# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1967696'
loop_
_audit_author_name
_audit_author_address
ap
;School of Basic Medical Sciences, Guizhou Medical University
China
;
_audit_update_record             
;
2019-11-23 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;
_audit_creation_date             2019-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C148 H106 Cu4 N10 O10'
_chemical_formula_sum            'C148 H106 Cu4 N10 O10'
_chemical_formula_weight         2438.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   11.141(2)
_cell_length_b                   12.787(3)
_cell_length_c                   21.303(4)
_cell_angle_alpha                102.19(3)
_cell_angle_beta                 94.10(3)
_cell_angle_gamma                95.61(3)
_cell_volume                     2938.9(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7631
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      2.2321
_cell_measurement_theta_min      20.3131
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.865
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  0.8321
_exptl_absorpt_correction_T_min  0.1121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.750
_diffrn_reflns_Laue_measured_fraction_max 0.723
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            8341
_diffrn_reflns_point_group_measured_fraction_full 0.750
_diffrn_reflns_point_group_measured_fraction_max 0.723
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.989
_diffrn_reflns_theta_min         1.640
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.750
_diffrn_measured_fraction_theta_max 0.723
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6739
_reflns_number_total             8341
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.868
_refine_diff_density_min         -1.775
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         8341
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0800
_refine_ls_restrained_S_all      1.071
_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)+(0.1146P)²+13.2119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2146
_refine_ls_wR_factor_ref         0.2273
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5-H5
 0.85 with sigma of 0.01
 O5-C74A
 1.45 with sigma of 0.02
 C74A-H5
 1.987182 with sigma of 0.02
 Cu1-H5
 3.008612 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C74) \\sim Ueq, Uanis(C74A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C74) = Uanis(C74A)
4. Others
 Fixed Sof: C74(0.5) H74A(0.5) H74B(0.5) H74C(0.5) C74A(0.5) H74D(0.5)
 H74E(0.5) H74F(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C53(H53), C44(H44), C45(H45), C60(H60), C32(H32), C47(H47), C22(H22),
 C42(H42), C2(H2), C9(H9), C26(H26), C58(H58), C23(H23), C20(H20), C43(H43),
 C56(H56), C36(H36), C37(H37), C31(H31), C3(H3), C62(H62), C50(H50), C66(H66),
 C6(H6), C29(H29), C57(H57), C51(H51), C19(H19), C30(H30), C69(H69), C63(H63),
 C13(H13), C38(H38), C10(H10), C59(H59), C73(H73), C27(H27), C64(H64), C4(H4),
 C11(H11), C12(H12), C5(H5A), C65(H65), C70(H70), C71(H71), C72(H72), C16(H16),
 C18(H18), C17(H17)
5.b Idealised Me refined as rotating group:
 C74(H74A,H74B,H74C), C74A(H74D,H74E,H74F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.28125(7) 0.50730(5) 0.09088(3) 0.0275(2) Uani 1 1 d D . . . .
Cu2 Cu 0.50161(8) 0.40817(6) 0.03504(4) 0.0383(3) Uani 1 1 d . . . . .
O1 O 0.5501(4) 0.5644(3) 0.05076(18) 0.0291(10) Uani 1 1 d . . . . .
O4 O 0.2776(5) 0.1573(4) 0.0698(3) 0.0472(14) Uani 1 1 d . . . . .
O3 O 0.0943(4) 0.5770(4) -0.0605(2) 0.0372(11) Uani 1 1 d . . . . .
O2 O 0.3632(4) 0.4295(3) 0.14313(19) 0.0326(11) Uani 1 1 d . . . . .
N3 N 0.2229(5) 0.3818(4) 0.0121(2) 0.0282(12) Uani 1 1 d . . . . .
N5 N 0.6220(5) 0.3933(4) 0.1018(2) 0.0287(12) Uani 1 1 d . . . . .
N1 N 0.3342(5) 0.6487(4) 0.1472(2) 0.0256(11) Uani 1 1 d . . . . .
N2 N 0.2149(5) 0.5909(4) 0.0348(2) 0.0304(12) Uani 1 1 d . . . . .
N4 N 0.4328(5) 0.2628(4) 0.0389(2) 0.0306(13) Uani 1 1 d . . . . .
O5 O 0.1065(6) 0.4646(5) 0.1409(3) 0.0615(17) Uani 1 1 d D . . . .
H5 H 0.0337(18) 0.480(5) 0.134(3) 0.092 Uiso 1 1 d DR . . A 2
C33 C 0.5257(7) 0.2150(5) 0.0696(3) 0.0345(16) Uani 1 1 d . . . . .
C34 C 0.3174(7) 0.2292(5) 0.0420(3) 0.0335(16) Uani 1 1 d . . . . .
C46 C 0.3028(6) 0.7355(5) 0.1188(3) 0.0283(14) Uani 1 1 d . . . . .
C28 C 0.6251(7) 0.2827(5) 0.1019(3) 0.0322(15) Uani 1 1 d . . . . .
C35 C 0.2262(6) 0.2755(5) 0.0042(3) 0.0327(15) Uani 1 1 d . . . . .
C53 C 0.4929(6) 0.6116(5) 0.2946(3) 0.0286(14) Uani 1 1 d . . . . .
H53 H 0.5036 0.6846 0.3141 0.034 Uiso 1 1 calc R . . . .
C44 C 0.2988(7) 0.9207(5) 0.1143(3) 0.0379(17) Uani 1 1 d . . . . .
H44 H 0.3203 0.9934 0.1328 0.045 Uiso 1 1 calc R . . . .
C45 C 0.3316(7) 0.8436(5) 0.1468(3) 0.0364(16) Uani 1 1 d . . . . .
H45 H 0.3732 0.8646 0.1877 0.044 Uiso 1 1 calc R . . . .
C60 C 0.4298(7) 0.6855(5) 0.4374(3) 0.0360(16) Uani 1 1 d . . . . .
H60 H 0.3749 0.6291 0.4136 0.043 Uiso 1 1 calc R . . . .
C8 C 0.8549(7) 0.9913(5) 0.3680(3) 0.0387(18) Uani 1 1 d . . . . .
C55 C 0.5528(6) 0.6794(5) 0.4344(3) 0.0299(14) Uani 1 1 d . . . . .
C32 C 0.5191(7) 0.1044(5) 0.0673(3) 0.0383(17) Uani 1 1 d . . . . .
H32 H 0.4511 0.0583 0.0470 0.046 Uiso 1 1 calc R . . . .
C40 C 0.1476(6) 0.5392(5) -0.0189(3) 0.0322(15) Uani 1 1 d . . . . .
C47 C 0.3937(6) 0.6640(5) 0.2034(3) 0.0271(13) Uani 1 1 d . . . . .
H47 H 0.4136 0.7346 0.2266 0.032 Uiso 1 1 calc R . . . .
C24 C 0.6087(6) 0.6256(5) 0.1041(3) 0.0306(15) Uani 1 1 d . . . . .
C15 C 0.9228(7) 0.7923(5) 0.2960(3) 0.0351(16) Uani 1 1 d . . . . .
C21 C 0.7326(6) 0.7623(5) 0.2182(3) 0.0333(15) Uani 1 1 d . . . . .
C41 C 0.2370(6) 0.7030(5) 0.0576(3) 0.0311(14) Uani 1 1 d . . . . .
C48 C 0.4310(6) 0.5796(4) 0.2325(3) 0.0267(14) Uani 1 1 d . . . . .
C61 C 0.7340(7) 0.5645(5) 0.4920(3) 0.0351(16) Uani 1 1 d . . . . .
C22 C 0.6675(6) 0.8042(5) 0.1732(3) 0.0334(15) Uani 1 1 d . . . . .
H22 H 0.6648 0.8782 0.1805 0.040 Uiso 1 1 calc R . . . .
C7 C 0.7708(7) 0.9206(5) 0.3145(3) 0.0360(16) Uani 1 1 d . . . . .
C42 C 0.2035(7) 0.7817(5) 0.0256(3) 0.0383(17) Uani 1 1 d . . . . .
H42 H 0.1605 0.7616 -0.0149 0.046 Uiso 1 1 calc R . . . .
C2 C 0.5520(7) 0.9140(5) 0.3355(3) 0.0424(19) Uani 1 1 d . . . . .
H2 H 0.5638 0.8585 0.3565 0.051 Uiso 1 1 calc R . . . .
C1 C 0.6457(7) 0.9568(5) 0.3070(3) 0.0360(17) Uani 1 1 d . . . . .
C9 C 0.8216(8) 1.0162(6) 0.4303(3) 0.047(2) Uani 1 1 d . . . . .
H9 H 0.7478 0.9851 0.4395 0.056 Uiso 1 1 calc R . . . .
C26 C 0.7368(6) 0.6518(5) 0.2052(3) 0.0307(14) Uani 1 1 d . . . . .
H26 H 0.7820 0.6229 0.2344 0.037 Uiso 1 1 calc R . . . .
C25 C 0.6763(6) 0.5821(5) 0.1503(3) 0.0295(14) Uani 1 1 d . . . . .
C49 C 0.4150(6) 0.4678(5) 0.2014(3) 0.0291(14) Uani 1 1 d . . . . .
C58 C 0.4692(7) 0.8585(5) 0.5095(3) 0.0427(18) Uani 1 1 d . . . . .
H58 H 0.4415 0.9175 0.5355 0.051 Uiso 1 1 calc R . . . .
C23 C 0.6066(6) 0.7384(5) 0.1179(3) 0.0312(15) Uani 1 1 d . . . . .
H23 H 0.5632 0.7692 0.0890 0.037 Uiso 1 1 calc R . . . .
C52 C 0.5389(6) 0.5406(5) 0.3283(3) 0.0324(15) Uani 1 1 d . . . . .
C20 C 0.9398(7) 0.7515(6) 0.3507(3) 0.0418(18) Uani 1 1 d . . . . .
H20 H 0.8783 0.7505 0.3779 0.050 Uiso 1 1 calc R . . . .
C43 C 0.2340(7) 0.8897(5) 0.0541(3) 0.0406(18) Uani 1 1 d . . . . .
H43 H 0.2108 0.9418 0.0327 0.049 Uiso 1 1 calc R . . . .
C54 C 0.5991(6) 0.5819(5) 0.3957(3) 0.0324(15) Uani 1 1 d . . . . .
C56 C 0.6333(7) 0.7679(5) 0.4671(3) 0.0358(16) Uani 1 1 d . . . . .
H56 H 0.7159 0.7679 0.4629 0.043 Uiso 1 1 calc R . . . .
C36 C 0.1446(6) 0.2016(5) -0.0417(3) 0.0349(16) Uani 1 1 d . . . . .
H36 H 0.1451 0.1279 -0.0451 0.042 Uiso 1 1 calc R . . . .
C37 C 0.0661(7) 0.2382(5) -0.0806(3) 0.0393(17) Uani 1 1 d . . . . .
H37 H 0.0119 0.1899 -0.1108 0.047 Uiso 1 1 calc R . . . .
C31 C 0.6156(8) 0.0646(6) 0.0956(3) 0.0442(19) Uani 1 1 d . . . . .
H31 H 0.6132 -0.0091 0.0930 0.053 Uiso 1 1 calc R . . . .
C39 C 0.1449(6) 0.4193(5) -0.0283(3) 0.0296(14) Uani 1 1 d . . . . .
C3 C 0.4384(7) 0.9527(7) 0.3334(4) 0.049(2) Uani 1 1 d . . . . .
H3 H 0.3757 0.9228 0.3530 0.059 Uiso 1 1 calc R . . . .
C62 C 0.8582(7) 0.5690(5) 0.5082(3) 0.0383(17) Uani 1 1 d . . . . .
H62 H 0.9097 0.5563 0.4756 0.046 Uiso 1 1 calc R . . . .
C50 C 0.4638(6) 0.3961(5) 0.2351(3) 0.0325(15) Uani 1 1 d . . . . .
H50 H 0.4574 0.3234 0.2153 0.039 Uiso 1 1 calc R . . . .
C14 C 0.8062(6) 0.8307(5) 0.2781(3) 0.0352(16) Uani 1 1 d . . . . .
C68 C 0.7490(6) 0.4487(5) 0.3811(3) 0.0328(15) Uani 1 1 d . . . . .
C66 C 0.6612(7) 0.5819(5) 0.5412(3) 0.0386(17) Uani 1 1 d . . . . .
H66 H 0.5778 0.5776 0.5319 0.046 Uiso 1 1 calc R . . . .
C6 C 0.6297(8) 1.0413(6) 0.2759(4) 0.047(2) Uani 1 1 d . . . . .
H6 H 0.6933 1.0720 0.2573 0.057 Uiso 1 1 calc R . . . .
C29 C 0.7224(7) 0.2408(5) 0.1298(3) 0.0365(16) Uani 1 1 d . . . . .
H29 H 0.7913 0.2860 0.1496 0.044 Uiso 1 1 calc R . . . .
C57 C 0.5911(8) 0.8567(5) 0.5059(3) 0.046(2) Uani 1 1 d . . . . .
H57 H 0.6454 0.9139 0.5291 0.056 Uiso 1 1 calc R . . . .
C51 C 0.5211(6) 0.4304(5) 0.2968(3) 0.0325(15) Uani 1 1 d . . . . .
H51 H 0.5488 0.3798 0.3181 0.039 Uiso 1 1 calc R . . . .
C19 C 1.0476(8) 0.7119(6) 0.3654(4) 0.055(2) Uani 1 1 d . . . . .
H19 H 1.0572 0.6860 0.4029 0.066 Uiso 1 1 calc R . . . .
C30 C 0.7145(8) 0.1322(6) 0.1275(3) 0.048(2) Uani 1 1 d . . . . .
H30 H 0.7767 0.1042 0.1477 0.058 Uiso 1 1 calc R . . . .
C69 C 0.8090(7) 0.4667(6) 0.3302(3) 0.0387(17) Uani 1 1 d . . . . .
H69 H 0.8125 0.5341 0.3199 0.046 Uiso 1 1 calc R . . . .
C63 C 0.9063(8) 0.5922(6) 0.5724(4) 0.052(2) Uani 1 1 d . . . . .
H63 H 0.9893 0.5946 0.5825 0.062 Uiso 1 1 calc R . . . .
C13 C 0.9664(8) 1.0384(6) 0.3554(4) 0.051(2) Uani 1 1 d . . . . .
H13 H 0.9913 1.0225 0.3140 0.062 Uiso 1 1 calc R . . . .
C67 C 0.6873(6) 0.5352(5) 0.4213(3) 0.0302(14) Uani 1 1 d . . . . .
C38 C 0.0660(6) 0.3484(5) -0.0755(3) 0.0341(15) Uani 1 1 d . . . . .
H38 H 0.0140 0.3744 -0.1033 0.041 Uiso 1 1 calc R . . . .
C10 C 0.8966(8) 1.0867(6) 0.4791(4) 0.051(2) Uani 1 1 d . . . . .
H10 H 0.8735 1.1019 0.5208 0.061 Uiso 1 1 calc R . . . .
C59 C 0.3861(8) 0.7748(6) 0.4753(3) 0.0436(19) Uani 1 1 d . . . . .
H59 H 0.3034 0.7776 0.4774 0.052 Uiso 1 1 calc R . . . .
C73 C 0.7444(7) 0.3466(5) 0.3977(3) 0.044(2) Uani 1 1 d . . . . .
H73 H 0.7047 0.3333 0.4327 0.053 Uiso 1 1 calc R . . . .
C27 C 0.6809(6) 0.4695(5) 0.1456(3) 0.0303(14) Uani 1 1 d . . . . .
H27 H 0.7307 0.4496 0.1769 0.036 Uiso 1 1 calc R . . . .
C64 C 0.8313(8) 0.6113(6) 0.6205(3) 0.049(2) Uani 1 1 d . . . . .
H64 H 0.8629 0.6279 0.6635 0.059 Uiso 1 1 calc R . . . .
C4 C 0.4197(9) 1.0344(7) 0.3026(4) 0.060(3) Uani 1 1 d . . . . .
H4 H 0.3446 1.0603 0.3011 0.072 Uiso 1 1 calc R . . . .
C11 C 1.0046(8) 1.1340(6) 0.4657(4) 0.056(2) Uani 1 1 d . . . . .
H11 H 1.0540 1.1831 0.4979 0.067 Uiso 1 1 calc R . . . .
C12 C 1.0393(8) 1.1085(6) 0.4045(4) 0.056(2) Uani 1 1 d . . . . .
H12 H 1.1138 1.1392 0.3958 0.067 Uiso 1 1 calc R . . . .
C5 C 0.5152(10) 1.0784(6) 0.2733(4) 0.061(3) Uani 1 1 d . . . . .
H5A H 0.5026 1.1331 0.2518 0.074 Uiso 1 1 calc R . . . .
C65 C 0.7109(8) 0.6059(6) 0.6051(3) 0.0459(19) Uani 1 1 d . . . . .
H65 H 0.6599 0.6186 0.6379 0.055 Uiso 1 1 calc R . . . .
C70 C 0.8656(8) 0.3852(8) 0.2932(3) 0.055(2) Uani 1 1 d . . . . .
H70 H 0.9077 0.3982 0.2589 0.066 Uiso 1 1 calc R . . . .
C71 C 0.8580(9) 0.2850(7) 0.3083(4) 0.069(3) Uani 1 1 d . . . . .
H71 H 0.8921 0.2292 0.2829 0.083 Uiso 1 1 calc R . . . .
C72 C 0.8013(9) 0.2675(6) 0.3599(4) 0.062(3) Uani 1 1 d . . . . .
H72 H 0.8004 0.2004 0.3703 0.075 Uiso 1 1 calc R . . . .
C16 C 1.0171(8) 0.7951(10) 0.2564(4) 0.075(3) Uani 1 1 d . . . . .
H16 H 1.0071 0.8222 0.2194 0.090 Uiso 1 1 calc R . . . .
C18 C 1.1373(11) 0.7099(11) 0.3276(5) 0.099(5) Uani 1 1 d . . . . .
H18 H 1.2063 0.6783 0.3366 0.119 Uiso 1 1 calc R . . . .
C17 C 1.1257(11) 0.7578(16) 0.2720(5) 0.133(7) Uani 1 1 d . . . . .
H17 H 1.1902 0.7635 0.2471 0.159 Uiso 1 1 calc R . . . .
C74 C 0.087(3) 0.500(2) 0.2002(12) 0.104(6) Uani 0.5 1 d . U P B 1
H74A H 0.1595 0.5023 0.2277 0.155 Uiso 0.5 1 calc GR . P B 1
H74B H 0.0234 0.4534 0.2116 0.155 Uiso 0.5 1 calc GR . P B 1
H74C H 0.0630 0.5715 0.2052 0.155 Uiso 0.5 1 calc GR . P B 1
C74A C 0.104(3) 0.3648(17) 0.1659(12) 0.104(6) Uani 0.5 1 d D U P B 2
H74D H 0.1603 0.3200 0.1449 0.155 Uiso 0.5 1 calc GR . P B 2
H74E H 0.0241 0.3268 0.1575 0.155 Uiso 0.5 1 calc GR . P B 2
H74F H 0.1271 0.3831 0.2116 0.155 Uiso 0.5 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.887(4) . ?
Cu1 N3 2.078(5) . ?
Cu1 N1 1.957(5) . ?
Cu1 N2 1.920(5) . ?
Cu1 O5 2.358(7) . ?
Cu2 Cu2 3.0388(18) 2_665 ?
Cu2 O1 1.969(4) . ?
Cu2 O1 1.989(4) 2_665 ?
Cu2 N5 1.936(5) . ?
Cu2 N4 1.960(5) . ?
O1 Cu2 1.989(4) 2_665 ?
O1 C24 1.322(6) . ?
O4 C34 1.256(8) . ?
O3 C40 1.238(7) . ?
O2 C49 1.304(7) . ?
N3 C35 1.338(8) . ?
N3 C39 1.369(8) . ?
N5 C28 1.419(8) . ?
N5 C27 1.286(7) . ?
N1 C46 1.431(7) . ?
N1 C47 1.294(7) . ?
N2 C40 1.329(8) . ?
N2 C41 1.404(8) . ?
N4 C33 1.438(8) . ?
N4 C34 1.327(9) . ?
O5 H5 0.863(10) . ?
O5 C74 1.29(3) . ?
O5 C74A 1.482(16) . ?
C33 C28 1.378(9) . ?
C33 C32 1.400(9) . ?
C34 C35 1.494(9) . ?
C46 C45 1.382(8) . ?
C46 C41 1.409(8) . ?
C28 C29 1.404(9) . ?
C35 C36 1.412(8) . ?
C53 H53 0.9300 . ?
C53 C48 1.407(7) . ?
C53 C52 1.384(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.380(9) . ?
C44 C43 1.386(9) . ?
C45 H45 0.9300 . ?
C60 H60 0.9300 . ?
C60 C55 1.386(10) . ?
C60 C59 1.403(9) . ?
C8 C7 1.498(8) . ?
C8 C9 1.383(11) . ?
C8 C13 1.396(12) . ?
C55 C54 1.500(8) . ?
C55 C56 1.397(9) . ?
C32 H32 0.9300 . ?
C32 C31 1.387(10) . ?
C40 C39 1.500(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.433(8) . ?
C24 C25 1.433(8) . ?
C24 C23 1.412(8) . ?
C15 C20 1.382(10) . ?
C15 C14 1.486(9) . ?
C15 C16 1.396(12) . ?
C21 C22 1.387(9) . ?
C21 C26 1.387(9) . ?
C21 C14 1.517(8) . ?
C41 C42 1.394(9) . ?
C48 C49 1.431(7) . ?
C61 C62 1.394(10) . ?
C61 C66 1.365(10) . ?
C61 C67 1.515(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(8) . ?
C7 C1 1.519(10) . ?
C7 C14 1.354(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.384(9) . ?
C2 H2 0.9300 . ?
C2 C1 1.369(12) . ?
C2 C3 1.405(11) . ?
C1 C6 1.401(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(10) . ?
C26 H26 0.9300 . ?
C26 C25 1.394(8) . ?
C25 C27 1.428(8) . ?
C49 C50 1.403(8) . ?
C58 H58 0.9300 . ?
C58 C57 1.367(12) . ?
C58 C59 1.383(11) . ?
C23 H23 0.9300 . ?
C52 C54 1.504(8) . ?
C52 C51 1.415(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.389(11) . ?
C43 H43 0.9300 . ?
C54 C67 1.340(9) . ?
C56 H56 0.9300 . ?
C56 C57 1.399(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.346(10) . ?
C37 H37 0.9300 . ?
C37 C38 1.390(9) . ?
C31 H31 0.9300 . ?
C31 C30 1.370(11) . ?
C39 C38 1.393(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(13) . ?
C62 H62 0.9300 . ?
C62 C63 1.393(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.382(8) . ?
C68 C69 1.363(10) . ?
C68 C67 1.503(9) . ?
C68 C73 1.419(10) . ?
C66 H66 0.9300 . ?
C66 C65 1.391(9) . ?
C6 H6 0.9300 . ?
C6 C5 1.405(12) . ?
C29 H29 0.9300 . ?
C29 C30 1.373(10) . ?
C57 H57 0.9300 . ?
C51 H51 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.326(15) . ?
C30 H30 0.9300 . ?
C69 H69 0.9300 . ?
C69 C70 1.400(10) . ?
C63 H63 0.9300 . ?
C63 C64 1.366(12) . ?
C13 H13 0.9300 . ?
C13 C12 1.377(10) . ?
C38 H38 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.370(13) . ?
C59 H59 0.9300 . ?
C73 H73 0.9300 . ?
C73 C72 1.390(11) . ?
C27 H27 0.9300 . ?
C64 H64 0.9300 . ?
C64 C65 1.350(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.401(14) . ?
C11 H11 0.9300 . ?
C11 C12 1.369(13) . ?
C12 H12 0.9300 . ?
C5 H5A 0.9300 . ?
C65 H65 0.9300 . ?
C70 H70 0.9300 . ?
C70 C71 1.382(14) . ?
C71 H71 0.9300 . ?
C71 C72 1.354(15) . ?
C72 H72 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.387(13) . ?
C18 H18 0.9300 . ?
C18 C17 1.447(19) . ?
C17 H17 0.9300 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C74A H74D 0.9600 . ?
C74A H74E 0.9600 . ?
C74A H74F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 N3 98.81(17) . . ?
O2 Cu1 N1 95.09(18) . . ?
O2 Cu1 N2 173.7(2) . . ?
O2 Cu1 O5 86.8(2) . . ?
N3 Cu1 O5 90.0(2) . . ?
N1 Cu1 N3 164.4(2) . . ?
N1 Cu1 O5 97.8(2) . . ?
N2 Cu1 N3 82.01(19) . . ?
N2 Cu1 N1 83.40(19) . . ?
N2 Cu1 O5 99.4(2) . . ?
O1 Cu2 Cu2 39.60(11) 2_665 2_665 ?
O1 Cu2 Cu2 40.08(11) . 2_665 ?
O1 Cu2 O1 79.68(16) . 2_665 ?
N5 Cu2 Cu2 127.06(16) . 2_665 ?
N5 Cu2 O1 91.59(18) . . ?
N5 Cu2 O1 153.3(2) . 2_665 ?
N5 Cu2 N4 85.4(2) . . ?
N4 Cu2 Cu2 147.04(14) . 2_665 ?
N4 Cu2 O1 108.83(18) . 2_665 ?
N4 Cu2 O1 165.7(2) . . ?
Cu2 O1 Cu2 100.32(16) . 2_665 ?
C24 O1 Cu2 126.1(4) . . ?
C24 O1 Cu2 133.4(4) . 2_665 ?
C49 O2 Cu1 126.2(4) . . ?
C35 N3 Cu1 130.7(4) . . ?
C35 N3 C39 119.3(5) . . ?
C39 N3 Cu1 107.8(4) . . ?
C28 N5 Cu2 109.7(4) . . ?
C27 N5 Cu2 126.9(4) . . ?
C27 N5 C28 122.9(5) . . ?
C46 N1 Cu1 112.6(3) . . ?
C47 N1 Cu1 124.6(4) . . ?
C47 N1 C46 122.8(5) . . ?
C40 N2 Cu1 118.4(4) . . ?
C40 N2 C41 126.4(5) . . ?
C41 N2 Cu1 115.1(4) . . ?
C33 N4 Cu2 107.3(4) . . ?
C34 N4 Cu2 127.1(4) . . ?
C34 N4 C33 119.3(5) . . ?
Cu1 O5 H5 129(2) . . ?
C74 O5 Cu1 127.0(14) . . ?
C74A O5 Cu1 115.3(13) . . ?
C74A O5 H5 110(2) . . ?
C28 C33 N4 117.4(5) . . ?
C28 C33 C32 119.8(6) . . ?
C32 C33 N4 122.8(6) . . ?
O4 C34 N4 126.6(6) . . ?
O4 C34 C35 116.9(6) . . ?
N4 C34 C35 116.3(6) . . ?
C45 C46 N1 125.2(5) . . ?
C45 C46 C41 120.3(5) . . ?
C41 C46 N1 114.5(5) . . ?
C33 C28 N5 115.1(5) . . ?
C33 C28 C29 120.5(6) . . ?
C29 C28 N5 124.4(6) . . ?
N3 C35 C34 122.2(5) . . ?
N3 C35 C36 121.1(6) . . ?
C36 C35 C34 116.7(5) . . ?
C48 C53 H53 118.2 . . ?
C52 C53 H53 118.2 . . ?
C52 C53 C48 123.7(5) . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C43 120.0(6) . . ?
C43 C44 H44 120.0 . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.3(6) . . ?
C44 C45 H45 119.9 . . ?
C55 C60 H60 119.2 . . ?
C55 C60 C59 121.6(6) . . ?
C59 C60 H60 119.2 . . ?
C9 C8 C7 121.0(7) . . ?
C9 C8 C13 118.5(7) . . ?
C13 C8 C7 120.4(7) . . ?
C60 C55 C54 121.3(6) . . ?
C60 C55 C56 118.2(6) . . ?
C56 C55 C54 120.5(6) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 C33 118.8(7) . . ?
C31 C32 H32 120.6 . . ?
O3 C40 N2 128.9(6) . . ?
O3 C40 C39 119.3(5) . . ?
N2 C40 C39 111.7(5) . . ?
N1 C47 H47 117.7 . . ?
N1 C47 C48 124.5(5) . . ?
C48 C47 H47 117.7 . . ?
O1 C24 C25 122.4(5) . . ?
O1 C24 C23 120.6(5) . . ?
C23 C24 C25 117.0(5) . . ?
C20 C15 C14 121.4(7) . . ?
C20 C15 C16 118.8(7) . . ?
C16 C15 C14 119.8(7) . . ?
C22 C21 C14 123.9(6) . . ?
C26 C21 C22 117.6(5) . . ?
C26 C21 C14 118.4(6) . . ?
N2 C41 C46 114.3(5) . . ?
C42 C41 N2 126.9(5) . . ?
C42 C41 C46 118.8(5) . . ?
C53 C48 C47 116.5(5) . . ?
C53 C48 C49 119.0(5) . . ?
C49 C48 C47 124.5(5) . . ?
C62 C61 C67 118.2(6) . . ?
C66 C61 C62 117.8(6) . . ?
C66 C61 C67 123.9(6) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.5(6) . . ?
C23 C22 H22 119.2 . . ?
C8 C7 C1 114.6(5) . . ?
C14 C7 C8 120.8(6) . . ?
C14 C7 C1 124.6(5) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.1(6) . . ?
C43 C42 H42 119.9 . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.0(8) . . ?
C3 C2 H2 119.5 . . ?
C2 C1 C7 120.3(6) . . ?
C2 C1 C6 120.2(7) . . ?
C6 C1 C7 119.3(8) . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(9) . . ?
C10 C9 H9 119.5 . . ?
C21 C26 H26 118.5 . . ?
C21 C26 C25 123.0(6) . . ?
C25 C26 H26 118.5 . . ?
C26 C25 C24 119.2(5) . . ?
C26 C25 C27 116.9(5) . . ?
C27 C25 C24 123.8(5) . . ?
O2 C49 C48 124.2(5) . . ?
O2 C49 C50 118.4(5) . . ?
C50 C49 C48 117.3(5) . . ?
C57 C58 H58 119.2 . . ?
C57 C58 C59 121.7(6) . . ?
C59 C58 H58 119.2 . . ?
C24 C23 H23 119.2 . . ?
C22 C23 C24 121.7(5) . . ?
C22 C23 H23 119.2 . . ?
C53 C52 C54 119.9(5) . . ?
C53 C52 C51 116.3(5) . . ?
C51 C52 C54 123.8(5) . . ?
C15 C20 H20 119.6 . . ?
C15 C20 C19 120.8(9) . . ?
C19 C20 H20 119.6 . . ?
C44 C43 H43 119.7 . . ?
C42 C43 C44 120.5(6) . . ?
C42 C43 H43 119.7 . . ?
C55 C54 C52 115.9(5) . . ?
C67 C54 C55 120.8(5) . . ?
C67 C54 C52 123.3(5) . . ?
C55 C56 H56 119.7 . . ?
C55 C56 C57 120.7(7) . . ?
C57 C56 H56 119.7 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(6) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(6) . . ?
C38 C37 H37 120.0 . . ?
C32 C31 H31 119.4 . . ?
C30 C31 C32 121.1(6) . . ?
C30 C31 H31 119.4 . . ?
N3 C39 C40 117.2(5) . . ?
N3 C39 C38 120.9(6) . . ?
C38 C39 C40 121.9(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(9) . . ?
C4 C3 H3 119.9 . . ?
C61 C62 H62 119.5 . . ?
C63 C62 C61 121.0(7) . . ?
C63 C62 H62 119.5 . . ?
C49 C50 H50 119.0 . . ?
C51 C50 C49 121.9(5) . . ?
C51 C50 H50 119.0 . . ?
C15 C14 C21 115.5(5) . . ?
C7 C14 C15 120.4(5) . . ?
C7 C14 C21 124.1(6) . . ?
C69 C68 C67 121.5(6) . . ?
C69 C68 C73 120.1(6) . . ?
C73 C68 C67 118.4(6) . . ?
C61 C66 H66 119.8 . . ?
C61 C66 C65 120.5(7) . . ?
C65 C66 H66 119.8 . . ?
C1 C6 H6 120.8 . . ?
C1 C6 C5 118.4(9) . . ?
C5 C6 H6 120.8 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.1(7) . . ?
C30 C29 H29 120.4 . . ?
C58 C57 C56 119.4(7) . . ?
C58 C57 H57 120.3 . . ?
C56 C57 H57 120.3 . . ?
C52 C51 H51 119.1 . . ?
C50 C51 C52 121.8(6) . . ?
C50 C51 H51 119.1 . . ?
C20 C19 H19 119.0 . . ?
C18 C19 C20 121.9(9) . . ?
C18 C19 H19 119.0 . . ?
C31 C30 C29 120.5(6) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C68 C69 H69 119.6 . . ?
C68 C69 C70 120.8(7) . . ?
C70 C69 H69 119.6 . . ?
C62 C63 H63 120.1 . . ?
C64 C63 C62 119.8(7) . . ?
C64 C63 H63 120.1 . . ?
C8 C13 H13 120.2 . . ?
C12 C13 C8 119.6(8) . . ?
C12 C13 H13 120.2 . . ?
C54 C67 C61 123.6(6) . . ?
C54 C67 C68 122.1(5) . . ?
C68 C67 C61 114.3(5) . . ?
C37 C38 C39 118.9(6) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(8) . . ?
C11 C10 H10 120.0 . . ?
C60 C59 H59 120.9 . . ?
C58 C59 C60 118.3(8) . . ?
C58 C59 H59 120.9 . . ?
C68 C73 H73 121.2 . . ?
C72 C73 C68 117.6(8) . . ?
C72 C73 H73 121.2 . . ?
N5 C27 C25 125.7(5) . . ?
N5 C27 H27 117.2 . . ?
C25 C27 H27 117.2 . . ?
C63 C64 H64 120.3 . . ?
C65 C64 C63 119.4(7) . . ?
C65 C64 H64 120.3 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.1(8) . . ?
C5 C4 H4 120.5 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.5(7) . . ?
C12 C11 H11 120.3 . . ?
C13 C12 H12 119.3 . . ?
C11 C12 C13 121.5(9) . . ?
C11 C12 H12 119.3 . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 C6 121.2(8) . . ?
C4 C5 H5A 119.4 . . ?
C66 C65 H65 119.2 . . ?
C64 C65 C66 121.5(8) . . ?
C64 C65 H65 119.2 . . ?
C69 C70 H70 120.5 . . ?
C71 C70 C69 119.0(9) . . ?
C71 C70 H70 120.5 . . ?
C70 C71 H71 119.8 . . ?
C72 C71 C70 120.4(7) . . ?
C72 C71 H71 119.8 . . ?
C73 C72 H72 119.0 . . ?
C71 C72 C73 122.0(8) . . ?
C71 C72 H72 119.0 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(10) . . ?
C17 C16 H16 119.8 . . ?
C19 C18 H18 120.6 . . ?
C19 C18 C17 118.8(9) . . ?
C17 C18 H18 120.6 . . ?
C16 C17 C18 119.1(12) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
O5 C74 H74A 109.5 . . ?
O5 C74 H74B 109.5 . . ?
O5 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O5 C74A H74D 109.5 . . ?
O5 C74A H74E 109.5 . . ?
O5 C74A H74F 109.5 . . ?
H74D C74A H74E 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 217 49 ' '
_platon_squeeze_details          
;
;


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1967709'
loop_
_audit_author_name
_audit_author_address
'SHIFF BASE'
;School of Basic Medical Sciences, Guizhou Medical University
China
;
_audit_update_record             
;
2019-11-24 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;
_audit_creation_date             2019-11-24
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C73 H53 N5 O4, 2(C H Cl3)'
_chemical_formula_sum            'C75 H55 Cl6 N5 O4'
_chemical_formula_weight         1302.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

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

_cell_length_a                   9.7778(9)
_cell_length_b                   15.7759(14)
_cell_length_c                   21.756(2)
_cell_angle_alpha                91.503(3)
_cell_angle_beta                 97.715(3)
_cell_angle_gamma                107.927(3)
_cell_volume                     3156.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.922
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48675
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.490
_diffrn_ambient_temperature      223.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6712
_reflns_number_total             11027
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.985
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         11027
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1644
_refine_ls_R_factor_gt           0.1089
_refine_ls_restrained_S_all      1.023
_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)+(0.1753P)²+8.3522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2977
_refine_ls_wR_factor_ref         0.3285
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C55(H55), C71(H71)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C11(H11), C12(H12), C13(H13), C14(H14), C21(H21), C22(H22), C24(H24),
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
 C41(H41), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C51(H51), C52(H52), C53(H53), C54(H54), C60(H60), C61(H61), C62(H62),
 C63(H63), C64(H64), C65(H65), C67(H67), C68(H68), C69(H69), C70(H70), C72(H72),
  C73(H73), 74(H), C75(H75), N1(H1), N2(H2)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2A), O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4980(6) 0.6982(3) 0.1335(2) 0.0261(11) Uani 1 1 d . . . . .
C2 C 0.6272(5) 0.7029(3) 0.1714(2) 0.0238(11) Uani 1 1 d . . . . .
C3 C 0.5318(6) 0.8185(3) 0.3003(2) 0.0261(11) Uani 1 1 d . . . . .
C4 C 0.6387(5) 0.6260(3) 0.1989(3) 0.0267(11) Uani 1 1 d . . . . .
H4 H 0.7264 0.6285 0.2238 0.032 Uiso 1 1 calc R . . . .
C5 C 0.1921(5) 0.7279(3) 0.1909(2) 0.0278(12) Uani 1 1 d . . . . .
C6 C 0.4851(6) 0.3816(3) 0.1922(3) 0.0284(12) Uani 1 1 d . . . . .
C7 C 0.4856(6) 0.3001(3) 0.2267(2) 0.0278(12) Uani 1 1 d . . . . .
C8 C 0.5262(5) 0.5463(3) 0.1909(3) 0.0289(12) Uani 1 1 d . . . . .
C9 C 0.5442(5) 0.4648(3) 0.2201(3) 0.0280(12) Uani 1 1 d . . . . .
C10 C 0.1417(5) 0.7520(3) 0.1326(3) 0.0287(12) Uani 1 1 d . . . . .
C11 C 0.3825(5) 0.6204(3) 0.1262(3) 0.0291(12) Uani 1 1 d . . . . .
H11 H 0.2948 0.6180 0.1013 0.035 Uiso 1 1 calc R . . . .
C12 C 0.3952(6) 0.5463(3) 0.1551(3) 0.0315(13) Uani 1 1 d . . . . .
H12 H 0.3143 0.4944 0.1509 0.038 Uiso 1 1 calc R . . . .
C13 C 0.4008(6) 0.7590(3) 0.2647(2) 0.0277(12) Uani 1 1 d . . . . .
H13 H 0.3729 0.6980 0.2720 0.033 Uiso 1 1 calc R . . . .
C14 C 0.7485(6) 0.7847(3) 0.1844(2) 0.0285(12) Uani 1 1 d . . . . .
H14 H 0.8308 0.7847 0.2122 0.034 Uiso 1 1 calc R . . . .
C15 C 0.5893(6) 0.9075(4) 0.2856(2) 0.0314(12) Uani 1 1 d . . . . .
C16 C 0.4193(6) 0.3614(3) 0.1258(3) 0.0293(12) Uani 1 1 d . . . . .
C17 C 0.6376(6) 0.4842(3) 0.2818(3) 0.0319(13) Uani 1 1 d . . . . .
C18 C 0.8699(6) 0.9341(3) 0.1724(2) 0.0299(12) Uani 1 1 d . . . . .
C19 C 0.5218(6) 1.0592(3) 0.0717(2) 0.0311(13) Uani 1 1 d . . . . .
C20 C 0.8503(6) 1.0165(3) 0.1600(2) 0.0310(12) Uani 1 1 d . . . . .
C21 C 0.4850(8) 1.1184(4) 0.0318(3) 0.0410(15) Uani 1 1 d . . . . .
H21 H 0.5565 1.1699 0.0228 0.049 Uiso 1 1 calc R . . . .
C22 C 0.2398(7) 1.0244(4) 0.0197(3) 0.0380(14) Uani 1 1 d . . . . .
H22 H 0.1415 1.0110 0.0024 0.046 Uiso 1 1 calc R . . . .
C23 C 0.7222(7) 0.8442(4) 0.3897(3) 0.0414(15) Uani 1 1 d . . . . .
C24 C 0.3438(8) 1.1007(4) 0.0059(3) 0.0429(16) Uani 1 1 d . . . . .
H24 H 0.3168 1.1400 -0.0213 0.051 Uiso 1 1 calc R . . . .
C25 C 0.4858(7) 0.1492(4) 0.2900(3) 0.0483(16) Uani 1 1 d . . . . .
H25 H 0.4882 0.0990 0.3118 0.058 Uiso 1 1 calc R . . . .
C26 C 0.2345(7) 0.2679(4) 0.0462(3) 0.0439(15) Uani 1 1 d . . . . .
H26 H 0.1472 0.2207 0.0352 0.053 Uiso 1 1 calc R . . . .
C27 C 0.4875(7) 0.4070(4) 0.0790(3) 0.0397(14) Uani 1 1 d . . . . .
H27 H 0.5732 0.4554 0.0896 0.048 Uiso 1 1 calc R . . . .
C28 C 0.7530(7) 0.4493(4) 0.2943(3) 0.0468(16) Uani 1 1 d . . . . .
H28 H 0.7665 0.4092 0.2647 0.056 Uiso 1 1 calc R . . . .
C29 C 1.0088(6) 0.9316(4) 0.1942(3) 0.0403(14) Uani 1 1 d . . . . .
H29 H 1.0233 0.8763 0.2014 0.048 Uiso 1 1 calc R . . . .
C30 C 1.0232(6) 0.8579(4) 0.4342(3) 0.0418(15) Uani 1 1 d . . . . .
C31 C 0.7151(7) 0.9615(4) 0.3204(3) 0.0430(15) Uani 1 1 d . . . . .
H31 H 0.7573 1.0200 0.3093 0.052 Uiso 1 1 calc R . . . .
C32 C -0.0161(6) 0.5955(4) 0.1785(3) 0.0462(16) Uani 1 1 d . . . . .
H32 H -0.0709 0.5431 0.1944 0.055 Uiso 1 1 calc R . . . .
C33 C 0.9682(7) 1.0933(4) 0.1727(3) 0.0471(17) Uani 1 1 d . . . . .
H33 H 0.9553 1.1492 0.1664 0.056 Uiso 1 1 calc R . . . .
C34 C 0.5375(7) 0.1618(4) 0.2348(3) 0.0489(17) Uani 1 1 d . . . . .
H34 H 0.5743 0.1192 0.2183 0.059 Uiso 1 1 calc R . . . .
C35 C 0.4302(7) 0.2107(4) 0.3132(3) 0.0500(17) Uani 1 1 d . . . . .
H35 H 0.3916 0.2015 0.3506 0.060 Uiso 1 1 calc R . . . .
C36 C -0.0617(6) 0.6182(4) 0.1202(3) 0.0431(15) Uani 1 1 d . . . . .
H36 H -0.1469 0.5805 0.0961 0.052 Uiso 1 1 calc R . . . .
C37 C 0.7806(6) 0.9308(4) 0.3717(3) 0.0426(15) Uani 1 1 d . . . . .
H37 H 0.8665 0.9691 0.3950 0.051 Uiso 1 1 calc R . . . .
C38 C 0.6233(7) 0.5426(4) 0.3271(3) 0.0437(15) Uani 1 1 d . . . . .
H38 H 0.5477 0.5679 0.3197 0.052 Uiso 1 1 calc R . . . .
C39 C 0.3061(8) 0.3139(4) 0.0005(3) 0.0482(17) Uani 1 1 d . . . . .
H39 H 0.2679 0.2978 -0.0417 0.058 Uiso 1 1 calc R . . . .
C40 C 0.4318(8) 0.3824(4) 0.0168(3) 0.0461(16) Uani 1 1 d . . . . .
H40 H 0.4810 0.4132 -0.0142 0.055 Uiso 1 1 calc R . . . .
C41 C 0.6310(8) 0.6894(4) 0.5162(3) 0.0480(16) Uani 1 1 d . . . . .
H41 H 0.7030 0.6614 0.5158 0.058 Uiso 1 1 calc R . . . .
C42 C 0.9512(7) 0.8102(5) 0.5404(3) 0.0493(17) Uani 1 1 d . . . . .
C43 C 0.5378(7) 0.8085(5) 0.4892(3) 0.0527(17) Uani 1 1 d . . . . .
H43 H 0.5438 0.8616 0.4695 0.063 Uiso 1 1 calc R . . . .
C44 C 1.1049(8) 1.0886(4) 0.1947(3) 0.057(2) Uani 1 1 d . . . . .
H44 H 1.1845 1.1413 0.2023 0.068 Uiso 1 1 calc R . . . .
C45 C 0.7698(8) 0.8121(4) 0.4546(3) 0.0543(18) Uani 1 1 d . . . . .
C46 C 1.1254(7) 1.0084(4) 0.2055(3) 0.0494(17) Uani 1 1 d . . . . .
H46 H 1.2185 1.0056 0.2206 0.059 Uiso 1 1 calc R . . . .
C47 C 1.0495(9) 0.7642(6) 0.5544(4) 0.078(3) Uani 1 1 d . . . . .
H47 H 1.0827 0.7387 0.5222 0.094 Uiso 1 1 calc R . . . .
C48 C 0.8268(10) 0.5294(6) 0.3927(4) 0.078(3) Uani 1 1 d . . . . .
H48 H 0.8909 0.5444 0.4304 0.093 Uiso 1 1 calc R . . . .
C49 C 1.2642(9) 0.9503(6) 0.4211(5) 0.085(3) Uani 1 1 d . . . . .
H49 H 1.3512 0.9960 0.4358 0.102 Uiso 1 1 calc R . . . .
C50 C 0.9598(9) 0.8389(6) 0.6505(4) 0.076(3) Uani 1 1 d . . . . .
H50 H 0.9302 0.8659 0.6831 0.091 Uiso 1 1 calc R . . . .
C51 C 1.1287(11) 0.8372(7) 0.3444(4) 0.076(2) Uani 1 1 d . . . . .
H51 H 1.1212 0.8054 0.3063 0.092 Uiso 1 1 calc R . . . .
C52 C 0.5126(13) 0.6508(6) 0.5437(4) 0.089(3) Uani 1 1 d . . . . .
H52 H 0.5031 0.5958 0.5613 0.107 Uiso 1 1 calc R . . . .
C53 C 0.4195(9) 0.7689(8) 0.5190(5) 0.093(3) Uani 1 1 d . . . . .
H53 H 0.3468 0.7961 0.5206 0.112 Uiso 1 1 calc R . . . .
C54 C 0.4088(12) 0.6896(10) 0.5463(6) 0.123(5) Uani 1 1 d . . . . .
H54 H 0.3290 0.6628 0.5667 0.148 Uiso 1 1 calc R . . . .
C55 C 0.7278(14) 0.4488(12) 0.6015(6) 0.137(5) Uani 1 1 d . . . . .
H55 H 0.6221 0.4287 0.5860 0.165 Uiso 1 1 calc R . . . .
C56 C 0.2849(6) 0.9689(3) 0.0595(2) 0.0303(12) Uani 1 1 d . . . . .
C57 C 0.6478(6) 0.7695(4) 0.4885(2) 0.0344(13) Uani 1 1 d . . . . .
C58 C 0.6784(7) 1.0783(3) 0.0980(3) 0.0340(13) Uani 1 1 d . . . . .
C59 C 0.1720(6) 0.8861(4) 0.0737(3) 0.0339(13) Uani 1 1 d . . . . .
C60 C 0.1092(6) 0.6497(4) 0.2130(3) 0.0362(13) Uani 1 1 d . . . . .
H60 H 0.1399 0.6338 0.2526 0.043 Uiso 1 1 calc R . . . .
C61 C 0.4297(6) 0.2861(4) 0.2826(3) 0.0406(14) Uani 1 1 d . . . . .
H61 H 0.3918 0.3280 0.2995 0.049 Uiso 1 1 calc R . . . .
C62 C 0.6012(7) 0.7896(4) 0.3525(3) 0.0379(14) Uani 1 1 d . . . . .
H62 H 0.5630 0.7301 0.3624 0.046 Uiso 1 1 calc R . . . .
C63 C 0.0168(6) 0.6955(4) 0.0973(3) 0.0370(13) Uani 1 1 d . . . . .
H63 H -0.0144 0.7102 0.0574 0.044 Uiso 1 1 calc R . . . .
C64 C 0.2926(6) 0.2919(4) 0.1081(3) 0.0373(14) Uani 1 1 d . . . . .
H64 H 0.2442 0.2599 0.1389 0.045 Uiso 1 1 calc R . . . .
C65 C 0.5369(7) 0.2358(4) 0.2028(3) 0.0410(15) Uani 1 1 d . . . . .
H65 H 0.5716 0.2425 0.1643 0.049 Uiso 1 1 calc R . . . .
C66 C 0.9070(8) 0.8259(5) 0.4751(3) 0.0540(17) Uani 1 1 d . . . . .
C67 C 1.1464(8) 0.9256(5) 0.4578(3) 0.0567(18) Uani 1 1 d . . . . .
H67 H 1.1545 0.9554 0.4968 0.068 Uiso 1 1 calc R . . . .
C68 C 0.9106(7) 0.8477(5) 0.5906(3) 0.0541(18) Uani 1 1 d . . . . .
H68 H 0.8459 0.8809 0.5826 0.065 Uiso 1 1 calc R . . . .
C69 C 0.7153(9) 0.5647(5) 0.3822(4) 0.063(2) Uani 1 1 d . . . . .
H69 H 0.7020 0.6037 0.4126 0.075 Uiso 1 1 calc R . . . .
C70 C 0.8455(8) 0.4728(5) 0.3487(4) 0.067(2) Uani 1 1 d . . . . .
H70 H 0.9235 0.4496 0.3561 0.080 Uiso 1 1 calc R . . . .
C71 C 0.9422(8) 0.3478(5) 0.0896(4) 0.069(2) Uani 1 1 d . . . . .
H71 H 0.9417 0.2892 0.0719 0.082 Uiso 1 1 calc R . . . .
C72 C 1.1020(8) 0.7553(6) 0.6191(5) 0.073(3) Uani 1 1 d . . . . .
H72 H 1.1699 0.7249 0.6295 0.088 Uiso 1 1 calc R . . . .
C73 C 1.2449(10) 0.9048(6) 0.3640(4) 0.072(2) Uani 1 1 d . . . . .
H73 H 1.3175 0.9228 0.3384 0.086 Uiso 1 1 calc R . . . .
74 C 1.0205(9) 0.8133(6) 0.3784(4) 0.068(2) Uani 1 1 d . . . . .
H H 0.9388 0.7638 0.3637 0.081 Uiso 1 1 calc R . . . .
C75 C 1.0506(9) 0.7914(6) 0.6627(5) 0.077(3) Uani 1 1 d . . . . .
H75 H 1.0798 0.7831 0.7045 0.092 Uiso 1 1 calc R . . . .
N1 N 0.2244(5) 0.8315(3) 0.1104(2) 0.0301(10) Uani 1 1 d . . . . .
H1 H 0.3182 0.8472 0.1213 0.036 Uiso 1 1 calc R . . . .
N2 N 0.7103(5) 1.0188(3) 0.1361(2) 0.0328(11) Uani 1 1 d . . . . .
H2 H 0.6372 0.9777 0.1471 0.039 Uiso 1 1 calc R . . . .
N3 N 0.4241(5) 0.9850(3) 0.08605(19) 0.0285(10) Uani 1 1 d . . . . .
N4 N 0.7473(5) 0.8566(3) 0.1593(2) 0.0269(10) Uani 1 1 d . . . . .
N5 N 0.3217(5) 0.7861(3) 0.22368(19) 0.0268(10) Uani 1 1 d . . . . .
O1 O 0.7714(5) 1.1432(3) 0.0827(2) 0.0545(12) Uani 1 1 d . . . . .
O2 O 0.4827(4) 0.7707(2) 0.10510(18) 0.0333(9) Uani 1 1 d . . . . .
H2A H 0.5557 0.8144 0.1168 0.050 Uiso 1 1 calc GR . . . .
O3 O 0.5234(5) 0.9402(3) 0.23785(19) 0.0484(11) Uani 1 1 d . . . . .
H3 H 0.4462 0.9017 0.2225 0.073 Uiso 1 1 calc GR . . . .
O4 O 0.0450(5) 0.8716(3) 0.0539(2) 0.0522(12) Uani 1 1 d . . . . .
Cl1 Cl 0.7688(3) 0.35623(17) 0.0719(3) 0.165(2) Uani 1 1 d . . . . .
Cl2 Cl 0.7890(6) 0.3537(3) 0.61133(19) 0.197(3) Uani 1 1 d . . . . .
Cl3 Cl 1.0634(2) 0.43092(12) 0.05644(10) 0.0629(5) Uani 1 1 d . . . . .
Cl4 Cl 0.9943(4) 0.35370(17) 0.17009(14) 0.1128(11) Uani 1 1 d . . . . .
Cl5 Cl 0.7602(6) 0.5083(5) 0.6713(4) 0.221(3) Uani 1 1 d . . . . .
Cl6 Cl 0.8195(6) 0.5111(4) 0.5475(3) 0.224(3) Uani 1 1 d . . . . .


_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
C1 C2 1.393(7) . ?
C1 C11 1.377(7) . ?
C1 O2 1.353(6) . ?
C2 C4 1.395(7) . ?
C2 C14 1.449(7) . ?
C3 C13 1.442(7) . ?
C3 C15 1.407(7) . ?
C3 C62 1.403(8) . ?
C4 C8 1.382(7) . ?
C5 C10 1.404(7) . ?
C5 C60 1.389(8) . ?
C5 N5 1.402(7) . ?
C6 C7 1.507(7) . ?
C6 C9 1.350(7) . ?
C6 C16 1.483(8) . ?
C7 C61 1.396(8) . ?
C7 C65 1.382(7) . ?
C8 C9 1.496(7) . ?
C8 C12 1.407(8) . ?
C9 C17 1.485(8) . ?
C10 C63 1.385(8) . ?
C10 N1 1.404(7) . ?
C11 C12 1.372(7) . ?
C13 N5 1.270(7) . ?
C14 N4 1.275(6) . ?
C15 C31 1.372(8) . ?
C15 O3 1.347(7) . ?
C16 C27 1.389(8) . ?
C16 C64 1.378(8) . ?
C17 C28 1.400(8) . ?
C17 C38 1.381(8) . ?
C18 C20 1.399(7) . ?
C18 C29 1.390(8) . ?
C18 N4 1.414(6) . ?
C19 C21 1.386(8) . ?
C19 C58 1.495(8) . ?
C19 N3 1.339(7) . ?
C20 C33 1.382(8) . ?
C20 N2 1.408(7) . ?
C21 C24 1.360(9) . ?
C22 C24 1.386(9) . ?
C22 C56 1.374(8) . ?
C23 C37 1.398(9) . ?
C23 C45 1.572(10) . ?
C23 C62 1.369(8) . ?
C25 C34 1.360(10) . ?
C25 C35 1.364(10) . ?
C26 C39 1.384(10) . ?
C26 C64 1.385(9) . ?
C27 C40 1.385(9) . ?
C28 C70 1.356(10) . ?
C29 C46 1.372(8) . ?
C30 C66 1.510(9) . ?
C30 C67 1.367(9) . ?
C30 74 1.378(9) . ?
C31 C37 1.385(9) . ?
C32 C36 1.380(9) . ?
C32 C60 1.368(9) . ?
C33 C44 1.383(10) . ?
C34 C65 1.376(8) . ?
C35 C61 1.379(9) . ?
C36 C63 1.372(8) . ?
C38 C69 1.366(10) . ?
C39 C40 1.360(10) . ?
C41 C52 1.357(11) . ?
C41 C57 1.388(9) . ?
C42 C47 1.381(10) . ?
C42 C66 1.478(9) . ?
C42 C68 1.388(9) . ?
C43 C53 1.388(12) . ?
C43 C57 1.396(9) . ?
C44 C46 1.362(10) . ?
C45 C57 1.479(8) . ?
C45 C66 1.304(10) . ?
C47 C72 1.458(12) . ?
C48 C69 1.365(12) . ?
C48 C70 1.361(13) . ?
C49 C67 1.450(11) . ?
C49 C73 1.379(13) . ?
C50 C68 1.354(10) . ?
C50 C75 1.334(13) . ?
C51 C73 1.307(12) . ?
C51 74 1.339(11) . ?
C52 C54 1.344(16) . ?
C53 C54 1.380(16) . ?
C55 Cl2 1.785(16) . ?
C55 Cl5 1.703(16) . ?
C55 Cl6 1.718(15) . ?
C56 C59 1.498(8) . ?
C56 N3 1.348(7) . ?
C58 N2 1.349(7) . ?
C58 O1 1.229(7) . ?
C59 N1 1.357(7) . ?
C59 O4 1.207(7) . ?
C71 Cl1 1.734(7) . ?
C71 Cl3 1.723(8) . ?
C71 Cl4 1.748(10) . ?
C72 C75 1.324(13) . ?

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
C11 C1 C2 120.3(5) . . ?
O2 C1 C2 120.5(4) . . ?
O2 C1 C11 119.1(5) . . ?
C1 C2 C4 118.4(5) . . ?
C1 C2 C14 122.7(4) . . ?
C4 C2 C14 118.9(5) . . ?
C15 C3 C13 121.1(5) . . ?
C62 C3 C13 120.4(5) . . ?
C62 C3 C15 118.4(5) . . ?
C8 C4 C2 122.5(5) . . ?
C60 C5 C10 118.3(5) . . ?
C60 C5 N5 124.4(5) . . ?
N5 C5 C10 117.3(5) . . ?
C9 C6 C7 121.6(5) . . ?
C9 C6 C16 124.5(5) . . ?
C16 C6 C7 113.9(4) . . ?
C61 C7 C6 120.9(5) . . ?
C65 C7 C6 120.9(5) . . ?
C65 C7 C61 118.2(5) . . ?
C4 C8 C9 120.8(5) . . ?
C4 C8 C12 116.8(5) . . ?
C12 C8 C9 122.4(4) . . ?
C6 C9 C8 123.1(5) . . ?
C6 C9 C17 123.0(5) . . ?
C17 C9 C8 113.8(4) . . ?
C63 C10 C5 119.7(5) . . ?
C63 C10 N1 121.8(5) . . ?
N1 C10 C5 118.5(5) . . ?
C12 C11 C1 120.1(5) . . ?
C11 C12 C8 121.7(5) . . ?
N5 C13 C3 122.4(5) . . ?
N4 C14 C2 122.3(5) . . ?
C31 C15 C3 119.2(5) . . ?
O3 C15 C3 121.1(5) . . ?
O3 C15 C31 119.7(5) . . ?
C27 C16 C6 121.7(5) . . ?
C64 C16 C6 120.8(5) . . ?
C64 C16 C27 117.4(5) . . ?
C28 C17 C9 120.5(5) . . ?
C38 C17 C9 122.3(5) . . ?
C38 C17 C28 117.0(6) . . ?
C20 C18 N4 117.8(5) . . ?
C29 C18 C20 118.9(5) . . ?
C29 C18 N4 123.2(5) . . ?
C21 C19 C58 118.0(5) . . ?
N3 C19 C21 122.9(6) . . ?
N3 C19 C58 119.1(5) . . ?
C18 C20 N2 119.0(4) . . ?
C33 C20 C18 119.0(5) . . ?
C33 C20 N2 122.0(5) . . ?
C24 C21 C19 118.9(6) . . ?
C56 C22 C24 117.9(6) . . ?
C37 C23 C45 123.8(5) . . ?
C62 C23 C37 116.9(5) . . ?
C62 C23 C45 118.3(6) . . ?
C21 C24 C22 119.7(5) . . ?
C34 C25 C35 119.0(6) . . ?
C39 C26 C64 119.4(6) . . ?
C40 C27 C16 121.2(6) . . ?
C70 C28 C17 120.5(7) . . ?
C46 C29 C18 121.4(6) . . ?
C67 C30 C66 118.1(6) . . ?
C67 C30 74 118.4(6) . . ?
74 C30 C66 122.7(6) . . ?
C15 C31 C37 120.7(5) . . ?
C60 C32 C36 119.7(6) . . ?
C20 C33 C44 120.6(6) . . ?
C25 C34 C65 121.3(6) . . ?
C25 C35 C61 121.2(6) . . ?
C63 C36 C32 120.2(6) . . ?
C31 C37 C23 121.6(6) . . ?
C69 C38 C17 122.1(6) . . ?
C40 C39 C26 119.9(6) . . ?
C39 C40 C27 120.3(6) . . ?
C52 C41 C57 121.2(8) . . ?
C47 C42 C66 120.1(7) . . ?
C47 C42 C68 116.4(7) . . ?
C68 C42 C66 123.1(6) . . ?
C53 C43 C57 119.9(8) . . ?
C46 C44 C33 120.6(6) . . ?
C57 C45 C23 114.1(6) . . ?
C66 C45 C23 120.4(6) . . ?
C66 C45 C57 125.4(7) . . ?
C44 C46 C29 119.4(6) . . ?
C42 C47 C72 119.9(8) . . ?
C70 C48 C69 120.3(8) . . ?
C73 C49 C67 118.1(8) . . ?
C75 C50 C68 119.2(9) . . ?
C73 C51 74 120.1(9) . . ?
C54 C52 C41 121.2(9) . . ?
C54 C53 C43 120.0(9) . . ?
C52 C54 C53 119.9(8) . . ?
Cl5 C55 Cl2 109.2(6) . . ?
Cl5 C55 Cl6 111.5(11) . . ?
Cl6 C55 Cl2 107.8(8) . . ?
C22 C56 C59 117.5(5) . . ?
N3 C56 C22 123.6(5) . . ?
N3 C56 C59 118.9(5) . . ?
C41 C57 C43 117.8(6) . . ?
C41 C57 C45 123.7(6) . . ?
C43 C57 C45 118.4(6) . . ?
N2 C58 C19 116.4(5) . . ?
O1 C58 C19 120.4(5) . . ?
O1 C58 N2 123.2(6) . . ?
N1 C59 C56 114.7(5) . . ?
O4 C59 C56 121.1(5) . . ?
O4 C59 N1 124.2(5) . . ?
C32 C60 C5 121.5(6) . . ?
C35 C61 C7 119.9(6) . . ?
C23 C62 C3 123.0(5) . . ?
C36 C63 C10 120.5(6) . . ?
C16 C64 C26 121.8(6) . . ?
C34 C65 C7 120.4(6) . . ?
C42 C66 C30 118.6(6) . . ?
C45 C66 C30 122.0(7) . . ?
C45 C66 C42 119.3(7) . . ?
C30 C67 C49 118.2(7) . . ?
C50 C68 C42 123.2(8) . . ?
C48 C69 C38 119.2(8) . . ?
C28 C70 C48 120.8(7) . . ?
Cl1 C71 Cl4 110.8(5) . . ?
Cl3 C71 Cl1 109.7(4) . . ?
Cl3 C71 Cl4 110.7(4) . . ?
C75 C72 C47 117.7(8) . . ?
C51 C73 C49 122.0(8) . . ?
C51 74 C30 123.0(8) . . ?
C72 C75 C50 123.5(9) . . ?
C59 N1 C10 126.2(5) . . ?
C58 N2 C20 126.5(5) . . ?
C19 N3 C56 117.0(4) . . ?
C14 N4 C18 120.0(5) . . ?
C13 N5 C5 121.5(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
