1 N 0.8874(2) 1.05764(19) 0.38274(18) 0.0294(6) Uani 1 1 d . . . . .
H1 H 0.956326 1.081922 0.377545 0.035 Uiso 1 1 calc R . . . .
N4 N 0.6029(2) 0.49667(19) 0.62276(17) 0.0293(6) Uani 1 1 d . . . . .
H4A H 0.532742 0.517394 0.619956 0.035 Uiso 1 1 calc R . . . .
N2 N 0.8634(2) 0.98603(19) 0.34329(18) 0.0296(6) Uani 1 1 d . . . . .
N3 N 0.9419(3) 0.6513(2) 0.1475(2) 0.0380(7) Uani 1 1 d . . . . .
N6 N 0.5699(3) -0.0336(2) 0.8773(2) 0.0399(7) Uani 1 1 d . . . . .
N10 N 0.3406(3) 0.5208(2) 0.6119(2) 0.0401(7) Uani 1 1 d . . . . .
N7 N 1.1499(3) 1.0912(2) 0.3597(2) 0.0422(7) Uani 1 1 d . . . . .
C27 C 0.6633(3) 0.6495(2) 0.5342(2) 0.0270(7) Uani 1 1 d . . . . .
C33 C 0.6933(3) 0.5533(2) 0.5846(2) 0.0278(7) Uani 1 1 d . . . . .
C1 C 0.8338(3) 1.1591(2) 0.4766(2) 0.0280(7) Uani 1 1 d . . . . .
C30 C 0.6172(3) 0.8326(2) 0.4377(2) 0.0269(7) Uani 1 1 d . . . . .
C28 C 0.5674(3) 0.6660(2) 0.4856(2) 0.0296(7) Uani 1 1 d . . . . .
H28 H 0.517637 0.615647 0.485765 0.036 Uiso 1 1 calc R . . . .
C9 C 0.9332(3) 0.8956(2) 0.2459(2) 0.0294(7) Uani 1 1 d . . . . .
C7 C 0.8008(3) 1.0884(2) 0.4293(2) 0.0300(7) Uani 1 1 d . . . . .
C32 C 0.7355(3) 0.7264(2) 0.5331(2) 0.0307(7) Uani 1 1 d . . . . .
H32 H 0.800458 0.716302 0.564451 0.037 Uiso 1 1 calc R . . . .
C4 C 0.8792(3) 1.2922(2) 0.5684(2) 0.0280(7) Uani 1 1 d . . . . .
C31 C 0.7133(3) 0.8172(2) 0.4867(2) 0.0305(7) Uani 1 1 d . . . . .
H31 H 0.761688 0.867902 0.488005 0.037 Uiso 1 1 calc R . . . .
C12 C 0.9393(3) 0.7339(2) 0.1792(2) 0.0313(7) Uani 1 1 d . . . . .
C35 C 0.5507(3) 0.2596(2) 0.7584(2) 0.0309(7) Uani 1 1 d . . . . .
C13 C 0.8478(3) 0.7474(2) 0.2369(2) 0.0328(7) Uani 1 1 d . . . . .
H13 H 0.788368 0.701955 0.253696 0.039 Uiso 1 1 calc R . . . .
C29 C 0.5454(3) 0.7561(2) 0.4372(2) 0.0280(7) Uani 1 1 d . . . . .
H29 H 0.482116 0.765610 0.404130 0.034 Uiso 1 1 calc R . . . .
C40 C 0.4533(3) 0.2091(2) 0.8013(2) 0.0321(7) Uani 1 1 d . . . . .
H40 H 0.382817 0.240681 0.803255 0.038 Uiso 1 1 calc R . . . .
C8 C 0.9404(3) 0.9750(2) 0.2856(2) 0.0314(7) Uani 1 1 d . . . . .
H8 H 1.001963 1.018393 0.268914 0.038 Uiso 1 1 calc R . . . .
C15 C 1.0501(3) 0.6093(2) 0.1292(2) 0.0333(7) Uani 1 1 d . . . . .
C14 C 0.8451(3) 0.8271(2) 0.2690(2) 0.0325(7) Uani 1 1 d . . . . .
H14 H 0.783281 0.835214 0.306606 0.039 Uiso 1 1 calc R . . . .
C5 C 0.9655(3) 1.2301(3) 0.5517(2) 0.0331(7) Uani 1 1 d . . . . .
H5 H 1.038749 1.232748 0.571269 0.040 Uiso 1 1 calc R . . . .
C38 C 0.5625(3) 0.0643(3) 0.8385(2) 0.0337(7) Uani 1 1 d . . . . .
C3 C 0.7697(3) 1.2869(2) 0.5400(2) 0.0316(7) Uani 1 1 d . . . . .
H3 H 0.711431 1.328326 0.550729 0.038 Uiso 1 1 calc R . . . .
C34 C 0.5393(3) 0.3585(2) 0.7128(2) 0.0308(7) Uani 1 1 d . . . . .
H34 H 0.468370 0.388866 0.717198 0.037 Uiso 1 1 calc R . . . .
C2 C 0.7475(3) 1.2202(3) 0.4957(2) 0.0338(8) Uani 1 1 d . . . . .
H2A H 0.673215 1.215786 0.478237 0.041 Uiso 1 1 calc R . . . .
C6 C 0.9429(3) 1.1641(2) 0.5058(2) 0.0329(7) Uani 1 1 d . . . . .
H6 H 1.001209 1.122998 0.494595 0.040 Uiso 1 1 calc R . . . .
C39 C 0.4579(3) 0.1135(3) 0.8411(2) 0.0333(7) Uani 1 1 d . . . . .
H39 H 0.391258 0.081778 0.869732 0.040 Uiso 1 1 calc R . . . .
C10 C 1.0230(3) 0.8825(2) 0.1876(2) 0.0324(7) Uani 1 1 d . . . . .
H10 H 1.082128 0.928148 0.170707 0.039 Uiso 1 1 calc R . . . .
C36 C 0.6561(3) 0.2103(3) 0.7576(2) 0.0362(8) Uani 1 1 d . . . . .
H36 H 0.723388 0.242567 0.730655 0.043 Uiso 1 1 calc R . . . .
C21 C 0.8361(3) 0.6035(3) 0.1415(2) 0.0349(8) Uani 1 1 d . . . . .
C11 C 1.0260(3) 0.8034(3) 0.1543(2) 0.0331(7) Uani 1 1 d . . . . .
H11 H 1.086277 0.796723 0.115057 0.040 Uiso 1 1 calc R . . . .
C47 C 0.4723(3) -0.0957(3) 0.8892(2) 0.0357(8) Uani 1 1 d . . . . .
C53 C 1.2421(3) 1.0623(3) 0.3594(2) 0.0356(8) Uani 1 1 d . . . . .
C59 C 0.2436(3) 0.5089(3) 0.6089(2) 0.0372(8) Uani 1 1 d . . . . .
C16 C 1.1387(3) 0.5988(3) 0.1831(2) 0.0376(8) Uani 1 1 d . . . . .
H16 H 1.129224 0.621448 0.231681 0.045 Uiso 1 1 calc R . . . .
C20 C 1.0662(3) 0.5752(3) 0.0565(2) 0.0382(8) Uani 1 1 d . . . . .
H20 H 1.007945 0.582902 0.019176 0.046 Uiso 1 1 calc R . . . .
C26 C 0.7458(3) 0.6523(3) 0.0998(2) 0.0400(8) Uani 1 1 d . . . . .
H26 H 0.753589 0.717304 0.074908 0.048 Uiso 1 1 calc R . . . .
C37 C 0.6607(3) 0.1151(3) 0.7960(2) 0.0380(8) Uani 1 1 d . . . . .
H37 H 0.731102 0.083415 0.793801 0.046 Uiso 1 1 calc R . . . .
C41 C 0.6796(3) -0.0702(3) 0.9069(2) 0.0397(8) Uani 1 1 d . . . . .
C52 C 0.3922(3) -0.0859(3) 0.8278(2) 0.0398(8) Uani 1 1 d . . . . .
H52 H 0.402973 -0.038263 0.777960 0.048 Uiso 1 1 calc R . . . .
C48 C 0.4553(4) -0.1677(3) 0.9631(2) 0.0422(9) Uani 1 1 d . . . . .
H48 H 0.508060 -0.175016 1.004369 0.051 Uiso 1 1 calc R . . . .
C18 C 1.2564(3) 0.5193(3) 0.0939(3) 0.0417(9) Uani 1 1 d . . . . .
H18 H 1.324865 0.488430 0.082672 0.050 Uiso 1 1 calc R . . . .
C22 C 0.8236(4) 0.5061(3) 0.1774(2) 0.0423(9) Uani 1 1 d . . . . .
H22 H 0.883948 0.472483 0.205488 0.051 Uiso 1 1 calc R . . . .
C17 C 1.2413(3) 0.5549(3) 0.1649(3) 0.0428(9) Uani 1 1 d . . . . .
H17 H 1.300938 0.549220 0.201020 0.051 Uiso 1 1 calc R . . . .
C42 C 0.7356(3) -0.0300(3) 0.9620(2) 0.0403(9) Uani 1 1 d . . . . .
H42 H 0.700733 0.019638 0.981489 0.048 Uiso 1 1 calc R . . . .
C25 C 0.6434(3) 0.6048(3) 0.0950(3) 0.0466(10) Uani 1 1 d . . . . .
H25 H 0.582570 0.638412 0.067406 0.056 Uiso 1 1 calc R . . . .
C19 C 1.1687(3) 0.5300(3) 0.0399(2) 0.0419(9) Uani 1 1 d . . . . .
H19 H 1.178344 0.506667 -0.008324 0.050 Uiso 1 1 calc R . . . .
C24 C 0.6309(4) 0.5080(3) 0.1307(3) 0.0476(10) Uani 1 1 d . . . . .
H24 H 0.562154 0.476322 0.127285 0.057 Uiso 1 1 calc R . . . .
C51 C 0.2971(4) -0.1466(3) 0.8407(3) 0.0484(10) Uani 1 1 d . . . . .
H51 H 0.243857 -0.139334 0.799705 0.058 Uiso 1 1 calc R . . . .
C60 C 0.1197(3) 0.4933(4) 0.6045(3) 0.0506(11) Uani 1 1 d . . . . .
H60A H 0.108664 0.464829 0.558461 0.076 Uiso 1 1 calc GR . . . .
H60B H 0.080047 0.553219 0.595771 0.076 Uiso 1 1 calc GR . . . .
H60C H 0.088583 0.451474 0.656505 0.076 Uiso 1 1 calc GR . . . .
C46 C 0.7309(4) -0.1450(3) 0.8788(3) 0.0522(11) Uani 1 1 d . . . . .
H46 H 0.693255 -0.173652 0.842947 0.063 Uiso 1 1 calc R . . . .
C43 C 0.8431(4) -0.0632(3) 0.9884(3) 0.0492(10) Uani 1 1 d . . . . .
H43 H 0.879806 -0.036420 1.025838 0.059 Uiso 1 1 calc R . . . .
C54 C 1.3602(3) 1.0250(3) 0.3603(3) 0.0490(10) Uani 1 1 d . . . . .
H54A H 1.408379 1.064035 0.314595 0.073 Uiso 1 1 calc GR . . . .
H54B H 1.358823 0.960745 0.353966 0.073 Uiso 1 1 calc GR . . . .
H54C H 1.391022 1.025633 0.413020 0.073 Uiso 1 1 calc GR . . . .
C23 C 0.7216(4) 0.4590(3) 0.1716(3) 0.0490(10) Uani 1 1 d . . . . .
H23 H 0.714251 0.393737 0.195362 0.059 Uiso 1 1 calc R . . . .
C49 C 0.3597(4) -0.2284(3) 0.9752(3) 0.0553(11) Uani 1 1 d . . . . .
H49 H 0.348694 -0.276482 1.024647 0.066 Uiso 1 1 calc R . . . .
C50 C 0.2804(4) -0.2180(3) 0.9141(3) 0.0568(12) Uani 1 1 d . . . . .
H50 H 0.216315 -0.258849 0.922517 0.068 Uiso 1 1 calc R . . . .
C58 C 0.5532(4) 1.2565(3) 0.3275(3) 0.0546(11) Uani 1 1 d . . . . .
H58A H 0.613437 1.223485 0.302495 0.082 Uiso 1 1 calc GR . . . .
H58B H 0.518936 1.214601 0.378367 0.082 Uiso 1 1 calc GR . . . .
H58C H 0.585984 1.311403 0.340698 0.082 Uiso 1 1 calc GR . . . .
C55 C 0.9859(5) 1.2958(3) 0.2600(3) 0.0596(12) Uani 1 1 d . . . . .
C44 C 0.8957(4) -0.1364(4) 0.9588(3) 0.0580(12) Uani 1 1 d . . . . .
H44 H 0.968609 -0.157993 0.975402 0.070 Uiso 1 1 calc R . . . .
C57 C 0.4651(4) 1.2864(3) 0.2690(3) 0.0539(11) Uani 1 1 d . . . . .
N9 N 0.3950(5) 1.3094(4) 0.2229(4) 0.0875(15) Uani 1 1 d . . . . .
C45 C 0.8400(4) -0.1768(4) 0.9050(3) 0.0633(13) Uani 1 1 d . . . . .
H45 H 0.875458 -0.226322 0.885653 0.076 Uiso 1 1 calc R . . . .
N8 N 0.8959(5) 1.2653(4) 0.2592(4) 0.0960(18) Uani 1 1 d . . . . .
C56 C 1.0992(5) 1.3353(4) 0.2612(4) 0.0696(14) Uani 1 1 d . . . . .
H56A H 1.121645 1.376761 0.206927 0.104 Uiso 1 1 calc GR . . . .
H56B H 1.154493 1.284663 0.273902 0.104 Uiso 1 1 calc GR . . . .
H56C H 1.097489 1.370972 0.303641 0.104 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
O4 H4 0.8200 . ?
O4 C30 1.352(4) . ?
O2 H2 0.8200 . ?
O2 C4 1.359(4) . ?
O3 C33 1.240(4) . ?
O1 C7 1.232(4) . ?
N5 N4 1.380(4) . ?
N5 C34 1.281(4) . ?
N1 H1 0.8600 . ?
N1 N2 1.388(4) . ?
N1 C7 1.347(4) . ?
N4 H4A 0.8600 . ?
N4 C33 1.345(4) . ?
N2 C8 1.282(4) . ?
N3 C12 1.413(4) . ?
N3 C15 1.425(4) . ?
N3 C21 1.427(5) . ?
N6 C38 1.408(5) . ?
N6 C47 1.415(5) . ?
N6 C41 1.438(5) . ?
N10 C59 1.137(5) . ?
N7 C53 1.137(5) . ?
C27 C33 1.485(5) . ?
C27 C28 1.395(5) . ?
C27 C32 1.390(5) . ?
C1 C7 1.493(4) . ?
C1 C2 1.392(4) . ?
C1 C6 1.386(5) . ?
C30 C31 1.401(5) . ?
C30 C29 1.389(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(5) . ?
C9 C8 1.457(4) . ?
C9 C14 1.389(5) . ?
C9 C10 1.395(5) . ?
C32 H32 0.9300 . ?
C32 C31 1.379(5) . ?
C4 C5 1.389(5) . ?
C4 C3 1.386(5) . ?
C31 H31 0.9300 . ?
C12 C13 1.404(5) . ?
C12 C11 1.388(5) . ?
C35 C40 1.388(5) . ?
C35 C34 1.451(5) . ?
C35 C36 1.402(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(5) . ?
C29 H29 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.378(5) . ?
C8 H8 0.9300 . ?
C15 C16 1.383(5) . ?
C15 C20 1.393(5) . ?
C14 H14 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.388(5) . ?
C38 C39 1.396(5) . ?
C38 C37 1.393(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.378(5) . ?
C34 H34 0.9300 . ?
C2 H2A 0.9300 . ?
C6 H6 0.9300 . ?
C39 H39 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.381(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.369(5) . ?
C21 C26 1.381(5) . ?
C21 C22 1.391(5) . ?
C11 H11 0.9300 . ?
C47 C52 1.397(5) . ?
C47 C48 1.391(5) . ?
C53 C54 1.458(5) . ?
C59 C60 1.457(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.385(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.387(5) . ?
C37 H37 0.9300 . ?
C41 C42 1.386(6) . ?
C41 C46 1.386(6) . ?
C52 H52 0.9300 . ?
C52 C51 1.380(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.385(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.382(5) . ?
C18 C19 1.376(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(6) . ?
C17 H17 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.385(6) . ?
C25 H25 0.9300 . ?
C25 C24 1.383(6) . ?
C19 H19 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.380(6) . ?
C51 H51 0.9300 . ?
C51 C50 1.381(6) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C46 H46 0.9300 . ?
C46 C45 1.396(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.383(7) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C23 H23 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.386(7) . ?
C50 H50 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C58 C57 1.440(6) . ?
C55 N8 1.132(6) . ?
C55 C56 1.432(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.369(7) . ?
C57 N9 1.140(6) . ?
C45 H45 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C30 O4 H4 109.5 . . ?
C4 O2 H2 109.5 . . ?
C34 N5 N4 116.4(3) . . ?
N2 N1 H1 120.6 . . ?
C7 N1 H1 120.6 . . ?
C7 N1 N2 118.7(3) . . ?
N5 N4 H4A 120.6 . . ?
C33 N4 N5 118.7(3) . . ?
C33 N4 H4A 120.6 . . ?
C8 N2 N1 115.3(3) . . ?
C12 N3 C15 120.4(3) . . ?
C12 N3 C21 120.3(3) . . ?
C15 N3 C21 119.0(3) . . ?
C38 N6 C47 121.9(3) . . ?
C38 N6 C41 118.4(3) . . ?
C47 N6 C41 119.8(3) . . ?
C28 C27 C33 123.0(3) . . ?
C32 C27 C33 118.8(3) . . ?
C32 C27 C28 118.1(3) . . ?
O3 C33 N4 122.2(3) . . ?
O3 C33 C27 121.8(3) . . ?
N4 C33 C27 116.0(3) . . ?
C2 C1 C7 117.4(3) . . ?
C6 C1 C7 124.0(3) . . ?
C6 C1 C2 118.6(3) . . ?
O4 C30 C31 122.5(3) . . ?
O4 C30 C29 118.1(3) . . ?
C29 C30 C31 119.4(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 H28 119.5 . . ?
C14 C9 C8 122.5(3) . . ?
C14 C9 C10 118.0(3) . . ?
C10 C9 C8 119.3(3) . . ?
O1 C7 N1 122.5(3) . . ?
O1 C7 C1 121.1(3) . . ?
N1 C7 C1 116.4(3) . . ?
C27 C32 H32 119.2 . . ?
C31 C32 C27 121.7(3) . . ?
C31 C32 H32 119.2 . . ?
O2 C4 C5 118.0(3) . . ?
O2 C4 C3 122.5(3) . . ?
C3 C4 C5 119.5(3) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.5(3) . . ?
C32 C31 H31 120.2 . . ?
C13 C12 N3 120.3(3) . . ?
C11 C12 N3 121.3(3) . . ?
C11 C12 C13 118.4(3) . . ?
C40 C35 C34 119.7(3) . . ?
C40 C35 C36 117.7(3) . . ?
C36 C35 C34 122.6(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.6 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H29 119.9 . . ?
C35 C40 H40 119.0 . . ?
C39 C40 C35 122.0(3) . . ?
C39 C40 H40 119.0 . . ?
N2 C8 C9 121.2(3) . . ?
N2 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C16 C15 N3 121.6(3) . . ?
C16 C15 C20 119.0(3) . . ?
C20 C15 N3 119.4(3) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 121.0(3) . . ?
C13 C14 H14 119.5 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.8 . . ?
C39 C38 N6 121.6(3) . . ?
C37 C38 N6 120.4(3) . . ?
C37 C38 C39 118.1(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H3 120.1 . . ?
N5 C34 C35 121.2(3) . . ?
N5 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C1 C2 H2A 119.3 . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2A 119.3 . . ?
C1 C6 C5 120.4(3) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 H10 119.2 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36 119.7 . . ?
C26 C21 N3 121.0(3) . . ?
C26 C21 C22 119.1(4) . . ?
C22 C21 N3 119.9(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.9 . . ?
C52 C47 N6 121.1(3) . . ?
C48 C47 N6 119.8(3) . . ?
C48 C47 C52 119.1(4) . . ?
N7 C53 C54 179.2(4) . . ?
N10 C59 C60 179.5(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.1(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C26 H26 119.9 . . ?
C21 C26 C25 120.2(4) . . ?
C25 C26 H26 119.9 . . ?
C38 C37 H37 119.2 . . ?
C36 C37 C38 121.7(3) . . ?
C36 C37 H37 119.2 . . ?
C42 C41 N6 120.6(4) . . ?
C42 C41 C46 119.7(4) . . ?
C46 C41 N6 119.7(4) . . ?
C47 C52 H52 119.9 . . ?
C51 C52 C47 120.3(4) . . ?
C51 C52 H52 119.9 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0(4) . . ?
C49 C48 H48 120.0 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C19 C18 C17 119.1(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.8 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(4) . . ?
C18 C17 H17 119.6 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.5(4) . . ?
C43 C42 H42 119.7 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.7(3) . . ?
C18 C19 H19 119.6 . . ?
C25 C24 H24 120.4 . . ?
C23 C24 C25 119.2(4) . . ?
C23 C24 H24 120.4 . . ?
C52 C51 H51 119.8 . . ?
C52 C51 C50 120.4(4) . . ?
C50 C51 H51 119.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C41 C46 H46 120.5 . . ?
C41 C46 C45 119.0(4) . . ?
C45 C46 H46 120.5 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.9(4) . . ?
C44 C43 H43 120.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.5(4) . . ?
C50 C49 H49 119.8 . . ?
C51 C50 C49 119.6(4) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
N8 C55 C56 179.4(7) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.7(4) . . ?
C45 C44 H44 120.1 . . ?
N9 C57 C58 179.5(6) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 C46 121.1(4) . . ?
C44 C45 H45 119.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 C30 C31 C32 -178.0(3) . . . . ?
O4 C30 C29 C28 179.5(3) . . . . ?
O2 C4 C5 C6 -179.5(3) . . . . ?
O2 C4 C3 C2 -179.4(3) . . . . ?
N5 N4 C33 O3 -4.9(5) . . . . ?
N5 N4 C33 C27 176.4(3) . . . . ?
N1 N2 C8 C9 172.9(3) . . . . ?
N4 N5 C34 C35 177.0(3) . . . . ?
N2 N1 C7 O1 -6.3(5) . . . . ?
N2 N1 C7 C1 174.6(3) . . . . ?
N3 C12 C13 C14 179.3(3) . . . . ?
N3 C12 C11 C10 -178.6(3) . . . . ?
N3 C15 C16 C17 177.9(3) . . . . ?
N3 C15 C20 C19 -176.9(3) . . . . ?
N3 C21 C26 C25 -179.7(3) . . . . ?
N3 C21 C22 C23 -179.6(3) . . . . ?
N6 C38 C39 C40 -179.0(3) . . . . ?
N6 C38 C37 C36 179.9(4) . . . . ?
N6 C47 C52 C51 -179.5(4) . . . . ?
N6 C47 C48 C49 179.8(4) . . . . ?
N6 C41 C42 C43 -177.9(3) . . . . ?
N6 C41 C46 C45 177.1(4) . . . . ?
C27 C28 C29 C30 -1.5(5) . . . . ?
C27 C32 C31 C30 -1.6(5) . . . . ?
C33 C27 C28 C29 -177.5(3) . . . . ?
C33 C27 C32 C31 179.1(3) . . . . ?
C28 C27 C33 O3 143.5(3) . . . . ?
C28 C27 C33 N4 -37.9(4) . . . . ?
C28 C27 C32 C31 1.1(5) . . . . ?
C9 C10 C11 C12 -0.7(5) . . . . ?
C7 N1 N2 C8 165.0(3) . . . . ?
C7 C1 C2 C3 179.3(3) . . . . ?
C7 C1 C6 C5 -177.9(3) . . . . ?
C32 C27 C33 O3 -34.5(5) . . . . ?
C32 C27 C33 N4 144.1(3) . . . . ?
C32 C27 C28 C29 0.5(5) . . . . ?
C4 C5 C6 C1 -0.3(5) . . . . ?
C4 C3 C2 C1 -1.8(5) . . . . ?
C31 C30 C29 C28 0.9(5) . . . . ?
C12 N3 C15 C16 42.7(5) . . . . ?
C12 N3 C15 C20 -139.2(4) . . . . ?
C12 N3 C21 C26 53.2(5) . . . . ?
C12 N3 C21 C22 -127.4(4) . . . . ?
C12 C13 C14 C9 -0.7(5) . . . . ?
C35 C40 C39 C38 -0.6(5) . . . . ?
C35 C36 C37 C38 -1.2(6) . . . . ?
C13 C12 C11 C10 1.7(5) . . . . ?
C29 C30 C31 C32 0.6(5) . . . . ?
C40 C35 C34 N5 -173.8(3) . . . . ?
C40 C35 C36 C37 1.7(5) . . . . ?
C8 C9 C14 C13 -172.7(3) . . . . ?
C8 C9 C10 C11 173.6(3) . . . . ?
C15 N3 C12 C13 -146.0(3) . . . . ?
C15 N3 C12 C11 34.3(5) . . . . ?
C15 N3 C21 C26 -133.1(4) . . . . ?
C15 N3 C21 C22 46.3(5) . . . . ?
C15 C16 C17 C18 -1.2(6) . . . . ?
C15 C20 C19 C18 -0.9(6) . . . . ?
C14 C9 C8 N2 -1.3(5) . . . . ?
C14 C9 C10 C11 -1.0(5) . . . . ?
C5 C4 C3 C2 0.2(5) . . . . ?
C38 N6 C47 C52 38.3(5) . . . . ?
C38 N6 C47 C48 -141.6(4) . . . . ?
C38 N6 C41 C42 54.5(5) . . . . ?
C38 N6 C41 C46 -124.2(4) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C34 N5 N4 C33 169.2(3) . . . . ?
C34 C35 C40 C39 175.8(3) . . . . ?
C34 C35 C36 C37 -174.8(3) . . . . ?
C2 C1 C7 O1 -24.8(5) . . . . ?
C2 C1 C7 N1 154.3(3) . . . . ?
C2 C1 C6 C5 -1.3(5) . . . . ?
C6 C1 C7 O1 152.0(3) . . . . ?
C6 C1 C7 N1 -29.0(5) . . . . ?
C6 C1 C2 C3 2.4(5) . . . . ?
C39 C38 C37 C36 -0.2(6) . . . . ?
C10 C9 C8 N2 -175.7(3) . . . . ?
C10 C9 C14 C13 1.7(5) . . . . ?
C36 C35 C40 C39 -0.8(5) . . . . ?
C36 C35 C34 N5 2.6(5) . . . . ?
C21 N3 C12 C13 27.6(5) . . . . ?
C21 N3 C12 C11 -152.1(3) . . . . ?
C21 N3 C15 C16 -131.0(4) . . . . ?
C21 N3 C15 C20 47.1(5) . . . . ?
C21 C26 C25 C24 -0.8(6) . . . . ?
C21 C22 C23 C24 -0.5(6) . . . . ?
C11 C12 C13 C14 -0.9(5) . . . . ?
C47 N6 C38 C39 27.0(5) . . . . ?
C47 N6 C38 C37 -153.0(4) . . . . ?
C47 N6 C41 C42 -124.2(4) . . . . ?
C47 N6 C41 C46 57.0(5) . . . . ?
C47 C52 C51 C50 -0.4(6) . . . . ?
C47 C48 C49 C50 -0.1(7) . . . . ?
C16 C15 C20 C19 1.3(6) . . . . ?
C20 C15 C16 C17 -0.3(6) . . . . ?
C26 C21 C22 C23 -0.2(5) . . . . ?
C26 C25 C24 C23 0.1(6) . . . . ?
C37 C38 C39 C40 1.0(5) . . . . ?
C41 N6 C38 C39 -151.7(3) . . . . ?
C41 N6 C38 C37 28.3(5) . . . . ?
C41 N6 C47 C52 -143.0(4) . . . . ?
C41 N6 C47 C48 37.1(5) . . . . ?
C41 C42 C43 C44 0.7(6) . . . . ?
C41 C46 C45 C44 1.0(7) . . . . ?
C52 C47 C48 C49 -0.1(6) . . . . ?
C52 C51 C50 C49 0.2(7) . . . . ?
C48 C47 C52 C51 0.4(6) . . . . ?
C48 C49 C50 C51 0.1(7) . . . . ?
C22 C21 C26 C25 0.9(5) . . . . ?
C17 C18 C19 C20 -0.5(6) . . . . ?
C42 C41 C46 C45 -1.7(6) . . . . ?
C42 C43 C44 C45 -1.4(6) . . . . ?
C25 C24 C23 C22 0.6(6) . . . . ?
C19 C18 C17 C16 1.5(6) . . . . ?
C46 C41 C42 C43 0.9(6) . . . . ?
C43 C44 C45 C46 0.5(7) . . . . ?

_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 2.323
_oxdiff_exptl_absorpt_empirical_full_min 0.192
####################################################################### 
# 
# 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_20210429e-complex1
_database_code_depnum_ccdc_archive 'CCDC 2099607'
loop_
_audit_author_name
_audit_author_address
zhengxiangjun
;Beijing Normal University
China
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_audit_creation_date             2021-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 Cd0.5 Cl N3 O2'
_chemical_formula_sum            'C26 H21 Cd0.50 Cl N3 O2'
_chemical_formula_weight         499.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cl Cd'
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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'

_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                   7.2058(2)
_cell_length_b                   7.7740(3)
_cell_length_c                   20.4876(7)
_cell_angle_alpha                86.501(3)
_cell_angle_beta                 89.897(3)
_cell_angle_gamma                83.117(3)
_cell_volume                     1137.27(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5785
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      75.5840
_cell_measurement_theta_min      4.3490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.358
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11748
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.583
_diffrn_reflns_theta_min         4.324
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  14.00   0.50    0.16    --  -46.45  19.00   0.00   68
  2  ω    -24.00   3.00   0.50    0.16    --  -46.45 106.00 103.00   54
  3  ω    -59.00 -34.00   0.50    0.65    -- -102.00  61.00 -30.00   50
  4  ω    -70.00 -30.00   0.50    0.65    -- -102.00  77.00 -60.00   80
  5  ω    -78.00 -30.00   0.50    0.65    -- -102.00 125.00  30.00   96
  6  ω    -78.00 -26.00   0.50    0.16    --  -46.45 106.00 103.00  104
  7  ω    -80.00 -53.00   0.50    0.65    -- -102.00 106.00 103.00   54
  8  ω    -69.00 -42.00   0.50    0.65    -- -102.00  61.00  60.00   54
  9  ω   -112.00 -32.00   0.50    0.65    -- -102.00 125.00 -60.00  160
 10  ω    -69.00 -44.00   0.50    0.65    -- -102.00  61.00-180.00   50
 11  ω   -116.00 -58.00   0.50    0.65    -- -102.00 125.00-150.00  116
 12  ω   -116.00 -82.00   0.50    0.65    -- -102.00 125.00  30.00   68
 13  ω   -135.00 -97.00   0.50    0.65    -- -102.00 -30.00  30.00   76
 14  ω   -121.00 -85.00   0.50    0.65    -- -102.00 -61.00  90.00   72
 15  ω   -140.00 -88.00   0.50    0.65    -- -102.00-106.00   4.00  104
 16  ω   -118.00 -93.00   0.50    0.16    --  -46.45-125.00   0.00   50
 17  ω   -117.00 -72.00   0.50    0.16    --  -46.45-125.00  60.00   90
 18  ω   -118.00 -93.00   0.50    0.16    --  -46.45-125.00 150.00   50
 19  ω   -175.00-140.00   0.50    0.65    -- -102.00 -30.00  30.00   70
 20  ω   -167.00-140.00   0.50    0.65    -- -102.00 -61.00  90.00   54
 21  ω     15.00  52.00   0.50    0.16    --   46.45-106.00   4.00   74
 22  ω     42.00  68.00   0.50    0.65    --  104.75 -61.00 -90.00   52
 23  ω     55.00 103.00   0.50    0.65    --  104.75 -94.00-120.00   96
 24  ω     66.00  97.00   0.50    0.65    --  104.75-106.00   4.00   62
 25  ω     74.00 109.00   0.50    0.65    --  104.75 -94.00  30.00   70
 26  ω     44.00 107.00   0.50    0.65    --  104.75 -94.00 150.00  126
 27  ω     37.00 117.00   0.50    0.65    --  104.75-125.00 150.00  160
 28  ω     35.00  64.00   0.50    0.65    --  104.75 -77.00   0.00   58
 29  ω     34.00  61.00   0.50    0.65    --  104.75 -61.00-120.00   54
 30  ω     36.00  73.00   0.50    0.65    --  104.75 -61.00-180.00   74
 31  ω    136.00 176.00   0.50    0.65    --  104.75  30.00 -90.00   80
 32  ω    108.00 134.00   0.50    0.65    --  104.75  30.00 -90.00   52
 33  ω     95.00 174.00   0.50    0.65    --  104.75  45.00-120.00  158
 34  ω    104.00 175.00   0.50    0.65    --  104.75  30.00-180.00  142
 35  ω     86.00 153.00   0.50    0.65    --  104.75 106.00 103.00  134
 36  ω     40.00  73.00   0.50    0.65    --  104.75 -61.00 150.00   66
 37  ω    -19.00  25.00   0.50    0.16    --   46.45 -19.00 120.00   88
 38  ω    -22.00  67.00   0.50    0.16    --   46.45 -77.00 -90.00  178
 39  ω    -27.00  28.00   0.50    0.16    --   46.45 -19.00-180.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0524535000
_diffrn_orient_matrix_UB_12      -0.1449947000
_diffrn_orient_matrix_UB_13      -0.0419418000
_diffrn_orient_matrix_UB_21      0.0927792000
_diffrn_orient_matrix_UB_22      0.0834047000
_diffrn_orient_matrix_UB_23      -0.0598200000
_diffrn_orient_matrix_UB_31      0.1871271000
_diffrn_orient_matrix_UB_32      -0.1096027000
_diffrn_orient_matrix_UB_33      0.0183849000
_diffrn_oxdiff_digest_frames     
;
018387cb789d7701db88fcd0be0e1364a500068a0c4
;
_diffrn_oxdiff_digest_hkl        
;
01c0420f0bfd8984f4452f5de9e82f5b62cec3
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4155
_reflns_number_total             4460
_reflns_odcompleteness_completeness 99.04
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.925
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4460
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.162
_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)+(0.0370P)²+4.6975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1306
_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 O(H) groups
2. Rigid bond restraints
 O1
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
O1: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C11(H11), C5(H5), C6(H6), C3(H3), C2(H2a), C13(H13), C8(H8), C10(H10),
  C14(H14), C25(H25), C22(H22), C16(H16), C26(H26), C24(H24), C19(H19),
 C20(H20), C17(H17), C23(H23), C18(H18)
4.b Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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
Cd1 Cd 0.5000 0.5000 0.5000 0.01635(15) Uani 1 2 d S T P . .
Cl1 Cl 0.67128(12) 0.67901(12) 0.41220(5) 0.0178(2) Uani 1 1 d . . . . .
O1 O 0.3294(4) 0.7323(4) 0.54020(14) 0.0157(6) Uani 1 1 d . U . . .
N1 N 0.0939(5) 0.6663(4) 0.47638(16) 0.0159(7) Uani 1 1 d . . . . .
H1 H -0.0243 0.6765 0.4685 0.019 Uiso 1 1 calc R . . . .
N2 N 0.2186(4) 0.5675(4) 0.43688(16) 0.0154(7) Uani 1 1 d . . . . .
O2 O -0.3438(4) 1.1507(4) 0.68249(14) 0.0216(6) Uani 1 1 d . . . . .
H2 H -0.4393 1.1884 0.6620 0.032 Uiso 1 1 calc GR . . . .
C7 C 0.1593(5) 0.7458(5) 0.52694(19) 0.0143(8) Uani 1 1 d . . . . .
N3 N 0.4738(5) 0.2346(5) 0.15846(18) 0.0274(9) Uani 1 1 d . . . . .
C11 C 0.5042(6) 0.3120(6) 0.2711(2) 0.0214(9) Uani 1 1 d . . . . .
H11 H 0.6314 0.2734 0.2702 0.026 Uiso 1 1 calc R . . . .
C1 C 0.0213(5) 0.8488(5) 0.56635(19) 0.0159(8) Uani 1 1 d . . . . .
C5 C -0.0399(6) 1.0181(6) 0.6609(2) 0.0213(9) Uani 1 1 d . . . . .
H5 H 0.0030 1.0632 0.6983 0.026 Uiso 1 1 calc R . . . .
C6 C 0.0841(6) 0.9199(6) 0.6221(2) 0.0188(8) Uani 1 1 d . . . . .
H6 H 0.2103 0.9011 0.6332 0.023 Uiso 1 1 calc R . . . .
C3 C -0.2934(6) 0.9774(5) 0.5889(2) 0.0182(8) Uani 1 1 d . . . . .
H3 H -0.4198 0.9959 0.5782 0.022 Uiso 1 1 calc R . . . .
C2 C -0.1711(5) 0.8795(5) 0.5506(2) 0.0165(8) Uani 1 1 d . . . . .
H2A H -0.2154 0.8327 0.5138 0.020 Uiso 1 1 calc R . . . .
C9 C 0.2363(6) 0.4424(5) 0.3296(2) 0.0171(8) Uani 1 1 d . . . . .
C13 C 0.2006(6) 0.3503(6) 0.2197(2) 0.0247(9) Uani 1 1 d . . . . .
H13 H 0.1232 0.3377 0.1844 0.030 Uiso 1 1 calc R . . . .
C4 C -0.2284(6) 1.0493(5) 0.6440(2) 0.0173(8) Uani 1 1 d . . . . .
C8 C 0.1435(6) 0.5329(5) 0.3823(2) 0.0178(8) Uani 1 1 d . . . . .
H8 H 0.0167 0.5704 0.3767 0.021 Uiso 1 1 calc R . . . .
C12 C 0.3934(6) 0.2970(6) 0.2158(2) 0.0219(9) Uani 1 1 d . . . . .
C10 C 0.4285(6) 0.3822(6) 0.3263(2) 0.0211(9) Uani 1 1 d . . . . .
H10 H 0.5051 0.3904 0.3622 0.025 Uiso 1 1 calc R . . . .
C14 C 0.1254(6) 0.4211(6) 0.2752(2) 0.0214(9) Uani 1 1 d . . . . .
H14 H -0.0025 0.4558 0.2767 0.026 Uiso 1 1 calc R . . . .
C25 C 0.2554(7) 0.5254(7) 0.0222(2) 0.0323(11) Uani 1 1 d . . . . .
H25 H 0.2139 0.6424 0.0135 0.039 Uiso 1 1 calc R . . . .
C22 C 0.3778(7) 0.1762(7) 0.0487(2) 0.0276(10) Uani 1 1 d . . . . .
H22 H 0.4185 0.0589 0.0573 0.033 Uiso 1 1 calc R . . . .
C16 C 0.6139(7) -0.0544(7) 0.1966(2) 0.0300(10) Uani 1 1 d . . . . .
H16 H 0.5026 -0.0723 0.2176 0.036 Uiso 1 1 calc R . . . .
C15 C 0.6298(6) 0.1014(6) 0.1621(2) 0.0237(9) Uani 1 1 d . . . . .
C26 C 0.3351(7) 0.4690(7) 0.0824(2) 0.0281(10) Uani 1 1 d . . . . .
H26 H 0.3489 0.5485 0.1137 0.034 Uiso 1 1 calc R . . . .
C24 C 0.2373(7) 0.4082(7) -0.0248(2) 0.0334(11) Uani 1 1 d . . . . .
H24 H 0.1830 0.4464 -0.0651 0.040 Uiso 1 1 calc R . . . .
C21 C 0.3948(6) 0.2927(6) 0.0962(2) 0.0247(9) Uani 1 1 d . . . . .
C19 C 0.9452(7) -0.0044(7) 0.1341(3) 0.0343(11) Uani 1 1 d . . . . .
H19 H 1.0562 0.0128 0.1128 0.041 Uiso 1 1 calc R . . . .
C20 C 0.7958(7) 0.1266(7) 0.1306(2) 0.0279(10) Uani 1 1 d . . . . .
H20 H 0.8070 0.2310 0.1072 0.034 Uiso 1 1 calc R . . . .
C17 C 0.7651(8) -0.1847(7) 0.2000(3) 0.0351(12) Uani 1 1 d . . . . .
H17 H 0.7544 -0.2893 0.2234 0.042 Uiso 1 1 calc R . . . .
C23 C 0.2996(7) 0.2350(7) -0.0120(2) 0.0326(11) Uani 1 1 d . . . . .
H23 H 0.2894 0.1567 -0.0440 0.039 Uiso 1 1 calc R . . . .
C18 C 0.9304(7) -0.1595(7) 0.1689(2) 0.0340(12) Uani 1 1 d . . . . .
H18 H 1.0311 -0.2465 0.1714 0.041 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl1 2.6065(9) . ?
Cd1 Cl1 2.6065(9) 2_666 ?
Cd1 O1 2.258(3) 2_666 ?
Cd1 O1 2.258(3) . ?
Cd1 N2 2.394(3) . ?
Cd1 N2 2.394(3) 2_666 ?
O1 C7 1.246(5) . ?
N1 H1 0.8600 . ?
N1 N2 1.401(5) . ?
N1 C7 1.351(5) . ?
N2 C8 1.299(5) . ?
O2 H2 0.8200 . ?
O2 C4 1.360(5) . ?
C7 C1 1.472(5) . ?
N3 C12 1.396(6) . ?
N3 C15 1.433(6) . ?
N3 C21 1.424(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.405(6) . ?
C11 C10 1.371(6) . ?
C1 C6 1.397(6) . ?
C1 C2 1.412(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(6) . ?
C5 C4 1.392(6) . ?
C6 H6 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.372(6) . ?
C3 C4 1.395(6) . ?
C2 H2A 0.9300 . ?
C9 C8 1.445(6) . ?
C9 C10 1.411(6) . ?
C9 C14 1.401(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.405(6) . ?
C13 C14 1.376(6) . ?
C8 H8 0.9300 . ?
C10 H10 0.9300 . ?
C14 H14 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.385(7) . ?
C25 C24 1.383(8) . ?
C22 H22 0.9300 . ?
C22 C21 1.384(7) . ?
C22 C23 1.396(7) . ?
C16 H16 0.9300 . ?
C16 C15 1.382(7) . ?
C16 C17 1.395(7) . ?
C15 C20 1.386(7) . ?
C26 H26 0.9300 . ?
C26 C21 1.398(7) . ?
C24 H24 0.9300 . ?
C24 C23 1.377(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(7) . ?
C19 C18 1.378(8) . ?
C20 H20 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.379(8) . ?
C23 H23 0.9300 . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cd1 Cl1 180.0 2_666 . ?
O1 Cd1 Cl1 95.33(8) 2_666 2_666 ?
O1 Cd1 Cl1 84.67(8) 2_666 . ?
O1 Cd1 Cl1 95.33(8) . . ?
O1 Cd1 Cl1 84.67(8) . 2_666 ?
O1 Cd1 O1 180.0 2_666 . ?
O1 Cd1 N2 108.81(11) 2_666 . ?
O1 Cd1 N2 108.81(11) . 2_666 ?
O1 Cd1 N2 71.19(11) 2_666 2_666 ?
O1 Cd1 N2 71.19(11) . . ?
N2 Cd1 Cl1 91.19(8) 2_666 . ?
N2 Cd1 Cl1 88.81(8) . . ?
N2 Cd1 Cl1 91.19(8) . 2_666 ?
N2 Cd1 Cl1 88.81(8) 2_666 2_666 ?
N2 Cd1 N2 180.0 . 2_666 ?
C7 O1 Cd1 114.5(2) . . ?
N2 N1 H1 120.0 . . ?
C7 N1 H1 120.0 . . ?
C7 N1 N2 119.9(3) . . ?
N1 N2 Cd1 105.6(2) . . ?
C8 N2 Cd1 141.2(3) . . ?
C8 N2 N1 112.9(3) . . ?
C4 O2 H2 109.5 . . ?
O1 C7 N1 121.7(4) . . ?
O1 C7 C1 120.9(4) . . ?
N1 C7 C1 117.3(3) . . ?
C12 N3 C15 120.0(4) . . ?
C12 N3 C21 120.9(4) . . ?
C21 N3 C15 119.0(4) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.3(4) . . ?
C6 C1 C7 118.3(3) . . ?
C6 C1 C2 118.4(4) . . ?
C2 C1 C7 123.3(4) . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.1(4) . . ?
C4 C5 H5 120.0 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.6(4) . . ?
C5 C6 H6 119.7 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(4) . . ?
C4 C3 H3 119.9 . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2A 119.6 . . ?
C10 C9 C8 126.2(4) . . ?
C14 C9 C8 116.4(4) . . ?
C14 C9 C10 117.3(4) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C14 C13 C12 120.5(4) . . ?
O2 C4 C5 118.0(4) . . ?
O2 C4 C3 122.2(4) . . ?
C5 C4 C3 119.9(4) . . ?
N2 C8 C9 126.8(4) . . ?
N2 C8 H8 116.6 . . ?
C9 C8 H8 116.6 . . ?
N3 C12 C11 120.8(4) . . ?
N3 C12 C13 121.3(4) . . ?
C11 C12 C13 117.9(4) . . ?
C11 C10 C9 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C9 C14 H14 119.1 . . ?
C13 C14 C9 121.8(4) . . ?
C13 C14 H14 119.1 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.3(5) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.9(5) . . ?
C23 C22 H22 120.1 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(5) . . ?
C17 C16 H16 120.1 . . ?
C16 C15 N3 119.7(4) . . ?
C16 C15 C20 119.7(4) . . ?
C20 C15 N3 120.6(4) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C21 120.0(5) . . ?
C21 C26 H26 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 119.9(4) . . ?
C23 C24 H24 120.0 . . ?
C22 C21 N3 120.5(4) . . ?
C22 C21 C26 119.5(4) . . ?
C26 C21 N3 119.9(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.5(5) . . ?
C15 C20 C19 119.9(5) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(5) . . ?
C18 C17 H17 119.8 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(5) . . ?
C24 C23 H23 119.8 . . ?
C19 C18 C17 119.5(5) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C7 N1 -20.8(5) . . . . ?
Cd1 O1 C7 C1 158.8(3) . . . . ?
Cd1 N2 C8 C9 -10.6(7) . . . . ?
O1 C7 C1 C6 -4.9(6) . . . . ?
O1 C7 C1 C2 175.0(4) . . . . ?
N1 N2 C8 C9 176.4(4) . . . . ?
N1 C7 C1 C6 174.7(4) . . . . ?
N1 C7 C1 C2 -5.4(6) . . . . ?
N2 N1 C7 O1 -0.8(6) . . . . ?
N2 N1 C7 C1 179.6(3) . . . . ?
C7 N1 N2 Cd1 19.5(4) . . . . ?
C7 N1 N2 C8 -165.0(4) . . . . ?
C7 C1 C6 C5 179.9(4) . . . . ?
C7 C1 C2 C3 -179.6(4) . . . . ?
N3 C15 C20 C19 -179.5(4) . . . . ?
C6 C1 C2 C3 0.3(6) . . . . ?
C6 C5 C4 O2 -178.1(4) . . . . ?
C6 C5 C4 C3 1.8(6) . . . . ?
C2 C1 C6 C5 0.0(6) . . . . ?
C2 C3 C4 O2 178.4(4) . . . . ?
C2 C3 C4 C5 -1.5(6) . . . . ?
C4 C5 C6 C1 -1.1(6) . . . . ?
C4 C3 C2 C1 0.5(6) . . . . ?
C8 C9 C10 C11 -173.9(4) . . . . ?
C8 C9 C14 C13 174.4(4) . . . . ?
C12 N3 C15 C16 56.6(6) . . . . ?
C12 N3 C15 C20 -124.1(5) . . . . ?
C12 N3 C21 C22 -136.9(5) . . . . ?
C12 N3 C21 C26 43.6(7) . . . . ?
C12 C11 C10 C9 -0.1(7) . . . . ?
C12 C13 C14 C9 -0.1(7) . . . . ?
C10 C11 C12 N3 176.2(4) . . . . ?
C10 C11 C12 C13 -2.4(7) . . . . ?
C10 C9 C8 N2 -3.4(7) . . . . ?
C10 C9 C14 C13 -2.3(7) . . . . ?
C14 C9 C8 N2 -179.8(4) . . . . ?
C14 C9 C10 C11 2.4(6) . . . . ?
C14 C13 C12 N3 -176.1(4) . . . . ?
C14 C13 C12 C11 2.5(7) . . . . ?
C25 C26 C21 N3 -178.9(4) . . . . ?
C25 C26 C21 C22 1.6(7) . . . . ?
C25 C24 C23 C22 1.2(8) . . . . ?
C16 C15 C20 C19 -0.2(7) . . . . ?
C16 C17 C18 C19 -0.2(8) . . . . ?
C15 N3 C12 C11 35.3(7) . . . . ?
C15 N3 C12 C13 -146.1(5) . . . . ?
C15 N3 C21 C22 38.6(7) . . . . ?
C15 N3 C21 C26 -140.9(5) . . . . ?
C15 C16 C17 C18 -0.3(8) . . . . ?
C26 C25 C24 C23 -0.3(8) . . . . ?
C24 C25 C26 C21 -1.1(8) . . . . ?
C21 N3 C12 C11 -149.2(5) . . . . ?
C21 N3 C12 C13 29.3(7) . . . . ?
C21 N3 C15 C16 -118.9(5) . . . . ?
C21 N3 C15 C20 60.4(6) . . . . ?
C21 C22 C23 C24 -0.7(8) . . . . ?
C20 C19 C18 C17 0.4(8) . . . . ?
C17 C16 C15 N3 179.7(4) . . . . ?
C17 C16 C15 C20 0.4(7) . . . . ?
C23 C22 C21 N3 179.8(4) . . . . ?
C23 C22 C21 C26 -0.7(7) . . . . ?
C18 C19 C20 C15 -0.3(7) . . . . ?

_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 2.303
_oxdiff_exptl_absorpt_empirical_full_min 0.515
