# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_cxb-9-20-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2172221'
loop_
_audit_author_name
_audit_author_address
'xb cai'
; FuZhou university
China
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;
_audit_creation_date             2022-05-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        4CZCNPyPzAgP(Ph)2CH3
_chemical_formula_moiety         'C76 H51 Ag N8 P, C H2 Cl2, B F4'
_chemical_formula_sum            'C77 H53 Ag B Cl2 F4 N8 P'
_chemical_formula_weight         1386.82
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P AG '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   13.7000(8)
_cell_length_b                   24.3133(11)
_cell_length_c                   19.1731(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.799(5)
_cell_angle_gamma                90
_cell_volume                     6372.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8436
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      29.3310
_cell_measurement_theta_min      2.6700
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.908
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2832
_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  0.0638
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17085
_diffrn_reflns_point_group_measured_fraction_full 0.783
_diffrn_reflns_point_group_measured_fraction_max 0.619
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.700
_diffrn_reflns_theta_min         2.065
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00  11.00   1.00    9.95    --  -11.16 -38.00 -90.00   96
  2  ω    -70.00  24.00   1.00    9.95    --  -11.16 -19.00 -30.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0038864000
_diffrn_orient_matrix_UB_12      0.0275419000
_diffrn_orient_matrix_UB_13      -0.0117585000
_diffrn_orient_matrix_UB_21      0.0517565000
_diffrn_orient_matrix_UB_22      -0.0021349000
_diffrn_orient_matrix_UB_23      0.0030131000
_diffrn_orient_matrix_UB_31      -0.0005124000
_diffrn_orient_matrix_UB_32      -0.0094024000
_diffrn_orient_matrix_UB_33      -0.0350098000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.464
_reflns_Friedel_fraction_full    0.567
_reflns_Friedel_fraction_max     0.393
_reflns_number_gt                9866
_reflns_number_total             11202
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         11202
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.062
_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)+(0.0736P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1500
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.54(3)
 0.46(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C02M(H02C,H02L)
3.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00O(H00O), C00P(H00P), C00T(H00T), C00U(H00U), C00Y(H00Y),
 C00Z(H00Z), C011(H011), C013(H013), C014(H014), C015(H015), C016(H016),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01E(H01E),
 C01F(H01F), C01K(H01K), C01M(H01M), C01N(H01N), C01O(H01O), C01Q(H01Q),
 C01R(H01R), C01V(H01V), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C021(H021),
 C022(H022), C023(H023), C024(H024), C025(H025), C026(H026), C027(H027),
 C028(H028), C029(H029), C02A(H02A), C02B(H02B), C02D(H02D), C02E(H02E),
 C02F(H02F), C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K)
3.c Idealised Me refined as rotating group:
 C01G(H01D,H01G,H01H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag01 Ag 0.47930(3) 0.66233(2) 0.49181(3) 0.02404(13) Uani 1 1 d . . . . .
P02 P 0.57628(13) 0.58279(6) 0.50825(9) 0.0220(4) Uani 1 1 d . . . . .
Cl03 Cl -0.0512(2) 0.50188(10) 0.75218(13) 0.0565(6) Uani 1 1 d . . . . .
Cl04 Cl -0.1197(2) 0.47064(11) 0.61136(16) 0.0667(8) Uani 1 1 d . . . . .
F005 F 0.1805(4) 0.5086(2) 0.4486(2) 0.0488(13) Uani 1 1 d . . . . .
N006 N 0.5116(4) 0.7983(2) 0.5380(2) 0.0144(10) Uani 1 1 d . . . . .
N007 N 0.4569(4) 0.7536(2) 0.5199(2) 0.0182(11) Uani 1 1 d . . . . .
F008 F 0.2598(4) 0.5046(2) 0.5558(3) 0.0539(15) Uani 1 1 d . . . . .
F009 F 0.2192(4) 0.42637(18) 0.4969(2) 0.0504(14) Uani 1 1 d . . . . .
N00A N 0.8594(4) 0.7926(2) 0.6124(2) 0.0170(11) Uani 1 1 d . . . . .
N00B N 0.7569(4) 0.7913(2) 0.3661(2) 0.0183(11) Uani 1 1 d . . . . .
N00C N 0.3150(4) 0.6759(2) 0.5013(3) 0.0201(11) Uani 1 1 d . . . . .
F00D F 0.1021(5) 0.4776(3) 0.5415(3) 0.0705(18) Uani 1 1 d . . . . .
N00E N 0.9843(4) 0.7940(2) 0.4567(3) 0.0242(12) Uani 1 1 d . . . . .
N00F N 0.6602(4) 0.8040(2) 0.6468(2) 0.0150(10) Uani 1 1 d . . . . .
N00G N 0.5560(4) 0.7981(2) 0.3985(3) 0.0198(11) Uani 1 1 d . . . . .
C00H C 0.6846(5) 0.8000(2) 0.5764(3) 0.0144(11) Uani 1 1 d . . . . .
C00I C 0.6115(4) 0.7992(2) 0.5219(3) 0.0147(12) Uani 1 1 d . . . . .
C00J C 0.5524(5) 0.6774(3) 0.7192(4) 0.0228(14) Uani 1 1 d . . . . .
H00J H 0.530388 0.641250 0.707721 0.027 Uiso 1 1 calc R U . . .
C00K C 0.6329(5) 0.7972(2) 0.4517(3) 0.0146(12) Uani 1 1 d . . . . .
C00L C 0.8046(5) 0.7961(2) 0.4894(3) 0.0150(12) Uani 1 1 d . . . . .
C00M C 0.8877(5) 0.7410(3) 0.6401(3) 0.0174(12) Uani 1 1 d . . . . .
C00N C 0.6101(5) 0.7840(2) 0.7544(3) 0.0159(12) Uani 1 1 d . . . . .
C00O C 0.1906(5) 0.7391(3) 0.5330(3) 0.0253(14) Uani 1 1 d . . . . .
H00O H 0.171930 0.775283 0.545348 0.030 Uiso 1 1 calc R U . . .
C00P C 0.7187(5) 0.9007(2) 0.6709(3) 0.0200(13) Uani 1 1 d . . . . .
H00P H 0.739896 0.907337 0.625496 0.024 Uiso 1 1 calc R U . . .
C00Q C 0.7816(4) 0.7977(2) 0.5596(3) 0.0151(12) Uani 1 1 d . . . . .
C00R C 0.6180(4) 0.7632(2) 0.6865(3) 0.0146(11) Uani 1 1 d . . . . .
C00S C 1.0186(5) 0.7990(3) 0.6571(3) 0.0205(13) Uani 1 1 d . . . . .
C00T C 0.8335(5) 0.6930(3) 0.6401(3) 0.0239(14) Uani 1 1 d . . . . .
H00T H 0.768705 0.691562 0.619164 0.029 Uiso 1 1 calc R U . . .
C00U C 1.0259(5) 0.6974(3) 0.7015(3) 0.0245(14) Uani 1 1 d . . . . .
H00U H 1.090886 0.698516 0.722127 0.029 Uiso 1 1 calc R U . . .
C00V C 0.8021(5) 0.7455(3) 0.3377(3) 0.0187(12) Uani 1 1 d . . . . .
C00W C 0.9049(5) 0.7945(2) 0.4712(3) 0.0180(13) Uani 1 1 d . . . . .
C00X C 0.9830(5) 0.7440(3) 0.6691(3) 0.0195(13) Uani 1 1 d . . . . .
C00Y C 0.6533(5) 0.8811(3) 0.8056(3) 0.0208(13) Uani 1 1 d . . . . .
H00Y H 0.630419 0.874863 0.850635 0.025 Uiso 1 1 calc R U . . .
C00Z C 0.3611(5) 0.8226(3) 0.5553(3) 0.0197(13) Uani 1 1 d . . . . .
H00Z H 0.304667 0.842472 0.566772 0.024 Uiso 1 1 calc R U . . .
C010 C 0.3648(5) 0.7680(2) 0.5309(3) 0.0175(12) Uani 1 1 d . . . . .
C011 C 0.5658(6) 0.5195(3) 0.7341(4) 0.0309(16) Uani 1 1 d . . . . .
H011 H 0.562682 0.506080 0.780396 0.037 Uiso 1 1 calc R U . . .
C012 C 0.2863(5) 0.7273(3) 0.5207(3) 0.0185(13) Uani 1 1 d . . . . .
C013 C 0.6944(5) 0.9307(3) 0.7897(3) 0.0248(14) Uani 1 1 d . . . . .
H013 H 0.701449 0.958671 0.824316 0.030 Uiso 1 1 calc R U . . .
C014 C 0.5853(5) 0.4748(3) 0.4568(3) 0.0250(14) Uani 1 1 d . . . . .
H014 H 0.648484 0.473146 0.480255 0.030 Uiso 1 1 calc R U . . .
C015 C 0.5757(5) 0.7496(3) 0.8057(3) 0.0211(13) Uani 1 1 d . . . . .
H015 H 0.571489 0.762475 0.852153 0.025 Uiso 1 1 calc R U . . .
C016 C 0.5602(6) 0.6987(3) 0.3635(3) 0.0293(16) Uani 1 1 d . . . . .
H016 H 0.625927 0.692549 0.380756 0.035 Uiso 1 1 calc R U . . .
C017 C 0.5316(5) 0.5238(3) 0.4566(3) 0.0211(13) Uani 1 1 d . . . . .
C018 C 0.8264(6) 0.6952(3) 0.3686(4) 0.0281(15) Uani 1 1 d . . . . .
H018 H 0.816554 0.688481 0.416410 0.034 Uiso 1 1 calc R U . . .
C019 C 0.7264(5) 0.9403(3) 0.7223(3) 0.0218(13) Uani 1 1 d . . . . .
H019 H 0.753871 0.975046 0.712057 0.026 Uiso 1 1 calc R U . . .
C01A C 0.4559(5) 0.8409(2) 0.5591(3) 0.0174(13) Uani 1 1 d . . . . .
H01A H 0.478359 0.876351 0.573527 0.021 Uiso 1 1 calc R U . . .
C01B C 0.4405(6) 0.5264(3) 0.4223(4) 0.0287(16) Uani 1 1 d . . . . .
H01B H 0.404478 0.559814 0.422125 0.034 Uiso 1 1 calc R U . . .
C01C C 1.1059(5) 0.8254(3) 0.6736(3) 0.0251(14) Uani 1 1 d . . . . .
H01C H 1.157442 0.806938 0.699589 0.030 Uiso 1 1 calc R U . . .
C01D C 0.6457(5) 0.8402(2) 0.7550(3) 0.0151(12) Uani 1 1 d . . . . .
C01E C 1.0419(5) 0.9063(3) 0.6146(4) 0.0267(15) Uani 1 1 d . . . . .
H01E H 1.051831 0.943022 0.599800 0.032 Uiso 1 1 calc R U . . .
C01F C 0.5479(5) 0.6967(3) 0.7877(3) 0.0230(14) Uani 1 1 d . . . . .
H01F H 0.525326 0.672877 0.822516 0.028 Uiso 1 1 calc R U . . .
C01G C 0.7050(5) 0.5882(3) 0.4898(4) 0.0298(16) Uani 1 1 d . . . . .
H01D H 0.709982 0.597845 0.440528 0.045 Uiso 1 1 calc R U . . .
H01G H 0.737558 0.552826 0.499463 0.045 Uiso 1 1 calc R U . . .
H01H H 0.736633 0.616719 0.519461 0.045 Uiso 1 1 calc R U . . .
C01H C 0.7303(5) 0.7955(2) 0.4355(3) 0.0155(12) Uani 1 1 d . . . . .
C01I C 0.5157(5) 0.7492(3) 0.3691(3) 0.0256(15) Uani 1 1 d . . . . .
C01J C 0.6783(5) 0.8503(3) 0.6887(3) 0.0158(12) Uani 1 1 d . . . . .
C01K C 1.1179(5) 0.8791(3) 0.6519(4) 0.0302(16) Uani 1 1 d . . . . .
H01K H 1.178188 0.897480 0.662613 0.036 Uiso 1 1 calc R U . . .
C01L C 0.7846(5) 0.8117(3) 0.2536(3) 0.0212(13) Uani 1 1 d . . . . .
C01M C 0.7403(6) 0.8970(3) 0.1979(3) 0.0326(17) Uani 1 1 d . . . . .
H01M H 0.737158 0.920022 0.157768 0.039 Uiso 1 1 calc R U . . .
C01N C 0.4803(6) 0.5307(3) 0.6936(4) 0.0295(16) Uani 1 1 d . . . . .
H01N H 0.418503 0.525275 0.712211 0.035 Uiso 1 1 calc R U . . .
C01O C 0.4538(6) 0.4316(3) 0.3884(4) 0.0304(16) Uani 1 1 d . . . . .
H01O H 0.426890 0.400051 0.365222 0.036 Uiso 1 1 calc R U . . .
C01P C 0.5758(5) 0.5579(2) 0.5978(3) 0.0212(13) Uani 1 1 d . . . . .
C01Q C 0.5886(5) 0.7103(3) 0.6680(3) 0.0207(14) Uani 1 1 d . . . . .
H01Q H 0.593087 0.697053 0.621701 0.025 Uiso 1 1 calc R U . . .
C01R C 0.2466(6) 0.6369(3) 0.4955(3) 0.0268(15) Uani 1 1 d . . . . .
H01R H 0.265692 0.601186 0.481817 0.032 Uiso 1 1 calc R U . . .
C01S C 0.7464(5) 0.8320(3) 0.3149(3) 0.0188(13) Uani 1 1 d . . . . .
C01T C 0.4186(5) 0.7602(3) 0.3443(3) 0.0306(17) Uani 1 1 d . . . . .
C01U C 0.4816(5) 0.8389(3) 0.3944(3) 0.0232(15) Uani 1 1 d . . . . .
C01V C 0.1500(6) 0.6453(3) 0.5080(4) 0.0300(16) Uani 1 1 d . . . . .
H01V H 0.104155 0.615957 0.503588 0.036 Uiso 1 1 calc R U . . .
C01W C 0.8184(5) 0.7568(3) 0.2672(3) 0.0212(13) Uani 1 1 d . . . . .
C01X C 0.4857(5) 0.5499(3) 0.6262(4) 0.0267(15) Uani 1 1 d . . . . .
H01X H 0.427116 0.557805 0.598721 0.032 Uiso 1 1 calc R U . . .
C01Y C 0.8589(5) 0.7163(3) 0.2268(4) 0.0294(16) Uani 1 1 d . . . . .
H01Y H 0.871128 0.723226 0.179404 0.035 Uiso 1 1 calc R U . . .
C01Z C 0.7818(6) 0.8461(3) 0.1947(3) 0.0278(16) Uani 1 1 d . . . . .
H01Z H 0.808624 0.834094 0.152837 0.033 Uiso 1 1 calc R U . . .
C020 C 0.9422(5) 0.8277(3) 0.6203(3) 0.0179(13) Uani 1 1 d . . . . .
C021 C 0.5038(7) 0.6570(3) 0.3310(4) 0.0353(19) Uani 1 1 d . . . . .
H021 H 0.530998 0.621364 0.326312 0.042 Uiso 1 1 calc R U . . .
C022 C 0.7053(5) 0.8836(3) 0.3191(3) 0.0228(14) Uani 1 1 d . . . . .
H022 H 0.680245 0.896403 0.361200 0.027 Uiso 1 1 calc R U . . .
C023 C 0.1214(5) 0.6966(3) 0.5270(4) 0.0284(15) Uani 1 1 d . . . . .
H023 H 0.055206 0.703526 0.536102 0.034 Uiso 1 1 calc R U . . .
C024 C 0.9522(5) 0.8816(3) 0.5982(3) 0.0223(14) Uani 1 1 d . . . . .
H024 H 0.900336 0.900552 0.573241 0.027 Uiso 1 1 calc R U . . .
C025 C 0.4003(6) 0.4801(3) 0.3875(4) 0.0349(18) Uani 1 1 d . . . . .
H025 H 0.337391 0.481846 0.363652 0.042 Uiso 1 1 calc R U . . .
C026 C 0.7020(5) 0.9159(3) 0.2599(3) 0.0267(15) Uani 1 1 d . . . . .
H026 H 0.673470 0.951506 0.261004 0.032 Uiso 1 1 calc R U . . .
C027 C 0.5459(6) 0.4286(3) 0.4227(4) 0.0290(16) Uani 1 1 d . . . . .
H027 H 0.581912 0.395237 0.422865 0.035 Uiso 1 1 calc R U . . .
C028 C 0.8656(6) 0.6552(3) 0.3268(4) 0.0331(17) Uani 1 1 d . . . . .
H028 H 0.882058 0.620150 0.346118 0.040 Uiso 1 1 calc R U . . .
C029 C 0.4863(6) 0.8929(3) 0.4160(4) 0.0306(16) Uani 1 1 d . . . . .
H029 H 0.544658 0.907678 0.438033 0.037 Uiso 1 1 calc R U . . .
C02A C 0.3649(7) 0.7179(4) 0.3123(4) 0.042(2) Uani 1 1 d . . . . .
H02A H 0.299040 0.724033 0.295354 0.050 Uiso 1 1 calc R U . . .
C02B C 0.6611(6) 0.5466(3) 0.6385(4) 0.0274(15) Uani 1 1 d . . . . .
H02B H 0.723050 0.551681 0.619891 0.033 Uiso 1 1 calc R U . . .
C02C C 0.3975(6) 0.8166(3) 0.3609(4) 0.0303(16) Uani 1 1 d . . . . .
C02D C 0.4020(6) 0.9255(3) 0.4045(4) 0.0375(19) Uani 1 1 d . . . . .
H02D H 0.402689 0.962809 0.419348 0.045 Uiso 1 1 calc R U . . .
C02E C 0.8810(6) 0.6659(3) 0.2567(4) 0.0322(18) Uani 1 1 d . . . . .
H02E H 0.907285 0.637773 0.229096 0.039 Uiso 1 1 calc R U . . .
C02F C 0.9711(6) 0.6499(3) 0.7024(4) 0.0311(17) Uani 1 1 d . . . . .
H02F H 0.998967 0.618245 0.724933 0.037 Uiso 1 1 calc R U . . .
C02G C 0.4063(7) 0.6673(3) 0.3051(4) 0.040(2) Uani 1 1 d . . . . .
H02G H 0.369263 0.638652 0.282329 0.048 Uiso 1 1 calc R U . . .
C02H C 0.6555(6) 0.5278(3) 0.7067(4) 0.0334(17) Uani 1 1 d . . . . .
H02H H 0.713950 0.520600 0.734725 0.040 Uiso 1 1 calc R U . . .
C02I C 0.3139(6) 0.8506(4) 0.3494(4) 0.041(2) Uani 1 1 d . . . . .
H02I H 0.255698 0.836400 0.326491 0.049 Uiso 1 1 calc R U . . .
C02J C 0.8774(6) 0.6467(3) 0.6720(4) 0.0312(17) Uani 1 1 d . . . . .
H02J H 0.842511 0.612961 0.672598 0.037 Uiso 1 1 calc R U . . .
C02K C 0.3179(7) 0.9034(4) 0.3715(4) 0.045(2) Uani 1 1 d . . . . .
H02K H 0.261561 0.925906 0.364162 0.054 Uiso 1 1 calc R U . . .
B02L B 0.1888(7) 0.4797(4) 0.5104(4) 0.0328(19) Uani 1 1 d . . . . .
C02M C -0.0182(8) 0.4866(5) 0.6679(6) 0.070(3) Uani 1 1 d . . . . .
H02C H 0.027613 0.455074 0.670065 0.085 Uiso 1 1 calc R U . . .
H02L H 0.016376 0.518613 0.649183 0.085 Uiso 1 1 calc R U . . .


_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
Ag01 P02 2.3557(17) . ?
Ag01 N007 2.310(5) . ?
Ag01 N00C 2.295(6) . ?
P02 C017 1.826(6) . ?
P02 C01G 1.827(8) . ?
P02 C01P 1.820(7) . ?
Cl03 C02M 1.746(11) . ?
Cl04 C02M 1.750(10) . ?
F005 B02L 1.375(9) . ?
N006 N007 1.351(7) . ?
N006 C00I 1.423(8) . ?
N006 C01A 1.363(8) . ?
N007 C010 1.339(8) . ?
F008 B02L 1.399(10) . ?
F009 B02L 1.392(10) . ?
N00A C00M 1.408(8) . ?
N00A C00Q 1.426(7) . ?
N00A C020 1.419(8) . ?
N00B C00V 1.402(8) . ?
N00B C01H 1.406(7) . ?
N00B C01S 1.395(8) . ?
N00C C012 1.368(8) . ?
N00C C01R 1.332(9) . ?
F00D B02L 1.365(11) . ?
N00E C00W 1.141(9) . ?
N00F C00H 1.416(7) . ?
N00F C00R 1.397(8) . ?
N00F C01J 1.397(8) . ?
N00G C00K 1.418(7) . ?
N00G C01I 1.412(8) . ?
N00G C01U 1.421(9) . ?
C00H C00I 1.399(8) . ?
C00H C00Q 1.389(9) . ?
C00I C00K 1.398(8) . ?
C00J H00J 0.9500 . ?
C00J C01F 1.401(10) . ?
C00J C01Q 1.383(9) . ?
C00K C01H 1.390(9) . ?
C00L C00Q 1.403(8) . ?
C00L C00W 1.439(10) . ?
C00L C01H 1.402(8) . ?
C00M C00T 1.383(10) . ?
C00M C00X 1.387(9) . ?
C00N C00R 1.409(8) . ?
C00N C015 1.395(9) . ?
C00N C01D 1.450(8) . ?
C00O H00O 0.9500 . ?
C00O C012 1.378(10) . ?
C00O C023 1.401(10) . ?
C00P H00P 0.9500 . ?
C00P C019 1.377(9) . ?
C00P C01J 1.395(9) . ?
C00R C01Q 1.388(9) . ?
C00S C00X 1.446(9) . ?
C00S C01C 1.375(10) . ?
C00S C020 1.408(9) . ?
C00T H00T 0.9500 . ?
C00T C02J 1.398(9) . ?
C00U H00U 0.9500 . ?
C00U C00X 1.403(9) . ?
C00U C02F 1.378(10) . ?
C00V C018 1.388(9) . ?
C00V C01W 1.412(9) . ?
C00Y H00Y 0.9500 . ?
C00Y C013 1.374(9) . ?
C00Y C01D 1.389(8) . ?
C00Z H00Z 0.9500 . ?
C00Z C010 1.409(9) . ?
C00Z C01A 1.371(10) . ?
C010 C012 1.465(9) . ?
C011 H011 0.9500 . ?
C011 C01N 1.388(11) . ?
C011 C02H 1.383(12) . ?
C013 H013 0.9500 . ?
C013 C019 1.412(9) . ?
C014 H014 0.9500 . ?
C014 C017 1.399(9) . ?
C014 C027 1.391(9) . ?
C015 H015 0.9500 . ?
C015 C01F 1.379(9) . ?
C016 H016 0.9500 . ?
C016 C01I 1.380(11) . ?
C016 C021 1.396(10) . ?
C017 C01B 1.373(10) . ?
C018 H018 0.9500 . ?
C018 C028 1.391(10) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01B C025 1.403(10) . ?
C01C H01C 0.9500 . ?
C01C C01K 1.383(10) . ?
C01D C01J 1.397(8) . ?
C01E H01E 0.9500 . ?
C01E C01K 1.391(10) . ?
C01E C024 1.384(10) . ?
C01F H01F 0.9500 . ?
C01G H01D 0.9800 . ?
C01G H01G 0.9800 . ?
C01G H01H 0.9800 . ?
C01I C01T 1.408(10) . ?
C01K H01K 0.9500 . ?
C01L C01S 1.407(9) . ?
C01L C01W 1.431(9) . ?
C01L C01Z 1.405(9) . ?
C01M H01M 0.9500 . ?
C01M C01Z 1.365(11) . ?
C01M C026 1.408(11) . ?
C01N H01N 0.9500 . ?
C01N C01X 1.380(10) . ?
C01O H01O 0.9500 . ?
C01O C025 1.386(10) . ?
C01O C027 1.385(10) . ?
C01P C01X 1.395(10) . ?
C01P C02B 1.390(9) . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01R C01V 1.376(11) . ?
C01S C022 1.380(9) . ?
C01T C02A 1.384(11) . ?
C01T C02C 1.443(12) . ?
C01U C029 1.378(10) . ?
C01U C02C 1.391(10) . ?
C01V H01V 0.9500 . ?
C01V C023 1.365(11) . ?
C01W C01Y 1.391(9) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Y C02E 1.378(11) . ?
C01Z H01Z 0.9500 . ?
C020 C024 1.387(9) . ?
C021 H021 0.9500 . ?
C021 C02G 1.416(13) . ?
C022 H022 0.9500 . ?
C022 C026 1.378(9) . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C028 H028 0.9500 . ?
C028 C02E 1.399(12) . ?
C029 H029 0.9500 . ?
C029 C02D 1.406(11) . ?
C02A H02A 0.9500 . ?
C02A C02G 1.365(13) . ?
C02B H02B 0.9500 . ?
C02B C02H 1.392(10) . ?
C02C C02I 1.417(11) . ?
C02D H02D 0.9500 . ?
C02D C02K 1.386(13) . ?
C02E H02E 0.9500 . ?
C02F H02F 0.9500 . ?
C02F C02J 1.377(11) . ?
C02G H02G 0.9500 . ?
C02H H02H 0.9500 . ?
C02I H02I 0.9500 . ?
C02I C02K 1.351(13) . ?
C02J H02J 0.9500 . ?
C02K H02K 0.9500 . ?
C02M H02C 0.9900 . ?
C02M H02L 0.9900 . ?

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
N007 Ag01 P02 147.16(13) . . ?
N00C Ag01 P02 130.94(15) . . ?
N00C Ag01 N007 72.35(19) . . ?
C017 P02 Ag01 114.0(2) . . ?
C017 P02 C01G 104.1(3) . . ?
C01G P02 Ag01 117.3(2) . . ?
C01P P02 Ag01 111.2(2) . . ?
C01P P02 C017 103.2(3) . . ?
C01P P02 C01G 105.7(3) . . ?
N007 N006 C00I 118.8(5) . . ?
N007 N006 C01A 112.1(5) . . ?
C01A N006 C00I 128.1(5) . . ?
N006 N007 Ag01 138.8(4) . . ?
C010 N007 Ag01 115.3(4) . . ?
C010 N007 N006 105.2(5) . . ?
C00M N00A C00Q 121.3(5) . . ?
C00M N00A C020 107.2(5) . . ?
C020 N00A C00Q 125.3(5) . . ?
C00V N00B C01H 125.0(5) . . ?
C01S N00B C00V 108.5(5) . . ?
C01S N00B C01H 126.4(5) . . ?
C012 N00C Ag01 117.0(4) . . ?
C01R N00C Ag01 125.4(5) . . ?
C01R N00C C012 117.4(6) . . ?
C00R N00F C00H 127.1(5) . . ?
C00R N00F C01J 108.9(5) . . ?
C01J N00F C00H 123.9(5) . . ?
C00K N00G C01U 123.2(5) . . ?
C01I N00G C00K 121.8(5) . . ?
C01I N00G C01U 107.7(6) . . ?
C00I C00H N00F 120.7(6) . . ?
C00Q C00H N00F 120.9(5) . . ?
C00Q C00H C00I 118.3(5) . . ?
C00H C00I N006 119.3(5) . . ?
C00K C00I N006 118.3(5) . . ?
C00K C00I C00H 122.3(6) . . ?
C01F C00J H00J 119.6 . . ?
C01Q C00J H00J 119.6 . . ?
C01Q C00J C01F 120.8(6) . . ?
C00I C00K N00G 119.9(6) . . ?
C01H C00K N00G 121.2(5) . . ?
C01H C00K C00I 118.8(5) . . ?
C00Q C00L C00W 120.8(5) . . ?
C01H C00L C00Q 120.6(6) . . ?
C01H C00L C00W 118.6(5) . . ?
C00T C00M N00A 128.2(6) . . ?
C00T C00M C00X 122.5(6) . . ?
C00X C00M N00A 109.4(5) . . ?
C00R C00N C01D 107.4(5) . . ?
C015 C00N C00R 119.1(6) . . ?
C015 C00N C01D 133.5(6) . . ?
C012 C00O H00O 120.7 . . ?
C012 C00O C023 118.6(7) . . ?
C023 C00O H00O 120.7 . . ?
C019 C00P H00P 121.5 . . ?
C019 C00P C01J 116.9(6) . . ?
C01J C00P H00P 121.5 . . ?
C00H C00Q N00A 121.3(5) . . ?
C00H C00Q C00L 120.2(5) . . ?
C00L C00Q N00A 118.3(5) . . ?
N00F C00R C00N 108.0(5) . . ?
C01Q C00R N00F 130.0(5) . . ?
C01Q C00R C00N 122.0(6) . . ?
C01C C00S C00X 133.8(6) . . ?
C01C C00S C020 119.4(6) . . ?
C020 C00S C00X 106.8(6) . . ?
C00M C00T H00T 121.2 . . ?
C00M C00T C02J 117.6(6) . . ?
C02J C00T H00T 121.2 . . ?
C00X C00U H00U 121.0 . . ?
C02F C00U H00U 121.0 . . ?
C02F C00U C00X 118.0(6) . . ?
N00B C00V C01W 108.6(5) . . ?
C018 C00V N00B 129.2(6) . . ?
C018 C00V C01W 122.2(6) . . ?
N00E C00W C00L 179.1(6) . . ?
C00M C00X C00S 107.7(5) . . ?
C00M C00X C00U 119.3(6) . . ?
C00U C00X C00S 132.9(6) . . ?
C013 C00Y H00Y 120.4 . . ?
C013 C00Y C01D 119.1(6) . . ?
C01D C00Y H00Y 120.4 . . ?
C010 C00Z H00Z 127.2 . . ?
C01A C00Z H00Z 127.2 . . ?
C01A C00Z C010 105.6(6) . . ?
N007 C010 C00Z 110.7(6) . . ?
N007 C010 C012 119.6(5) . . ?
C00Z C010 C012 129.7(6) . . ?
C01N C011 H011 120.1 . . ?
C02H C011 H011 120.1 . . ?
C02H C011 C01N 119.8(7) . . ?
N00C C012 C00O 122.0(6) . . ?
N00C C012 C010 115.6(6) . . ?
C00O C012 C010 122.3(6) . . ?
C00Y C013 H013 119.8 . . ?
C00Y C013 C019 120.3(6) . . ?
C019 C013 H013 119.8 . . ?
C017 C014 H014 120.1 . . ?
C027 C014 H014 120.1 . . ?
C027 C014 C017 119.9(6) . . ?
C00N C015 H015 120.5 . . ?
C01F C015 C00N 119.0(6) . . ?
C01F C015 H015 120.5 . . ?
C01I C016 H016 121.7 . . ?
C01I C016 C021 116.5(7) . . ?
C021 C016 H016 121.7 . . ?
C014 C017 P02 120.6(5) . . ?
C01B C017 P02 119.0(5) . . ?
C01B C017 C014 120.2(6) . . ?
C00V C018 H018 121.3 . . ?
C00V C018 C028 117.4(7) . . ?
C028 C018 H018 121.3 . . ?
C00P C019 C013 121.7(6) . . ?
C00P C019 H019 119.1 . . ?
C013 C019 H019 119.1 . . ?
N006 C01A C00Z 106.5(5) . . ?
N006 C01A H01A 126.8 . . ?
C00Z C01A H01A 126.8 . . ?
C017 C01B H01B 119.8 . . ?
C017 C01B C025 120.3(7) . . ?
C025 C01B H01B 119.8 . . ?
C00S C01C H01C 120.3 . . ?
C00S C01C C01K 119.4(6) . . ?
C01K C01C H01C 120.3 . . ?
C00Y C01D C00N 133.6(6) . . ?
C00Y C01D C01J 119.7(6) . . ?
C01J C01D C00N 106.7(5) . . ?
C01K C01E H01E 118.9 . . ?
C024 C01E H01E 118.9 . . ?
C024 C01E C01K 122.2(7) . . ?
C00J C01F H01F 119.4 . . ?
C015 C01F C00J 121.2(6) . . ?
C015 C01F H01F 119.4 . . ?
P02 C01G H01D 109.5 . . ?
P02 C01G H01G 109.5 . . ?
P02 C01G H01H 109.5 . . ?
H01D C01G H01G 109.5 . . ?
H01D C01G H01H 109.5 . . ?
H01G C01G H01H 109.5 . . ?
C00K C01H N00B 121.8(5) . . ?
C00K C01H C00L 119.7(5) . . ?
C00L C01H N00B 118.5(6) . . ?
C016 C01I N00G 128.1(6) . . ?
C016 C01I C01T 123.7(6) . . ?
C01T C01I N00G 108.2(6) . . ?
N00F C01J C01D 108.9(5) . . ?
C00P C01J N00F 128.8(5) . . ?
C00P C01J C01D 122.2(6) . . ?
C01C C01K C01E 120.2(7) . . ?
C01C C01K H01K 119.9 . . ?
C01E C01K H01K 119.9 . . ?
C01S C01L C01W 108.0(5) . . ?
C01Z C01L C01S 118.1(6) . . ?
C01Z C01L C01W 133.9(6) . . ?
C01Z C01M H01M 119.5 . . ?
C01Z C01M C026 120.9(6) . . ?
C026 C01M H01M 119.5 . . ?
C011 C01N H01N 120.2 . . ?
C01X C01N C011 119.6(7) . . ?
C01X C01N H01N 120.2 . . ?
C025 C01O H01O 119.5 . . ?
C027 C01O H01O 119.5 . . ?
C027 C01O C025 121.0(7) . . ?
C01X C01P P02 118.2(5) . . ?
C02B C01P P02 122.7(5) . . ?
C02B C01P C01X 119.1(6) . . ?
C00J C01Q C00R 117.9(6) . . ?
C00J C01Q H01Q 121.1 . . ?
C00R C01Q H01Q 121.1 . . ?
N00C C01R H01R 118.0 . . ?
N00C C01R C01V 124.0(7) . . ?
C01V C01R H01R 118.0 . . ?
N00B C01S C01L 108.2(6) . . ?
C022 C01S N00B 128.9(6) . . ?
C022 C01S C01L 122.9(6) . . ?
C01I C01T C02C 107.7(6) . . ?
C02A C01T C01I 118.2(8) . . ?
C02A C01T C02C 134.1(8) . . ?
C029 C01U N00G 129.0(7) . . ?
C029 C01U C02C 122.0(7) . . ?
C02C C01U N00G 108.9(6) . . ?
C01R C01V H01V 120.7 . . ?
C023 C01V C01R 118.5(7) . . ?
C023 C01V H01V 120.7 . . ?
C00V C01W C01L 106.6(5) . . ?
C01Y C01W C00V 119.3(6) . . ?
C01Y C01W C01L 134.1(6) . . ?
C01N C01X C01P 121.1(7) . . ?
C01N C01X H01X 119.5 . . ?
C01P C01X H01X 119.5 . . ?
C01W C01Y H01Y 120.6 . . ?
C02E C01Y C01W 118.9(7) . . ?
C02E C01Y H01Y 120.6 . . ?
C01L C01Z H01Z 120.2 . . ?
C01M C01Z C01L 119.5(7) . . ?
C01M C01Z H01Z 120.2 . . ?
C00S C020 N00A 108.6(5) . . ?
C024 C020 N00A 129.0(6) . . ?
C024 C020 C00S 122.4(6) . . ?
C016 C021 H021 119.7 . . ?
C016 C021 C02G 120.7(8) . . ?
C02G C021 H021 119.7 . . ?
C01S C022 H022 121.3 . . ?
C026 C022 C01S 117.5(6) . . ?
C026 C022 H022 121.3 . . ?
C00O C023 H023 120.3 . . ?
C01V C023 C00O 119.5(7) . . ?
C01V C023 H023 120.3 . . ?
C01E C024 C020 116.4(6) . . ?
C01E C024 H024 121.8 . . ?
C020 C024 H024 121.8 . . ?
C01B C025 H025 120.5 . . ?
C01O C025 C01B 119.1(7) . . ?
C01O C025 H025 120.5 . . ?
C01M C026 H026 119.5 . . ?
C022 C026 C01M 121.0(7) . . ?
C022 C026 H026 119.5 . . ?
C014 C027 H027 120.2 . . ?
C01O C027 C014 119.5(6) . . ?
C01O C027 H027 120.2 . . ?
C018 C028 H028 119.6 . . ?
C018 C028 C02E 120.8(7) . . ?
C02E C028 H028 119.6 . . ?
C01U C029 H029 121.0 . . ?
C01U C029 C02D 118.0(8) . . ?
C02D C029 H029 121.0 . . ?
C01T C02A H02A 119.9 . . ?
C02G C02A C01T 120.1(8) . . ?
C02G C02A H02A 119.9 . . ?
C01P C02B H02B 120.1 . . ?
C01P C02B C02H 119.8(7) . . ?
C02H C02B H02B 120.1 . . ?
C01U C02C C01T 107.5(6) . . ?
C01U C02C C02I 118.7(8) . . ?
C02I C02C C01T 133.8(7) . . ?
C029 C02D H02D 120.0 . . ?
C02K C02D C029 120.1(8) . . ?
C02K C02D H02D 120.0 . . ?
C01Y C02E C028 121.5(7) . . ?
C01Y C02E H02E 119.3 . . ?
C028 C02E H02E 119.3 . . ?
C00U C02F H02F 118.8 . . ?
C02J C02F C00U 122.4(6) . . ?
C02J C02F H02F 118.8 . . ?
C021 C02G H02G 119.6 . . ?
C02A C02G C021 120.8(7) . . ?
C02A C02G H02G 119.6 . . ?
C011 C02H C02B 120.6(7) . . ?
C011 C02H H02H 119.7 . . ?
C02B C02H H02H 119.7 . . ?
C02C C02I H02I 120.3 . . ?
C02K C02I C02C 119.3(8) . . ?
C02K C02I H02I 120.3 . . ?
C00T C02J H02J 119.9 . . ?
C02F C02J C00T 120.1(7) . . ?
C02F C02J H02J 119.9 . . ?
C02D C02K H02K 119.1 . . ?
C02I C02K C02D 121.8(8) . . ?
C02I C02K H02K 119.1 . . ?
F005 B02L F008 109.3(7) . . ?
F005 B02L F009 108.9(7) . . ?
F009 B02L F008 108.3(7) . . ?
F00D B02L F005 111.8(7) . . ?
F00D B02L F008 109.5(7) . . ?
F00D B02L F009 109.0(7) . . ?
Cl03 C02M Cl04 112.1(6) . . ?
Cl03 C02M H02C 109.2 . . ?
Cl03 C02M H02L 109.2 . . ?
Cl04 C02M H02C 109.2 . . ?
Cl04 C02M H02L 109.2 . . ?
H02C C02M H02L 107.9 . . ?

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
Ag01 P02 C017 C014 175.3(5) . . . . ?
Ag01 P02 C017 C01B -10.4(6) . . . . ?
Ag01 P02 C01P C01X 51.6(5) . . . . ?
Ag01 P02 C01P C02B -128.5(5) . . . . ?
Ag01 N007 C010 C00Z 173.3(4) . . . . ?
Ag01 N007 C010 C012 -3.5(6) . . . . ?
Ag01 N00C C012 C00O -175.1(4) . . . . ?
Ag01 N00C C012 C010 1.8(6) . . . . ?
Ag01 N00C C01R C01V 173.5(5) . . . . ?
P02 C017 C01B C025 -174.1(6) . . . . ?
P02 C01P C01X C01N 179.5(5) . . . . ?
P02 C01P C02B C02H 179.9(5) . . . . ?
N006 N007 C010 C00Z 0.7(6) . . . . ?
N006 N007 C010 C012 -176.1(5) . . . . ?
N006 C00I C00K N00G 4.4(8) . . . . ?
N006 C00I C00K C01H -177.0(5) . . . . ?
N007 N006 C00I C00H -115.0(6) . . . . ?
N007 N006 C00I C00K 62.5(7) . . . . ?
N007 N006 C01A C00Z 0.8(7) . . . . ?
N007 C010 C012 N00C 1.2(8) . . . . ?
N007 C010 C012 C00O 178.1(5) . . . . ?
N00A C00M C00T C02J -179.1(6) . . . . ?
N00A C00M C00X C00S -2.4(7) . . . . ?
N00A C00M C00X C00U 178.4(6) . . . . ?
N00A C020 C024 C01E 178.7(6) . . . . ?
N00B C00V C018 C028 176.0(7) . . . . ?
N00B C00V C01W C01L 1.8(7) . . . . ?
N00B C00V C01W C01Y -177.3(6) . . . . ?
N00B C01S C022 C026 -178.7(6) . . . . ?
N00C C01R C01V C023 0.7(11) . . . . ?
N00F C00H C00I N006 -4.7(8) . . . . ?
N00F C00H C00I C00K 177.9(5) . . . . ?
N00F C00H C00Q N00A 7.6(8) . . . . ?
N00F C00H C00Q C00L -177.3(5) . . . . ?
N00F C00R C01Q C00J 177.2(6) . . . . ?
N00G C00K C01H N00B -3.8(9) . . . . ?
N00G C00K C01H C00L 178.2(5) . . . . ?
N00G C01I C01T C02A 179.2(6) . . . . ?
N00G C01I C01T C02C -2.0(7) . . . . ?
N00G C01U C029 C02D 178.5(7) . . . . ?
N00G C01U C02C C01T 0.9(8) . . . . ?
N00G C01U C02C C02I -178.5(6) . . . . ?
C00H N00F C00R C00N 177.7(6) . . . . ?
C00H N00F C00R C01Q -1.0(10) . . . . ?
C00H N00F C01J C00P 2.5(10) . . . . ?
C00H N00F C01J C01D -179.7(6) . . . . ?
C00H C00I C00K N00G -178.2(5) . . . . ?
C00H C00I C00K C01H 0.5(9) . . . . ?
C00I N006 N007 Ag01 19.9(8) . . . . ?
C00I N006 N007 C010 -170.3(5) . . . . ?
C00I N006 C01A C00Z 168.9(5) . . . . ?
C00I C00H C00Q N00A -173.5(5) . . . . ?
C00I C00H C00Q C00L 1.6(8) . . . . ?
C00I C00K C01H N00B 177.6(5) . . . . ?
C00I C00K C01H C00L -0.4(8) . . . . ?
C00K N00G C01I C016 -27.3(10) . . . . ?
C00K N00G C01I C01T 153.5(6) . . . . ?
C00K N00G C01U C029 29.9(11) . . . . ?
C00K N00G C01U C02C -152.5(6) . . . . ?
C00M N00A C00Q C00H 83.9(7) . . . . ?
C00M N00A C00Q C00L -91.3(7) . . . . ?
C00M N00A C020 C00S -4.2(7) . . . . ?
C00M N00A C020 C024 176.7(6) . . . . ?
C00M C00T C02J C02F 0.5(11) . . . . ?
C00N C00R C01Q C00J -1.3(10) . . . . ?
C00N C015 C01F C00J -0.9(10) . . . . ?
C00N C01D C01J N00F 2.7(7) . . . . ?
C00N C01D C01J C00P -179.2(6) . . . . ?
C00Q N00A C00M C00T -21.8(10) . . . . ?
C00Q N00A C00M C00X 157.9(6) . . . . ?
C00Q N00A C020 C00S -156.7(5) . . . . ?
C00Q N00A C020 C024 24.2(10) . . . . ?
C00Q C00H C00I N006 176.4(5) . . . . ?
C00Q C00H C00I C00K -1.1(9) . . . . ?
C00Q C00L C01H N00B -177.1(5) . . . . ?
C00Q C00L C01H C00K 1.0(8) . . . . ?
C00R N00F C00H C00I 72.0(8) . . . . ?
C00R N00F C00H C00Q -109.1(7) . . . . ?
C00R N00F C01J C00P -179.3(6) . . . . ?
C00R N00F C01J C01D -1.5(7) . . . . ?
C00R C00N C015 C01F -1.8(9) . . . . ?
C00R C00N C01D C00Y 178.2(7) . . . . ?
C00R C00N C01D C01J -3.0(7) . . . . ?
C00S C01C C01K C01E 0.8(11) . . . . ?
C00S C020 C024 C01E -0.3(9) . . . . ?
C00T C00M C00X C00S 177.4(6) . . . . ?
C00T C00M C00X C00U -1.8(10) . . . . ?
C00U C02F C02J C00T -1.7(12) . . . . ?
C00V N00B C01H C00K -112.3(7) . . . . ?
C00V N00B C01H C00L 65.7(8) . . . . ?
C00V N00B C01S C01L 0.3(7) . . . . ?
C00V N00B C01S C022 179.4(6) . . . . ?
C00V C018 C028 C02E 0.9(11) . . . . ?
C00V C01W C01Y C02E 0.8(10) . . . . ?
C00W C00L C00Q N00A -5.6(8) . . . . ?
C00W C00L C00Q C00H 179.2(5) . . . . ?
C00W C00L C01H N00B 2.2(8) . . . . ?
C00W C00L C01H C00K -179.8(5) . . . . ?
C00X C00M C00T C02J 1.2(10) . . . . ?
C00X C00S C01C C01K 177.9(7) . . . . ?
C00X C00S C020 N00A 2.7(7) . . . . ?
C00X C00S C020 C024 -178.1(6) . . . . ?
C00X C00U C02F C02J 1.1(12) . . . . ?
C00Y C013 C019 C00P -0.8(11) . . . . ?
C00Y C01D C01J N00F -178.2(6) . . . . ?
C00Y C01D C01J C00P -0.2(10) . . . . ?
C00Z C010 C012 N00C -174.9(6) . . . . ?
C00Z C010 C012 C00O 1.9(10) . . . . ?
C010 C00Z C01A N006 -0.3(7) . . . . ?
C011 C01N C01X C01P 0.4(10) . . . . ?
C012 N00C C01R C01V -0.4(9) . . . . ?
C012 C00O C023 C01V -1.1(10) . . . . ?
C013 C00Y C01D C00N 177.8(7) . . . . ?
C013 C00Y C01D C01J -1.0(10) . . . . ?
C014 C017 C01B C025 0.3(11) . . . . ?
C015 C00N C00R N00F -175.9(5) . . . . ?
C015 C00N C00R C01Q 3.0(9) . . . . ?
C015 C00N C01D C00Y -4.2(13) . . . . ?
C015 C00N C01D C01J 174.6(7) . . . . ?
C016 C01I C01T C02A -0.1(10) . . . . ?
C016 C01I C01T C02C 178.7(6) . . . . ?
C016 C021 C02G C02A -1.2(12) . . . . ?
C017 P02 C01P C01X -71.0(5) . . . . ?
C017 P02 C01P C02B 108.9(6) . . . . ?
C017 C014 C027 C01O 0.3(11) . . . . ?
C017 C01B C025 C01O 0.2(12) . . . . ?
C018 C00V C01W C01L 179.8(6) . . . . ?
C018 C00V C01W C01Y 0.7(10) . . . . ?
C018 C028 C02E C01Y 0.6(12) . . . . ?
C019 C00P C01J N00F 178.4(6) . . . . ?
C019 C00P C01J C01D 0.9(10) . . . . ?
C01A N006 N007 Ag01 -170.8(4) . . . . ?
C01A N006 N007 C010 -1.0(6) . . . . ?
C01A N006 C00I C00H 77.6(8) . . . . ?
C01A N006 C00I C00K -104.8(7) . . . . ?
C01A C00Z C010 N007 -0.3(7) . . . . ?
C01A C00Z C010 C012 176.2(6) . . . . ?
C01C C00S C00X C00M -180.0(7) . . . . ?
C01C C00S C00X C00U -1.0(13) . . . . ?
C01C C00S C020 N00A -177.5(6) . . . . ?
C01C C00S C020 C024 1.7(9) . . . . ?
C01D C00N C00R N00F 2.1(7) . . . . ?
C01D C00N C00R C01Q -179.1(6) . . . . ?
C01D C00N C015 C01F -179.1(7) . . . . ?
C01D C00Y C013 C019 1.5(10) . . . . ?
C01F C00J C01Q C00R -1.4(10) . . . . ?
C01G P02 C017 C014 46.3(6) . . . . ?
C01G P02 C017 C01B -139.4(6) . . . . ?
C01G P02 C01P C01X 179.9(5) . . . . ?
C01G P02 C01P C02B -0.2(6) . . . . ?
C01H N00B C00V C018 2.9(10) . . . . ?
C01H N00B C00V C01W -179.3(6) . . . . ?
C01H N00B C01S C01L 178.3(6) . . . . ?
C01H N00B C01S C022 -2.6(11) . . . . ?
C01H C00L C00Q N00A 173.6(5) . . . . ?
C01H C00L C00Q C00H -1.6(8) . . . . ?
C01I N00G C00K C00I -93.9(7) . . . . ?
C01I N00G C00K C01H 87.5(7) . . . . ?
C01I N00G C01U C029 -179.7(7) . . . . ?
C01I N00G C01U C02C -2.1(7) . . . . ?
C01I C016 C021 C02G 0.6(11) . . . . ?
C01I C01T C02A C02G -0.5(11) . . . . ?
C01I C01T C02C C01U 0.7(8) . . . . ?
C01I C01T C02C C02I 179.9(8) . . . . ?
C01J N00F C00H C00I -110.2(7) . . . . ?
C01J N00F C00H C00Q 68.7(8) . . . . ?
C01J N00F C00R C00N -0.4(7) . . . . ?
C01J N00F C00R C01Q -179.1(6) . . . . ?
C01J C00P C019 C013 -0.4(10) . . . . ?
C01K C01E C024 C020 -0.8(10) . . . . ?
C01L C01S C022 C026 0.3(10) . . . . ?
C01L C01W C01Y C02E -178.0(7) . . . . ?
C01N C011 C02H C02B -1.0(11) . . . . ?
C01P P02 C017 C014 -64.0(6) . . . . ?
C01P P02 C017 C01B 110.3(6) . . . . ?
C01P C02B C02H C011 0.9(11) . . . . ?
C01Q C00J C01F C015 2.6(11) . . . . ?
C01R N00C C012 C00O -0.7(8) . . . . ?
C01R N00C C012 C010 176.2(5) . . . . ?
C01R C01V C023 C00O 0.1(10) . . . . ?
C01S N00B C00V C018 -179.2(7) . . . . ?
C01S N00B C00V C01W -1.4(7) . . . . ?
C01S N00B C01H C00K 70.1(8) . . . . ?
C01S N00B C01H C00L -111.9(7) . . . . ?
C01S C01L C01W C00V -1.6(7) . . . . ?
C01S C01L C01W C01Y 177.3(7) . . . . ?
C01S C01L C01Z C01M -1.7(10) . . . . ?
C01S C022 C026 C01M -0.8(10) . . . . ?
C01T C02A C02G C021 1.1(13) . . . . ?
C01T C02C C02I C02K -179.4(8) . . . . ?
C01U N00G C00K C00I 52.5(8) . . . . ?
C01U N00G C00K C01H -126.1(7) . . . . ?
C01U N00G C01I C016 -178.2(7) . . . . ?
C01U N00G C01I C01T 2.5(7) . . . . ?
C01U C029 C02D C02K -0.8(11) . . . . ?
C01U C02C C02I C02K -0.3(12) . . . . ?
C01W C00V C018 C028 -1.6(10) . . . . ?
C01W C01L C01S N00B 0.8(7) . . . . ?
C01W C01L C01S C022 -178.4(6) . . . . ?
C01W C01L C01Z C01M 177.4(7) . . . . ?
C01W C01Y C02E C028 -1.4(11) . . . . ?
C01X C01P C02B C02H -0.3(10) . . . . ?
C01Z C01L C01S N00B -179.9(6) . . . . ?
C01Z C01L C01S C022 0.9(10) . . . . ?
C01Z C01L C01W C00V 179.2(7) . . . . ?
C01Z C01L C01W C01Y -1.9(14) . . . . ?
C01Z C01M C026 C022 0.0(11) . . . . ?
C020 N00A C00M C00T -175.7(6) . . . . ?
C020 N00A C00M C00X 4.1(7) . . . . ?
C020 N00A C00Q C00H -127.2(7) . . . . ?
C020 N00A C00Q C00L 57.6(8) . . . . ?
C020 C00S C00X C00M -0.2(7) . . . . ?
C020 C00S C00X C00U 178.8(7) . . . . ?
C020 C00S C01C C01K -1.9(10) . . . . ?
C021 C016 C01I N00G -179.1(6) . . . . ?
C021 C016 C01I C01T 0.0(10) . . . . ?
C023 C00O C012 N00C 1.5(9) . . . . ?
C023 C00O C012 C010 -175.2(6) . . . . ?
C024 C01E C01K C01C 0.6(11) . . . . ?
C025 C01O C027 C014 0.2(11) . . . . ?
C026 C01M C01Z C01L 1.3(11) . . . . ?
C027 C014 C017 P02 173.8(5) . . . . ?
C027 C014 C017 C01B -0.5(10) . . . . ?
C027 C01O C025 C01B -0.4(12) . . . . ?
C029 C01U C02C C01T 178.7(7) . . . . ?
C029 C01U C02C C02I -0.7(11) . . . . ?
C029 C02D C02K C02I -0.1(13) . . . . ?
C02A C01T C02C C01U 179.2(8) . . . . ?
C02A C01T C02C C02I -1.6(15) . . . . ?
C02B C01P C01X C01N -0.4(10) . . . . ?
C02C C01T C02A C02G -178.8(8) . . . . ?
C02C C01U C029 C02D 1.2(11) . . . . ?
C02C C02I C02K C02D 0.7(13) . . . . ?
C02F C00U C00X C00M 0.6(10) . . . . ?
C02F C00U C00X C00S -178.3(7) . . . . ?
C02H C011 C01N C01X 0.3(10) . . . . ?

_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 1.786
_oxdiff_exptl_absorpt_empirical_full_min 0.590
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.54(3)
2 0.46(3)

####################################################################### 
# 
# 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_105492-cxb-2021-6-22
_database_code_depnum_ccdc_archive 'CCDC 2172222'
loop_
_audit_author_name
_audit_author_address
'xb cai'
; FuZhou university
China
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;
_audit_creation_date             2022-05-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        4CzPN-PyPz
_chemical_formula_moiety         'C63 H38 N8'
_chemical_formula_sum            'C63 H38 N8'
_chemical_formula_weight         907.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N H'
_chemical_oxdiff_usercomment     'C H 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'

_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                   15.3086(5)
_cell_length_b                   11.2453(4)
_cell_length_c                   26.5143(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.018(3)
_cell_angle_gamma                90
_cell_volume                     4558.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8591
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      74.7700
_cell_measurement_theta_min      3.2010
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.789
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90329
_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 yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19411
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.125
_diffrn_reflns_theta_min         3.261
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00 -57.00   1.00    1.00    --  -41.54-166.00  12.00   26
  2  ω   -116.00  -8.00   1.00    1.00    --  -41.54 -19.00  30.00  108
  3  ω     38.00  94.00   1.00    1.00    --   41.54-125.00  90.00   56
  4  ω     16.00  62.00   1.00    1.00    --   41.54 -77.00-120.00   46
  5  ω    104.00 158.00   1.00    1.00    --  108.23  77.00   0.00   54
  6  ω     38.00 112.00   1.00    1.00    --  108.23-125.00-120.00   74
  7  ω     94.00 176.00   1.00    1.00    --  108.23  30.00 -30.00   82
  8  ω     70.00  99.00   1.00    1.00    --  108.23 -94.00-120.00   29
  9  ω     35.00  84.00   1.00    1.00    --  108.23-125.00 -30.00   49
 10  ω     81.00 140.00   1.00    1.00    --  108.23  61.00  90.00   59
 11  ω     40.00 111.00   1.00    1.00    --  108.23-125.00 150.00   71
 12  ω     28.00  85.00   1.00    1.00    --  108.23 -94.00   0.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0175783000
_diffrn_orient_matrix_UB_12      0.1245162000
_diffrn_orient_matrix_UB_13      -0.0214566000
_diffrn_orient_matrix_UB_21      -0.0701579000
_diffrn_orient_matrix_UB_22      0.0528932000
_diffrn_orient_matrix_UB_23      0.0330420000
_diffrn_orient_matrix_UB_31      0.0701549000
_diffrn_orient_matrix_UB_32      0.0216672000
_diffrn_orient_matrix_UB_33      0.0428173000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                7824
_reflns_number_total             9135
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         9135
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.047
_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)+(0.0572P)²+1.2336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1110
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C41(H41), C7(H7), C38(H38), C30(H30), C17(H17), C47(H47), C26(H26),
 C53(H53), C44(H44), C42(H42), C62(H62), C4(H4), C50(H50), C56(H56), C54(H54),
 C43(H43), C37(H37), C61(H61), C25(H25), C59(H59), C33(H33), C35(H35), C20(H20),
  C1(H1), C36(H36), C18(H18), C31(H31), C55(H55), C49(H49), C48(H48), C60(H60),
 C3(H3), C23(H23), C2(H2), C32(H32), C24(H24), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N7 N 0.44028(7) 0.64745(10) 0.65106(4) 0.0188(2) Uani 1 1 d . . . . .
N1 N 0.36934(7) 0.70832(10) 0.74274(4) 0.0188(2) Uani 1 1 d . . . . .
N6 N 0.59520(7) 0.50496(10) 0.65195(4) 0.0190(2) Uani 1 1 d . . . . .
N5 N 0.60705(7) 0.50173(10) 0.83573(4) 0.0185(2) Uani 1 1 d . . . . .
N4 N 0.45789(7) 0.65359(10) 0.83446(4) 0.0189(2) Uani 1 1 d . . . . .
N2 N 0.29024(7) 0.65629(10) 0.73261(4) 0.0196(2) Uani 1 1 d . . . . .
N3 N 0.08431(7) 0.76533(11) 0.76752(5) 0.0250(3) Uani 1 1 d . . . . .
N8 N 0.73611(8) 0.36980(12) 0.74504(5) 0.0297(3) Uani 1 1 d . . . . .
C11 C 0.56561(8) 0.53972(11) 0.78962(5) 0.0173(3) Uani 1 1 d . . . . .
C14 C 0.47875(8) 0.60228(12) 0.69682(5) 0.0174(3) Uani 1 1 d . . . . .
C10 C 0.48895(8) 0.60842(12) 0.78910(5) 0.0176(3) Uani 1 1 d . . . . .
C27 C 0.67901(8) 0.55979(12) 0.86022(5) 0.0200(3) Uani 1 1 d . . . . .
C12 C 0.59931(8) 0.50558(12) 0.74363(5) 0.0180(3) Uani 1 1 d . . . . .
C13 C 0.55707(8) 0.53726(12) 0.69725(5) 0.0176(3) Uani 1 1 d . . . . .
C63 C 0.66515(8) 0.56799(12) 0.63191(5) 0.0201(3) Uani 1 1 d . . . . .
C52 C 0.55165(8) 0.44161(12) 0.61226(5) 0.0194(3) Uani 1 1 d . . . . .
C51 C 0.46888(9) 0.75337(12) 0.62951(5) 0.0201(3) Uani 1 1 d . . . . .
C46 C 0.41012(9) 0.78428(12) 0.58905(5) 0.0209(3) Uani 1 1 d . . . . .
C6 C 0.23255(8) 0.74042(12) 0.74302(5) 0.0194(3) Uani 1 1 d . . . . .
C39 C 0.49889(8) 0.74393(12) 0.86317(5) 0.0194(3) Uani 1 1 d . . . . .
C58 C 0.66625(9) 0.54269(12) 0.57989(5) 0.0211(3) Uani 1 1 d . . . . .
C40 C 0.36175(8) 0.61291(12) 0.62555(5) 0.0185(3) Uani 1 1 d . . . . .
C9 C 0.44584(8) 0.63680(11) 0.74287(5) 0.0175(3) Uani 1 1 d . . . . .
C16 C 0.55965(8) 0.44490(12) 0.87313(5) 0.0195(3) Uani 1 1 d . . . . .
C21 C 0.60184(9) 0.46499(12) 0.92055(5) 0.0219(3) Uani 1 1 d . . . . .
C5 C 0.13858(8) 0.71103(12) 0.73671(5) 0.0216(3) Uani 1 1 d . . . . .
C45 C 0.34146(9) 0.69593(12) 0.58702(5) 0.0206(3) Uani 1 1 d . . . . .
C28 C 0.37176(9) 0.69293(13) 0.89981(5) 0.0220(3) Uani 1 1 d . . . . .
C15 C 0.67585(8) 0.43092(13) 0.74423(5) 0.0209(3) Uani 1 1 d . . . . .
C8 C 0.36184(9) 0.82171(12) 0.75956(5) 0.0220(3) Uani 1 1 d . . . . .
H8 H 0.407465 0.873001 0.769015 0.026 Uiso 1 1 calc R U . . .
C29 C 0.37921(8) 0.62383(12) 0.85614(5) 0.0202(3) Uani 1 1 d . . . . .
C57 C 0.59499(8) 0.46174(12) 0.56759(5) 0.0207(3) Uani 1 1 d . . . . .
C41 C 0.31018(8) 0.51407(13) 0.63323(5) 0.0218(3) Uani 1 1 d . . . . .
H41 H 0.325068 0.459293 0.658515 0.026 Uiso 1 1 calc R U . . .
C34 C 0.44755(9) 0.76935(13) 0.90444(5) 0.0221(3) Uani 1 1 d . . . . .
C7 C 0.27448(9) 0.84603(12) 0.75994(5) 0.0223(3) Uani 1 1 d . . . . .
H7 H 0.248305 0.916739 0.769295 0.027 Uiso 1 1 calc R U . . .
C38 C 0.57507(9) 0.80647(12) 0.85427(5) 0.0219(3) Uani 1 1 d . . . . .
H38 H 0.606824 0.790906 0.826061 0.026 Uiso 1 1 calc R U . . .
C22 C 0.67746(9) 0.53805(13) 0.91251(5) 0.0229(3) Uani 1 1 d . . . . .
C30 C 0.31700(9) 0.54013(13) 0.84045(5) 0.0236(3) Uani 1 1 d . . . . .
H30 H 0.323126 0.495152 0.811419 0.028 Uiso 1 1 calc R U . . .
C17 C 0.48600(9) 0.37425(13) 0.86649(5) 0.0230(3) Uani 1 1 d . . . . .
H17 H 0.460353 0.359636 0.834515 0.028 Uiso 1 1 calc R U . . .
C47 C 0.42751(9) 0.88549(13) 0.56066(5) 0.0262(3) Uani 1 1 d . . . . .
H47 H 0.390274 0.907002 0.533333 0.031 Uiso 1 1 calc R U . . .
C26 C 0.74163(9) 0.63140(13) 0.83962(6) 0.0239(3) Uani 1 1 d . . . . .
H26 H 0.742148 0.644156 0.804978 0.029 Uiso 1 1 calc R U . . .
C53 C 0.48107(8) 0.36492(13) 0.61435(5) 0.0230(3) Uani 1 1 d . . . . .
H53 H 0.454056 0.350969 0.644388 0.028 Uiso 1 1 calc R U . . .
C44 C 0.26567(9) 0.67970(14) 0.55586(5) 0.0246(3) Uani 1 1 d . . . . .
H44 H 0.250892 0.733835 0.530297 0.030 Uiso 1 1 calc R U . . .
C42 C 0.23555(9) 0.49965(14) 0.60188(5) 0.0252(3) Uani 1 1 d . . . . .
H42 H 0.199656 0.434141 0.606268 0.030 Uiso 1 1 calc R U . . .
C62 C 0.72416(9) 0.64516(13) 0.65609(5) 0.0236(3) Uani 1 1 d . . . . .
H62 H 0.722506 0.660628 0.690478 0.028 Uiso 1 1 calc R U . . .
C4 C 0.11024(9) 0.62742(13) 0.70055(6) 0.0262(3) Uani 1 1 d . . . . .
H4 H 0.149734 0.592807 0.679473 0.031 Uiso 1 1 calc R U . . .
C50 C 0.54154(9) 0.82187(13) 0.64357(5) 0.0253(3) Uani 1 1 d . . . . .
H50 H 0.578631 0.801368 0.671110 0.030 Uiso 1 1 calc R U . . .
C56 C 0.56453(9) 0.40510(14) 0.52324(5) 0.0254(3) Uani 1 1 d . . . . .
H56 H 0.591708 0.417961 0.493161 0.030 Uiso 1 1 calc R U . . .
C54 C 0.45246(9) 0.30981(14) 0.56959(6) 0.0277(3) Uani 1 1 d . . . . .
H54 H 0.404841 0.258458 0.569629 0.033 Uiso 1 1 calc R U . . .
C43 C 0.21319(9) 0.58224(14) 0.56360(5) 0.0264(3) Uani 1 1 d . . . . .
H43 H 0.162487 0.571150 0.543258 0.032 Uiso 1 1 calc R U . . .
C37 C 0.60176(10) 0.89280(13) 0.88907(6) 0.0269(3) Uani 1 1 d . . . . .
H37 H 0.653140 0.934721 0.884580 0.032 Uiso 1 1 calc R U . . .
C61 C 0.78591(9) 0.69852(14) 0.62689(6) 0.0282(3) Uani 1 1 d . . . . .
H61 H 0.826236 0.751149 0.641960 0.034 Uiso 1 1 calc R U . . .
C25 C 0.80344(9) 0.68321(14) 0.87279(6) 0.0294(3) Uani 1 1 d . . . . .
H25 H 0.845605 0.733127 0.860250 0.035 Uiso 1 1 calc R U . . .
C59 C 0.72941(9) 0.59735(14) 0.55151(5) 0.0268(3) Uani 1 1 d . . . . .
H59 H 0.731582 0.581966 0.517132 0.032 Uiso 1 1 calc R U . . .
C33 C 0.29855(9) 0.67725(14) 0.92875(6) 0.0281(3) Uani 1 1 d . . . . .
H33 H 0.291917 0.722244 0.957729 0.034 Uiso 1 1 calc R U . . .
C35 C 0.47578(10) 0.85771(14) 0.93856(5) 0.0280(3) Uani 1 1 d . . . . .
H35 H 0.443125 0.875738 0.966159 0.034 Uiso 1 1 calc R U . . .
C20 C 0.56567(10) 0.41587(14) 0.96335(5) 0.0282(3) Uani 1 1 d . . . . .
H20 H 0.591616 0.429179 0.995360 0.034 Uiso 1 1 calc R U . . .
C1 C -0.00009(9) 0.73187(14) 0.76346(6) 0.0289(3) Uani 1 1 d . . . . .
H1 H -0.038435 0.767039 0.785080 0.035 Uiso 1 1 calc R U . . .
C36 C 0.55252(10) 0.91805(14) 0.93101(6) 0.0307(3) Uani 1 1 d . . . . .
H36 H 0.571848 0.976101 0.953957 0.037 Uiso 1 1 calc R U . . .
C18 C 0.45186(10) 0.32601(14) 0.90944(6) 0.0293(3) Uani 1 1 d . . . . .
H18 H 0.402097 0.278598 0.906248 0.035 Uiso 1 1 calc R U . . .
C31 C 0.24534(9) 0.52614(14) 0.86975(6) 0.0291(3) Uani 1 1 d . . . . .
H31 H 0.202372 0.470884 0.860233 0.035 Uiso 1 1 calc R U . . .
C55 C 0.49340(9) 0.32961(14) 0.52462(6) 0.0281(3) Uani 1 1 d . . . . .
H55 H 0.472646 0.291626 0.495224 0.034 Uiso 1 1 calc R U . . .
C49 C 0.55652(10) 0.92204(14) 0.61488(6) 0.0312(3) Uani 1 1 d . . . . .
H49 H 0.604829 0.969612 0.623225 0.037 Uiso 1 1 calc R U . . .
C48 C 0.50046(10) 0.95316(14) 0.57359(6) 0.0314(3) Uani 1 1 d . . . . .
H48 H 0.512524 1.020236 0.554655 0.038 Uiso 1 1 calc R U . . .
C60 C 0.78849(10) 0.67447(14) 0.57522(6) 0.0303(3) Uani 1 1 d . . . . .
H60 H 0.830683 0.711021 0.556552 0.036 Uiso 1 1 calc R U . . .
C3 C 0.02259(10) 0.59667(14) 0.69644(6) 0.0311(3) Uani 1 1 d . . . . .
H3 H 0.001903 0.542365 0.672206 0.037 Uiso 1 1 calc R U . . .
C23 C 0.74172(10) 0.58910(14) 0.94475(6) 0.0296(3) Uani 1 1 d . . . . .
H23 H 0.742848 0.574310 0.979286 0.035 Uiso 1 1 calc R U . . .
C2 C -0.03362(10) 0.64875(15) 0.72932(6) 0.0319(3) Uani 1 1 d . . . . .
H2 H -0.092522 0.628189 0.728412 0.038 Uiso 1 1 calc R U . . .
C32 C 0.23672(10) 0.59411(15) 0.91352(6) 0.0316(3) Uani 1 1 d . . . . .
H32 H 0.188207 0.582780 0.932654 0.038 Uiso 1 1 calc R U . . .
C24 C 0.80365(10) 0.66189(14) 0.92478(6) 0.0324(3) Uani 1 1 d . . . . .
H24 H 0.846147 0.697294 0.946182 0.039 Uiso 1 1 calc R U . . .
C19 C 0.49090(10) 0.34741(15) 0.95729(6) 0.0316(3) Uani 1 1 d . . . . .
H19 H 0.466248 0.315118 0.985531 0.038 Uiso 1 1 calc R U . . .


_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
N7 C14 1.4148(16) . ?
N7 C51 1.4011(17) . ?
N7 C40 1.4029(16) . ?
N1 N2 1.3589(15) . ?
N1 C9 1.4205(16) . ?
N1 C8 1.3577(18) . ?
N6 C13 1.4105(16) . ?
N6 C63 1.4111(16) . ?
N6 C52 1.4090(17) . ?
N5 C11 1.4135(16) . ?
N5 C27 1.4093(17) . ?
N5 C16 1.4121(16) . ?
N4 C10 1.4110(16) . ?
N4 C39 1.3982(17) . ?
N4 C29 1.4021(16) . ?
N2 C6 1.3330(17) . ?
N3 C5 1.3423(18) . ?
N3 C1 1.3445(18) . ?
N8 C15 1.1497(19) . ?
C11 C10 1.4045(18) . ?
C11 C12 1.4023(18) . ?
C14 C13 1.4039(18) . ?
C14 C9 1.3999(17) . ?
C10 C9 1.3982(18) . ?
C27 C22 1.4092(19) . ?
C27 C26 1.3860(19) . ?
C12 C13 1.4048(18) . ?
C12 C15 1.4409(18) . ?
C63 C58 1.4093(18) . ?
C63 C62 1.3852(19) . ?
C52 C57 1.4061(18) . ?
C52 C53 1.3857(19) . ?
C51 C46 1.4069(18) . ?
C51 C50 1.3878(19) . ?
C46 C45 1.4454(19) . ?
C46 C47 1.398(2) . ?
C6 C5 1.4771(18) . ?
C6 C7 1.4118(19) . ?
C39 C34 1.4098(18) . ?
C39 C38 1.3925(19) . ?
C58 C57 1.445(2) . ?
C58 C59 1.3986(19) . ?
C40 C45 1.4065(18) . ?
C40 C41 1.3846(19) . ?
C16 C21 1.4014(19) . ?
C16 C17 1.3829(19) . ?
C21 C22 1.444(2) . ?
C21 C20 1.4021(19) . ?
C5 C4 1.396(2) . ?
C45 C44 1.4003(19) . ?
C28 C29 1.4040(19) . ?
C28 C34 1.444(2) . ?
C28 C33 1.4023(19) . ?
C8 H8 0.9300 . ?
C8 C7 1.3657(19) . ?
C29 C30 1.387(2) . ?
C57 C56 1.3958(19) . ?
C41 H41 0.9300 . ?
C41 C42 1.3866(19) . ?
C34 C35 1.397(2) . ?
C7 H7 0.9300 . ?
C38 H38 0.9300 . ?
C38 C37 1.386(2) . ?
C22 C23 1.393(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.3861(19) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(2) . ?
C47 H47 0.9300 . ?
C47 C48 1.380(2) . ?
C26 H26 0.9300 . ?
C26 C25 1.386(2) . ?
C53 H53 0.9300 . ?
C53 C54 1.389(2) . ?
C44 H44 0.9300 . ?
C44 C43 1.381(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.405(2) . ?
C62 H62 0.9300 . ?
C62 C61 1.3891(19) . ?
C4 H4 0.9300 . ?
C4 C3 1.384(2) . ?
C50 H50 0.9300 . ?
C50 C49 1.385(2) . ?
C56 H56 0.9300 . ?
C56 C55 1.383(2) . ?
C54 H54 0.9300 . ?
C54 C55 1.394(2) . ?
C43 H43 0.9300 . ?
C37 H37 0.9300 . ?
C37 C36 1.405(2) . ?
C61 H61 0.9300 . ?
C61 C60 1.399(2) . ?
C25 H25 0.9300 . ?
C25 C24 1.399(2) . ?
C59 H59 0.9300 . ?
C59 C60 1.380(2) . ?
C33 H33 0.9300 . ?
C33 C32 1.376(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.380(2) . ?
C20 H20 0.9300 . ?
C20 C19 1.382(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.381(2) . ?
C36 H36 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.395(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.402(2) . ?
C55 H55 0.9300 . ?
C49 H49 0.9300 . ?
C49 C48 1.399(2) . ?
C48 H48 0.9300 . ?
C60 H60 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.387(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(2) . ?
C2 H2 0.9300 . ?
C32 H32 0.9300 . ?
C24 H24 0.9300 . ?
C19 H19 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
C51 N7 C14 122.01(11) . . ?
C51 N7 C40 108.48(11) . . ?
C40 N7 C14 128.43(11) . . ?
N2 N1 C9 118.86(11) . . ?
C8 N1 N2 112.30(11) . . ?
C8 N1 C9 127.95(11) . . ?
C13 N6 C63 123.20(11) . . ?
C52 N6 C13 124.43(11) . . ?
C52 N6 C63 108.15(10) . . ?
C27 N5 C11 124.25(11) . . ?
C27 N5 C16 107.71(10) . . ?
C16 N5 C11 121.36(11) . . ?
C39 N4 C10 124.32(11) . . ?
C39 N4 C29 108.73(11) . . ?
C29 N4 C10 126.78(11) . . ?
C6 N2 N1 104.28(11) . . ?
C5 N3 C1 116.55(13) . . ?
C10 C11 N5 120.76(11) . . ?
C12 C11 N5 120.03(11) . . ?
C12 C11 C10 119.18(12) . . ?
C13 C14 N7 120.71(11) . . ?
C9 C14 N7 119.72(11) . . ?
C9 C14 C13 118.93(11) . . ?
C11 C10 N4 120.57(11) . . ?
C9 C10 N4 120.03(11) . . ?
C9 C10 C11 119.32(11) . . ?
C22 C27 N5 108.64(12) . . ?
C26 C27 N5 128.88(12) . . ?
C26 C27 C22 122.44(13) . . ?
C11 C12 C13 121.22(12) . . ?
C11 C12 C15 119.08(12) . . ?
C13 C12 C15 119.60(11) . . ?
C14 C13 N6 121.25(11) . . ?
C14 C13 C12 119.52(11) . . ?
C12 C13 N6 119.22(11) . . ?
C58 C63 N6 108.38(12) . . ?
C62 C63 N6 129.04(12) . . ?
C62 C63 C58 122.56(12) . . ?
C57 C52 N6 108.78(11) . . ?
C53 C52 N6 128.62(12) . . ?
C53 C52 C57 122.49(12) . . ?
N7 C51 C46 108.67(12) . . ?
C50 C51 N7 128.72(12) . . ?
C50 C51 C46 122.61(13) . . ?
C51 C46 C45 107.04(12) . . ?
C47 C46 C51 118.66(13) . . ?
C47 C46 C45 134.30(13) . . ?
N2 C6 C5 118.01(12) . . ?
N2 C6 C7 111.58(11) . . ?
C7 C6 C5 130.39(12) . . ?
N4 C39 C34 108.49(12) . . ?
C38 C39 N4 129.11(12) . . ?
C38 C39 C34 122.35(13) . . ?
C63 C58 C57 107.49(11) . . ?
C59 C58 C63 118.82(13) . . ?
C59 C58 C57 133.68(13) . . ?
N7 C40 C45 108.50(12) . . ?
C41 C40 N7 129.21(12) . . ?
C41 C40 C45 122.26(12) . . ?
C14 C9 N1 119.31(11) . . ?
C10 C9 N1 118.83(11) . . ?
C10 C9 C14 121.76(12) . . ?
C21 C16 N5 109.12(12) . . ?
C17 C16 N5 128.04(12) . . ?
C17 C16 C21 122.75(13) . . ?
C16 C21 C22 107.12(12) . . ?
C16 C21 C20 118.66(13) . . ?
C20 C21 C22 134.22(13) . . ?
N3 C5 C6 117.36(12) . . ?
N3 C5 C4 123.00(13) . . ?
C4 C5 C6 119.62(12) . . ?
C40 C45 C46 107.27(11) . . ?
C44 C45 C46 133.62(13) . . ?
C44 C45 C40 119.11(13) . . ?
C29 C28 C34 107.43(11) . . ?
C33 C28 C29 118.93(13) . . ?
C33 C28 C34 133.64(13) . . ?
N8 C15 C12 178.84(16) . . ?
N1 C8 H8 126.6 . . ?
N1 C8 C7 106.87(12) . . ?
C7 C8 H8 126.6 . . ?
N4 C29 C28 108.35(12) . . ?
C30 C29 N4 129.06(12) . . ?
C30 C29 C28 122.57(12) . . ?
C52 C57 C58 107.18(12) . . ?
C56 C57 C52 118.99(13) . . ?
C56 C57 C58 133.83(13) . . ?
C40 C41 H41 121.2 . . ?
C40 C41 C42 117.64(13) . . ?
C42 C41 H41 121.2 . . ?
C39 C34 C28 106.96(12) . . ?
C35 C34 C39 118.74(13) . . ?
C35 C34 C28 134.28(13) . . ?
C6 C7 H7 127.5 . . ?
C8 C7 C6 104.97(12) . . ?
C8 C7 H7 127.5 . . ?
C39 C38 H38 121.3 . . ?
C37 C38 C39 117.47(13) . . ?
C37 C38 H38 121.3 . . ?
C27 C22 C21 107.41(12) . . ?
C23 C22 C27 118.97(14) . . ?
C23 C22 C21 133.59(13) . . ?
C29 C30 H30 121.3 . . ?
C31 C30 C29 117.40(13) . . ?
C31 C30 H30 121.3 . . ?
C16 C17 H17 121.3 . . ?
C16 C17 C18 117.37(13) . . ?
C18 C17 H17 121.3 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.33(13) . . ?
C48 C47 H47 120.3 . . ?
C27 C26 H26 121.4 . . ?
C25 C26 C27 117.22(14) . . ?
C25 C26 H26 121.4 . . ?
C52 C53 H53 121.5 . . ?
C52 C53 C54 117.07(13) . . ?
C54 C53 H53 121.5 . . ?
C45 C44 H44 120.5 . . ?
C43 C44 C45 119.09(13) . . ?
C43 C44 H44 120.5 . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.17(14) . . ?
C43 C42 H42 119.4 . . ?
C63 C62 H62 121.3 . . ?
C63 C62 C61 117.33(13) . . ?
C61 C62 H62 121.3 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.16(14) . . ?
C3 C4 H4 120.4 . . ?
C51 C50 H50 121.4 . . ?
C49 C50 C51 117.21(13) . . ?
C49 C50 H50 121.4 . . ?
C57 C56 H56 120.4 . . ?
C55 C56 C57 119.10(13) . . ?
C55 C56 H56 120.4 . . ?
C53 C54 H54 119.2 . . ?
C53 C54 C55 121.58(14) . . ?
C55 C54 H54 119.2 . . ?
C44 C43 C42 120.72(13) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C38 C37 H37 119.4 . . ?
C38 C37 C36 121.11(14) . . ?
C36 C37 H37 119.4 . . ?
C62 C61 H61 119.4 . . ?
C62 C61 C60 121.14(14) . . ?
C60 C61 H61 119.4 . . ?
C26 C25 H25 119.4 . . ?
C26 C25 C24 121.29(14) . . ?
C24 C25 H25 119.4 . . ?
C58 C59 H59 120.5 . . ?
C60 C59 C58 119.07(13) . . ?
C60 C59 H59 120.5 . . ?
C28 C33 H33 120.6 . . ?
C32 C33 C28 118.82(14) . . ?
C32 C33 H33 120.6 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.49(13) . . ?
C36 C35 H35 120.3 . . ?
C21 C20 H20 120.5 . . ?
C19 C20 C21 119.03(14) . . ?
C19 C20 H20 120.5 . . ?
N3 C1 H1 117.8 . . ?
N3 C1 C2 124.34(14) . . ?
C2 C1 H1 117.8 . . ?
C37 C36 H36 119.6 . . ?
C35 C36 C37 120.78(14) . . ?
C35 C36 H36 119.6 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.13(14) . . ?
C19 C18 H18 119.4 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 120.92(14) . . ?
C32 C31 H31 119.5 . . ?
C56 C55 C54 120.73(13) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C50 C49 H49 119.3 . . ?
C50 C49 C48 121.38(14) . . ?
C48 C49 H49 119.3 . . ?
C47 C48 C49 120.76(14) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C61 C60 H60 119.5 . . ?
C59 C60 C61 121.06(13) . . ?
C59 C60 H60 119.5 . . ?
C4 C3 H3 120.8 . . ?
C4 C3 C2 118.43(14) . . ?
C2 C3 H3 120.8 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.12(14) . . ?
C24 C23 H23 120.4 . . ?
C1 C2 C3 118.45(14) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C33 C32 C31 121.36(14) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C25 C24 H24 119.5 . . ?
C23 C24 C25 120.93(13) . . ?
C23 C24 H24 119.5 . . ?
C20 C19 C18 120.98(14) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?

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
N7 C14 C13 N6 -6.28(19) . . . . ?
N7 C14 C13 C12 172.48(12) . . . . ?
N7 C14 C9 N1 5.59(18) . . . . ?
N7 C14 C9 C10 -170.75(12) . . . . ?
N7 C51 C46 C45 2.04(14) . . . . ?
N7 C51 C46 C47 -177.79(12) . . . . ?
N7 C51 C50 C49 178.33(13) . . . . ?
N7 C40 C45 C46 0.06(14) . . . . ?
N7 C40 C45 C44 179.51(11) . . . . ?
N7 C40 C41 C42 -178.99(13) . . . . ?
N1 N2 C6 C5 -178.90(11) . . . . ?
N1 N2 C6 C7 -0.18(14) . . . . ?
N1 C8 C7 C6 0.62(15) . . . . ?
N6 C63 C58 C57 -0.04(15) . . . . ?
N6 C63 C58 C59 178.78(12) . . . . ?
N6 C63 C62 C61 -178.22(13) . . . . ?
N6 C52 C57 C58 -1.53(15) . . . . ?
N6 C52 C57 C56 178.38(12) . . . . ?
N6 C52 C53 C54 -177.52(13) . . . . ?
N5 C11 C10 N4 8.08(19) . . . . ?
N5 C11 C10 C9 -175.09(12) . . . . ?
N5 C11 C12 C13 176.90(12) . . . . ?
N5 C11 C12 C15 0.50(19) . . . . ?
N5 C27 C22 C21 -0.40(15) . . . . ?
N5 C27 C22 C23 -178.60(12) . . . . ?
N5 C27 C26 C25 176.62(13) . . . . ?
N5 C16 C21 C22 0.74(15) . . . . ?
N5 C16 C21 C20 -179.84(12) . . . . ?
N5 C16 C17 C18 178.75(13) . . . . ?
N4 C10 C9 N1 -1.91(18) . . . . ?
N4 C10 C9 C14 174.45(12) . . . . ?
N4 C39 C34 C28 -1.18(15) . . . . ?
N4 C39 C34 C35 -179.86(12) . . . . ?
N4 C39 C38 C37 179.91(13) . . . . ?
N4 C29 C30 C31 178.40(13) . . . . ?
N2 N1 C9 C14 77.12(15) . . . . ?
N2 N1 C9 C10 -106.42(14) . . . . ?
N2 N1 C8 C7 -0.79(15) . . . . ?
N2 C6 C5 N3 148.86(13) . . . . ?
N2 C6 C5 C4 -29.61(19) . . . . ?
N2 C6 C7 C8 -0.28(15) . . . . ?
N3 C5 C4 C3 -1.2(2) . . . . ?
N3 C1 C2 C3 -0.8(2) . . . . ?
C11 N5 C27 C22 152.30(12) . . . . ?
C11 N5 C27 C26 -25.3(2) . . . . ?
C11 N5 C16 C21 -153.43(12) . . . . ?
C11 N5 C16 C17 29.9(2) . . . . ?
C11 C10 C9 N1 -178.76(11) . . . . ?
C11 C10 C9 C14 -2.40(19) . . . . ?
C11 C12 C13 N6 177.52(12) . . . . ?
C11 C12 C13 C14 -1.27(19) . . . . ?
C14 N7 C51 C46 -171.04(11) . . . . ?
C14 N7 C51 C50 8.6(2) . . . . ?
C14 N7 C40 C45 169.30(12) . . . . ?
C14 N7 C40 C41 -12.6(2) . . . . ?
C10 N4 C39 C34 177.42(12) . . . . ?
C10 N4 C39 C38 0.0(2) . . . . ?
C10 N4 C29 C28 -177.29(12) . . . . ?
C10 N4 C29 C30 4.2(2) . . . . ?
C10 C11 C12 C13 -1.01(19) . . . . ?
C10 C11 C12 C15 -177.40(12) . . . . ?
C27 N5 C11 C10 -97.63(15) . . . . ?
C27 N5 C11 C12 84.50(16) . . . . ?
C27 N5 C16 C21 -1.00(15) . . . . ?
C27 N5 C16 C17 -177.64(13) . . . . ?
C27 C22 C23 C24 1.7(2) . . . . ?
C27 C26 C25 C24 1.4(2) . . . . ?
C12 C11 C10 N4 -174.03(12) . . . . ?
C12 C11 C10 C9 2.80(19) . . . . ?
C13 N6 C63 C58 -158.66(12) . . . . ?
C13 N6 C63 C62 19.9(2) . . . . ?
C13 N6 C52 C57 158.94(12) . . . . ?
C13 N6 C52 C53 -24.8(2) . . . . ?
C13 C14 C9 N1 176.47(11) . . . . ?
C13 C14 C9 C10 0.12(19) . . . . ?
C63 N6 C13 C14 99.33(15) . . . . ?
C63 N6 C13 C12 -79.43(16) . . . . ?
C63 N6 C52 C57 1.52(15) . . . . ?
C63 N6 C52 C53 177.80(13) . . . . ?
C63 C58 C57 C52 0.96(15) . . . . ?
C63 C58 C57 C56 -178.93(15) . . . . ?
C63 C58 C59 C60 -0.2(2) . . . . ?
C63 C62 C61 C60 -0.4(2) . . . . ?
C52 N6 C13 C14 -54.82(18) . . . . ?
C52 N6 C13 C12 126.42(14) . . . . ?
C52 N6 C63 C58 -0.90(15) . . . . ?
C52 N6 C63 C62 177.65(14) . . . . ?
C52 C57 C56 C55 -0.9(2) . . . . ?
C52 C53 C54 C55 0.7(2) . . . . ?
C51 N7 C14 C13 -81.36(16) . . . . ?
C51 N7 C14 C9 89.35(15) . . . . ?
C51 N7 C40 C45 1.20(14) . . . . ?
C51 N7 C40 C41 179.31(13) . . . . ?
C51 C46 C45 C40 -1.29(14) . . . . ?
C51 C46 C45 C44 179.38(14) . . . . ?
C51 C46 C47 C48 -1.2(2) . . . . ?
C51 C50 C49 C48 0.3(2) . . . . ?
C46 C51 C50 C49 -2.1(2) . . . . ?
C46 C45 C44 C43 178.88(14) . . . . ?
C46 C47 C48 C49 -0.5(2) . . . . ?
C6 C5 C4 C3 177.19(13) . . . . ?
C39 N4 C10 C11 69.99(17) . . . . ?
C39 N4 C10 C9 -106.82(15) . . . . ?
C39 N4 C29 C28 -1.97(15) . . . . ?
C39 N4 C29 C30 179.49(13) . . . . ?
C39 C34 C35 C36 0.3(2) . . . . ?
C39 C38 C37 C36 -1.5(2) . . . . ?
C58 C63 C62 C61 0.1(2) . . . . ?
C58 C57 C56 C55 179.01(14) . . . . ?
C58 C59 C60 C61 -0.1(2) . . . . ?
C40 N7 C14 C13 111.98(15) . . . . ?
C40 N7 C14 C9 -77.31(17) . . . . ?
C40 N7 C51 C46 -2.03(14) . . . . ?
C40 N7 C51 C50 177.60(13) . . . . ?
C40 C45 C44 C43 -0.4(2) . . . . ?
C40 C41 C42 C43 0.2(2) . . . . ?
C9 N1 N2 C6 170.62(11) . . . . ?
C9 N1 C8 C7 -169.69(12) . . . . ?
C9 C14 C13 N6 -177.06(12) . . . . ?
C9 C14 C13 C12 1.71(19) . . . . ?
C16 N5 C11 C10 50.14(18) . . . . ?
C16 N5 C11 C12 -127.73(13) . . . . ?
C16 N5 C27 C22 0.86(14) . . . . ?
C16 N5 C27 C26 -176.78(13) . . . . ?
C16 C21 C22 C27 -0.21(15) . . . . ?
C16 C21 C22 C23 177.61(15) . . . . ?
C16 C21 C20 C19 1.4(2) . . . . ?
C16 C17 C18 C19 -0.5(2) . . . . ?
C21 C16 C17 C18 2.5(2) . . . . ?
C21 C22 C23 C24 -175.97(15) . . . . ?
C21 C20 C19 C18 0.6(2) . . . . ?
C5 N3 C1 C2 -1.6(2) . . . . ?
C5 C6 C7 C8 178.24(13) . . . . ?
C5 C4 C3 C2 -1.3(2) . . . . ?
C45 C46 C47 C48 179.04(15) . . . . ?
C45 C40 C41 C42 -1.11(19) . . . . ?
C45 C44 C43 C42 -0.5(2) . . . . ?
C28 C29 C30 C31 0.1(2) . . . . ?
C28 C34 C35 C36 -177.94(15) . . . . ?
C28 C33 C32 C31 -0.5(2) . . . . ?
C15 C12 C13 N6 -6.10(19) . . . . ?
C15 C12 C13 C14 175.11(12) . . . . ?
C8 N1 N2 C6 0.60(14) . . . . ?
C8 N1 C9 C14 -114.61(15) . . . . ?
C8 N1 C9 C10 61.84(18) . . . . ?
C29 N4 C10 C11 -115.38(15) . . . . ?
C29 N4 C10 C9 67.81(18) . . . . ?
C29 N4 C39 C34 1.96(15) . . . . ?
C29 N4 C39 C38 -175.45(13) . . . . ?
C29 C28 C34 C39 -0.03(15) . . . . ?
C29 C28 C34 C35 178.36(15) . . . . ?
C29 C28 C33 C32 0.4(2) . . . . ?
C29 C30 C31 C32 -0.1(2) . . . . ?
C57 C52 C53 C54 -1.7(2) . . . . ?
C57 C58 C59 C60 178.29(15) . . . . ?
C57 C56 C55 C54 -0.1(2) . . . . ?
C41 C40 C45 C46 -178.20(12) . . . . ?
C41 C40 C45 C44 1.24(19) . . . . ?
C41 C42 C43 C44 0.7(2) . . . . ?
C34 C39 C38 C37 2.8(2) . . . . ?
C34 C28 C29 N4 1.22(15) . . . . ?
C34 C28 C29 C30 179.87(12) . . . . ?
C34 C28 C33 C32 -179.68(15) . . . . ?
C34 C35 C36 C37 0.9(2) . . . . ?
C7 C6 C5 N3 -29.6(2) . . . . ?
C7 C6 C5 C4 151.95(14) . . . . ?
C38 C39 C34 C28 176.44(12) . . . . ?
C38 C39 C34 C35 -2.2(2) . . . . ?
C38 C37 C36 C35 -0.3(2) . . . . ?
C22 C27 C26 C25 -0.7(2) . . . . ?
C22 C21 C20 C19 -179.42(15) . . . . ?
C22 C23 C24 C25 -1.1(2) . . . . ?
C30 C31 C32 C33 0.4(2) . . . . ?
C17 C16 C21 C22 177.60(12) . . . . ?
C17 C16 C21 C20 -3.0(2) . . . . ?
C17 C18 C19 C20 -1.0(2) . . . . ?
C47 C46 C45 C40 178.49(15) . . . . ?
C47 C46 C45 C44 -0.8(3) . . . . ?
C26 C27 C22 C21 177.42(12) . . . . ?
C26 C27 C22 C23 -0.8(2) . . . . ?
C26 C25 C24 C23 -0.5(2) . . . . ?
C53 C52 C57 C58 -178.08(12) . . . . ?
C53 C52 C57 C56 1.8(2) . . . . ?
C53 C54 C55 C56 0.2(2) . . . . ?
C62 C63 C58 C57 -178.70(13) . . . . ?
C62 C63 C58 C59 0.1(2) . . . . ?
C62 C61 C60 C59 0.3(2) . . . . ?
C4 C3 C2 C1 2.2(2) . . . . ?
C50 C51 C46 C45 -177.62(13) . . . . ?
C50 C51 C46 C47 2.6(2) . . . . ?
C50 C49 C48 C47 1.0(2) . . . . ?
C59 C58 C57 C52 -177.61(15) . . . . ?
C59 C58 C57 C56 2.5(3) . . . . ?
C33 C28 C29 N4 -178.82(12) . . . . ?
C33 C28 C29 C30 -0.2(2) . . . . ?
C33 C28 C34 C39 -179.98(15) . . . . ?
C33 C28 C34 C35 -1.6(3) . . . . ?
C20 C21 C22 C27 -179.49(15) . . . . ?
C20 C21 C22 C23 -1.7(3) . . . . ?
C1 N3 C5 C6 -175.85(12) . . . . ?
C1 N3 C5 C4 2.6(2) . . . . ?

_olex2_date_sample_data_collection 2021-06-22
_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 1.347
_oxdiff_exptl_absorpt_empirical_full_min 0.779
