# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_123
_database_code_depnum_ccdc_archive 'CCDC 2120153'
loop_
_audit_author_name
_audit_author_address
'Chang-Yuan Su'
;Southeast University
China
;
_audit_update_record             
;
2021-11-04 deposited with the CCDC.	2022-05-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H112 Bi2 Cu2 I16 N8'
_chemical_formula_weight         3376.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

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                   18.7108(11)
_cell_length_b                   17.4002(11)
_cell_length_c                   26.3343(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.686(3)
_cell_angle_gamma                90
_cell_volume                     8573.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9222
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      36.31

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.616
_exptl_crystal_F_000             6112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    10.378
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69886
_diffrn_reflns_av_unetI/netI     0.0893
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.781
_diffrn_reflns_theta_max         36.440
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             29237
_reflns_number_gt                22231
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.973
_reflns_Friedel_fraction_full    0.997

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²+250.5447P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.546(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         29237
_refine_ls_number_parameters     712
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.1616
_refine_ls_wR_factor_gt          0.1503
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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
Bi1 Bi 0.83780(5) 0.87376(4) 0.41367(3) 0.02061(12) Uani 1 1 d . . . . .
Bi2 Bi 0.82616(4) 0.37349(4) 0.41425(3) 0.02116(13) Uani 1 1 d . . . . .
Cu1 Cu 1.1171(2) 1.1204(7) 0.4100(3) 0.101(4) Uani 0.5 1 d D . P A 1
Cu2 Cu 1.1193(4) 0.6151(5) 0.4099(2) 0.062(2) Uani 0.5 1 d D . P B 1
Cu1' Cu 1.04034(15) 1.1374(3) 0.41669(5) 0.0349(10) Uani 0.5 1 d D . P A .
Cu2' Cu 1.0417(4) 0.6287(4) 0.41538(12) 0.057(2) Uani 0.5 1 d D . P B .
I1 I 1.07535(7) 1.13138(8) 0.32220(5) 0.0314(3) Uani 1 1 d D . . . .
I2 I 1.09579(6) 1.13611(8) 0.50701(5) 0.0311(2) Uani 1 1 d D . . . .
I3 I 0.93177(7) 1.02350(7) 0.41988(5) 0.0277(2) Uani 1 1 d . . . . .
I4 I 0.85839(7) 0.86974(7) 0.29694(5) 0.0268(2) Uani 1 1 d . . . . .
I5 I 0.82326(7) 0.87825(7) 0.53000(5) 0.0270(2) Uani 1 1 d . . . . .
I6 I 0.70531(6) 0.97004(6) 0.40528(5) 0.0272(2) Uani 1 1 d . . . . .
I7 I 0.74843(7) 0.73102(7) 0.40878(5) 0.0266(2) Uani 1 1 d . . . . .
I8 I 0.97939(6) 0.77494(7) 0.41896(5) 0.0283(2) Uani 1 1 d . . . . .
I9 I 1.09628(6) 0.61179(7) 0.50557(5) 0.0277(2) Uani 1 1 d D . . . .
I10 I 1.07355(6) 0.60977(7) 0.32212(5) 0.0274(2) Uani 1 1 d . . . . .
I11 I 0.91929(7) 0.52008(7) 0.41888(5) 0.0270(2) Uani 1 1 d . . . . .
I12 I 0.84408(7) 0.36971(8) 0.29734(5) 0.0302(3) Uani 1 1 d . . . . .
I13 I 0.81038(7) 0.37673(7) 0.53081(5) 0.0271(2) Uani 1 1 d . . . . .
I14 I 0.69194(6) 0.46833(7) 0.40849(5) 0.0278(2) Uani 1 1 d . . . . .
I15 I 0.96896(7) 0.27902(7) 0.42151(5) 0.0269(2) Uani 1 1 d . . . . .
I16 I 0.74064(7) 0.22511(7) 0.40771(5) 0.0273(2) Uani 1 1 d . . . . .
C1 C 0.8626(8) 0.1134(12) 0.2785(8) 0.025(3) Uani 1 1 d . . . . .
H1 H 0.8821 0.0602 0.2822 0.031 Uiso 1 1 calc R U . . .
C2 C 0.8876(13) 0.1468(19) 0.2295(8) 0.048(6) Uani 1 1 d . . . . .
H2A H 0.9405 0.1459 0.2290 0.057 Uiso 1 1 calc R U . . .
H2B H 0.8721 0.2011 0.2273 0.057 Uiso 1 1 calc R U . . .
C3 C 0.8589(14) 0.1035(18) 0.1841(9) 0.048(6) Uani 1 1 d . . . . .
H3A H 0.8737 0.1304 0.1528 0.057 Uiso 1 1 calc R U . . .
H3B H 0.8804 0.0515 0.1837 0.057 Uiso 1 1 calc R U . . .
C4 C 0.7810(10) 0.0959(17) 0.1835(7) 0.043(6) Uani 1 1 d . . . . .
H4A H 0.7664 0.0629 0.1546 0.052 Uiso 1 1 calc R U . . .
H4B H 0.7594 0.1472 0.1782 0.052 Uiso 1 1 calc R U . . .
C5 C 0.7525(11) 0.0618(13) 0.2321(7) 0.032(4) Uani 1 1 d . . . . .
H5A H 0.7680 0.0076 0.2351 0.038 Uiso 1 1 calc R U . . .
H5B H 0.6996 0.0628 0.2311 0.038 Uiso 1 1 calc R U . . .
C6 C 0.7816(9) 0.1104(12) 0.2818(7) 0.025(3) Uani 1 1 d . . . . .
H6A H 0.7615 0.1631 0.2815 0.030 Uiso 1 1 calc R U . . .
H6B H 0.7672 0.0846 0.3136 0.030 Uiso 1 1 calc R U . . .
C7 C 0.5590(11) 0.1332(11) 0.7819(8) 0.035(4) Uani 1 1 d . . . . .
H7 H 0.5319 0.1827 0.7808 0.042 Uiso 1 1 calc R U . . .
C8 C 0.6355(10) 0.1470(12) 0.7863(7) 0.035(4) Uani 1 1 d . . . . .
H8A H 0.6612 0.0974 0.7884 0.042 Uiso 1 1 calc R U . . .
H8B H 0.6460 0.1764 0.8176 0.042 Uiso 1 1 calc R U . . .
C9 C 0.6602(12) 0.1905(14) 0.7418(9) 0.044(5) Uani 1 1 d . . . . .
H9A H 0.7121 0.2004 0.7452 0.052 Uiso 1 1 calc R U . . .
H9B H 0.6353 0.2406 0.7402 0.052 Uiso 1 1 calc R U . . .
C10 C 0.6440(11) 0.1421(15) 0.6901(8) 0.043(5) Uani 1 1 d . . . . .
H10A H 0.6611 0.1709 0.6601 0.052 Uiso 1 1 calc R U . . .
H10B H 0.6687 0.0918 0.6913 0.052 Uiso 1 1 calc R U . . .
C11 C 0.5701(15) 0.1317(16) 0.6870(11) 0.056(7) Uani 1 1 d . . . . .
H11A H 0.5577 0.1044 0.6551 0.068 Uiso 1 1 calc R U . . .
H11B H 0.5461 0.1824 0.6863 0.068 Uiso 1 1 calc R U . . .
C12 C 0.5433(13) 0.0842(14) 0.7334(8) 0.043(5) Uani 1 1 d . . . . .
H12A H 0.4914 0.0740 0.7300 0.051 Uiso 1 1 calc R U . . .
H12B H 0.5687 0.0343 0.7355 0.051 Uiso 1 1 calc R U . . .
C13 C 0.3095(12) 0.1352(11) 0.5470(7) 0.030(4) Uani 1 1 d . . . . .
H13 H 0.2916 0.1886 0.5411 0.036 Uiso 1 1 calc R U . . .
C14 C 0.2771(12) 0.1039(16) 0.5969(9) 0.040(5) Uani 1 1 d . . . . .
H14A H 0.2921 0.0500 0.6027 0.048 Uiso 1 1 calc R U . . .
H14B H 0.2242 0.1058 0.5952 0.048 Uiso 1 1 calc R U . . .
C15 C 0.3058(11) 0.157(2) 0.6405(9) 0.055(7) Uani 1 1 d . . . . .
H15A H 0.2885 0.1383 0.6737 0.066 Uiso 1 1 calc R U . . .
H15B H 0.2890 0.2101 0.6354 0.066 Uiso 1 1 calc R U . . .
C16 C 0.3901(14) 0.1537(16) 0.6393(9) 0.046(5) Uani 1 1 d . . . . .
H16A H 0.4100 0.1864 0.6668 0.055 Uiso 1 1 calc R U . . .
H16B H 0.4063 0.1003 0.6454 0.055 Uiso 1 1 calc R U . . .
C17 C 0.4186(11) 0.1817(13) 0.5876(8) 0.034(4) Uani 1 1 d . . . . .
H17A H 0.4057 0.2363 0.5822 0.041 Uiso 1 1 calc R U . . .
H17B H 0.4714 0.1774 0.5871 0.041 Uiso 1 1 calc R U . . .
C18 C 0.3885(11) 0.1366(16) 0.5493(9) 0.040(5) Uani 1 1 d . . . . .
H18A H 0.4059 0.0833 0.5538 0.048 Uiso 1 1 calc R U . . .
H18B H 0.4062 0.1553 0.5163 0.048 Uiso 1 1 calc R U . . .
C19 C 0.3168(10) 0.6354(10) 0.5482(7) 0.025(3) Uani 1 1 d . . . . .
H19 H 0.2948 0.6876 0.5448 0.029 Uiso 1 1 calc R U . . .
C20 C 0.2915(14) 0.6002(17) 0.5976(10) 0.047(6) Uani 1 1 d . . . . .
H20A H 0.3099 0.5471 0.6008 0.056 Uiso 1 1 calc R U . . .
H20B H 0.2386 0.5981 0.5976 0.056 Uiso 1 1 calc R U . . .
C21 C 0.3181(14) 0.648(3) 0.6424(10) 0.087(13) Uani 1 1 d . . . . .
H21A H 0.3041 0.6241 0.6748 0.104 Uiso 1 1 calc R U . . .
H21B H 0.2970 0.7005 0.6409 0.104 Uiso 1 1 calc R U . . .
C22 C 0.4022(11) 0.6534(13) 0.6391(8) 0.037(4) Uani 1 1 d . . . . .
H22A H 0.4211 0.6864 0.6668 0.044 Uiso 1 1 calc R U . . .
H22B H 0.4232 0.6015 0.6431 0.044 Uiso 1 1 calc R U . . .
C23 C 0.4231(11) 0.6872(13) 0.5873(8) 0.034(4) Uani 1 1 d . . . . .
H23A H 0.4046 0.7403 0.5845 0.041 Uiso 1 1 calc R U . . .
H23B H 0.4759 0.6893 0.5851 0.041 Uiso 1 1 calc R U . . .
C24 C 0.3967(10) 0.6446(14) 0.5484(9) 0.035(4) Uani 1 1 d . . . . .
H24A H 0.4188 0.5930 0.5498 0.042 Uiso 1 1 calc R U . . .
H24B H 0.4108 0.6689 0.5160 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3585(9) 0.8855(12) 0.7778(8) 0.027(3) Uani 1 1 d . . . . .
H25 H 0.3778 0.9390 0.7799 0.032 Uiso 1 1 calc R U . . .
C26 C 0.2784(11) 0.8880(12) 0.7827(6) 0.031(4) Uani 1 1 d . . . . .
H26A H 0.2653 0.9155 0.8141 0.037 Uiso 1 1 calc R U . . .
H26B H 0.2591 0.8351 0.7845 0.037 Uiso 1 1 calc R U . . .
C27 C 0.2446(13) 0.9325(15) 0.7332(8) 0.041(5) Uani 1 1 d . . . . .
H27A H 0.1918 0.9308 0.7346 0.050 Uiso 1 1 calc R U . . .
H27B H 0.2596 0.9870 0.7339 0.050 Uiso 1 1 calc R U . . .
C28 C 0.2694(14) 0.8953(17) 0.6846(8) 0.049(6) Uani 1 1 d . . . . .
H28A H 0.2493 0.8428 0.6821 0.059 Uiso 1 1 calc R U . . .
H28B H 0.2513 0.9254 0.6552 0.059 Uiso 1 1 calc R U . . .
C29 C 0.3467(13) 0.8913(16) 0.6828(8) 0.046(5) Uani 1 1 d . . . . .
H29A H 0.3663 0.9441 0.6810 0.055 Uiso 1 1 calc R U . . .
H29B H 0.3608 0.8638 0.6516 0.055 Uiso 1 1 calc R U . . .
C30 C 0.3784(12) 0.8512(17) 0.7279(8) 0.041(5) Uani 1 1 d . . . . .
H30A H 0.4311 0.8519 0.7250 0.049 Uiso 1 1 calc R U . . .
H30B H 0.3629 0.7968 0.7272 0.049 Uiso 1 1 calc R U . . .
C31 C 0.1060(10) 0.3861(11) 0.5466(7) 0.029(3) Uani 1 1 d . . . . .
H31 H 0.1307 0.4370 0.5475 0.034 Uiso 1 1 calc R U . . .
C32 C 0.1278(9) 0.3420(12) 0.5940(7) 0.031(3) Uani 1 1 d . . . . .
H32A H 0.1804 0.3359 0.5951 0.037 Uiso 1 1 calc R U . . .
H32B H 0.1060 0.2902 0.5932 0.037 Uiso 1 1 calc R U . . .
C33 C 0.1031(10) 0.3856(13) 0.6411(7) 0.034(4) Uani 1 1 d . . . . .
H33A H 0.1307 0.4339 0.6446 0.041 Uiso 1 1 calc R U . . .
H33B H 0.1125 0.3539 0.6717 0.041 Uiso 1 1 calc R U . . .
C34 C 0.0231(10) 0.4042(13) 0.6374(7) 0.036(4) Uani 1 1 d . . . . .
H34A H -0.0044 0.3558 0.6396 0.043 Uiso 1 1 calc R U . . .
H34B H 0.0098 0.4367 0.6667 0.043 Uiso 1 1 calc R U . . .
C35 C 0.0025(12) 0.4450(14) 0.5893(7) 0.038(4) Uani 1 1 d . . . . .
H35A H 0.0229 0.4975 0.5897 0.045 Uiso 1 1 calc R U . . .
H35B H -0.0502 0.4497 0.5871 0.045 Uiso 1 1 calc R U . . .
C36 C 0.0306(10) 0.3998(12) 0.5409(7) 0.037(4) Uani 1 1 d . . . . .
H36A H 0.0049 0.3503 0.5375 0.044 Uiso 1 1 calc R U . . .
H36B H 0.0212 0.4305 0.5098 0.044 Uiso 1 1 calc R U . . .
C37 C 0.0764(9) 0.8426(10) 0.5431(7) 0.030(3) Uani 1 1 d . . . . .
H37 H 0.0287 0.8180 0.5378 0.036 Uiso 1 1 calc R U . . .
C38 C 0.1093(15) 0.8124(15) 0.5946(8) 0.050(6) Uani 1 1 d . . . . .
H38A H 0.1066 0.7556 0.5957 0.059 Uiso 1 1 calc R U . . .
H38B H 0.1602 0.8275 0.5974 0.059 Uiso 1 1 calc R U . . .
C39 C 0.068(2) 0.8464(18) 0.6383(9) 0.097(15) Uani 1 1 d . . . . .
H39A H 0.0233 0.8163 0.6418 0.116 Uiso 1 1 calc R U . . .
H39B H 0.0964 0.8383 0.6697 0.116 Uiso 1 1 calc R U . . .
C40 C 0.0500(16) 0.9206(16) 0.6362(9) 0.055(6) Uani 1 1 d . . . . .
H40A H 0.0930 0.9509 0.6455 0.065 Uiso 1 1 calc R U . . .
H40B H 0.0141 0.9300 0.6628 0.065 Uiso 1 1 calc R U . . .
C41 C 0.0206(13) 0.9523(15) 0.5869(8) 0.043(5) Uani 1 1 d . . . . .
H41A H 0.0213 1.0091 0.5878 0.052 Uiso 1 1 calc R U . . .
H41B H -0.0295 0.9352 0.5819 0.052 Uiso 1 1 calc R U . . .
C42 C 0.0675(12) 0.9227(12) 0.5422(8) 0.040(4) Uani 1 1 d . . . . .
H42A H 0.0447 0.9377 0.5095 0.048 Uiso 1 1 calc R U . . .
H42B H 0.1150 0.9477 0.5441 0.048 Uiso 1 1 calc R U . . .
C43 C 0.0923(12) 0.9038(13) 0.2848(7) 0.038(4) Uani 1 1 d . . . . .
H43 H 0.1401 0.9282 0.2905 0.046 Uiso 1 1 calc R U . . .
C44 C 0.0619(12) 0.9282(12) 0.2333(7) 0.036(4) Uani 1 1 d . . . . .
H44A H 0.0580 0.9850 0.2321 0.044 Uiso 1 1 calc R U . . .
H44B H 0.0133 0.9065 0.2287 0.044 Uiso 1 1 calc R U . . .
C45 C 0.1097(15) 0.9004(16) 0.1902(9) 0.054(6) Uani 1 1 d . . . . .
H45A H 0.0900 0.9179 0.1571 0.064 Uiso 1 1 calc R U . . .
H45B H 0.1583 0.9221 0.1944 0.064 Uiso 1 1 calc R U . . .
C46 C 0.1129(11) 0.8152(11) 0.1914(8) 0.037(4) Uani 1 1 d . . . . .
H46A H 0.1430 0.7959 0.1635 0.045 Uiso 1 1 calc R U . . .
H46B H 0.0644 0.7932 0.1873 0.045 Uiso 1 1 calc R U . . .
C47 C 0.1466(12) 0.7907(14) 0.2451(8) 0.040(4) Uani 1 1 d . . . . .
H47A H 0.1512 0.7341 0.2468 0.048 Uiso 1 1 calc R U . . .
H47B H 0.1950 0.8133 0.2491 0.048 Uiso 1 1 calc R U . . .
C48 C 0.0995(12) 0.8186(10) 0.2873(8) 0.035(4) Uani 1 1 d . . . . .
H48A H 0.0517 0.7945 0.2840 0.042 Uiso 1 1 calc R U . . .
H48B H 0.1205 0.8035 0.3205 0.042 Uiso 1 1 calc R U . . .
N1 N 0.8884(8) 0.1629(10) 0.3247(6) 0.028(3) Uani 1 1 d . . . . .
H1A H 0.8825 0.2136 0.3174 0.042 Uiso 1 1 calc R U . . .
H1B H 0.9354 0.1532 0.3312 0.042 Uiso 1 1 calc R U . . .
H1C H 0.8622 0.1506 0.3525 0.042 Uiso 1 1 calc R U . . .
N2 N 0.5340(10) 0.0837(12) 0.8245(7) 0.040(4) Uani 1 1 d . . . . .
H2C H 0.5438 0.0336 0.8175 0.061 Uiso 1 1 calc R U . . .
H2D H 0.4860 0.0896 0.8283 0.061 Uiso 1 1 calc R U . . .
H2E H 0.5569 0.0976 0.8538 0.061 Uiso 1 1 calc R U . . .
N3 N 0.2815(9) 0.0858(8) 0.5074(6) 0.025(3) Uani 1 1 d . . . . .
H3C H 0.3037 0.0393 0.5090 0.038 Uiso 1 1 calc R U . . .
H3D H 0.2894 0.1077 0.4766 0.038 Uiso 1 1 calc R U . . .
H3E H 0.2337 0.0792 0.5117 0.038 Uiso 1 1 calc R U . . .
N4 N 0.2886(8) 0.5872(9) 0.5079(6) 0.024(2) Uani 1 1 d . . . . .
H4C H 0.3226 0.5529 0.4984 0.036 Uiso 1 1 calc R U . . .
H4D H 0.2760 0.6170 0.4809 0.036 Uiso 1 1 calc R U . . .
H4E H 0.2496 0.5614 0.5192 0.036 Uiso 1 1 calc R U . . .
N5 N 0.3876(8) 0.8382(11) 0.8237(6) 0.031(3) Uani 1 1 d . . . . .
H5C H 0.3680 0.8562 0.8529 0.046 Uiso 1 1 calc R U . . .
H5D H 0.4360 0.8430 0.8257 0.046 Uiso 1 1 calc R U . . .
H5E H 0.3759 0.7878 0.8196 0.046 Uiso 1 1 calc R U . . .
N6 N 0.1339(10) 0.3406(10) 0.4990(6) 0.033(3) Uani 1 1 d . . . . .
H6C H 0.1822 0.3353 0.5015 0.049 Uiso 1 1 calc R U . . .
H6D H 0.1226 0.3670 0.4702 0.049 Uiso 1 1 calc R U . . .
H6E H 0.1131 0.2934 0.4979 0.049 Uiso 1 1 calc R U . . .
N7 N 0.1268(11) 0.8163(12) 0.4994(7) 0.043(4) Uani 1 1 d . . . . .
H7A H 0.1107 0.8359 0.4693 0.064 Uiso 1 1 calc R U . . .
H7B H 0.1272 0.7641 0.4977 0.064 Uiso 1 1 calc R U . . .
H7C H 0.1720 0.8336 0.5057 0.064 Uiso 1 1 calc R U . . .
N8 N 0.0433(7) 0.9292(8) 0.3236(5) 0.023(2) Uani 1 1 d . . . . .
H8C H -0.0019 0.9144 0.3151 0.034 Uiso 1 1 calc R U . . .
H8D H 0.0451 0.9813 0.3262 0.034 Uiso 1 1 calc R U . . .
H8E H 0.0560 0.9079 0.3540 0.034 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
Bi1 I7 2.9961(14) . ?
Bi1 I6 2.9979(14) . ?
Bi1 I5 3.0797(15) . ?
Bi1 I4 3.1035(16) . ?
Bi1 I3 3.1465(14) . ?
Bi1 I8 3.1601(14) . ?
Bi2 I14 3.0072(15) . ?
Bi2 I16 3.0414(14) . ?
Bi2 I13 3.0877(14) . ?
Bi2 I11 3.0907(14) . ?
Bi2 I12 3.1018(17) . ?
Bi2 I15 3.1410(15) . ?
Cu1 Cu1' 1.4786(12) . ?
Cu1 I1 2.438(8) . ?
Cu1 I2 2.605(8) . ?
Cu1 I14 2.995(9) 3 ?
Cu2 Cu2' 1.4784(12) . ?
Cu2 I10 2.458(6) . ?
Cu2 I9 2.561(7) . ?
Cu2 I16 2.971(9) 3 ?
Cu2 I6 2.998(8) 3_545 ?
Cu1' I1 2.5829(12) . ?
Cu1' I2 2.5837(12) . ?
Cu1' I15 2.806(5) 1_565 ?
Cu1' I3 2.840(5) . ?
Cu2' I10 2.555(5) . ?
Cu2' I9 2.5905(12) . ?
Cu2' I8 2.801(6) . ?
Cu2' I11 2.972(8) . ?
I6 Cu2 2.998(8) 3_455 ?
I14 Cu1 2.994(9) 3_445 ?
I15 Cu1' 2.806(5) 1_545 ?
I16 Cu2 2.971(9) 3_445 ?
C1 C2 1.50(3) . ?
C1 C6 1.52(2) . ?
C1 N1 1.56(3) . ?
C2 C3 1.51(3) . ?
C3 C4 1.46(3) . ?
C4 C5 1.51(3) . ?
C5 C6 1.65(2) . ?
C7 C8 1.45(3) . ?
C7 N2 1.49(3) . ?
C7 C12 1.56(3) . ?
C8 C9 1.47(3) . ?
C9 C10 1.63(3) . ?
C10 C11 1.40(3) . ?
C11 C12 1.56(3) . ?
C13 N3 1.44(3) . ?
C13 C18 1.48(3) . ?
C13 C14 1.55(3) . ?
C14 C15 1.56(4) . ?
C15 C16 1.58(3) . ?
C16 C17 1.55(3) . ?
C17 C18 1.39(3) . ?
C19 N4 1.45(2) . ?
C19 C24 1.50(3) . ?
C19 C20 1.52(3) . ?
C20 C21 1.53(4) . ?
C21 C22 1.58(3) . ?
C22 C23 1.54(3) . ?
C23 C24 1.35(3) . ?
C25 C30 1.50(3) . ?
C25 C26 1.51(3) . ?
C25 N5 1.56(3) . ?
C26 C27 1.63(3) . ?
C27 C28 1.51(3) . ?
C28 C29 1.45(3) . ?
C29 C30 1.49(3) . ?
C31 C36 1.44(3) . ?
C31 C32 1.52(3) . ?
C31 N6 1.57(2) . ?
C32 C33 1.53(3) . ?
C33 C34 1.53(3) . ?
C34 C35 1.50(3) . ?
C35 C36 1.59(3) . ?
C37 C42 1.40(3) . ?
C37 N7 1.57(2) . ?
C37 C38 1.57(3) . ?
C38 C39 1.52(3) . ?
C39 C40 1.33(4) . ?
C40 C41 1.51(3) . ?
C41 C42 1.56(3) . ?
C43 N8 1.45(2) . ?
C43 C48 1.49(3) . ?
C43 C44 1.53(3) . ?
C44 C45 1.53(3) . ?
C45 C46 1.49(3) . ?
C46 C47 1.60(3) . ?
C47 C48 1.51(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I7 Bi1 I6 89.97(4) . . ?
I7 Bi1 I5 90.45(4) . . ?
I6 Bi1 I5 88.64(4) . . ?
I7 Bi1 I4 90.83(4) . . ?
I6 Bi1 I4 92.98(4) . . ?
I5 Bi1 I4 177.93(5) . . ?
I7 Bi1 I3 179.48(6) . . ?
I6 Bi1 I3 90.13(4) . . ?
I5 Bi1 I3 89.04(4) . . ?
I4 Bi1 I3 89.67(4) . . ?
I7 Bi1 I8 91.03(4) . . ?
I6 Bi1 I8 177.99(5) . . ?
I5 Bi1 I8 93.09(4) . . ?
I4 Bi1 I8 85.26(4) . . ?
I3 Bi1 I8 88.89(4) . . ?
I14 Bi2 I16 91.40(4) . . ?
I14 Bi2 I13 87.16(4) . . ?
I16 Bi2 I13 90.88(4) . . ?
I14 Bi2 I11 91.10(4) . . ?
I16 Bi2 I11 177.25(5) . . ?
I13 Bi2 I11 90.36(4) . . ?
I14 Bi2 I12 93.54(4) . . ?
I16 Bi2 I12 89.36(4) . . ?
I13 Bi2 I12 179.26(5) . . ?
I11 Bi2 I12 89.37(4) . . ?
I14 Bi2 I15 178.20(5) . . ?
I16 Bi2 I15 90.33(4) . . ?
I13 Bi2 I15 92.32(4) . . ?
I11 Bi2 I15 87.17(4) . . ?
I12 Bi2 I15 86.98(4) . . ?
Cu1' Cu1 I1 78.3(3) . . ?
Cu1' Cu1 I2 72.6(3) . . ?
I1 Cu1 I2 150.53(16) . . ?
Cu1' Cu1 I14 129.3(6) . 3 ?
I1 Cu1 I14 101.6(3) . 3 ?
I2 Cu1 I14 100.5(3) . 3 ?
Cu2' Cu2 I10 76.5(3) . . ?
Cu2' Cu2 I9 74.4(2) . . ?
I10 Cu2 I9 149.8(3) . . ?
Cu2' Cu2 I16 130.5(5) . 3 ?
I10 Cu2 I16 105.3(3) . 3 ?
I9 Cu2 I16 99.9(2) . 3 ?
Cu2' Cu2 I6 131.8(5) . 3_545 ?
I10 Cu2 I6 96.4(3) . 3_545 ?
I9 Cu2 I6 96.8(2) . 3_545 ?
I16 Cu2 I6 97.5(2) 3 3_545 ?
Cu1 Cu1' I1 67.6(3) . . ?
Cu1 Cu1' I2 74.2(3) . . ?
I1 Cu1' I2 141.53(13) . . ?
Cu1 Cu1' I15 130.2(5) . 1_565 ?
I1 Cu1' I15 101.87(14) . 1_565 ?
I2 Cu1' I15 98.76(13) . 1_565 ?
Cu1 Cu1' I3 124.0(5) . . ?
I1 Cu1' I3 100.94(12) . . ?
I2 Cu1' I3 104.24(13) . . ?
I15 Cu1' I3 105.69(11) 1_565 . ?
Cu2 Cu2' I10 69.3(3) . . ?
Cu2 Cu2' I9 72.2(3) . . ?
I10 Cu2' I9 140.6(3) . . ?
Cu2 Cu2' I8 123.9(5) . . ?
I10 Cu2' I8 104.56(16) . . ?
I9 Cu2' I8 103.42(18) . . ?
Cu2 Cu2' I11 131.2(5) . . ?
I10 Cu2' I11 97.83(17) . . ?
I9 Cu2' I11 101.2(2) . . ?
I8 Cu2' I11 104.8(2) . . ?
Cu1 I1 Cu1' 34.10(5) . . ?
Cu1' I2 Cu1 33.11(6) . . ?
Cu1' I3 Bi1 167.38(10) . . ?
Bi1 I6 Cu2 155.74(15) . 3_455 ?
Cu2' I8 Bi1 147.36(15) . . ?
Cu2 I9 Cu2' 33.35(5) . . ?
Cu2 I10 Cu2' 34.23(6) . . ?
Cu2' I11 Bi2 163.34(13) . . ?
Cu1 I14 Bi2 151.02(16) 3_445 . ?
Cu1' I15 Bi2 149.52(9) 1_545 . ?
Cu2 I16 Bi2 161.35(16) 3_445 . ?
C2 C1 C6 112.6(17) . . ?
C2 C1 N1 111.2(17) . . ?
C6 C1 N1 105.8(15) . . ?
C1 C2 C3 112(2) . . ?
C4 C3 C2 114(2) . . ?
C3 C4 C5 112.9(19) . . ?
C4 C5 C6 110.7(17) . . ?
C1 C6 C5 107.1(15) . . ?
C8 C7 N2 110.7(17) . . ?
C8 C7 C12 109.3(17) . . ?
N2 C7 C12 104.0(17) . . ?
C7 C8 C9 109.9(17) . . ?
C8 C9 C10 110.1(18) . . ?
C11 C10 C9 106.9(19) . . ?
C10 C11 C12 111(2) . . ?
C7 C12 C11 107.0(19) . . ?
N3 C13 C18 113.2(17) . . ?
N3 C13 C14 105.1(18) . . ?
C18 C13 C14 111.8(19) . . ?
C13 C14 C15 106(2) . . ?
C14 C15 C16 107.5(18) . . ?
C17 C16 C15 111(2) . . ?
C18 C17 C16 109(2) . . ?
C17 C18 C13 116(2) . . ?
N4 C19 C24 114.6(16) . . ?
N4 C19 C20 106.3(17) . . ?
C24 C19 C20 111.2(19) . . ?
C19 C20 C21 110(2) . . ?
C20 C21 C22 108(2) . . ?
C23 C22 C21 109(2) . . ?
C24 C23 C22 111.6(19) . . ?
C23 C24 C19 114.5(19) . . ?
C30 C25 C26 110.1(17) . . ?
C30 C25 N5 112.6(18) . . ?
C26 C25 N5 106.8(15) . . ?
C25 C26 C27 108.8(16) . . ?
C28 C27 C26 110.7(18) . . ?
C29 C28 C27 111(2) . . ?
C28 C29 C30 112.6(19) . . ?
C29 C30 C25 114(2) . . ?
C36 C31 C32 115.1(16) . . ?
C36 C31 N6 109.6(15) . . ?
C32 C31 N6 108.2(15) . . ?
C31 C32 C33 109.7(17) . . ?
C32 C33 C34 110.9(15) . . ?
C35 C34 C33 113.3(17) . . ?
C34 C35 C36 111.0(17) . . ?
C31 C36 C35 109.4(16) . . ?
C42 C37 N7 110.5(15) . . ?
C42 C37 C38 113.2(18) . . ?
N7 C37 C38 107.6(16) . . ?
C39 C38 C37 109.0(19) . . ?
C40 C39 C38 119(2) . . ?
C39 C40 C41 118(2) . . ?
C40 C41 C42 109(2) . . ?
C37 C42 C41 112.4(18) . . ?
N8 C43 C48 109.3(15) . . ?
N8 C43 C44 108.0(18) . . ?
C48 C43 C44 110.4(17) . . ?
C43 C44 C45 110.8(19) . . ?
C46 C45 C44 108.8(17) . . ?
C45 C46 C47 107.5(17) . . ?
C48 C47 C46 109.8(17) . . ?
C43 C48 C47 110.0(16) . . ?

_refine_diff_density_max         6.197
_refine_diff_density_min         -6.381
_refine_diff_density_rms         0.325

# start Validation Reply Form
_vrf_PLAT342_123                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03146 Ang.  
RESPONSE: This problem does not affect the molecular configuration, 
which may be due to the influence of organic molecules after dehydration.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_P21-C
_database_code_depnum_ccdc_archive 'CCDC 2120152'
loop_
_audit_author_name
_audit_author_address
'Chang-Yuan Su'
;Southeast University
China
;
_audit_update_record             
;
2022-04-16 deposited with the CCDC.	2022-05-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H56 Bi Cu I8 N4'
_chemical_formula_weight         1688.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.313(3)
_cell_length_b                   9.211(4)
_cell_length_c                   26.573(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.149(6)
_cell_angle_gamma                90
_cell_volume                     2279.0(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    400(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.94

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.460
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    9.759
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      400(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46020
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.187
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4672
_reflns_number_gt                3360
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1817P)²+60.8862P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4672
_refine_ls_number_parameters     177
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.1152
_refine_ls_wR_factor_ref         0.3673
_refine_ls_wR_factor_gt          0.3498
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Bi1 Bi 1.000000 0.500000 0.500000 0.0730(5) Uani 1 2 d S U P . .
Cu1 Cu 0.500000 0.000000 0.500000 0.207(5) Uani 1 2 d S U P . .
I1 I 1.0269(3) 0.4961(3) 0.38431(8) 0.1166(9) Uani 1 1 d . U . . .
I2 I 0.7273(2) 0.6897(3) 0.49464(9) 0.1111(8) Uani 1 1 d . U . . .
I3 I 0.8121(3) 0.2239(3) 0.49386(9) 0.1107(8) Uani 1 1 d . U . . .
I4 I 0.4781(2) -0.0075(2) 0.40978(9) 0.1007(7) Uani 1 1 d . U . . .
C1 C 0.495(6) 0.554(3) 0.369(2) 0.176(8) Uani 1 1 d D U . . .
H1 H 0.587066 0.603685 0.373372 0.211 Uiso 1 1 calc R U . . .
C2 C 0.435(6) 0.605(6) 0.3189(19) 0.177(8) Uani 1 1 d . U . . .
H2A H 0.438692 0.710106 0.317479 0.212 Uiso 1 1 calc R U . . .
H2B H 0.335332 0.575529 0.315400 0.212 Uiso 1 1 calc R U . . .
C3 C 0.519(6) 0.543(3) 0.276(2) 0.179(8) Uani 1 1 d D U . . .
H3A H 0.602079 0.603970 0.270808 0.215 Uiso 1 1 calc R U . . .
H3B H 0.459618 0.546633 0.245788 0.215 Uiso 1 1 calc R U . . .
C4 C 0.570(5) 0.389(3) 0.283(2) 0.179(8) Uani 1 1 d D U . . .
H4A H 0.490717 0.323742 0.276462 0.214 Uiso 1 1 calc R U . . .
H4B H 0.643866 0.369148 0.258860 0.214 Uiso 1 1 calc R U . . .
C5 C 0.626(6) 0.362(6) 0.3319(19) 0.178(8) Uani 1 1 d . U . . .
H5A H 0.713743 0.417653 0.336426 0.213 Uiso 1 1 calc R U . . .
H5B H 0.652660 0.259754 0.333764 0.213 Uiso 1 1 calc R U . . .
C6 C 0.526(6) 0.396(3) 0.377(2) 0.177(8) Uani 1 1 d D U . . .
H6A H 0.438943 0.338195 0.374737 0.212 Uiso 1 1 calc R U . . .
H6B H 0.574415 0.378661 0.408730 0.212 Uiso 1 1 calc R U . . .
N1 N 0.406(4) 0.606(5) 0.4092(14) 0.170(9) Uani 1 1 d . U . . .
H1A H 0.320705 0.563178 0.407400 0.255 Uiso 1 1 calc R U . . .
H1B H 0.394910 0.701917 0.406322 0.255 Uiso 1 1 calc R U . . .
H1C H 0.448455 0.585999 0.438712 0.255 Uiso 1 1 calc R U . . .
C7 C 1.020(8) 0.972(7) 0.371(3) 0.192(9) Uani 1 1 d . U . . .
H7 H 1.063346 0.875523 0.369513 0.230 Uiso 1 1 calc R U . . .
C8 C 1.089(7) 1.088(7) 0.319(2) 0.194(9) Uani 1 1 d . U . . .
H8A H 1.042986 1.182560 0.317496 0.233 Uiso 1 1 calc R U . . .
H8B H 1.192389 1.098206 0.320289 0.233 Uiso 1 1 calc R U . . .
C9 C 1.033(8) 0.979(6) 0.277(3) 0.193(9) Uani 1 1 d . U . . .
H9A H 1.063970 1.013570 0.244180 0.232 Uiso 1 1 calc R U . . .
H9B H 1.074437 0.884314 0.282541 0.232 Uiso 1 1 calc R U . . .
C10 C 0.878(8) 0.968(6) 0.276(3) 0.193(9) Uani 1 1 d . U . . .
H10A H 0.833639 1.062648 0.272514 0.232 Uiso 1 1 calc R U . . .
H10B H 0.844598 0.906098 0.248706 0.232 Uiso 1 1 calc R U . . .
C11 C 0.848(7) 0.908(7) 0.321(2) 0.192(9) Uani 1 1 d . U . . .
H11A H 0.876638 0.807273 0.319083 0.231 Uiso 1 1 calc R U . . .
H11B H 0.743975 0.908368 0.323280 0.231 Uiso 1 1 calc R U . . .
C12 C 0.905(8) 0.964(7) 0.372(3) 0.191(9) Uani 1 1 d . U . . .
H12A H 0.864176 1.058441 0.378988 0.229 Uiso 1 1 calc R U . . .
H12B H 0.878287 0.897799 0.398468 0.229 Uiso 1 1 calc R U . . .
N2 N 1.105(5) 1.072(5) 0.4088(17) 0.190(10) Uani 1 1 d . U . . .
H2C H 1.064467 1.159661 0.409563 0.285 Uiso 1 1 calc R U . . .
H2D H 1.195703 1.080891 0.399029 0.285 Uiso 1 1 calc R U . . .
H2E H 1.103909 1.033013 0.439389 0.285 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
Bi1 I2 3.084(2) . ?
Bi1 I2 3.084(2) 3_766 ?
Bi1 I3 3.090(2) . ?
Bi1 I3 3.090(2) 3_766 ?
Bi1 I1 3.089(2) 3_766 ?
Bi1 I1 3.090(2) . ?
Cu1 I4 2.403(3) 3_656 ?
Cu1 I4 2.403(3) . ?
Cu1 I3 3.570(2) . ?
C1 N1 1.45(6) . ?
C1 C2 1.51(7) . ?
C1 C6 1.5000(12) . ?
C2 C3 1.51(6) . ?
C3 C4 1.5000(12) . ?
C4 C5 1.41(6) . ?
C5 C6 1.56(7) . ?
C7 C12 1.07(8) . ?
C7 N2 1.57(8) . ?
C7 C8 1.86(9) . ?
C8 C9 1.59(8) . ?
C9 C10 1.44(8) . ?
C10 C11 1.35(8) . ?
C11 C12 1.53(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I2 Bi1 I2 180.0 . 3_766 ?
I2 Bi1 I3 89.93(7) . . ?
I2 Bi1 I3 90.07(7) 3_766 . ?
I2 Bi1 I3 90.07(7) . 3_766 ?
I2 Bi1 I3 89.93(7) 3_766 3_766 ?
I3 Bi1 I3 180.0 . 3_766 ?
I2 Bi1 I1 87.49(7) . 3_766 ?
I2 Bi1 I1 92.51(7) 3_766 3_766 ?
I3 Bi1 I1 90.28(6) . 3_766 ?
I3 Bi1 I1 89.72(6) 3_766 3_766 ?
I2 Bi1 I1 92.51(7) . . ?
I2 Bi1 I1 87.49(7) 3_766 . ?
I3 Bi1 I1 89.72(6) . . ?
I3 Bi1 I1 90.28(6) 3_766 . ?
I1 Bi1 I1 180.0 3_766 . ?
I4 Cu1 I4 180.0 3_656 . ?
I4 Cu1 I3 88.63(7) 3_656 . ?
I4 Cu1 I3 91.37(7) . . ?
Bi1 I3 Cu1 159.04(9) . . ?
N1 C1 C2 110(4) . . ?
N1 C1 C6 110(4) . . ?
C2 C1 C6 119(4) . . ?
C1 C2 C3 111(5) . . ?
C2 C3 C4 116(4) . . ?
C5 C4 C3 113(4) . . ?
C4 C5 C6 117(5) . . ?
C1 C6 C5 102(4) . . ?
C12 C7 N2 121(7) . . ?
C12 C7 C8 115(7) . . ?
N2 C7 C8 88(4) . . ?
C9 C8 C7 93(5) . . ?
C10 C9 C8 112(6) . . ?
C11 C10 C9 104(6) . . ?
C10 C11 C12 125(6) . . ?
C7 C12 C11 109(8) . . ?

_refine_diff_density_max         4.605
_refine_diff_density_min         -4.402
_refine_diff_density_rms         0.361

# start Validation Reply Form
_vrf_PLAT084_P21-C               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: Generally speaking, at high temperature, the thermal vibration 
of atoms will lead to a high wR2 value.
;
_vrf_PLAT342_P21-C               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.07818 Ang.  
RESPONSE: This problem is caused by the thermal distortion of cations at 
high temperature of 400 K, which does not affect the molecular configuration.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_C2-C
_database_code_depnum_ccdc_archive 'CCDC 2167267'
loop_
_audit_author_name
_audit_author_address
'Chang-Yuan Su'
;Southeast University
China
;
_audit_update_record             
;
2022-04-19 deposited with the CCDC.	2022-05-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H58 Bi Cu I8 N4 O'
_chemical_formula_weight         1706.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.3199(9)
_cell_length_b                   8.5589(3)
_cell_length_c                   19.6321(5)
_cell_angle_alpha                90
_cell_angle_beta                 125.1470(10)
_cell_angle_gamma                90
_cell_volume                     4440.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      30.54

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.553
_exptl_crystal_F_000             3096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    10.021
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54914
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.076
_diffrn_reflns_theta_max         30.550
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6731
_reflns_number_gt                6263
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0146P)²+28.3962P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6731
_refine_ls_number_parameters     184
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0225
_refine_ls_wR_factor_ref         0.0585
_refine_ls_wR_factor_gt          0.0525
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Bi1 Bi 0.500000 0.500000 0.500000 0.01872(4) Uani 1 2 d S . P . .
I3 I 0.51749(2) 0.29149(2) 0.39139(2) 0.02187(5) Uani 1 1 d . . . . .
I1 I 0.50911(2) 0.79740(2) 0.42311(2) 0.02372(5) Uani 1 1 d . . . . .
I2 I 0.38516(2) 0.48317(2) 0.35834(2) 0.02390(5) Uani 1 1 d . . . . .
I4 I 0.40974(2) 0.00332(3) 0.17607(2) 0.02901(5) Uani 1 1 d . . . . .
Cu1 Cu 0.50472(4) 0.04940(16) 0.28959(10) 0.0594(4) Uani 0.5 1 d . U P . .
C7 C 0.13307(13) 0.0665(5) 0.4428(2) 0.0319(7) Uani 1 1 d . . . . .
H7A H 0.127862 -0.029574 0.465100 0.038 Uiso 1 1 calc R U . . .
H7B H 0.104356 0.137963 0.424452 0.038 Uiso 1 1 calc R U . . .
C1 C 0.27313(15) 0.9222(6) 0.3327(3) 0.0424(10) Uani 1 1 d . . . . .
H1D H 0.265228 1.028461 0.342043 0.051 Uiso 1 1 calc R U . . .
H1E H 0.246277 0.850740 0.323511 0.051 Uiso 1 1 calc R U . . .
C6 C 0.27348(17) 0.9232(9) 0.2556(3) 0.0611(17) Uani 1 1 d . . . . .
H6A H 0.240831 0.964631 0.207747 0.073 Uiso 1 1 calc R U . . .
H6B H 0.277143 0.814803 0.242106 0.073 Uiso 1 1 calc R U . . .
C8 C 0.13485(12) 0.0256(4) 0.3696(2) 0.0259(6) Uani 1 1 d . . . . .
H8A H 0.138778 0.123876 0.346246 0.031 Uiso 1 1 calc R U . . .
N2 N 0.08671(11) -0.0545(4) 0.30291(18) 0.0287(6) Uani 1 1 d . . . . .
H2A H 0.088212 -0.078437 0.259222 0.043 Uiso 1 1 calc R U . . .
H2B H 0.082765 -0.143670 0.323823 0.043 Uiso 1 1 calc R U . . .
H2C H 0.059992 0.010254 0.285311 0.043 Uiso 1 1 calc R U . . .
C2 C 0.36663(13) 0.9655(4) 0.3449(2) 0.0265(6) Uani 1 1 d . . . . .
H2D H 0.372159 0.855394 0.334852 0.032 Uiso 1 1 calc R U . . .
C3 C 0.36707(14) 0.9700(5) 0.4221(2) 0.0320(7) Uani 1 1 d . . . . .
H3A H 0.363267 1.079256 0.434274 0.038 Uiso 1 1 calc R U . . .
H3B H 0.399805 0.929715 0.470189 0.038 Uiso 1 1 calc R U . . .
C9 C 0.17917(13) -0.0830(5) 0.3959(2) 0.0354(8) Uani 1 1 d . . . . .
H9A H 0.179778 -0.107407 0.347184 0.043 Uiso 1 1 calc R U . . .
H9B H 0.175119 -0.182222 0.417419 0.043 Uiso 1 1 calc R U . . .
C10 C 0.18263(14) 0.1450(5) 0.5110(2) 0.0360(8) Uani 1 1 d . . . . .
H10A H 0.186024 0.246053 0.490086 0.043 Uiso 1 1 calc R U . . .
H10B H 0.181889 0.166471 0.559803 0.043 Uiso 1 1 calc R U . . .
C11 C 0.22797(15) 0.0424(6) 0.5375(2) 0.0399(9) Uani 1 1 d . . . . .
H11A H 0.226773 -0.052877 0.564877 0.048 Uiso 1 1 calc R U . . .
H11B H 0.259465 0.099554 0.578510 0.048 Uiso 1 1 calc R U . . .
C4 C 0.31684(15) 1.0234(6) 0.2688(2) 0.0422(10) Uani 1 1 d . . . . .
H4A H 0.317552 1.016760 0.219092 0.051 Uiso 1 1 calc R U . . .
H4B H 0.311569 1.134047 0.276658 0.051 Uiso 1 1 calc R U . . .
C5 C 0.32371(16) 0.8703(5) 0.4093(3) 0.0397(9) Uani 1 1 d . . . . .
H5A H 0.329578 0.759323 0.403067 0.048 Uiso 1 1 calc R U . . .
H5B H 0.323040 0.879140 0.458942 0.048 Uiso 1 1 calc R U . . .
C12 C 0.22884(15) -0.0041(6) 0.4636(3) 0.0418(10) Uani 1 1 d . . . . .
H12A H 0.257367 -0.076664 0.482466 0.050 Uiso 1 1 calc R U . . .
H12B H 0.234218 0.090020 0.440306 0.050 Uiso 1 1 calc R U . . .
N1 N 0.40871(10) 1.0657(3) 0.35741(18) 0.0250(5) Uani 1 1 d . . . . .
H1A H 0.408342 1.062706 0.310734 0.038 Uiso 1 1 calc R U . . .
H1B H 0.404336 1.165887 0.367575 0.038 Uiso 1 1 calc R U . . .
H1C H 0.438917 1.029004 0.401514 0.038 Uiso 1 1 calc R U . . .
O1 O 0.000000 0.1329(4) 0.250000 0.0285(7) Uani 1 2 d S T P . .
H1 H 0.019300 0.204439 0.299000 0.11(3) Uiso 1 1 d 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
Bi1 I1 3.0587(2) . ?
Bi1 I1 3.0588(2) 5_666 ?
Bi1 I3 3.0721(2) 5_666 ?
Bi1 I3 3.0721(2) . ?
Bi1 I2 3.1059(2) 5_666 ?
Bi1 I2 3.1059(2) . ?
I3 Cu1 2.7401(13) . ?
I4 Cu1 2.4716(12) 2_655 ?
I4 Cu1 2.5824(12) . ?
Cu1 Cu1 1.401(3) 2_655 ?
C7 C8 1.513(5) . ?
C7 C10 1.530(5) . ?
C1 C5 1.517(6) . ?
C1 C6 1.520(6) . ?
C6 C4 1.533(6) . ?
C8 N2 1.503(4) . ?
C8 C9 1.527(5) . ?
C2 N1 1.503(4) . ?
C2 C3 1.508(5) . ?
C2 C4 1.516(6) . ?
C3 C5 1.533(5) . ?
C9 C12 1.531(6) . ?
C10 C11 1.520(6) . ?
C11 C12 1.519(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Bi1 I1 180.0 . 5_666 ?
I1 Bi1 I3 88.137(6) . 5_666 ?
I1 Bi1 I3 91.862(6) 5_666 5_666 ?
I1 Bi1 I3 91.862(6) . . ?
I1 Bi1 I3 88.138(6) 5_666 . ?
I3 Bi1 I3 180.0 5_666 . ?
I1 Bi1 I2 89.908(6) . 5_666 ?
I1 Bi1 I2 90.092(6) 5_666 5_666 ?
I3 Bi1 I2 87.367(6) 5_666 5_666 ?
I3 Bi1 I2 92.633(6) . 5_666 ?
I1 Bi1 I2 90.093(6) . . ?
I1 Bi1 I2 89.907(6) 5_666 . ?
I3 Bi1 I2 92.632(6) 5_666 . ?
I3 Bi1 I2 87.368(6) . . ?
I2 Bi1 I2 180.0 5_666 . ?
Cu1 I3 Bi1 159.20(3) . . ?
Cu1 I4 Cu1 32.10(7) 2_655 . ?
Cu1 Cu1 I4 78.31(9) 2_655 2_655 ?
Cu1 Cu1 I4 69.59(9) 2_655 . ?
I4 Cu1 I4 142.97(6) 2_655 . ?
Cu1 Cu1 I3 130.87(4) 2_655 . ?
I4 Cu1 I3 104.28(4) 2_655 . ?
I4 Cu1 I3 110.49(4) . . ?
C8 C7 C10 109.8(3) . . ?
C5 C1 C6 111.6(4) . . ?
C1 C6 C4 111.4(4) . . ?
N2 C8 C7 110.3(3) . . ?
N2 C8 C9 108.4(3) . . ?
C7 C8 C9 111.1(3) . . ?
N1 C2 C3 109.7(3) . . ?
N1 C2 C4 108.8(3) . . ?
C3 C2 C4 111.9(3) . . ?
C2 C3 C5 110.0(3) . . ?
C8 C9 C12 109.6(3) . . ?
C11 C10 C7 111.3(3) . . ?
C10 C11 C12 111.6(3) . . ?
C2 C4 C6 109.4(4) . . ?
C1 C5 C3 111.2(3) . . ?
C11 C12 C9 111.0(3) . . ?

_refine_diff_density_max         4.896
_refine_diff_density_min         -1.751
_refine_diff_density_rms         0.218

