# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_a
_audit_block_doi                 10.5517/ccdc.csd.cc2kdfhx
_database_code_depnum_ccdc_archive 'CCDC 2365439'
loop_
_audit_author_name
_audit_author_address
'Yaqoot Khan'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2025-05-16 downloaded from the CCDC.
;
_audit_creation_date             2023-10-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H31 Cu N5 O11 P, C9 H13 N3 O8 P, 3(H2 O)'
_chemical_formula_sum            'C30 H50 Cu N8 O22 P2'
_chemical_formula_weight         1000.26
_chemical_absolute_configuration ad
_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'
Cu Cu 0.3201 1.2651 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.5466(4)
_cell_length_b                   11.1792(6)
_cell_length_c                   13.3465(7)
_cell_angle_alpha                107.060(2)
_cell_angle_beta                 92.186(2)
_cell_angle_gamma                106.080(2)
_cell_volume                     1025.54(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    284.07
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   0.843
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6869
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0838 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.9211.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             521
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27068
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.435
_diffrn_reflns_theta_min         2.833
_diffrn_ambient_temperature      284.07
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.973
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                8878
_reflns_number_total             10132
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 3867 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         10132
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      6.946
_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)+(0.0159P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0589
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H2B-H20A
 2.15 with sigma of 0.02
 N4-N7
 2.9 with sigma of 0.02
 Cu1-H2A \\sim Cu1-H2B
 with sigma of 0.02
3.a Free rotating group:
 O2(H2A,H2B), O21(H21A,H21B), O20(H20A,H20B), O22(H22C,H22D)
3.b Rotating group:
 O1(H1A,H1B), O3(H3A,H3B)
3.c Ternary CH refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C23(H23), C24(H24), C25(H25), C26(H26)
3.d Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C13(H13A,H13B), C22(H22A,H22B)
3.e Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), N4(H4), C4(H4A), C5(H5), C9(H9A), C10(H10), C11(H11),
 C12(H12), C20(H20), C21(H21), C29(H29), C30(H30)
3.f X=CH2 refined with riding coordinates:
 N5(H5A,H5B), N8(H8A,H8B)
3.g Idealised tetrahedral OH refined as rotating group:
 O9(H9), O10(H10A), O12(H12A), O17(H17A), O18(H18)
;
_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 0.11513(3) 0.95604(3) 0.33925(2) 0.02068(9) Uani 1 1 d D . . . .
P1 P 0.37586(9) 0.74023(6) 0.32057(5) 0.01728(15) Uani 1 1 d . . . . .
O1 O 0.3802(3) 1.05672(19) 0.38078(16) 0.0231(4) Uani 1 1 d . . . . .
H1A H 0.406751 1.117753 0.352799 0.035 Uiso 1 1 d R U . . .
H1B H 0.446411 1.007903 0.353921 0.035 Uiso 1 1 d R U . . .
O2 O -0.1426(3) 0.8425(2) 0.29285(18) 0.0279(5) Uani 1 1 d G . . . .
H2A H -0.237162 0.864905 0.313551 0.042 Uiso 1 1 d DG U . . .
H2B H -0.169800 0.761916 0.288519 0.042 Uiso 1 1 d DG U . . .
O3 O 0.0154(3) 1.1578(2) 0.38438(19) 0.0395(6) Uani 1 1 d . . . . .
H3A H 0.110350 1.224870 0.409493 0.059 Uiso 1 1 d R U . . .
H3B H -0.027418 1.166881 0.328052 0.059 Uiso 1 1 d R U . . .
O4 O 0.1833(3) 0.7504(2) 0.30927(17) 0.0263(5) Uani 1 1 d . . . . .
O5 O 0.4093(3) 0.6908(2) 0.41308(17) 0.0300(5) Uani 1 1 d . . . . .
O6 O 0.5274(2) 0.86454(19) 0.32589(16) 0.0233(4) Uani 1 1 d . . . . .
O7 O 0.4047(3) 0.63414(19) 0.21583(15) 0.0257(4) Uani 1 1 d . . . . .
O8 O 0.3155(3) 0.5774(2) -0.00409(19) 0.0313(5) Uani 1 1 d . . . . .
O9 O 0.4614(3) 0.3345(2) -0.0599(2) 0.0403(6) Uani 1 1 d . . . . .
H9 H 0.555668 0.311341 -0.064278 0.060 Uiso 1 1 calc R U . . .
O10 O 0.7802(3) 0.5560(2) -0.02254(18) 0.0378(6) Uani 1 1 d . . . . .
H10A H 0.752774 0.521251 -0.086621 0.057 Uiso 1 1 calc R U . . .
O11 O 0.5429(3) 0.7424(2) -0.18946(16) 0.0299(5) Uani 1 1 d . . . . .
N1 N 0.1024(3) 0.9702(2) 0.49429(19) 0.0225(5) Uani 1 1 d . . . . .
N2 N 0.1377(3) 0.9594(2) 1.18825(19) 0.0224(5) Uani 1 1 d . . . . .
N3 N 0.5510(3) 0.7581(2) -0.01464(18) 0.0238(5) Uani 1 1 d . . . . .
N4 N 0.6385(3) 0.9446(2) -0.06835(19) 0.0225(5) Uani 1 1 d D . . . .
H4 H 0.653969 0.979147 -0.118297 0.027 Uiso 1 1 calc R U . . .
N5 N 0.7468(4) 1.1534(2) 0.0505(2) 0.0336(6) Uani 1 1 d . . . . .
H5A H 0.764957 1.184054 -0.001564 0.040 Uiso 1 1 calc R U . . .
H5B H 0.773013 1.205953 0.114337 0.040 Uiso 1 1 calc R U . . .
C1 C 0.0130(5) 0.8673(3) 0.5240(3) 0.0324(7) Uani 1 1 d . . . . .
H1 H -0.044300 0.787216 0.472316 0.039 Uiso 1 1 calc R U . . .
C2 C 0.0032(5) 0.8761(4) 0.6286(3) 0.0388(8) Uani 1 1 d . . . . .
H2 H -0.058044 0.801774 0.645931 0.047 Uiso 1 1 calc R U . . .
C3 C 0.0824(4) 0.9927(3) 0.7078(2) 0.0320(8) Uani 1 1 d . . . . .
C4 C 0.1781(5) 1.0994(3) 0.6769(3) 0.0340(8) Uani 1 1 d . . . . .
H4A H 0.237094 1.180222 0.727282 0.041 Uiso 1 1 calc R U . . .
C5 C 0.1843(4) 1.0835(3) 0.5707(2) 0.0287(7) Uani 1 1 d . . . . .
H5 H 0.248844 1.155405 0.551328 0.034 Uiso 1 1 calc R U . . .
C6 C 0.0667(5) 1.0029(4) 0.8223(3) 0.0468(10) Uani 1 1 d . . . . .
H6A H 0.066523 1.091064 0.861076 0.056 Uiso 1 1 calc R U . . .
H6B H -0.050906 0.942636 0.826805 0.056 Uiso 1 1 calc R U . . .
C7 C 0.2223(5) 0.9723(4) 0.8734(3) 0.0337(7) Uani 1 1 d . . . . .
H7A H 0.338520 1.039131 0.877329 0.040 Uiso 1 1 calc R U . . .
H7B H 0.232524 0.888632 0.830114 0.040 Uiso 1 1 calc R U . . .
C8 C 0.1908(4) 0.9666(3) 0.9829(2) 0.0259(7) Uani 1 1 d . . . . .
C9 C 0.2309(5) 1.0805(3) 1.0683(3) 0.0333(7) Uani 1 1 d . . . . .
H9A H 0.276188 1.161810 1.058147 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2040(4) 1.0737(3) 1.1680(2) 0.0287(7) Uani 1 1 d . . . . .
H10 H 0.232735 1.151582 1.224005 0.034 Uiso 1 1 calc R U . . .
C11 C 0.0971(4) 0.8492(3) 1.1062(2) 0.0268(7) Uani 1 1 d . . . . .
H11 H 0.051571 0.769134 1.118374 0.032 Uiso 1 1 calc R U . . .
C12 C 0.1200(4) 0.8492(3) 1.0039(3) 0.0313(7) Uani 1 1 d . . . . .
H12 H 0.087720 0.770112 0.948971 0.038 Uiso 1 1 calc R U . . .
C13 C 0.2563(4) 0.5222(3) 0.1541(3) 0.0315(7) Uani 1 1 d . . . . .
H13A H 0.141820 0.545378 0.152047 0.038 Uiso 1 1 calc R U . . .
H13B H 0.238095 0.452641 0.185775 0.038 Uiso 1 1 calc R U . . .
C14 C 0.3034(4) 0.4758(3) 0.0443(2) 0.0274(6) Uani 1 1 d . . . . .
H14 H 0.202627 0.397554 0.003390 0.033 Uiso 1 1 calc R U . . .
C15 C 0.4877(4) 0.4437(3) 0.0342(2) 0.0263(6) Uani 1 1 d . . . . .
H15 H 0.529002 0.424592 0.096668 0.032 Uiso 1 1 calc R U . . .
C16 C 0.6195(4) 0.5682(3) 0.0239(2) 0.0242(6) Uani 1 1 d . . . . .
H16 H 0.658610 0.632418 0.094772 0.029 Uiso 1 1 calc R U . . .
C17 C 0.4917(4) 0.6146(3) -0.0370(2) 0.0242(6) Uani 1 1 d . . . . .
H17 H 0.484089 0.570982 -0.113007 0.029 Uiso 1 1 calc R U . . .
C18 C 0.5741(4) 0.8099(3) -0.0965(2) 0.0207(6) Uani 1 1 d . . . . .
C19 C 0.6793(4) 1.0266(3) 0.0325(2) 0.0241(6) Uani 1 1 d . . . . .
C20 C 0.6425(4) 0.9694(3) 0.1141(2) 0.0278(7) Uani 1 1 d . . . . .
H20 H 0.661716 1.021825 0.184380 0.033 Uiso 1 1 calc R U . . .
C21 C 0.5795(4) 0.8388(3) 0.0883(2) 0.0267(7) Uani 1 1 d . . . . .
H21 H 0.554203 0.801166 0.141802 0.032 Uiso 1 1 calc R U . . .
P2 P 0.50038(9) 0.40376(7) 0.44189(6) 0.02071(15) Uani 1 1 d . . . . .
O12 O 0.5737(3) 0.5282(2) 0.4091(2) 0.0370(5) Uani 1 1 d . . . . .
H12A H 0.513616 0.578906 0.432236 0.056 Uiso 1 1 calc R U . . .
O13 O 0.3087(3) 0.3885(2) 0.47379(17) 0.0310(5) Uani 1 1 d . . . . .
O14 O 0.5229(3) 0.28686(19) 0.35973(16) 0.0296(5) Uani 1 1 d . . . . .
O15 O 0.6404(3) 0.42524(18) 0.54295(16) 0.0253(4) Uani 1 1 d . . . . .
O16 O 0.7605(3) 0.4375(2) 0.75640(17) 0.0277(5) Uani 1 1 d . . . . .
O17 O 1.1334(3) 0.6426(2) 0.7606(2) 0.0393(6) Uani 1 1 d . . . . .
H17A H 1.230893 0.624333 0.751776 0.059 Uiso 1 1 calc R U . . .
O18 O 1.1840(3) 0.4074(2) 0.66384(17) 0.0317(5) Uani 1 1 d . . . . .
H18 H 1.230845 0.408693 0.609579 0.048 Uiso 1 1 calc R U . . .
O19 O 0.7934(3) 0.2457(2) 0.87755(17) 0.0336(5) Uani 1 1 d . . . . .
N6 N 0.7945(3) 0.2276(2) 0.70351(18) 0.0218(5) Uani 1 1 d . . . . .
N7 N 0.6586(3) 0.0438(2) 0.75906(19) 0.0223(5) Uani 1 1 d D . . . .
N8 N 0.5098(4) -0.1560(3) 0.6358(2) 0.0354(7) Uani 1 1 d . . . . .
H8A H 0.486317 -0.189223 0.686116 0.042 Uiso 1 1 calc R U . . .
H8B H 0.473060 -0.204578 0.571132 0.042 Uiso 1 1 calc R U . . .
C22 C 0.6491(4) 0.5324(3) 0.6362(2) 0.0279(7) Uani 1 1 d . . . . .
H22A H 0.532720 0.515364 0.665737 0.033 Uiso 1 1 calc R U . . .
H22B H 0.668209 0.612650 0.618170 0.033 Uiso 1 1 calc R U . . .
C23 C 0.8058(4) 0.5484(3) 0.7160(2) 0.0227(6) Uani 1 1 d . . . . .
H23 H 0.819271 0.628385 0.775019 0.027 Uiso 1 1 calc R U . . .
C24 C 0.9931(4) 0.5560(3) 0.6771(2) 0.0222(6) Uani 1 1 d . . . . .
H24 H 1.001165 0.584700 0.614300 0.027 Uiso 1 1 calc R U . . .
C25 C 1.0020(4) 0.4150(3) 0.6514(2) 0.0207(6) Uani 1 1 d . . . . .
H25 H 0.939741 0.362234 0.579954 0.025 Uiso 1 1 calc R U . . .
C26 C 0.8940(4) 0.3681(3) 0.7335(2) 0.0204(6) Uani 1 1 d . . . . .
H26 H 0.980249 0.392192 0.797968 0.024 Uiso 1 1 calc R U . . .
C27 C 0.7501(4) 0.1736(3) 0.7841(2) 0.0225(6) Uani 1 1 d . . . . .
C28 C 0.6019(4) -0.0310(3) 0.6576(2) 0.0231(6) Uani 1 1 d . . . . .
C29 C 0.6395(5) 0.0242(3) 0.5753(2) 0.0332(7) Uani 1 1 d . . . . .
H29 H 0.599320 -0.026837 0.505047 0.040 Uiso 1 1 calc R U . . .
C30 C 0.7337(5) 0.1509(3) 0.6006(2) 0.0339(7) Uani 1 1 d . . . . .
H30 H 0.758983 0.188361 0.547005 0.041 Uiso 1 1 calc R U . . .
O20 O -0.1847(3) 0.5874(3) 0.2591(2) 0.0416(6) Uani 1 1 d G . . . .
H20A H -0.068856 0.600145 0.273089 0.062 Uiso 1 1 d DG U . . .
H20B H -0.233557 0.555848 0.305725 0.062 Uiso 1 1 d G U . . .
O21 O 0.0630(3) 0.5061(3) 0.4124(2) 0.0471(6) Uani 1 1 d G . . . .
H21A H 0.130696 0.462563 0.427186 0.071 Uiso 1 1 d G U . . .
H21B H 0.139598 0.579024 0.414699 0.071 Uiso 1 1 d G U . . .
O22 O 0.8282(3) 0.2802(2) 0.26750(19) 0.0366(5) Uani 1 1 d G . . . .
H22C H 0.913056 0.349365 0.303450 0.055 Uiso 1 1 d G U . . .
H22D H 0.731655 0.285309 0.297099 0.055 Uiso 1 1 d G 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
Cu1 O2 1.964(2) . ?
Cu1 O3 2.489(2) . ?
Cu1 O4 2.417(2) . ?
Cu1 N2 2.039(2) 1_554 ?
P1 O4 1.4942(19) . ?
P1 O5 1.532(2) . ?
P1 O6 1.516(2) . ?
P1 O7 1.6128(19) . ?
O1 Cu1 1.9690(19) . ?
O1 H1A 0.8512 . ?
O1 H1B 0.8522 . ?
O2 H2A 0.8494 . ?
O2 H2B 0.8503 . ?
O3 H3A 0.8511 . ?
O3 H3B 0.8511 . ?
O7 C13 1.431(3) . ?
O8 C14 1.447(4) . ?
O8 C17 1.407(3) . ?
O9 H9 0.8200 . ?
O9 C15 1.433(3) . ?
O10 H10A 0.8200 . ?
O10 C16 1.405(3) . ?
O11 C18 1.222(3) . ?
N1 Cu1 2.037(2) . ?
N1 C1 1.340(4) . ?
N1 C5 1.337(4) . ?
N2 C10 1.348(4) . ?
N2 C11 1.336(4) . ?
N3 C17 1.475(4) . ?
N3 C18 1.375(4) . ?
N3 C21 1.375(4) . ?
N4 H4 0.8600 . ?
N4 C18 1.375(4) . ?
N4 C19 1.354(4) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N5 C19 1.311(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.376(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(5) . ?
C3 C4 1.396(5) . ?
C3 C6 1.511(5) . ?
C4 H4A 0.9300 . ?
C4 C5 1.379(4) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.503(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.506(4) . ?
C8 C9 1.386(4) . ?
C8 C12 1.388(4) . ?
C9 H9A 0.9300 . ?
C9 C10 1.374(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.496(4) . ?
C14 H14 0.9800 . ?
C14 C15 1.531(4) . ?
C15 H15 0.9800 . ?
C15 C16 1.517(4) . ?
C16 H16 0.9800 . ?
C16 C17 1.524(4) . ?
C17 H17 0.9800 . ?
C19 C20 1.416(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.336(4) . ?
C21 H21 0.9300 . ?
P2 O12 1.544(2) . ?
P2 O13 1.502(2) . ?
P2 O14 1.495(2) . ?
P2 O15 1.598(2) . ?
O12 H12A 0.8200 . ?
O15 C22 1.437(3) . ?
O16 C23 1.454(4) . ?
O16 C26 1.424(3) . ?
O17 H17A 0.8200 . ?
O17 C24 1.417(3) . ?
O18 H18 0.8200 . ?
O18 C25 1.406(3) . ?
O19 C27 1.243(3) . ?
N6 C26 1.465(4) . ?
N6 C27 1.390(4) . ?
N6 C30 1.370(4) . ?
N7 C27 1.355(4) . ?
N7 C28 1.345(4) . ?
N8 H8A 0.8600 . ?
N8 H8B 0.8600 . ?
N8 C28 1.314(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.497(4) . ?
C23 H23 0.9800 . ?
C23 C24 1.513(4) . ?
C24 H24 0.9800 . ?
C24 C25 1.534(4) . ?
C25 H25 0.9800 . ?
C25 C26 1.519(4) . ?
C26 H26 0.9800 . ?
C28 C29 1.412(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.330(4) . ?
C30 H30 0.9300 . ?
O20 H20A 0.8502 . ?
O20 H20B 0.8497 . ?
O21 H21A 0.8502 . ?
O21 H21B 0.8500 . ?
O22 H22C 0.8498 . ?
O22 H22D 0.8499 . ?

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
O1 Cu1 O3 92.84(8) . . ?
O1 Cu1 O4 91.71(7) . . ?
O1 Cu1 N1 86.99(9) . . ?
O1 Cu1 N2 89.97(9) . 1_554 ?
O2 Cu1 O1 175.21(9) . . ?
O2 Cu1 O3 91.88(8) . . ?
O2 Cu1 O4 83.66(7) . . ?
O2 Cu1 N1 94.21(10) . . ?
O2 Cu1 N2 89.15(10) . 1_554 ?
O4 Cu1 O3 172.70(8) . . ?
N1 Cu1 O3 85.11(9) . . ?
N1 Cu1 O4 89.43(8) . . ?
N1 Cu1 N2 174.97(11) . 1_554 ?
N2 Cu1 O3 91.04(9) 1_554 . ?
N2 Cu1 O4 94.67(9) 1_554 . ?
O4 P1 O5 111.57(12) . . ?
O4 P1 O6 114.02(11) . . ?
O4 P1 O7 109.54(11) . . ?
O5 P1 O7 106.30(11) . . ?
O6 P1 O5 111.72(12) . . ?
O6 P1 O7 103.04(11) . . ?
Cu1 O1 H1A 109.5 . . ?
Cu1 O1 H1B 109.4 . . ?
H1A O1 H1B 104.4 . . ?
Cu1 O2 H2A 124.1 . . ?
Cu1 O2 H2B 119.7 . . ?
H2A O2 H2B 104.5 . . ?
Cu1 O3 H3A 109.3 . . ?
Cu1 O3 H3B 109.5 . . ?
H3A O3 H3B 104.4 . . ?
P1 O4 Cu1 123.57(12) . . ?
C13 O7 P1 122.74(17) . . ?
C17 O8 C14 110.3(2) . . ?
C15 O9 H9 109.5 . . ?
C16 O10 H10A 109.5 . . ?
C1 N1 Cu1 121.8(2) . . ?
C5 N1 Cu1 120.9(2) . . ?
C5 N1 C1 117.3(3) . . ?
C10 N2 Cu1 120.9(2) . 1_556 ?
C11 N2 Cu1 121.9(2) . 1_556 ?
C11 N2 C10 117.2(3) . . ?
C18 N3 C17 120.0(2) . . ?
C21 N3 C17 119.3(2) . . ?
C21 N3 C18 120.7(2) . . ?
C18 N4 H4 117.7 . . ?
C19 N4 H4 117.7 . . ?
C19 N4 C18 124.7(2) . . ?
H5A N5 H5B 120.0 . . ?
C19 N5 H5A 120.0 . . ?
C19 N5 H5B 120.0 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(3) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 116.7(3) . . ?
C2 C3 C6 120.9(3) . . ?
C4 C3 C6 122.4(3) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4A 120.4 . . ?
N1 C5 C4 123.4(3) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C3 C6 H6A 109.0 . . ?
C3 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 C3 112.8(3) . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C6 C7 C8 111.7(2) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 C12 116.6(3) . . ?
C12 C8 C7 122.6(3) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9A 119.9 . . ?
N2 C10 C9 123.0(3) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
N2 C11 H11 118.6 . . ?
N2 C11 C12 122.8(3) . . ?
C12 C11 H11 118.6 . . ?
C8 C12 H12 119.9 . . ?
C11 C12 C8 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
O7 C13 H13A 109.8 . . ?
O7 C13 H13B 109.8 . . ?
O7 C13 C14 109.3(2) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
O8 C14 C13 108.7(2) . . ?
O8 C14 H14 108.5 . . ?
O8 C14 C15 106.0(2) . . ?
C13 C14 H14 108.5 . . ?
C13 C14 C15 116.4(3) . . ?
C15 C14 H14 108.5 . . ?
O9 C15 C14 107.7(2) . . ?
O9 C15 H15 111.4 . . ?
O9 C15 C16 111.6(2) . . ?
C14 C15 H15 111.4 . . ?
C16 C15 C14 102.9(2) . . ?
C16 C15 H15 111.4 . . ?
O10 C16 C15 116.4(2) . . ?
O10 C16 H16 108.0 . . ?
O10 C16 C17 114.0(2) . . ?
C15 C16 H16 108.0 . . ?
C15 C16 C17 102.0(2) . . ?
C17 C16 H16 108.0 . . ?
O8 C17 N3 108.3(2) . . ?
O8 C17 C16 106.2(2) . . ?
O8 C17 H17 109.7 . . ?
N3 C17 C16 113.1(2) . . ?
N3 C17 H17 109.7 . . ?
C16 C17 H17 109.7 . . ?
O11 C18 N3 123.1(3) . . ?
O11 C18 N4 120.8(3) . . ?
N4 C18 N3 116.1(2) . . ?
N4 C19 C20 117.3(3) . . ?
N5 C19 N4 119.6(3) . . ?
N5 C19 C20 123.1(3) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.9(3) . . ?
C21 C20 H20 120.6 . . ?
N3 C21 H21 118.9 . . ?
C20 C21 N3 122.2(3) . . ?
C20 C21 H21 118.9 . . ?
O12 P2 O15 105.19(12) . . ?
O13 P2 O12 112.03(12) . . ?
O13 P2 O15 108.32(12) . . ?
O14 P2 O12 110.37(13) . . ?
O14 P2 O13 115.30(12) . . ?
O14 P2 O15 104.84(11) . . ?
P2 O12 H12A 109.5 . . ?
C22 O15 P2 117.64(16) . . ?
C26 O16 C23 110.1(2) . . ?
C24 O17 H17A 109.5 . . ?
C25 O18 H18 109.5 . . ?
C27 N6 C26 117.8(2) . . ?
C30 N6 C26 122.7(2) . . ?
C30 N6 C27 119.4(2) . . ?
C28 N7 C27 120.7(2) . . ?
H8A N8 H8B 120.0 . . ?
C28 N8 H8A 120.0 . . ?
C28 N8 H8B 120.0 . . ?
O15 C22 H22A 109.7 . . ?
O15 C22 H22B 109.7 . . ?
O15 C22 C23 109.7(2) . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
O16 C23 C22 109.3(2) . . ?
O16 C23 H23 108.3 . . ?
O16 C23 C24 106.2(2) . . ?
C22 C23 H23 108.3 . . ?
C22 C23 C24 116.2(3) . . ?
C24 C23 H23 108.3 . . ?
O17 C24 C23 108.4(2) . . ?
O17 C24 H24 111.3 . . ?
O17 C24 C25 110.7(2) . . ?
C23 C24 H24 111.3 . . ?
C23 C24 C25 103.5(2) . . ?
C25 C24 H24 111.3 . . ?
O18 C25 C24 113.4(2) . . ?
O18 C25 H25 110.5 . . ?
O18 C25 C26 109.5(2) . . ?
C24 C25 H25 110.5 . . ?
C26 C25 C24 102.1(2) . . ?
C26 C25 H25 110.5 . . ?
O16 C26 N6 107.7(2) . . ?
O16 C26 C25 106.8(2) . . ?
O16 C26 H26 108.5 . . ?
N6 C26 C25 116.6(2) . . ?
N6 C26 H26 108.5 . . ?
C25 C26 H26 108.5 . . ?
O19 C27 N6 119.3(3) . . ?
O19 C27 N7 121.5(3) . . ?
N7 C27 N6 119.2(2) . . ?
N7 C28 C29 120.4(3) . . ?
N8 C28 N7 119.4(3) . . ?
N8 C28 C29 120.2(3) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 C28 118.4(3) . . ?
C30 C29 H29 120.8 . . ?
N6 C30 H30 119.2 . . ?
C29 C30 N6 121.7(3) . . ?
C29 C30 H30 119.2 . . ?
H20A O20 H20B 104.5 . . ?
H21A O21 H21B 104.5 . . ?
H22C O22 H22D 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A O14 0.85 1.82 2.602(3) 151.3 1_565 yes
O1 H1B O6 0.85 1.81 2.617(3) 156.3 . yes
O2 H2A O6 0.85 1.79 2.611(3) 162.0 1_455 yes
O2 H2B O20 0.85 1.84 2.678(3) 166.5 . yes
O3 H3A O13 0.85 1.95 2.794(3) 173.7 1_565 yes
O10 H10A O16 0.82 2.04 2.837(3) 164.1 1_554 yes
N4 H4 N7 0.86 1.97 2.827(3) 172.9 1_564 yes
N5 H5A O19 0.86 1.93 2.788(3) 176.9 1_564 yes
N5 H5B O22 0.86 1.95 2.784(3) 164.1 1_565 yes
O12 H12A O5 0.82 1.72 2.458(3) 148.2 . yes
O18 H18 O13 0.82 1.90 2.710(3) 171.3 1_655 yes
O20 H20A O4 0.85 2.09 2.797(3) 140.5 . yes
O20 H20B O12 0.85 2.07 2.856(3) 154.4 1_455 yes
O21 H21A O13 0.85 1.93 2.776(3) 171.5 . yes
O21 H21B O5 0.85 2.08 2.844(3) 149.8 . yes
O22 H22C O21 0.85 1.94 2.766(4) 165.3 1_655 yes
O22 H22D O14 0.85 1.81 2.663(3) 176.9 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 C2 -179.8(2) . . . . ?
Cu1 N1 C5 C4 179.1(2) . . . . ?
Cu1 N2 C10 C9 176.5(2) 1_556 . . . ?
Cu1 N2 C11 C12 -176.8(2) 1_556 . . . ?
P1 O7 C13 C14 157.2(2) . . . . ?
O4 P1 O7 C13 -31.3(3) . . . . ?
O5 P1 O4 Cu1 113.42(14) . . . . ?
O5 P1 O7 C13 89.3(2) . . . . ?
O6 P1 O4 Cu1 -14.31(18) . . . . ?
O6 P1 O7 C13 -153.0(2) . . . . ?
O7 P1 O4 Cu1 -129.16(13) . . . . ?
O7 C13 C14 O8 -63.9(3) . . . . ?
O7 C13 C14 C15 55.6(3) . . . . ?
O8 C14 C15 O9 -94.3(3) . . . . ?
O8 C14 C15 C16 23.8(3) . . . . ?
O9 C15 C16 O10 -43.4(3) . . . . ?
O9 C15 C16 C17 81.5(3) . . . . ?
O10 C16 C17 O8 159.5(2) . . . . ?
O10 C16 C17 N3 -81.8(3) . . . . ?
N1 C1 C2 C3 1.3(5) . . . . ?
N2 C11 C12 C8 1.2(5) . . . . ?
N4 C19 C20 C21 3.5(4) . . . . ?
N5 C19 C20 C21 -177.8(3) . . . . ?
C1 N1 C5 C4 -1.1(4) . . . . ?
C1 C2 C3 C4 -2.3(5) . . . . ?
C1 C2 C3 C6 178.3(3) . . . . ?
C2 C3 C4 C5 1.6(5) . . . . ?
C2 C3 C6 C7 89.3(4) . . . . ?
C3 C4 C5 N1 0.1(5) . . . . ?
C3 C6 C7 C8 -172.9(3) . . . . ?
C4 C3 C6 C7 -90.1(4) . . . . ?
C5 N1 C1 C2 0.4(4) . . . . ?
C6 C3 C4 C5 -179.0(3) . . . . ?
C6 C7 C8 C9 -80.2(4) . . . . ?
C6 C7 C8 C12 99.3(4) . . . . ?
C7 C8 C9 C10 -179.1(3) . . . . ?
C7 C8 C12 C11 178.7(3) . . . . ?
C8 C9 C10 N2 -0.4(5) . . . . ?
C9 C8 C12 C11 -1.7(4) . . . . ?
C10 N2 C11 C12 -0.2(4) . . . . ?
C11 N2 C10 C9 -0.2(4) . . . . ?
C12 C8 C9 C10 1.4(5) . . . . ?
C13 C14 C15 O9 144.8(3) . . . . ?
C13 C14 C15 C16 -97.2(3) . . . . ?
C14 O8 C17 N3 -140.8(2) . . . . ?
C14 O8 C17 C16 -18.9(3) . . . . ?
C14 C15 C16 O10 -158.6(2) . . . . ?
C14 C15 C16 C17 -33.8(3) . . . . ?
C15 C16 C17 O8 33.1(3) . . . . ?
C15 C16 C17 N3 151.8(2) . . . . ?
C17 O8 C14 C13 122.6(3) . . . . ?
C17 O8 C14 C15 -3.2(3) . . . . ?
C17 N3 C18 O11 2.0(4) . . . . ?
C17 N3 C18 N4 -176.9(2) . . . . ?
C17 N3 C21 C20 176.5(3) . . . . ?
C18 N3 C17 O8 -115.4(3) . . . . ?
C18 N3 C17 C16 127.1(3) . . . . ?
C18 N3 C21 C20 -4.7(4) . . . . ?
C18 N4 C19 N5 177.3(3) . . . . ?
C18 N4 C19 C20 -3.9(4) . . . . ?
C19 N4 C18 O11 -178.9(3) . . . . ?
C19 N4 C18 N3 0.0(4) . . . . ?
C19 C20 C21 N3 0.6(5) . . . . ?
C21 N3 C17 O8 63.5(3) . . . . ?
C21 N3 C17 C16 -54.0(3) . . . . ?
C21 N3 C18 O11 -176.8(3) . . . . ?
C21 N3 C18 N4 4.3(4) . . . . ?
P2 O15 C22 C23 -171.9(2) . . . . ?
O12 P2 O15 C22 63.7(2) . . . . ?
O13 P2 O15 C22 -56.2(2) . . . . ?
O14 P2 O15 C22 -179.8(2) . . . . ?
O15 C22 C23 O16 -69.3(3) . . . . ?
O15 C22 C23 C24 50.8(3) . . . . ?
O16 C23 C24 O17 -92.4(3) . . . . ?
O16 C23 C24 C25 25.2(3) . . . . ?
O17 C24 C25 O18 -34.5(3) . . . . ?
O17 C24 C25 C26 83.2(3) . . . . ?
O18 C25 C26 O16 149.9(2) . . . . ?
O18 C25 C26 N6 -89.6(3) . . . . ?
N7 C28 C29 C30 0.8(5) . . . . ?
N8 C28 C29 C30 -179.7(3) . . . . ?
C22 C23 C24 O17 145.7(2) . . . . ?
C22 C23 C24 C25 -96.7(3) . . . . ?
C23 O16 C26 N6 -140.5(2) . . . . ?
C23 O16 C26 C25 -14.5(3) . . . . ?
C23 C24 C25 O18 -150.5(2) . . . . ?
C23 C24 C25 C26 -32.8(3) . . . . ?
C24 C25 C26 O16 29.5(3) . . . . ?
C24 C25 C26 N6 150.0(2) . . . . ?
C26 O16 C23 C22 119.2(2) . . . . ?
C26 O16 C23 C24 -7.0(3) . . . . ?
C26 N6 C27 O19 1.0(4) . . . . ?
C26 N6 C27 N7 -179.8(2) . . . . ?
C26 N6 C30 C29 -178.3(3) . . . . ?
C27 N6 C26 O16 -81.9(3) . . . . ?
C27 N6 C26 C25 158.1(2) . . . . ?
C27 N6 C30 C29 -2.8(5) . . . . ?
C27 N7 C28 N8 -178.5(3) . . . . ?
C27 N7 C28 C29 1.0(4) . . . . ?
C28 N7 C27 O19 175.6(3) . . . . ?
C28 N7 C27 N6 -3.6(4) . . . . ?
C28 C29 C30 N6 0.2(5) . . . . ?
C30 N6 C26 O16 93.7(3) . . . . ?
C30 N6 C26 C25 -26.3(4) . . . . ?
C30 N6 C27 O19 -174.7(3) . . . . ?
C30 N6 C27 N7 4.5(4) . . . . ?

_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_a_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc2kdfm1
_database_code_depnum_ccdc_archive 'CCDC 2365443'
loop_
_audit_author_name
_audit_author_address
'Yaqoot Khan'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2025-05-16 downloaded from the CCDC.
;
_audit_creation_date             2024-04-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H20 Cu N5 O14 P3, 2(H2 O)'
_chemical_formula_sum            'C19 H24 Cu N5 O16 P3'
_chemical_formula_weight         734.88
_chemical_absolute_configuration ad
_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'
Cu Cu 0.3201 1.2651 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.0931(4)
_cell_length_b                   9.8028(5)
_cell_length_c                   10.6048(5)
_cell_angle_alpha                104.396(2)
_cell_angle_beta                 106.502(2)
_cell_angle_gamma                93.529(2)
_cell_volume                     677.83(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6737
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5971
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0702 before and 0.0588 after correction.
The Ratio of minimum to maximum transmission is 0.8007.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             375
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10034
_diffrn_reflns_point_group_measured_fraction_full 0.859
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.340
_diffrn_reflns_theta_min         3.026
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.604
_reflns_Friedel_fraction_full    0.723
_reflns_Friedel_fraction_max     0.602
_reflns_number_gt                5094
_reflns_number_total             5435
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.001(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5435
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      0.950
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0606
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.999(9)
 0.001(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3.a Free rotating group:
 O16(H16A,H16B), O15(H15A,H15B)
3.b Ternary CH refined with riding coordinates:
 C12(H12A), C13(H13), C14(H14), C15(H15)
3.c Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
3.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C18(H18),
 C19(H19)
3.e X=CH2 refined with riding coordinates:
 N5(H5A,H5B)
3.f Idealised tetrahedral OH refined as rotating group:
 O12(H12), O13(H13A)
;
_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 0.13479(4) 0.66587(3) 0.68451(3) 0.01847(10) Uani 1 1 d . . . . .
N1 N 0.1494(4) 0.7675(3) 0.8742(3) 0.0214(6) Uani 1 1 d . . . . .
P1 P 0.62596(12) 0.56938(8) 0.59703(8) 0.01939(17) Uani 1 1 d . . . . .
O1 O 0.2270(4) 0.8418(2) 0.6473(2) 0.0243(5) Uani 1 1 d . . . . .
C1 C 0.1265(6) 0.3639(4) 0.6927(3) 0.0285(8) Uani 1 1 d . . . . .
H1 H 0.130329 0.342867 0.603082 0.034 Uiso 1 1 calc R U . . .
N2 N 0.1311(4) 0.4986(3) 0.7601(3) 0.0198(5) Uani 1 1 d . . . . .
P2 P 0.22624(11) 0.58787(8) 0.41175(7) 0.01633(16) Uani 1 1 d . . . . .
C2 C 0.1161(8) 0.2547(4) 0.7516(4) 0.0474(11) Uani 1 1 d . . . . .
H2 H 0.111899 0.161045 0.702402 0.057 Uiso 1 1 calc R U . . .
O2 O 0.1256(3) 0.5494(2) 0.5069(2) 0.0197(5) Uani 1 1 d . . . . .
O3 O 0.0120(4) 0.9454(3) 0.4682(3) 0.0370(6) Uani 1 1 d . . . . .
P3 P 0.19442(12) 0.88372(8) 0.51606(8) 0.02034(18) Uani 1 1 d . . . . .
C3 C 0.1122(9) 0.2866(4) 0.8847(5) 0.0603(15) Uani 1 1 d . . . . .
H3 H 0.105098 0.214277 0.926478 0.072 Uiso 1 1 calc R U . . .
N3 N 0.6402(5) 0.3989(3) 0.1274(3) 0.0275(6) Uani 1 1 d . . . . .
C4 C 0.1187(7) 0.4266(4) 0.9561(4) 0.0408(10) Uani 1 1 d . . . . .
H4 H 0.115276 0.449826 1.045923 0.049 Uiso 1 1 calc R U . . .
N4 N 0.6302(5) 0.5241(3) -0.0360(3) 0.0332(7) Uani 1 1 d . . . . .
O4 O 0.3764(4) 0.9848(3) 0.5235(3) 0.0372(6) Uani 1 1 d . . . . .
O5 O 0.1881(4) 0.7421(2) 0.3977(2) 0.0257(5) Uani 1 1 d . . . . .
C5 C 0.1304(5) 0.5307(3) 0.8910(3) 0.0220(6) Uani 1 1 d . . . . .
N5 N 0.6340(5) 0.7670(4) 0.0160(4) 0.0441(9) Uani 1 1 d . . . . .
H5A H 0.625696 0.762371 -0.067507 0.053 Uiso 1 1 calc R U . . .
H5B H 0.639248 0.847745 0.073010 0.053 Uiso 1 1 calc R U . . .
C6 C 0.1382(5) 0.6839(3) 0.9548(3) 0.0187(6) Uani 1 1 d . . . . .
O6 O 0.1717(4) 0.4909(3) 0.2729(2) 0.0279(6) Uani 1 1 d . . . . .
O7 O 0.4600(3) 0.6140(3) 0.4810(2) 0.0272(5) Uani 1 1 d . . . . .
C7 C 0.1336(6) 0.7387(4) 1.0876(3) 0.0266(8) Uani 1 1 d . . . . .
H7 H 0.128540 0.679452 1.143093 0.032 Uiso 1 1 calc R U . . .
C8 C 0.1368(6) 0.8842(4) 1.1352(4) 0.0340(9) Uani 1 1 d . . . . .
H8 H 0.133845 0.923943 1.223759 0.041 Uiso 1 1 calc R U . . .
O8 O 0.5455(4) 0.5580(3) 0.7091(2) 0.0365(6) Uani 1 1 d . . . . .
O9 O 0.8057(3) 0.6713(2) 0.6260(3) 0.0288(5) Uani 1 1 d . . . . .
C9 C 0.1443(7) 0.9689(4) 1.0520(4) 0.0395(10) Uani 1 1 d . . . . .
H9 H 0.143671 1.066362 1.082315 0.047 Uiso 1 1 calc R U . . .
O10 O 0.6655(4) 0.4211(2) 0.5151(3) 0.0285(5) Uani 1 1 d . . . . .
C10 C 0.1528(6) 0.9071(4) 0.9210(3) 0.0340(9) Uani 1 1 d . . . . .
H10 H 0.160993 0.964866 0.864622 0.041 Uiso 1 1 calc R U . . .
O11 O 0.4836(4) 0.2618(3) 0.2282(3) 0.0313(5) Uani 1 1 d . . . . .
C11 C 0.5197(6) 0.2951(4) 0.4688(4) 0.0318(8) Uani 1 1 d . . . . .
H11A H 0.387132 0.321640 0.449730 0.038 Uiso 1 1 calc R U . . .
H11B H 0.538381 0.246529 0.539821 0.038 Uiso 1 1 calc R U . . .
O12 O 0.7378(4) 0.0162(2) 0.2726(3) 0.0358(6) Uani 1 1 d . . . . .
H12 H 0.832058 -0.018648 0.310962 0.054 Uiso 1 1 calc R U . . .
C12 C 0.5421(5) 0.1969(3) 0.3404(4) 0.0272(7) Uani 1 1 d . . . . .
H12A H 0.452355 0.107901 0.316373 0.033 Uiso 1 1 calc R U . . .
C13 C 0.7503(5) 0.1609(3) 0.3489(4) 0.0259(7) Uani 1 1 d . . . . .
H13 H 0.832475 0.177788 0.444260 0.031 Uiso 1 1 calc R U . . .
O13 O 0.9868(4) 0.2233(3) 0.2345(3) 0.0421(7) Uani 1 1 d . . . . .
H13A H 1.061387 0.294388 0.242639 0.063 Uiso 1 1 calc R U . . .
O14 O 0.6266(6) 0.2856(3) -0.0920(3) 0.0572(9) Uani 1 1 d . . . . .
C14 C 0.8261(5) 0.2645(3) 0.2825(4) 0.0263(7) Uani 1 1 d . . . . .
H14 H 0.867049 0.358841 0.348654 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6386(5) 0.2672(3) 0.1707(4) 0.0265(7) Uani 1 1 d . . . . .
H15 H 0.616423 0.184166 0.091595 0.032 Uiso 1 1 calc R U . . .
C16 C 0.6315(6) 0.3936(4) -0.0063(4) 0.0320(8) Uani 1 1 d . . . . .
C17 C 0.6386(5) 0.6519(4) 0.0559(4) 0.0284(7) Uani 1 1 d . . . . .
C18 C 0.6509(6) 0.6507(4) 0.1909(4) 0.0307(8) Uani 1 1 d . . . . .
H18 H 0.659622 0.735006 0.257636 0.037 Uiso 1 1 calc R U . . .
C19 C 0.6499(6) 0.5267(4) 0.2209(4) 0.0311(8) Uani 1 1 d . . . . .
H19 H 0.656077 0.526510 0.309589 0.037 Uiso 1 1 calc R U . . .
O16 O 0.6020(7) 0.9650(5) -0.1354(5) 0.0811(13) Uani 1 1 d G . . . .
H16A H 0.501226 1.000271 -0.172274 0.122 Uiso 1 1 d G U . . .
H16B H 0.700108 1.028065 -0.119183 0.122 Uiso 1 1 d G U . . .
O15 O 0.7336(6) 0.9388(3) 0.6019(5) 0.0618(10) Uani 1 1 d G . . . .
H15A H 0.748407 0.868577 0.635666 0.093 Uiso 1 1 d G U . . .
H15B H 0.694746 0.908608 0.515037 0.093 Uiso 1 1 d G 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
Cu1 N1 1.980(3) . ?
Cu1 O1 1.976(2) . ?
Cu1 N2 1.998(3) . ?
Cu1 O2 1.925(2) . ?
Cu1 O9 2.246(2) 1_455 ?
N1 C6 1.338(4) . ?
N1 C10 1.331(4) . ?
P1 O7 1.612(2) . ?
P1 O8 1.481(2) . ?
P1 O9 1.479(2) . ?
P1 O10 1.583(2) . ?
O1 P3 1.508(2) . ?
C1 H1 0.9300 . ?
C1 N2 1.330(4) . ?
C1 C2 1.374(5) . ?
N2 C5 1.347(4) . ?
P2 O2 1.496(2) . ?
P2 O5 1.588(2) . ?
P2 O6 1.469(2) . ?
P2 O7 1.587(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(6) . ?
O3 P3 1.475(3) . ?
P3 O4 1.550(3) . ?
P3 O5 1.612(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(5) . ?
N3 C15 1.474(4) . ?
N3 C16 1.389(5) . ?
N3 C19 1.374(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(5) . ?
N4 C16 1.391(5) . ?
N4 C17 1.369(5) . ?
C5 C6 1.476(4) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N5 C17 1.299(5) . ?
C6 C7 1.387(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.362(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(5) . ?
O10 C11 1.445(4) . ?
C10 H10 0.9300 . ?
O11 C12 1.456(4) . ?
O11 C15 1.405(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.515(5) . ?
O12 H12 0.8200 . ?
O12 C13 1.431(4) . ?
C12 H12A 0.9800 . ?
C12 C13 1.523(5) . ?
C13 H13 0.9800 . ?
C13 C14 1.523(5) . ?
O13 H13A 0.8200 . ?
O13 C14 1.416(4) . ?
O14 C16 1.204(4) . ?
C14 H14 0.9800 . ?
C14 C15 1.517(5) . ?
C15 H15 0.9800 . ?
C17 C18 1.412(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.331(5) . ?
C19 H19 0.9300 . ?
O16 H16A 0.8501 . ?
O16 H16B 0.8499 . ?
O15 H15A 0.8500 . ?
O15 H15B 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 81.27(11) . . ?
N1 Cu1 O9 87.61(11) . 1_455 ?
O1 Cu1 N1 92.72(10) . . ?
O1 Cu1 N2 161.73(10) . . ?
O1 Cu1 O9 100.65(9) . 1_455 ?
N2 Cu1 O9 96.35(10) . 1_455 ?
O2 Cu1 N1 173.88(11) . . ?
O2 Cu1 O1 92.69(9) . . ?
O2 Cu1 N2 92.71(10) . . ?
O2 Cu1 O9 94.19(9) . 1_455 ?
C6 N1 Cu1 115.1(2) . . ?
C10 N1 Cu1 125.2(2) . . ?
C10 N1 C6 119.5(3) . . ?
O8 P1 O7 109.51(14) . . ?
O8 P1 O10 112.83(15) . . ?
O9 P1 O7 104.16(14) . . ?
O9 P1 O8 120.06(16) . . ?
O9 P1 O10 106.08(13) . . ?
O10 P1 O7 102.49(14) . . ?
P3 O1 Cu1 131.77(14) . . ?
N2 C1 H1 119.0 . . ?
N2 C1 C2 122.0(3) . . ?
C2 C1 H1 119.0 . . ?
C1 N2 Cu1 126.0(2) . . ?
C1 N2 C5 119.5(3) . . ?
C5 N2 Cu1 114.4(2) . . ?
O2 P2 O5 110.05(12) . . ?
O2 P2 O7 109.99(13) . . ?
O6 P2 O2 116.79(14) . . ?
O6 P2 O5 107.58(13) . . ?
O6 P2 O7 110.65(14) . . ?
O7 P2 O5 100.53(13) . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.7(4) . . ?
C3 C2 H2 120.6 . . ?
P2 O2 Cu1 126.88(14) . . ?
O1 P3 O4 110.83(15) . . ?
O1 P3 O5 107.13(12) . . ?
O3 P3 O1 117.08(15) . . ?
O3 P3 O4 109.22(16) . . ?
O3 P3 O5 107.33(14) . . ?
O4 P3 O5 104.41(13) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(4) . . ?
C4 C3 H3 120.1 . . ?
C16 N3 C15 120.3(3) . . ?
C19 N3 C15 119.2(3) . . ?
C19 N3 C16 120.5(3) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 H4 120.8 . . ?
C17 N4 C16 124.8(3) . . ?
P2 O5 P3 128.60(15) . . ?
N2 C5 C4 121.6(3) . . ?
N2 C5 C6 114.3(3) . . ?
C4 C5 C6 124.1(3) . . ?
H5A N5 H5B 120.0 . . ?
C17 N5 H5A 120.0 . . ?
C17 N5 H5B 120.0 . . ?
N1 C6 C5 114.7(3) . . ?
N1 C6 C7 121.9(3) . . ?
C7 C6 C5 123.4(3) . . ?
P2 O7 P1 139.54(16) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.1 . . ?
P1 O9 Cu1 136.15(14) . 1_655 ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.9(3) . . ?
C10 C9 H9 120.6 . . ?
C11 O10 P1 121.6(2) . . ?
N1 C10 C9 121.7(3) . . ?
N1 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C15 O11 C12 109.2(3) . . ?
O10 C11 H11A 109.8 . . ?
O10 C11 H11B 109.8 . . ?
O10 C11 C12 109.5(3) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C13 O12 H12 109.5 . . ?
O11 C12 C11 109.5(3) . . ?
O11 C12 H12A 108.3 . . ?
O11 C12 C13 106.2(3) . . ?
C11 C12 H12A 108.3 . . ?
C11 C12 C13 116.0(3) . . ?
C13 C12 H12A 108.3 . . ?
O12 C13 C12 109.5(3) . . ?
O12 C13 H13 111.1 . . ?
O12 C13 C14 111.7(3) . . ?
C12 C13 H13 111.1 . . ?
C14 C13 C12 102.2(3) . . ?
C14 C13 H13 111.1 . . ?
C14 O13 H13A 109.5 . . ?
C13 C14 H14 109.1 . . ?
O13 C14 C13 113.7(3) . . ?
O13 C14 H14 109.1 . . ?
O13 C14 C15 114.2(3) . . ?
C15 C14 C13 101.2(3) . . ?
C15 C14 H14 109.1 . . ?
N3 C15 C14 113.3(3) . . ?
N3 C15 H15 110.1 . . ?
O11 C15 N3 107.4(3) . . ?
O11 C15 C14 105.6(3) . . ?
O11 C15 H15 110.1 . . ?
C14 C15 H15 110.1 . . ?
N3 C16 N4 115.2(3) . . ?
O14 C16 N3 123.7(4) . . ?
O14 C16 N4 121.1(3) . . ?
N4 C17 C18 117.3(3) . . ?
N5 C17 N4 119.4(3) . . ?
N5 C17 C18 123.3(3) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.7(3) . . ?
C19 C18 H18 120.6 . . ?
N3 C19 H19 118.3 . . ?
C18 C19 N3 123.4(3) . . ?
C18 C19 H19 118.3 . . ?
H16A O16 H16B 104.5 . . ?
H15A O15 H15B 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O12 H12 O3 0.82 1.92 2.676(4) 153.6 1_645 yes
O13 H13A O6 0.82 1.95 2.741(4) 162.7 1_655 yes
O15 H15A O9 0.85 1.98 2.761(4) 151.5 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C6 C5 3.9(4) . . . . ?
Cu1 N1 C6 C7 -175.8(3) . . . . ?
Cu1 N1 C10 C9 173.8(3) . . . . ?
Cu1 O1 P3 O3 85.6(2) . . . . ?
Cu1 O1 P3 O4 -148.22(18) . . . . ?
Cu1 O1 P3 O5 -34.9(2) . . . . ?
Cu1 N2 C5 C4 177.0(3) . . . . ?
Cu1 N2 C5 C6 -1.6(4) . . . . ?
N1 C6 C7 C8 1.3(5) . . . . ?
P1 O10 C11 C12 151.1(2) . . . . ?
O1 P3 O5 P2 -4.9(2) . . . . ?
C1 N2 C5 C4 -2.1(5) . . . . ?
C1 N2 C5 C6 179.3(3) . . . . ?
C1 C2 C3 C4 0.0(8) . . . . ?
N2 C1 C2 C3 -0.5(7) . . . . ?
N2 C5 C6 N1 -1.5(4) . . . . ?
N2 C5 C6 C7 178.3(3) . . . . ?
C2 C1 N2 Cu1 -177.3(3) . . . . ?
C2 C1 N2 C5 1.6(6) . . . . ?
C2 C3 C4 C5 -0.4(8) . . . . ?
O2 P2 O5 P3 42.7(2) . . . . ?
O2 P2 O7 P1 24.4(3) . . . . ?
O3 P3 O5 P2 -131.4(2) . . . . ?
C3 C4 C5 N2 1.5(7) . . . . ?
C3 C4 C5 C6 179.9(4) . . . . ?
C4 C5 C6 N1 180.0(4) . . . . ?
C4 C5 C6 C7 -0.3(6) . . . . ?
N4 C17 C18 C19 -1.2(6) . . . . ?
O4 P3 O5 P2 112.7(2) . . . . ?
O5 P2 O2 Cu1 -47.5(2) . . . . ?
O5 P2 O7 P1 140.4(2) . . . . ?
C5 C6 C7 C8 -178.4(3) . . . . ?
N5 C17 C18 C19 178.4(4) . . . . ?
C6 N1 C10 C9 -0.2(6) . . . . ?
C6 C7 C8 C9 0.0(6) . . . . ?
O6 P2 O2 Cu1 -170.45(15) . . . . ?
O6 P2 O5 P3 170.97(19) . . . . ?
O6 P2 O7 P1 -106.1(3) . . . . ?
O7 P1 O9 Cu1 -146.3(2) . . . 1_655 ?
O7 P1 O10 C11 -70.9(3) . . . . ?
O7 P2 O2 Cu1 62.4(2) . . . . ?
O7 P2 O5 P3 -73.2(2) . . . . ?
C7 C8 C9 C10 -1.3(7) . . . . ?
C8 C9 C10 N1 1.5(7) . . . . ?
O8 P1 O7 P2 -35.2(3) . . . . ?
O8 P1 O9 Cu1 90.8(2) . . . 1_655 ?
O8 P1 O10 C11 46.7(3) . . . . ?
O9 P1 O7 P2 -164.8(2) . . . . ?
O9 P1 O10 C11 -179.9(3) . . . . ?
O10 P1 O7 P2 84.8(3) . . . . ?
O10 P1 O9 Cu1 -38.5(3) . . . 1_655 ?
O10 C11 C12 O11 -68.3(4) . . . . ?
O10 C11 C12 C13 51.9(4) . . . . ?
C10 N1 C6 C5 178.5(3) . . . . ?
C10 N1 C6 C7 -1.2(5) . . . . ?
O11 C12 C13 O12 -94.8(3) . . . . ?
O11 C12 C13 C14 23.7(3) . . . . ?
C11 C12 C13 O12 143.3(3) . . . . ?
C11 C12 C13 C14 -98.2(3) . . . . ?
O12 C13 C14 O13 -42.6(4) . . . . ?
O12 C13 C14 C15 80.4(3) . . . . ?
C12 O11 C15 N3 -145.2(3) . . . . ?
C12 O11 C15 C14 -24.0(3) . . . . ?
C12 C13 C14 O13 -159.5(3) . . . . ?
C12 C13 C14 C15 -36.6(3) . . . . ?
C13 C14 C15 N3 155.3(3) . . . . ?
C13 C14 C15 O11 38.0(3) . . . . ?
O13 C14 C15 N3 -82.1(3) . . . . ?
O13 C14 C15 O11 160.6(2) . . . . ?
C15 N3 C16 N4 178.9(3) . . . . ?
C15 N3 C16 O14 -1.6(6) . . . . ?
C15 N3 C19 C18 -179.6(4) . . . . ?
C15 O11 C12 C11 125.9(3) . . . . ?
C15 O11 C12 C13 -0.1(3) . . . . ?
C16 N3 C15 O11 -126.1(3) . . . . ?
C16 N3 C15 C14 117.7(4) . . . . ?
C16 N3 C19 C18 0.2(6) . . . . ?
C16 N4 C17 N5 -179.2(4) . . . . ?
C16 N4 C17 C18 0.5(6) . . . . ?
C17 N4 C16 N3 0.7(5) . . . . ?
C17 N4 C16 O14 -178.9(4) . . . . ?
C17 C18 C19 N3 0.9(6) . . . . ?
C19 N3 C15 O11 53.8(4) . . . . ?
C19 N3 C15 C14 -62.5(4) . . . . ?
C19 N3 C16 N4 -1.0(5) . . . . ?
C19 N3 C16 O14 178.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.999(9)
2 0.001(9)

####################################################################### 
# 
# 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_b
_audit_block_doi                 10.5517/ccdc.csd.cc2kdfjy
_database_code_depnum_ccdc_archive 'CCDC 2365440'
loop_
_audit_author_name
_audit_author_address
'Yaqoot Khan'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2025-05-16 downloaded from the CCDC.
;
_audit_creation_date             2023-10-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H24 Cu N5 O9 P, 3.5(H2 O)'
_chemical_formula_sum            'C19 H31 Cu N5 O12.50 P'
_chemical_formula_weight         624.00
_chemical_absolute_configuration ad
_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'
Cu Cu 0.3201 1.2651 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, 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'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   11.0705(4)
_cell_length_b                   22.3081(10)
_cell_length_c                   20.3416(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5023.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    284.07
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.739
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6888
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0742 before and 0.0591 after correction.
The Ratio of minimum to maximum transmission is 0.9237.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43457
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.365
_diffrn_reflns_theta_min         2.285
_diffrn_ambient_temperature      284.07
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5200
_reflns_number_total             6253
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.012(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         6253
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.023
_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)+(0.0377P)²+3.9764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0780
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.988(15)
 0.012(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3. Restrained distances
 H11A-H12B
 2.2 with sigma of 0.02
 H12B-H15
 2.1 with sigma of 0.02
 H15-H12B
 2.2 with sigma of 0.02
4. Others
 Fixed Sof: H13C(0.5) H13D(0.5)
5.a Free rotating group:
 O13(H13C,H13D), O10(H10A,H10B), O11(H11A,H11B), O12(H12A,H12B)
5.b Rotating group:
 O1(H1A,H1B), O3(H3A,H3B)
5.c Ternary CH refined with riding coordinates:
 C14(H14), C15(H15), C17(H17)
5.d Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C16(H16A,H16B)
5.e Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C20(H20),
 C21(H21)
5.f X=CH2 refined with riding coordinates:
 N7(H7A,H7B)
5.g Idealised tetrahedral OH refined as rotating group:
 O8(H8A)
;
_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
P1 P -0.25663(8) 0.11742(3) -0.17115(4) 0.01487(15) Uani 1 1 d . . . . .
O1 O -0.4467(2) 0.10156(12) -0.36779(13) 0.0298(6) Uani 1 1 d . . . . .
H1A H -0.509394 0.093520 -0.390234 0.045 Uiso 1 1 d R U . . .
H1B H -0.399542 0.072083 -0.374624 0.045 Uiso 1 1 d R U . . .
N1 N -0.500000 0.19624(16) -0.250000 0.0171(8) Uani 1 2 d S T P . .
C1 C -0.5584(3) 0.22709(15) -0.20385(18) 0.0212(7) Uani 1 1 d . . . . .
H1 H -0.599165 0.206011 -0.171243 0.025 Uiso 1 1 calc R U . . .
Cu1 Cu -0.500000 0.10545(2) -0.250000 0.01510(13) Uani 1 2 d S T P . .
Cu2 Cu 0.000000 0.10635(2) -0.250000 0.01501(12) Uani 1 2 d S T P . .
O2 O -0.32343(18) 0.10430(10) -0.23519(11) 0.0183(5) Uani 1 1 d . . . . .
C2 C -0.5612(3) 0.28911(16) -0.20220(18) 0.0229(8) Uani 1 1 d . . . . .
H2 H -0.603679 0.308947 -0.169312 0.027 Uiso 1 1 calc R U . . .
N2 N -0.500000 0.51370(16) -0.250000 0.0175(8) Uani 1 2 d S T P . .
N3 N 0.000000 0.19704(16) -0.250000 0.0191(8) Uani 1 2 d S T P . .
O3 O 0.1534(2) 0.10815(12) -0.16316(14) 0.0302(6) Uani 1 1 d . . . . .
H3A H 0.223431 0.105601 -0.180241 0.045 Uiso 1 1 d R U . . .
H3B H 0.147111 0.076610 -0.139811 0.045 Uiso 1 1 d R U . . .
C3 C -0.500000 0.3214(2) -0.250000 0.0194(9) Uani 1 2 d S T P . .
N4 N 0.000000 0.51335(16) -0.250000 0.0181(8) Uani 1 2 d S T P . .
O4 O -0.12190(18) 0.10622(11) -0.17884(11) 0.0196(5) Uani 1 1 d . . . . .
C4 C -0.500000 0.3880(2) -0.250000 0.0201(9) Uani 1 2 d S T P . .
C5 C -0.3936(3) 0.42035(14) -0.2542(2) 0.0260(7) Uani 1 1 d . . . . .
H5 H -0.319935 0.400463 -0.257206 0.031 Uiso 1 1 calc R U . . .
N5 N -0.2860(3) 0.40625(12) -0.08125(15) 0.0248(7) Uani 1 1 d . . . . .
O5 O -0.3070(2) 0.08484(11) -0.11255(12) 0.0237(5) Uani 1 1 d . . . . .
O6 O -0.2782(2) 0.18810(10) -0.16101(12) 0.0237(5) Uani 1 1 d . . . . .
N6 N -0.3829(3) 0.49994(14) -0.09419(15) 0.0253(7) Uani 1 1 d . . . . .
C6 C -0.3971(3) 0.48265(14) -0.2539(2) 0.0242(7) Uani 1 1 d . . . . .
H6 H -0.324602 0.503613 -0.256585 0.029 Uiso 1 1 calc R U . . .
O7 O -0.2227(2) 0.31621(11) -0.12740(13) 0.0307(6) Uani 1 1 d . . . . .
N7 N -0.5880(3) 0.50664(16) -0.08198(16) 0.0339(8) Uani 1 1 d . . . . .
H7A H -0.584990 0.543270 -0.095059 0.041 Uiso 1 1 calc R U . . .
H7B H -0.656275 0.490841 -0.071581 0.041 Uiso 1 1 calc R U . . .
C7 C 0.0639(3) 0.48275(15) -0.20552(17) 0.0196(7) Uani 1 1 d . . . . .
H7 H 0.108073 0.503904 -0.174315 0.023 Uiso 1 1 calc R U . . .
C8 C 0.0668(3) 0.42074(15) -0.20415(17) 0.0202(7) Uani 1 1 d . . . . .
H8 H 0.113029 0.400910 -0.172794 0.024 Uiso 1 1 calc R U . . .
O8 O -0.0736(3) 0.24526(15) 0.00828(17) 0.0493(9) Uani 1 1 d . . . . .
H8A H -0.003693 0.254201 -0.000776 0.074 Uiso 1 1 calc R U . . .
O9 O -0.1801(3) 0.49001(12) -0.10667(16) 0.0375(7) Uani 1 1 d . . . . .
C9 C 0.000000 0.3881(2) -0.250000 0.0180(9) Uani 1 2 d S T P . .
C10 C 0.000000 0.32186(19) -0.250000 0.0172(9) Uani 1 2 d S T P . .
C11 C 0.1017(3) 0.28964(15) -0.23246(17) 0.0206(7) Uani 1 1 d . . . . .
H11 H 0.171862 0.309588 -0.220005 0.025 Uiso 1 1 calc R U . . .
C12 C 0.0989(3) 0.22797(15) -0.23347(17) 0.0210(7) Uani 1 1 d . . . . .
H12 H 0.168481 0.206988 -0.222229 0.025 Uiso 1 1 calc R U . . .
C13 C -0.2699(4) 0.21405(16) -0.09726(18) 0.0322(9) Uani 1 1 d . . . . .
H13A H -0.247911 0.183258 -0.065782 0.039 Uiso 1 1 calc R U . . .
H13B H -0.348176 0.229857 -0.084723 0.039 Uiso 1 1 calc R U . . .
C14 C -0.1779(3) 0.26359(15) -0.09492(18) 0.0238(7) Uani 1 1 d . . . . .
H14 H -0.102514 0.250394 -0.115656 0.029 Uiso 1 1 calc R U . . .
C15 C -0.1537(4) 0.28387(17) -0.0257(2) 0.0329(9) Uani 1 1 d . . . . .
H15 H -0.230626 0.284587 -0.001854 0.039 Uiso 1 1 calc DR U . . .
C16 C -0.1111(4) 0.34732(18) -0.0340(2) 0.0399(10) Uani 1 1 d . . . . .
H16A H -0.024522 0.348872 -0.041137 0.048 Uiso 1 1 calc R U . . .
H16B H -0.131191 0.371437 0.004173 0.048 Uiso 1 1 calc R U . . .
C17 C -0.1794(3) 0.36833(16) -0.0942(2) 0.0293(9) Uani 1 1 d . . . . .
H17 H -0.123842 0.389985 -0.123219 0.035 Uiso 1 1 calc R U . . .
C18 C -0.2802(3) 0.46735(16) -0.09442(18) 0.0258(8) Uani 1 1 d . . . . .
C19 C -0.4876(3) 0.47457(16) -0.07784(17) 0.0257(7) Uani 1 1 d . . . . .
C20 C -0.4923(4) 0.41376(16) -0.0565(2) 0.0336(9) Uani 1 1 d . . . . .
H20 H -0.563134 0.397272 -0.039881 0.040 Uiso 1 1 calc R U . . .
C21 C -0.3920(3) 0.38152(18) -0.0612(2) 0.0330(9) Uani 1 1 d . . . . .
H21 H -0.394269 0.341010 -0.050461 0.040 Uiso 1 1 calc R U . . .
O13 O -0.0170(4) 0.500000 0.000000 0.0478(11) Uani 1 2 d GS T P . .
H13C H -0.074239 0.495090 0.027341 0.072 Uiso 0.5 1 d G U P . .
H13D H -0.049363 0.493587 -0.037269 0.072 Uiso 0.5 1 d G U P . .
O10 O -0.3056(3) 0.07413(15) 0.02021(14) 0.0431(7) Uani 1 1 d G . . . .
H10A H -0.377145 0.060337 0.021863 0.065 Uiso 1 1 d G U . . .
H10B H -0.293926 0.081578 -0.020247 0.065 Uiso 1 1 d G U . . .
O11 O -0.2484(4) 0.18118(15) 0.08194(16) 0.0539(8) Uani 1 1 d G . . . .
H11A H -0.299705 0.208990 0.075700 0.081 Uiso 1 1 d DG U . . .
H11B H -0.278998 0.147770 0.070969 0.081 Uiso 1 1 d G U . . .
O12 O -0.3815(4) 0.28950(17) 0.0786(2) 0.0609(10) Uani 1 1 d G . . . .
H12A H -0.431372 0.318344 0.076179 0.091 Uiso 1 1 d G U . . .
H12B H -0.315362 0.305794 0.090188 0.091 Uiso 1 1 d DG 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
P1 O2 1.526(2) . ?
P1 O4 1.520(2) . ?
P1 O5 1.503(2) . ?
P1 O6 1.608(2) . ?
O1 H1A 0.8502 . ?
O1 H1B 0.8508 . ?
O1 Cu1 2.469(3) . ?
N1 C1 1.331(4) 4_454 ?
N1 C1 1.331(4) . ?
N1 Cu1 2.025(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.384(5) . ?
Cu1 O2 1.978(2) . ?
Cu1 O2 1.978(2) 4_454 ?
Cu1 N4 2.055(4) 5_445 ?
Cu2 N2 2.067(4) 5_545 ?
Cu2 N3 2.023(4) . ?
Cu2 O3 2.451(3) . ?
Cu2 O4 1.979(2) 4_554 ?
Cu2 O4 1.979(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(4) . ?
N2 C6 1.336(4) 4_454 ?
N2 C6 1.336(4) . ?
N3 C12 1.337(4) . ?
N3 C12 1.337(4) 4_554 ?
O3 H3A 0.8511 . ?
O3 H3B 0.8518 . ?
C3 C4 1.486(6) . ?
N4 C7 1.336(4) 4_554 ?
N4 C7 1.336(4) . ?
C4 C5 1.384(4) . ?
C4 C5 1.384(4) 4_454 ?
C5 H5 0.9300 . ?
C5 C6 1.390(4) . ?
N5 C17 1.476(5) . ?
N5 C18 1.391(4) . ?
N5 C21 1.359(5) . ?
O6 C13 1.423(4) . ?
N6 C18 1.350(5) . ?
N6 C19 1.333(5) . ?
C6 H6 0.9300 . ?
O7 C14 1.436(4) . ?
O7 C17 1.428(4) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
N7 C19 1.325(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.395(4) . ?
O8 H8A 0.8200 . ?
O8 C15 1.416(5) . ?
O9 C18 1.243(4) . ?
C9 C10 1.477(6) . ?
C10 C11 1.383(4) . ?
C10 C11 1.383(4) 4_554 ?
C11 H11 0.9300 . ?
C11 C12 1.376(5) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.504(5) . ?
C14 H14 0.9800 . ?
C14 C15 1.504(5) . ?
C15 H15 0.9800 . ?
C15 C16 1.501(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.514(6) . ?
C17 H17 0.9800 . ?
C19 C20 1.425(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.326(5) . ?
C21 H21 0.9300 . ?
O13 H13C 0.8499 . ?
O13 H13C 0.85(13) 3_565 ?
O13 H13D 0.85(8) 3_565 ?
O13 H13D 0.8505 . ?
O10 H10A 0.8505 . ?
O10 H10B 0.8495 . ?
O11 H11A 0.8503 . ?
O11 H11B 0.8484 . ?
O12 H12A 0.8493 . ?
O12 H12B 0.8504 . ?

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 P1 O6 103.04(12) . . ?
O4 P1 O2 110.86(13) . . ?
O4 P1 O6 108.65(13) . . ?
O5 P1 O2 113.85(13) . . ?
O5 P1 O4 111.47(14) . . ?
O5 P1 O6 108.50(13) . . ?
H1A O1 H1B 104.5 . . ?
Cu1 O1 H1A 109.5 . . ?
Cu1 O1 H1B 109.4 . . ?
C1 N1 C1 117.7(4) 4_454 . ?
C1 N1 Cu1 121.1(2) 4_454 . ?
C1 N1 Cu1 121.1(2) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(3) . . ?
C2 C1 H1 118.5 . . ?
N1 Cu1 O1 92.01(6) . . ?
N1 Cu1 N4 180.0 . 5_445 ?
O2 Cu1 O1 84.90(9) . . ?
O2 Cu1 O1 95.05(9) 4_454 . ?
O2 Cu1 N1 90.74(6) 4_454 . ?
O2 Cu1 N1 90.74(6) . . ?
O2 Cu1 O2 178.51(13) 4_454 . ?
O2 Cu1 N4 89.26(6) 4_454 5_445 ?
O2 Cu1 N4 89.26(6) . 5_445 ?
N4 Cu1 O1 87.99(6) 5_445 . ?
N2 Cu2 O3 90.94(6) 5_545 . ?
N3 Cu2 N2 180.0 . 5_545 ?
N3 Cu2 O3 89.06(6) . . ?
O4 Cu2 N2 89.91(7) 4_554 5_545 ?
O4 Cu2 N2 89.91(7) . 5_545 ?
O4 Cu2 N3 90.09(7) . . ?
O4 Cu2 N3 90.09(7) 4_554 . ?
O4 Cu2 O3 93.13(9) 4_554 . ?
O4 Cu2 O3 86.87(9) . . ?
O4 Cu2 O4 179.83(14) . 4_554 ?
P1 O2 Cu1 127.33(13) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C6 N2 Cu2 121.23(19) 4_454 5_455 ?
C6 N2 Cu2 121.23(19) . 5_455 ?
C6 N2 C6 117.5(4) 4_454 . ?
C12 N3 Cu2 121.07(19) . . ?
C12 N3 Cu2 121.06(19) 4_554 . ?
C12 N3 C12 117.9(4) 4_554 . ?
Cu2 O3 H3A 109.6 . . ?
Cu2 O3 H3B 109.4 . . ?
H3A O3 H3B 104.3 . . ?
C2 C3 C2 117.4(4) 4_454 . ?
C2 C3 C4 121.3(2) . . ?
C2 C3 C4 121.3(2) 4_454 . ?
C7 N4 Cu1 120.7(2) 4_554 5 ?
C7 N4 Cu1 120.7(2) . 5 ?
C7 N4 C7 118.5(4) 4_554 . ?
P1 O4 Cu2 138.07(14) . . ?
C5 C4 C3 121.4(2) . . ?
C5 C4 C3 121.4(2) 4_454 . ?
C5 C4 C5 117.2(4) 4_454 . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C18 N5 C17 119.3(3) . . ?
C21 N5 C17 120.8(3) . . ?
C21 N5 C18 119.7(3) . . ?
C13 O6 P1 120.4(2) . . ?
C19 N6 C18 120.3(3) . . ?
N2 C6 C5 122.8(3) . . ?
N2 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C17 O7 C14 109.4(3) . . ?
H7A N7 H7B 120.0 . . ?
C19 N7 H7A 120.0 . . ?
C19 N7 H7B 120.0 . . ?
N4 C7 H7 118.8 . . ?
N4 C7 C8 122.4(3) . . ?
C8 C7 H7 118.8 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C15 O8 H8A 109.5 . . ?
C8 C9 C8 117.1(4) . 4_554 ?
C8 C9 C10 121.5(2) . . ?
C8 C9 C10 121.5(2) 4_554 . ?
C11 C10 C9 121.3(2) . . ?
C11 C10 C9 121.3(2) 4_554 . ?
C11 C10 C11 117.4(4) 4_554 . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
N3 C12 C11 122.6(3) . . ?
N3 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
O6 C13 H13A 109.3 . . ?
O6 C13 H13B 109.3 . . ?
O6 C13 C14 111.8(3) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
O7 C14 C13 110.6(3) . . ?
O7 C14 H14 110.0 . . ?
O7 C14 C15 104.3(3) . . ?
C13 C14 H14 110.0 . . ?
C13 C14 C15 111.8(3) . . ?
C15 C14 H14 110.0 . . ?
O8 C15 C14 112.7(3) . . ?
O8 C15 H15 108.3 . . ?
O8 C15 C16 115.6(4) . . ?
C14 C15 H15 108.3 . . ?
C16 C15 C14 103.5(3) . . ?
C16 C15 H15 108.3 . . ?
C15 C16 H16A 111.2 . . ?
C15 C16 H16B 111.2 . . ?
C15 C16 C17 103.1(3) . . ?
H16A C16 H16B 109.1 . . ?
C17 C16 H16A 111.2 . . ?
C17 C16 H16B 111.2 . . ?
N5 C17 C16 115.6(3) . . ?
N5 C17 H17 109.1 . . ?
O7 C17 N5 106.4(3) . . ?
O7 C17 C16 107.4(3) . . ?
O7 C17 H17 109.1 . . ?
C16 C17 H17 109.1 . . ?
N6 C18 N5 119.2(3) . . ?
O9 C18 N5 118.6(3) . . ?
O9 C18 N6 122.2(3) . . ?
N6 C19 C20 120.8(3) . . ?
N7 C19 N6 119.0(3) . . ?
N7 C19 C20 120.2(4) . . ?
C19 C20 H20 121.2 . . ?
C21 C20 C19 117.7(4) . . ?
C21 C20 H20 121.2 . . ?
N5 C21 H21 119.2 . . ?
C20 C21 N5 121.6(4) . . ?
C20 C21 H21 119.2 . . ?
H13C O13 H13C 83.7 . 3_565 ?
H13C O13 H13D 28.9 . 3_565 ?
H13C O13 H13D 104.4 . . ?
H13C O13 H13D 104.4 3_565 3_565 ?
H13D O13 H13C 28.9 . 3_565 ?
H13D O13 H13D 130.2 . 3_565 ?
H10A O10 H10B 104.5 . . ?
H11A O11 H11B 109.6 . . ?
H12A O12 H12B 104.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A O5 0.85 2.04 2.781(4) 144.9 4_454 yes
O3 H3A O2 0.85 2.05 2.797(3) 146.8 4_554 yes
O3 H3B N6 0.85 1.97 2.821(4) 172.6 5_545 yes
O8 H8A O12 0.82 2.30 2.872(5) 127.3 7 yes
O13 H13C O9 0.85 2.02 2.832(4) 158.9 3_565 yes
O13 H13D O9 0.85 2.02 2.832(4) 158.4 . yes
O10 H10A O13 0.85 2.10 2.895(5) 155.6 5_445 yes
O10 H10B O5 0.85 1.88 2.711(4) 164.0 . yes
O11 H11A O12 0.85 2.01 2.831(5) 161.3 . yes
O11 H11B O10 0.85 1.96 2.771(5) 159.0 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 O6 C13 C14 123.0(3) . . . . ?
N1 C1 C2 C3 -0.6(5) . . . . ?
C1 N1 C1 C2 0.3(3) 4_454 . . . ?
C1 C2 C3 C2 0.3(3) . . . 4_454 ?
C1 C2 C3 C4 -179.7(3) . . . . ?
Cu1 N1 C1 C2 -179.7(3) . . . . ?
Cu1 N4 C7 C8 -179.6(2) 5 . . . ?
Cu2 N2 C6 C5 -179.9(3) 5_455 . . . ?
Cu2 N3 C12 C11 -179.5(3) . . . . ?
O2 P1 O4 Cu2 26.6(3) . . . . ?
O2 P1 O6 C13 156.9(3) . . . . ?
C2 C3 C4 C5 129.0(3) . . . . ?
C2 C3 C4 C5 -51.0(3) 4_454 . . . ?
C2 C3 C4 C5 129.0(3) 4_454 . . 4_454 ?
C2 C3 C4 C5 -51.0(3) . . . 4_454 ?
C3 C4 C5 C6 -179.9(3) . . . . ?
N4 C7 C8 C9 -0.8(5) . . . . ?
O4 P1 O2 Cu1 174.85(15) . . . . ?
O4 P1 O6 C13 -85.5(3) . . . . ?
C4 C5 C6 N2 -0.3(6) . . . . ?
C5 C4 C5 C6 0.1(3) 4_454 . . . ?
O5 P1 O2 Cu1 48.2(2) . . . . ?
O5 P1 O4 Cu2 154.5(2) . . . . ?
O5 P1 O6 C13 35.9(3) . . . . ?
O6 P1 O2 Cu1 -69.08(18) . . . . ?
O6 P1 O4 Cu2 -86.0(2) . . . . ?
O6 C13 C14 O7 74.0(4) . . . . ?
O6 C13 C14 C15 -170.3(3) . . . . ?
N6 C19 C20 C21 -8.1(6) . . . . ?
C6 N2 C6 C5 0.1(3) 4_454 . . . ?
O7 C14 C15 O8 -160.6(3) . . . . ?
O7 C14 C15 C16 -35.0(4) . . . . ?
N7 C19 C20 C21 171.6(4) . . . . ?
C7 N4 C7 C8 0.4(2) 4_554 . . . ?
C7 C8 C9 C8 0.4(2) . . . 4_554 ?
C7 C8 C9 C10 -179.6(2) . . . . ?
C8 C9 C10 C11 -34.0(2) 4_554 . . 4_554 ?
C8 C9 C10 C11 -34.0(2) . . . . ?
C8 C9 C10 C11 146.0(2) . . . 4_554 ?
C8 C9 C10 C11 146.0(2) 4_554 . . . ?
O8 C15 C16 C17 155.3(3) . . . . ?
C9 C10 C11 C12 -179.5(2) . . . . ?
C10 C11 C12 N3 -1.0(5) . . . . ?
C11 C10 C11 C12 0.5(2) 4_554 . . . ?
C12 N3 C12 C11 0.5(3) 4_554 . . . ?
C13 C14 C15 O8 79.9(4) . . . . ?
C13 C14 C15 C16 -154.6(3) . . . . ?
C14 O7 C17 N5 -129.0(3) . . . . ?
C14 O7 C17 C16 -4.6(4) . . . . ?
C14 C15 C16 C17 31.6(4) . . . . ?
C15 C16 C17 N5 101.2(4) . . . . ?
C15 C16 C17 O7 -17.3(4) . . . . ?
C17 N5 C18 N6 168.0(3) . . . . ?
C17 N5 C18 O9 -11.4(5) . . . . ?
C17 N5 C21 C20 -172.2(4) . . . . ?
C17 O7 C14 C13 145.1(3) . . . . ?
C17 O7 C14 C15 24.8(4) . . . . ?
C18 N5 C17 O7 -134.3(3) . . . . ?
C18 N5 C17 C16 106.6(4) . . . . ?
C18 N5 C21 C20 3.0(6) . . . . ?
C18 N6 C19 N7 -175.9(3) . . . . ?
C18 N6 C19 C20 3.8(5) . . . . ?
C19 N6 C18 N5 3.8(5) . . . . ?
C19 N6 C18 O9 -176.9(4) . . . . ?
C19 C20 C21 N5 4.5(6) . . . . ?
C21 N5 C17 O7 40.9(5) . . . . ?
C21 N5 C17 C16 -78.2(5) . . . . ?
C21 N5 C18 N6 -7.4(5) . . . . ?
C21 N5 C18 O9 173.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.988(15)
2 0.012(15)

####################################################################### 
# 
# 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_a_CCDC2
_audit_block_doi                 10.5517/ccdc.csd.cc2kdfkz
_database_code_depnum_ccdc_archive 'CCDC 2365441'
loop_
_audit_author_name
_audit_author_address
'Yaqoot Khan'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2025-05-16 downloaded from the CCDC.
;
_audit_creation_date             2024-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H37 Cu2 N10 O24 P4, 3(H2 O)'
_chemical_formula_sum            'C28 H43 Cu2 N10 O27 P4'
_chemical_formula_weight         1202.68
_chemical_absolute_configuration ad
_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'
Cu Cu 0.3201 1.2651 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.8834(5)
_cell_length_b                   15.5226(8)
_cell_length_c                   12.9286(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.7890(10)
_cell_angle_gamma                90
_cell_volume                     2334.52(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.762
_shelx_estimated_absorpt_T_min   0.689
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6541
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0906 before and 0.0676 after correction.
The Ratio of minimum to maximum transmission is 0.8772.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1230
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38641
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.416
_diffrn_reflns_theta_min         2.188
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.929
_reflns_number_gt                9082
_reflns_number_total             11266
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.316
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.015(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         11266
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.072
_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)+(0.0568P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1064
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.985(12)
 0.015(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3. Restrained distances
 H1B-H25B
 1.85 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed X: P1(0.42868) Cu1(0.24891) P2(0.517) Cu2(-0.23986) C2(-0.29612)
 P4(0.07272)
 Fixed Y: Cu2(0.39849)
 Fixed Z: Cu2(0.51703) C2(0.19209) P3(0.466729) P4(0.28337)
6.a Free rotating group:
 O26(H26A,H26B), O27(H27A,H27B), O25(H25A,H25B)
6.b Rotating group:
 O1(H1A,H1B), O24(H24A,H24B)
6.c Ternary CH refined with riding coordinates:
 C12(H12A), C13(H13A), C14(H14), C15(H15), C21(H21), C22(H22), C23(H23),
 C24(H24)
6.d Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C20(H20A,H20B)
6.e Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7A), N7(H7), C8(H8), C9(H9), C10(H10),
 C18(H18), C19(H19), C27(H27), C28(H28)
6.f X=CH2 refined with riding coordinates:
 N3(H3A,H3B), N6(H6A,H6B)
6.g Idealised tetrahedral OH refined as rotating group:
 O12(H12), O13(H13), O21(H21A), O22(H22A)
;
_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
P1 P 0.428680 0.44886(10) 0.71325(8) 0.0252(3) Uani 1 1 d . . . . .
Cu1 Cu 0.248910 0.45575(7) 0.49867(4) 0.02796(15) Uani 1 1 d . . . . .
C1 C -0.2966(5) 0.4641(4) 0.2994(4) 0.0356(12) Uani 1 1 d . . . . .
H1 H -0.317488 0.513683 0.331205 0.043 Uiso 1 1 calc R U . . .
O1 O 0.1939(4) 0.3133(3) 0.5258(3) 0.0522(11) Uani 1 1 d . . . . .
H1A H 0.140597 0.304021 0.578285 0.078 Uiso 1 1 d R U . . .
H1B H 0.258237 0.273039 0.562270 0.078 Uiso 1 1 d DR U . . .
N1 N -0.2677(3) 0.3936(3) 0.3580(3) 0.0299(9) Uani 1 1 d . . . . .
N01H N -0.2554(3) 0.4484(4) -0.0111(3) 0.0409(11) Uani 1 1 d . . . . .
P2 P 0.517000 0.45354(15) 0.51798(10) 0.0484(4) Uani 1 1 d . . . . .
Cu2 Cu -0.239860 0.398490 0.517030 0.03143(17) Uani 1 1 d . . . . .
C2 C -0.296120 0.4653(4) 0.192090 0.0406(13) Uani 1 1 d . . . . .
H2 H -0.315206 0.515132 0.152548 0.049 Uiso 1 1 calc R U . . .
N2 N -0.2229(3) 0.4122(3) -0.3256(3) 0.0280(9) Uani 1 1 d . . . . .
O2 O 0.1906(2) 0.4506(3) 0.3478(2) 0.0310(7) Uani 1 1 d . . . . .
P3 P -0.01826(9) 0.49279(10) 0.466729 0.0267(3) Uani 1 1 d . . . . .
O3 O 0.1051(2) 0.4984(2) 0.5273(2) 0.0290(7) Uani 1 1 d . . . . .
N3 N 0.1172(5) 0.3509(3) -0.2738(4) 0.0459(12) Uani 1 1 d . . . . .
H3A H 0.123408 0.357414 -0.338496 0.055 Uiso 1 1 calc R U . . .
H3B H 0.117058 0.299981 -0.247566 0.055 Uiso 1 1 calc R U . . .
C3 C -0.2674(4) 0.3925(4) 0.1462(3) 0.0340(11) Uani 1 1 d . . . . .
P4 P 0.072720 0.43397(9) 0.283370 0.0220(3) Uani 1 1 d . . . . .
N4 N 0.1085(3) 0.4970(3) -0.2580(3) 0.0266(8) Uani 1 1 d . . . . .
C4 C -0.2412(5) 0.3201(4) 0.2057(4) 0.0445(14) Uani 1 1 d . . . . .
H4 H -0.223306 0.268960 0.175229 0.053 Uiso 1 1 calc R U . . .
O4 O 0.3975(3) 0.4298(4) 0.4651(3) 0.0681(15) Uani 1 1 d . U . . .
O5 O 0.3121(3) 0.4682(3) 0.6485(2) 0.0308(8) Uani 1 1 d . . . . .
C5 C -0.2417(5) 0.3242(4) 0.3115(4) 0.0425(14) Uani 1 1 d . . . . .
H5 H -0.222570 0.274883 0.352067 0.051 Uiso 1 1 calc R U . . .
N5 N 0.0969(3) 0.5636(3) -0.0990(3) 0.0236(8) Uani 1 1 d . . . . .
N6 N 0.3656(5) 0.3465(4) 1.2470(4) 0.0529(14) Uani 1 1 d . . . . .
H6A H 0.361272 0.349606 1.312517 0.063 Uiso 1 1 calc R U . . .
H6B H 0.361706 0.297195 1.216087 0.063 Uiso 1 1 calc R U . . .
O6 O 0.5585(6) 0.5382(5) 0.4829(5) 0.111(2) Uani 1 1 d . . . . .
C6 C -0.2435(4) 0.4309(4) -0.1191(4) 0.0363(13) Uani 1 1 d . . . . .
O7 O 0.5965(3) 0.3795(3) 0.5094(3) 0.0482(11) Uani 1 1 d . . . . .
C7 C -0.2235(5) 0.5013(4) -0.1758(4) 0.0420(13) Uani 1 1 d . . . . .
H7A H -0.218174 0.556069 -0.146017 0.050 Uiso 1 1 calc R U . . .
N7 N 0.3840(4) 0.4923(3) 1.2430(3) 0.0389(10) Uani 1 1 d . . . . .
H7 H 0.383360 0.492157 1.309398 0.047 Uiso 1 1 calc R U . . .
N8 N 0.4016(3) 0.5676(3) 1.0916(3) 0.0269(9) Uani 1 1 d . . . . .
O8 O 0.5200(3) 0.4660(3) 0.6418(2) 0.0446(11) Uani 1 1 d . . . . .
C8 C -0.2115(5) 0.4888(4) -0.2789(4) 0.0343(11) Uani 1 1 d . . . . .
H8 H -0.194626 0.536129 -0.317264 0.041 Uiso 1 1 calc R U . . .
O9 O 0.4486(4) 0.3641(3) 0.7659(3) 0.0567(12) Uani 1 1 d . . . . .
C9 C -0.2448(5) 0.3439(4) -0.2692(4) 0.0426(13) Uani 1 1 d . . . . .
H9 H -0.253784 0.290071 -0.301451 0.051 Uiso 1 1 calc R U . . .
O10 O 0.4606(3) 0.5188(2) 0.8031(2) 0.0300(8) Uani 1 1 d . . . . .
C10 C -0.2544(5) 0.3508(4) -0.1648(4) 0.0469(15) Uani 1 1 d . . . . .
H10 H -0.267945 0.302528 -0.126548 0.056 Uiso 1 1 calc R U . . .
O11 O 0.3681(3) 0.6399(2) 0.9284(2) 0.0311(8) Uani 1 1 d . . . . .
C11 C 0.0731(4) 0.5966(3) 0.2281(3) 0.0254(10) Uani 1 1 d . . . . .
H11A H 0.152478 0.599314 0.265656 0.030 Uiso 1 1 calc R U . . .
H11B H 0.024795 0.617313 0.274934 0.030 Uiso 1 1 calc R U . . .
C12 C 0.0570(4) 0.6525(3) 0.1317(3) 0.0247(10) Uani 1 1 d . . . . .
H12A H 0.069962 0.712741 0.153424 0.030 Uiso 1 1 calc R U . . .
O12 O 0.6544(3) 0.7031(3) 0.9224(3) 0.0370(9) Uani 1 1 d . . . . .
H12 H 0.706810 0.712582 0.973084 0.055 Uiso 1 1 calc R U . . .
O13 O 0.5227(4) 0.7800(3) 1.0480(3) 0.0491(11) Uani 1 1 d . . . . .
H13 H 0.510278 0.799108 1.103786 0.074 Uiso 1 1 calc R U . . .
C13 C -0.0577(4) 0.6452(3) 0.0523(3) 0.0243(9) Uani 1 1 d . . . . .
H13A H -0.079490 0.584545 0.041037 0.029 Uiso 1 1 calc R U . . .
O14 O 0.3907(4) 0.6391(3) 1.2433(3) 0.0505(11) Uani 1 1 d . . . . .
C14 C -0.0248(4) 0.6822(3) -0.0469(3) 0.0281(10) Uani 1 1 d . . . . .
H14 H -0.077658 0.664409 -0.111798 0.034 Uiso 1 1 calc R U . . .
N014 N -0.2588(4) 0.3815(4) 0.0374(3) 0.0439(12) Uani 1 1 d . . . . .
C15 C 0.0962(4) 0.6450(3) -0.0384(3) 0.0244(9) Uani 1 1 d . . . . .
H15 H 0.145064 0.687723 -0.063647 0.029 Uiso 1 1 calc R U . . .
O15 O -0.0743(4) 0.5770(3) 0.4369(3) 0.0625(13) Uani 1 1 d . . . . .
O16 O -0.0852(3) 0.4354(4) 0.5256(3) 0.0560(13) Uani 1 1 d . . . . .
C16 C 0.1035(4) 0.5723(3) -0.2034(3) 0.0248(10) Uani 1 1 d . . . . .
O17 O -0.0172(3) 0.4443(3) 0.3564(2) 0.0332(8) Uani 1 1 d . . . . .
C17 C 0.1082(4) 0.4173(3) -0.2163(4) 0.0271(10) Uani 1 1 d . . . . .
C18 C 0.0986(4) 0.4114(3) -0.1085(4) 0.0349(11) Uani 1 1 d . . . . .
H18 H 0.096088 0.357898 -0.076616 0.042 Uiso 1 1 calc R U . . .
O18 O 0.0504(4) 0.3517(3) 0.2267(3) 0.0432(10) Uani 1 1 d . . . . .
O19 O 0.0431(3) 0.5085(2) 0.1979(2) 0.0288(7) Uani 1 1 d . . . . .
C19 C 0.0932(4) 0.4836(3) -0.0542(4) 0.0298(11) Uani 1 1 d . . . . .
H19 H 0.086650 0.479823 0.016176 0.036 Uiso 1 1 calc R U . . .
O20 O 0.1403(3) 0.6277(2) 0.0690(2) 0.0269(7) Uani 1 1 d . . . . .
C20 C 0.4472(5) 0.6086(3) 0.7750(4) 0.0336(12) Uani 1 1 d . . . . .
H20A H 0.372451 0.617757 0.729507 0.040 Uiso 1 1 calc R U . . .
H20B H 0.505587 0.625322 0.736343 0.040 Uiso 1 1 calc R U . . .
O21 O -0.1476(3) 0.6918(3) 0.0817(3) 0.0355(8) Uani 1 1 d . . . . .
H21A H -0.167786 0.667455 0.131171 0.053 Uiso 1 1 calc R U . . .
C21 C 0.4578(4) 0.6629(3) 0.8724(3) 0.0267(10) Uani 1 1 d . . . . .
H21 H 0.447514 0.723384 0.850943 0.032 Uiso 1 1 calc R U . . .
C22 C 0.5681(4) 0.6550(3) 0.9557(4) 0.0265(10) Uani 1 1 d . . . . .
H22 H 0.591196 0.594470 0.965382 0.032 Uiso 1 1 calc R U . . .
O22 O -0.0170(4) 0.7727(2) -0.0359(3) 0.0417(9) Uani 1 1 d . . . . .
H22A H -0.011023 0.794356 -0.092422 0.062 Uiso 1 1 calc R U . . .
O23 O 0.1035(3) 0.6423(2) -0.2455(3) 0.0370(8) Uani 1 1 d . . . . .
C23 C 0.5298(4) 0.6887(4) 1.0539(3) 0.0320(11) Uani 1 1 d . . . . .
H23 H 0.579061 0.668450 1.119657 0.038 Uiso 1 1 calc R U . . .
C24 C 0.4068(4) 0.6529(3) 1.0378(4) 0.0272(10) Uani 1 1 d . . . . .
H24 H 0.356986 0.694509 1.063553 0.033 Uiso 1 1 calc R U . . .
O24 O -0.1790(5) 0.2541(3) 0.5474(4) 0.0714(14) Uani 1 1 d . . . . .
H24A H -0.108512 0.243147 0.528921 0.107 Uiso 1 1 d R U . . .
H24B H -0.225592 0.214457 0.503985 0.107 Uiso 1 1 d R U . . .
C25 C 0.3911(4) 0.5721(4) 1.1956(4) 0.0330(11) Uani 1 1 d . . . . .
O26 O -0.0025(5) 0.7156(4) 0.5533(5) 0.0796(16) Uani 1 1 d G . . . .
H26A H -0.055902 0.717507 0.587947 0.119 Uiso 1 1 d G U . . .
H26B H 0.002422 0.662625 0.538014 0.119 Uiso 1 1 d G U . . .
C26 C 0.3780(4) 0.4164(4) 1.1946(4) 0.0337(11) Uani 1 1 d . . . . .
C27 C 0.3881(4) 0.4160(3) 1.0867(4) 0.0335(11) Uani 1 1 d . . . . .
H27 H 0.387264 0.364450 1.049895 0.040 Uiso 1 1 calc R U . . .
C28 C 0.3987(4) 0.4911(4) 1.0397(4) 0.0317(10) Uani 1 1 d . . . . .
H28 H 0.404392 0.491257 0.968985 0.038 Uiso 1 1 calc R U . . .
O27 O -0.1929(4) 0.6633(3) 0.2697(3) 0.0531(11) Uani 1 1 d G . . . .
H27A H -0.142065 0.635078 0.311955 0.080 Uiso 1 1 d G U . . .
H27B H -0.194799 0.712046 0.299311 0.080 Uiso 1 1 d G U . . .
O25 O 0.3794(4) 0.2176(4) 0.6591(5) 0.0839(17) Uani 1 1 d G . . . .
H25A H 0.435268 0.192311 0.699160 0.126 Uiso 1 1 d G U . . .
H25B H 0.407243 0.236131 0.607890 0.126 Uiso 1 1 d DG 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
P1 O5 1.495(3) . ?
P1 O8 1.584(3) . ?
P1 O9 1.478(4) . ?
P1 O10 1.578(3) . ?
Cu1 O1 2.352(4) . ?
Cu1 O2 1.934(3) . ?
Cu1 O3 1.937(3) . ?
Cu1 O4 1.944(4) . ?
Cu1 O5 1.939(3) . ?
C1 H1 0.9300 . ?
C1 N1 1.336(7) . ?
C1 C2 1.388(5) . ?
O1 H1A 1.0292 . ?
O1 H1B 1.0248 . ?
N1 Cu2 2.016(3) . ?
N1 C5 1.301(7) . ?
N01H C6 1.456(6) . ?
N01H N014 1.219(8) . ?
P2 O4 1.491(4) . ?
P2 O6 1.506(7) . ?
P2 O7 1.507(4) . ?
P2 O8 1.606(3) . ?
Cu2 N2 2.015(3) 1_556 ?
Cu2 O7 1.949(3) 1_455 ?
Cu2 O16 1.906(3) . ?
Cu2 O24 2.364(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.352(7) . ?
N2 C8 1.328(7) . ?
N2 C9 1.341(7) . ?
O2 P4 1.498(3) . ?
P3 O3 1.517(3) . ?
P3 O15 1.482(4) . ?
P3 O16 1.502(4) . ?
P3 O17 1.615(3) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C17 1.289(6) . ?
C3 C4 1.361(8) . ?
C3 N014 1.440(6) . ?
P4 O17 1.572(3) . ?
P4 O18 1.470(4) . ?
P4 O19 1.590(3) . ?
N4 C16 1.373(6) . ?
N4 C17 1.350(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(7) . ?
C5 H5 0.9300 . ?
N5 C15 1.488(6) . ?
N5 C16 1.376(6) . ?
N5 C19 1.374(6) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N6 C26 1.304(7) . ?
C6 C7 1.363(8) . ?
C6 C10 1.371(8) . ?
C7 H7A 0.9300 . ?
C7 C8 1.384(7) . ?
N7 H7 0.8600 . ?
N7 C25 1.392(7) . ?
N7 C26 1.329(7) . ?
N8 C24 1.503(6) . ?
N8 C25 1.377(6) . ?
N8 C28 1.361(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.382(7) . ?
O10 C20 1.441(6) . ?
C10 H10 0.9300 . ?
O11 C21 1.450(5) . ?
O11 C24 1.409(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.498(6) . ?
C11 O19 1.446(6) . ?
C12 H12A 0.9800 . ?
C12 C13 1.534(6) . ?
C12 O20 1.452(5) . ?
O12 H12 0.8200 . ?
O12 C22 1.405(6) . ?
O13 H13 0.8200 . ?
O13 C23 1.421(7) . ?
C13 H13A 0.9800 . ?
C13 C14 1.527(6) . ?
C13 O21 1.405(6) . ?
O14 C25 1.209(7) . ?
C14 H14 0.9800 . ?
C14 C15 1.532(6) . ?
C14 O22 1.413(6) . ?
C15 H15 0.9800 . ?
C15 O20 1.406(5) . ?
C16 O23 1.215(6) . ?
C17 C18 1.424(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.332(7) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.500(7) . ?
O21 H21A 0.8200 . ?
C21 H21 0.9800 . ?
C21 C22 1.522(6) . ?
C22 H22 0.9800 . ?
C22 C23 1.526(6) . ?
O22 H22A 0.8200 . ?
C23 H23 0.9800 . ?
C23 C24 1.537(7) . ?
C24 H24 0.9800 . ?
O24 H24A 0.9318 . ?
O24 H24B 0.9344 . ?
O26 H26A 0.8490 . ?
O26 H26B 0.8498 . ?
C26 C27 1.425(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.333(7) . ?
C28 H28 0.9300 . ?
O27 H27A 0.8493 . ?
O27 H27B 0.8497 . ?
O25 H25A 0.8500 . ?
O25 H25B 0.8484 . ?

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
O5 P1 O8 107.88(18) . . ?
O5 P1 O10 109.25(19) . . ?
O9 P1 O5 118.6(2) . . ?
O9 P1 O8 110.7(3) . . ?
O9 P1 O10 106.4(2) . . ?
O10 P1 O8 102.9(2) . . ?
O2 Cu1 O1 93.32(16) . . ?
O2 Cu1 O3 93.37(13) . . ?
O2 Cu1 O4 85.47(14) . . ?
O2 Cu1 O5 176.21(19) . . ?
O3 Cu1 O1 90.57(16) . . ?
O3 Cu1 O4 171.9(2) . . ?
O3 Cu1 O5 87.22(13) . . ?
O4 Cu1 O1 97.5(2) . . ?
O5 Cu1 O1 90.42(15) . . ?
O5 Cu1 O4 93.43(14) . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.6(5) . . ?
C2 C1 H1 119.2 . . ?
Cu1 O1 H1A 117.2 . . ?
Cu1 O1 H1B 116.0 . . ?
H1A O1 H1B 96.5 . . ?
C1 N1 Cu2 121.1(3) . . ?
C5 N1 C1 118.2(4) . . ?
C5 N1 Cu2 119.9(4) . . ?
N014 N01H C6 110.8(5) . . ?
O4 P2 O6 114.7(4) . . ?
O4 P2 O7 109.3(3) . . ?
O4 P2 O8 108.17(19) . . ?
O6 P2 O7 113.3(3) . . ?
O6 P2 O8 104.7(3) . . ?
O7 P2 O8 106.2(2) . . ?
N1 Cu2 O24 96.57(17) . . ?
N2 Cu2 N1 174.71(18) 1_556 . ?
N2 Cu2 O24 88.17(17) 1_556 . ?
O7 Cu2 N1 89.34(14) 1_455 . ?
O7 Cu2 N2 87.70(14) 1_455 1_556 ?
O7 Cu2 O24 97.7(2) 1_455 . ?
O16 Cu2 N1 91.51(15) . . ?
O16 Cu2 N2 90.76(14) . 1_556 ?
O16 Cu2 O7 171.2(2) . 1_455 ?
O16 Cu2 O24 90.9(2) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 H2 120.6 . . ?
C8 N2 Cu2 122.2(3) . 1_554 ?
C8 N2 C9 118.3(4) . . ?
C9 N2 Cu2 118.4(4) . 1_554 ?
P4 O2 Cu1 132.03(19) . . ?
O3 P3 O17 107.56(17) . . ?
O15 P3 O3 114.8(3) . . ?
O15 P3 O16 113.5(3) . . ?
O15 P3 O17 105.4(2) . . ?
O16 P3 O3 109.2(2) . . ?
O16 P3 O17 105.8(2) . . ?
P3 O3 Cu1 132.74(19) . . ?
H3A N3 H3B 120.0 . . ?
C17 N3 H3A 120.0 . . ?
C17 N3 H3B 120.0 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 N014 127.0(5) . . ?
C4 C3 N014 113.6(5) . . ?
O2 P4 O17 108.77(16) . . ?
O2 P4 O19 108.1(2) . . ?
O17 P4 O19 105.19(19) . . ?
O18 P4 O2 118.6(2) . . ?
O18 P4 O17 108.2(2) . . ?
O18 P4 O19 107.14(19) . . ?
C17 N4 C16 124.8(4) . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.6(5) . . ?
C5 C4 H4 120.7 . . ?
P2 O4 Cu1 132.1(3) . . ?
P1 O5 Cu1 131.6(2) . . ?
N1 C5 C4 123.4(5) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C16 N5 C15 116.1(4) . . ?
C19 N5 C15 122.8(4) . . ?
C19 N5 C16 121.1(4) . . ?
H6A N6 H6B 120.0 . . ?
C26 N6 H6A 120.0 . . ?
C26 N6 H6B 120.0 . . ?
C7 C6 N01H 115.3(5) . . ?
C7 C6 C10 120.4(5) . . ?
C10 C6 N01H 124.2(5) . . ?
P2 O7 Cu2 121.0(3) . 1_655 ?
C6 C7 H7A 121.0 . . ?
C6 C7 C8 118.0(5) . . ?
C8 C7 H7A 121.0 . . ?
C25 N7 H7 117.1 . . ?
C26 N7 H7 117.1 . . ?
C26 N7 C25 125.7(4) . . ?
C25 N8 C24 115.3(4) . . ?
C28 N8 C24 122.6(4) . . ?
C28 N8 C25 121.9(4) . . ?
P1 O8 P2 133.0(2) . . ?
N2 C8 C7 122.8(5) . . ?
N2 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
N2 C9 H9 118.9 . . ?
N2 C9 C10 122.2(5) . . ?
C10 C9 H9 118.9 . . ?
C20 O10 P1 118.8(3) . . ?
C6 C10 C9 118.2(5) . . ?
C6 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
C24 O11 C21 110.1(3) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
O19 C11 H11A 109.7 . . ?
O19 C11 H11B 109.7 . . ?
O19 C11 C12 109.9(3) . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 C13 117.3(4) . . ?
C13 C12 H12A 109.1 . . ?
O20 C12 C11 109.0(4) . . ?
O20 C12 H12A 109.1 . . ?
O20 C12 C13 102.8(3) . . ?
C22 O12 H12 109.5 . . ?
C23 O13 H13 109.5 . . ?
C12 C13 H13A 110.0 . . ?
C14 C13 C12 100.9(4) . . ?
C14 C13 H13A 110.0 . . ?
O21 C13 C12 113.8(4) . . ?
O21 C13 H13A 110.0 . . ?
O21 C13 C14 111.9(4) . . ?
C13 C14 H14 112.5 . . ?
C13 C14 C15 101.3(4) . . ?
C15 C14 H14 112.5 . . ?
O22 C14 C13 108.2(4) . . ?
O22 C14 H14 112.5 . . ?
O22 C14 C15 109.1(4) . . ?
N01H N014 C3 114.8(5) . . ?
N5 C15 C14 112.9(4) . . ?
N5 C15 H15 109.4 . . ?
C14 C15 H15 109.4 . . ?
O20 C15 N5 108.5(4) . . ?
O20 C15 C14 107.3(3) . . ?
O20 C15 H15 109.4 . . ?
P3 O16 Cu2 138.8(2) . . ?
N4 C16 N5 116.0(4) . . ?
O23 C16 N4 121.8(4) . . ?
O23 C16 N5 122.2(4) . . ?
P4 O17 P3 135.0(2) . . ?
N3 C17 N4 119.7(4) . . ?
N3 C17 C18 123.0(5) . . ?
N4 C17 C18 117.3(4) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 118.9(5) . . ?
C19 C18 H18 120.5 . . ?
C11 O19 P4 119.5(3) . . ?
N5 C19 H19 119.0 . . ?
C18 C19 N5 121.9(4) . . ?
C18 C19 H19 119.0 . . ?
C15 O20 C12 110.0(3) . . ?
O10 C20 H20A 109.6 . . ?
O10 C20 H20B 109.6 . . ?
O10 C20 C21 110.2(4) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C13 O21 H21A 109.5 . . ?
O11 C21 C20 109.7(4) . . ?
O11 C21 H21 108.5 . . ?
O11 C21 C22 104.0(3) . . ?
C20 C21 H21 108.5 . . ?
C20 C21 C22 117.5(4) . . ?
C22 C21 H21 108.5 . . ?
O12 C22 C21 108.5(4) . . ?
O12 C22 H22 110.2 . . ?
O12 C22 C23 115.7(4) . . ?
C21 C22 H22 110.2 . . ?
C21 C22 C23 101.6(4) . . ?
C23 C22 H22 110.2 . . ?
C14 O22 H22A 109.5 . . ?
O13 C23 C22 108.8(4) . . ?
O13 C23 H23 112.6 . . ?
O13 C23 C24 108.0(4) . . ?
C22 C23 H23 112.6 . . ?
C22 C23 C24 101.5(4) . . ?
C24 C23 H23 112.6 . . ?
N8 C24 C23 112.6(4) . . ?
N8 C24 H24 109.8 . . ?
O11 C24 N8 107.6(4) . . ?
O11 C24 C23 107.1(4) . . ?
O11 C24 H24 109.8 . . ?
C23 C24 H24 109.8 . . ?
Cu2 O24 H24A 113.0 . . ?
Cu2 O24 H24B 113.6 . . ?
H24A O24 H24B 100.4 . . ?
N8 C25 N7 114.2(4) . . ?
O14 C25 N7 122.2(5) . . ?
O14 C25 N8 123.5(5) . . ?
H26A O26 H26B 104.6 . . ?
N6 C26 N7 119.7(5) . . ?
N6 C26 C27 123.1(5) . . ?
N7 C26 C27 117.3(5) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 C26 118.5(5) . . ?
C28 C27 H27 120.7 . . ?
N8 C28 H28 118.9 . . ?
C27 C28 N8 122.2(4) . . ?
C27 C28 H28 118.9 . . ?
H27A O27 H27B 104.5 . . ?
H25A O25 H25B 104.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O12 H12 O21 0.82 2.02 2.798(5) 158.5 1_656 yes
O13 H13 O9 0.82 1.94 2.697(5) 153.3 2_657 yes
O21 H21A O27 0.82 1.88 2.633(5) 152.8 . yes
O22 H22A O18 0.82 1.92 2.709(5) 160.8 2 yes
O24 H24A O26 0.93 1.90 2.802(8) 160.9 2_546 yes
O26 H26B O15 0.85 1.95 2.663(8) 140.2 . yes
O27 H27A O15 0.85 1.88 2.686(6) 157.4 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 O10 C20 C21 168.1(3) . . . . ?
Cu1 O2 P4 O17 15.5(4) . . . . ?
Cu1 O2 P4 O18 -108.7(3) . . . . ?
Cu1 O2 P4 O19 129.2(3) . . . . ?
C1 N1 C5 C4 0.8(9) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C1 C2 C3 N014 -178.1(4) . . . . ?
N1 C1 C2 C3 1.1(6) . . . . ?
N01H C6 C7 C8 -180.0(5) . . . . ?
N01H C6 C10 C9 177.9(5) . . . . ?
Cu2 N1 C5 C4 -169.6(5) . . . . ?
Cu2 N2 C8 C7 166.3(4) 1_554 . . . ?
Cu2 N2 C9 C10 -168.8(5) 1_554 . . . ?
C2 C1 N1 Cu2 168.4(3) . . . . ?
C2 C1 N1 C5 -1.8(7) . . . . ?
C2 C3 C4 C5 -1.8(8) . . . . ?
C2 C3 N014 N01H 15.2(7) . . . . ?
N2 C9 C10 C6 1.4(9) . . . . ?
O2 P4 O17 P3 21.5(4) . . . . ?
O2 P4 O19 C11 -41.8(4) . . . . ?
O3 P3 O16 Cu2 174.4(4) . . . . ?
O3 P3 O17 P4 -27.0(4) . . . . ?
N3 C17 C18 C19 178.0(5) . . . . ?
C3 C4 C5 N1 1.0(10) . . . . ?
N4 C17 C18 C19 -1.6(7) . . . . ?
C4 C3 N014 N01H -163.8(5) . . . . ?
O4 P2 O7 Cu2 155.7(2) . . . 1_655 ?
O4 P2 O8 P1 7.3(5) . . . . ?
O5 P1 O8 P2 -34.6(5) . . . . ?
O5 P1 O10 C20 -49.6(4) . . . . ?
N5 C15 O20 C12 -123.2(4) . . . . ?
N6 C26 C27 C28 179.0(5) . . . . ?
O6 P2 O4 Cu1 -87.9(5) . . . . ?
O6 P2 O7 Cu2 26.5(4) . . . 1_655 ?
O6 P2 O8 P1 130.0(4) . . . . ?
C6 N01H N014 C3 178.4(4) . . . . ?
C6 C7 C8 N2 2.7(8) . . . . ?
O7 P2 O4 Cu1 143.7(4) . . . . ?
O7 P2 O8 P1 -110.0(4) . . . . ?
C7 C6 C10 C9 -0.1(9) . . . . ?
N7 C26 C27 C28 -2.3(7) . . . . ?
O8 P1 O5 Cu1 32.8(4) . . . . ?
O8 P1 O10 C20 64.8(4) . . . . ?
O8 P2 O4 Cu1 28.5(6) . . . . ?
O8 P2 O7 Cu2 -87.9(3) . . . 1_655 ?
C8 N2 C9 C10 -0.7(8) . . . . ?
O9 P1 O5 Cu1 -94.0(4) . . . . ?
O9 P1 O8 P2 96.7(4) . . . . ?
O9 P1 O10 C20 -178.8(4) . . . . ?
C9 N2 C8 C7 -1.4(8) . . . . ?
O10 P1 O5 Cu1 144.0(3) . . . . ?
O10 P1 O8 P2 -150.0(4) . . . . ?
O10 C20 C21 O11 -61.1(5) . . . . ?
O10 C20 C21 C22 57.2(6) . . . . ?
C10 C6 C7 C8 -1.8(8) . . . . ?
O11 C21 C22 O12 -159.9(4) . . . . ?
O11 C21 C22 C23 -37.5(5) . . . . ?
C11 C12 C13 C14 -159.8(4) . . . . ?
C11 C12 C13 O21 80.3(5) . . . . ?
C11 C12 O20 C15 151.3(4) . . . . ?
C12 C11 O19 P4 169.6(3) . . . . ?
C12 C13 C14 C15 38.8(4) . . . . ?
C12 C13 C14 O22 -75.8(4) . . . . ?
O12 C22 C23 O13 40.7(6) . . . . ?
O12 C22 C23 C24 154.5(4) . . . . ?
O13 C23 C24 N8 -152.3(4) . . . . ?
O13 C23 C24 O11 89.7(4) . . . . ?
C13 C12 O20 C15 26.1(5) . . . . ?
C13 C14 C15 N5 94.8(4) . . . . ?
C13 C14 C15 O20 -24.6(5) . . . . ?
C14 C15 O20 C12 -1.0(5) . . . . ?
N014 N01H C6 C7 -171.7(5) . . . . ?
N014 N01H C6 C10 10.3(7) . . . . ?
N014 C3 C4 C5 177.3(5) . . . . ?
C15 N5 C16 N4 177.6(4) . . . . ?
C15 N5 C16 O23 -3.2(7) . . . . ?
C15 N5 C19 C18 -177.2(5) . . . . ?
O15 P3 O3 Cu1 -120.1(3) . . . . ?
O15 P3 O16 Cu2 44.9(5) . . . . ?
O15 P3 O17 P4 95.9(4) . . . . ?
O16 P3 O3 Cu1 111.2(3) . . . . ?
O16 P3 O17 P4 -143.6(4) . . . . ?
C16 N4 C17 N3 -177.6(5) . . . . ?
C16 N4 C17 C18 1.9(7) . . . . ?
C16 N5 C15 C14 87.4(5) . . . . ?
C16 N5 C15 O20 -153.9(4) . . . . ?
C16 N5 C19 C18 1.7(7) . . . . ?
O17 P3 O3 Cu1 -3.1(4) . . . . ?
O17 P3 O16 Cu2 -70.2(5) . . . . ?
O17 P4 O19 C11 74.3(4) . . . . ?
C17 N4 C16 N5 -0.5(7) . . . . ?
C17 N4 C16 O23 -179.7(5) . . . . ?
C17 C18 C19 N5 -0.2(8) . . . . ?
O18 P4 O17 P3 151.7(3) . . . . ?
O18 P4 O19 C11 -170.7(4) . . . . ?
O19 P4 O17 P3 -94.1(4) . . . . ?
O19 C11 C12 C13 49.5(5) . . . . ?
O19 C11 C12 O20 -66.6(5) . . . . ?
C19 N5 C15 C14 -93.7(5) . . . . ?
C19 N5 C15 O20 25.1(6) . . . . ?
C19 N5 C16 N4 -1.4(6) . . . . ?
C19 N5 C16 O23 177.8(5) . . . . ?
O20 C12 C13 C14 -40.2(4) . . . . ?
O20 C12 C13 O21 -160.2(4) . . . . ?
C20 C21 C22 O12 78.8(5) . . . . ?
C20 C21 C22 C23 -158.9(4) . . . . ?
O21 C13 C14 C15 160.1(4) . . . . ?
O21 C13 C14 O22 45.5(5) . . . . ?
C21 O11 C24 N8 -120.1(4) . . . . ?
C21 O11 C24 C23 1.2(5) . . . . ?
C21 C22 C23 O13 -76.6(5) . . . . ?
C21 C22 C23 C24 37.2(5) . . . . ?
C22 C23 C24 N8 93.4(4) . . . . ?
C22 C23 C24 O11 -24.6(5) . . . . ?
O22 C14 C15 N5 -151.2(3) . . . . ?
O22 C14 C15 O20 89.4(4) . . . . ?
C24 N8 C25 N7 178.7(4) . . . . ?
C24 N8 C25 O14 -2.9(7) . . . . ?
C24 N8 C28 C27 -176.4(5) . . . . ?
C24 O11 C21 C20 149.5(4) . . . . ?
C24 O11 C21 C22 23.0(5) . . . . ?
C25 N7 C26 N6 -176.4(5) . . . . ?
C25 N7 C26 C27 4.8(8) . . . . ?
C25 N8 C24 O11 -155.1(4) . . . . ?
C25 N8 C24 C23 87.1(5) . . . . ?
C25 N8 C28 C27 -1.5(8) . . . . ?
C26 N7 C25 N8 -5.2(8) . . . . ?
C26 N7 C25 O14 176.3(5) . . . . ?
C26 C27 C28 N8 0.8(8) . . . . ?
C28 N8 C24 O11 20.2(6) . . . . ?
C28 N8 C24 C23 -97.6(5) . . . . ?
C28 N8 C25 N7 3.4(7) . . . . ?
C28 N8 C25 O14 -178.2(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.408 0.185 0.414 76.2 27.6 ?
2 0.592 0.685 0.586 76.2 27.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.985(12)
2 0.015(12)

####################################################################### 
# 
# 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_b_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc2kdfl0
_database_code_depnum_ccdc_archive 'CCDC 2365442'
loop_
_audit_author_name
_audit_author_address
'Yaqoot Khan'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2025-05-16 downloaded from the CCDC.
;
_audit_creation_date             2024-06-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H52 Cd2 N10 O24 P4, 7.554(H2 O)'
_chemical_formula_sum            'C42 H67.11 Cd2 N10 O31.55 P4'
_chemical_formula_weight         1565.64
_chemical_absolute_configuration ad
_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'
Cd Cd -0.8075 1.2024 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.0430(5)
_cell_length_b                   11.1177(5)
_cell_length_c                   14.0646(6)
_cell_angle_alpha                88.3730(10)
_cell_angle_beta                 68.5750(10)
_cell_angle_gamma                70.7720(10)
_cell_volume                     1509.44(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    297.61
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.839
_shelx_estimated_absorpt_T_min   0.791
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5821
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0632 before and 0.0450 after correction.
The Ratio of minimum to maximum transmission is 0.7806.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23256
_diffrn_reflns_point_group_measured_fraction_full 0.875
_diffrn_reflns_point_group_measured_fraction_max 0.817
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.340
_diffrn_reflns_theta_min         2.331
_diffrn_ambient_temperature      297.61
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.641
_reflns_Friedel_fraction_full    0.753
_reflns_Friedel_fraction_max     0.638
_reflns_number_gt                11356
_reflns_number_total             12322
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.018(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         12322
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.087
_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)+(0.0487P)²+0.4232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0858
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.982(7)
 0.018(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3. Restrained distances
 H26-C26
 1.39 with sigma of 0.02
 H9-H25C
 1.85 with sigma of 0.02
 H25C-H9
 1.75 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C36) = Uanis(C43)
Uanis(C37) = Uanis(C44)
Uanis(C38) = Uanis(C45)
Uanis(C35) = Uanis(C42)
Uanis(C43) = Uanis(C36)
Uanis(C44) = Uanis(C37)
Uanis(C48) = Uanis(C41)
Uanis(C45) = Uanis(C38)
Uanis(C47) = Uanis(C40)
Uanis(C46) = Uanis(C39)
Uanis(N11) = Uanis(N10)
Uanis(C30) = Uanis(C31) = Uanis(C32) = Uanis(C33) = Uanis(C34) = Uanis(N9)
Uanis(C24) = Uanis(C25)
5. Others
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(C45)=
 Sof(H45)=Sof(C46)=Sof(H46)=Sof(N11)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48)=1-
 FVAR(1)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(C38)=
 Sof(H38)=Sof(C39)=Sof(H39)=Sof(N10)=Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=FVAR(1)
 Sof(O31)=Sof(H31A)=Sof(H31B)=FVAR(2)
 Sof(O28)=Sof(H28A)=Sof(H28B)=FVAR(3)
 Fixed X: Cd1(0.494729) Cd2(0.473969) P2(0.161041) P3(0.7996) P4(0.82753)
 Fixed Y: Cd1(1.37358) P1(1.33295) Cd2(1.06623) P2(1.5991) P3(1.10635)
 Fixed Z: Cd1(0.613261) P1(0.683351) Cd2(0.605941) P3(0.52077)
6.a Free rotating group:
 O31(H31A,H31B), O29(H29A,H29B), O24(H24C,H24D), O28(H28A,H28B), O25(H25C,
 H25D), O30(H30A,H30B), O26(H26A,H26B), O27(H27A,H27B)
6.b Rotating group:
 N3(H3A,H3B), O22(H22A,H22B), O23(H23A,H23B)
6.c Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5A), C11(H11), C12(H12), C13(H13), C14(H14)
6.d Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C24(H24A,H24B), C25(H25A,H25B), C35(H35A,H35B), C36(H36A,H36B),
 C42(H42A,H42B), C43(H43A,H43B)
6.e Aromatic/amide H refined with riding coordinates:
 N5(H5), C6(H6), C7(H7), C10(H10A), C15(H15), C16(H16), C19(H19), C20(H20A),
 C22(H22), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C33(H33), C34(H34), C38(H38), C39(H39), C40(H40), C41(H41), C45(H45),
 C46(H46), C47(H47), C48(H48)
6.f Fitted hexagon refined as free rotating group:
 C37(C38,C39,N10,C40,C41), C44(C45,C46,N11,C47,C48)
6.g X=CH2 refined with riding coordinates:
 N6(H6A,H6B)
6.h Idealised tetrahedral OH refined as rotating group:
 O1A(H1AA), O9(H9), O10(H10), O20(H20)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.02114(19) 1.7144(2) 0.88380(17) 0.0408(6) Uani 1 1 d . . . . .
H1A H -0.038871 1.640746 0.916685 0.049 Uiso 1 1 calc R U . . .
H1B H -0.085979 1.748993 0.850124 0.049 Uiso 1 1 calc R U . . .
O1 O 0.33040(12) 1.27851(12) 0.64732(11) 0.0313(4) Uani 1 1 d . . . . .
N1 N 0.24107(15) 1.81557(17) 1.01428(12) 0.0353(5) Uani 1 1 d . . . . .
Cd1 Cd 0.494729 1.373581 0.613261 0.02187(3) Uani 1 1 d . . . . .
P1 P 0.17386(4) 1.332951 0.683351 0.02840(13) Uani 1 1 d . . . . .
C1A C 0.5415(2) 1.4075(3) 1.23406(16) 0.0545(8) Uani 1 1 d . . . . .
O1A O 1.14832(14) 1.62787(16) 0.23189(14) 0.0531(6) Uani 1 1 d . . . . .
H1AA H 1.133489 1.705213 0.233470 0.080 Uiso 1 1 calc R U . . .
C2 C -0.03904(18) 1.8123(2) 0.96105(14) 0.0318(6) Uani 1 1 d . . . . .
H2 H -0.133073 1.835460 1.013166 0.038 Uiso 1 1 calc R U . . .
N2 N 0.43638(15) 1.76416(17) 1.05921(12) 0.0318(5) Uani 1 1 d . . . . .
Cd2 Cd 0.473969 1.066231 0.605941 0.02850(4) Uani 1 1 d . . . . .
P2 P 0.161041 1.599100 0.70239(4) 0.03134(14) Uani 1 1 d . . . . .
O2 O 0.09646(14) 1.26172(15) 0.75611(13) 0.0472(5) Uani 1 1 d . . . . .
P3 P 0.799600 1.106350 0.520770 0.03240(15) Uani 1 1 d . . . . .
C3 C -0.01423(19) 1.9337(2) 0.92244(17) 0.0406(7) Uani 1 1 d . . . . .
H3 H 0.062857 1.913593 0.855598 0.049 Uiso 1 1 calc R U . . .
O3 O 0.13721(13) 1.35504(15) 0.58598(11) 0.0411(5) Uani 1 1 d . . . . .
N3 N 0.65456(18) 1.6727(2) 0.93785(15) 0.0515(7) Uani 1 1 d . . . . .
H3A H 0.669540 1.643935 0.991659 0.062 Uiso 1 1 d R U . . .
H3B H 0.692940 1.610226 0.889359 0.062 Uiso 1 1 d R U . . .
O4 O 0.12659(13) 1.47269(14) 0.74097(10) 0.0340(4) Uani 1 1 d . . . . .
P4 P 0.827530 1.36380(5) 0.53810(4) 0.03442(14) Uani 1 1 d . . . . .
C4 C 0.0257(2) 1.9812(2) 1.0020(2) 0.0483(7) Uani 1 1 d . . . . .
H4 H 0.092761 2.024673 0.971141 0.058 Uiso 1 1 calc R U . . .
N4 N 0.71278(15) 1.67588(17) 0.27674(12) 0.0324(5) Uani 1 1 d . . . . .
O5 O 0.31328(13) 1.56632(13) 0.64956(11) 0.0371(5) Uani 1 1 d . . . . .
N5 N 0.52358(16) 1.73529(17) 0.22697(12) 0.0353(5) Uani 1 1 d . . . . .
H5 H 0.491076 1.750112 0.179144 0.042 Uiso 1 1 calc R U . . .
C5 C 0.08897(19) 1.8585(2) 1.04583(16) 0.0367(6) Uani 1 1 d . . . . .
H5A H 0.045892 1.871663 1.120979 0.044 Uiso 1 1 calc R U . . .
O6 O 0.07001(16) 1.66764(16) 0.64803(13) 0.0518(5) Uani 1 1 d . . . . .
N6 N 0.29952(17) 1.79376(18) 0.34444(14) 0.0406(6) Uani 1 1 d . . . . .
H6A H 0.270959 1.811301 0.294717 0.049 Uiso 1 1 calc R U . . .
H6B H 0.240778 1.804205 0.406556 0.049 Uiso 1 1 calc R U . . .
C6 C 0.3239(2) 1.7732(2) 0.91442(15) 0.0432(7) Uani 1 1 d . . . . .
H6 H 0.283659 1.775699 0.866385 0.052 Uiso 1 1 calc R U . . .
C7 C 0.4630(2) 1.7275(2) 0.88329(16) 0.0444(7) Uani 1 1 d . . . . .
H7 H 0.520244 1.701663 0.814620 0.053 Uiso 1 1 calc R U . . .
O7 O 0.12082(13) 1.67616(14) 0.80841(11) 0.0389(4) Uani 1 1 d . . . . .
N7 N 0.48266(14) 1.37938(15) 0.78331(10) 0.0255(4) Uani 1 1 d . . . . .
O8 O 0.05801(14) 1.75905(14) 1.01017(11) 0.0386(4) Uani 1 1 d . . . . .
N8 N 0.52067(15) 1.38791(17) 1.43816(11) 0.0314(5) Uani 1 1 d . . . . .
C8 C 0.5170(2) 1.7213(2) 0.96099(15) 0.0362(6) Uani 1 1 d . . . . .
C9 C 0.29739(18) 1.81271(18) 1.08724(14) 0.0291(5) Uani 1 1 d . . . . .
O9 O -0.13557(15) 2.01932(18) 0.91337(14) 0.0582(6) Uani 1 1 d . . . . .
H9 H -0.114830 2.051989 0.859413 0.087 Uiso 1 1 calc DR U . . .
N9 N 0.4633(3) 1.0691(2) 0.44345(16) 0.0655(4) Uani 1 1 d . . . . .
O10 O -0.0950(2) 2.06276(19) 1.08080(15) 0.0805(7) Uani 1 1 d . . . . .
H10 H -0.083764 2.056968 1.135461 0.121 Uiso 1 1 calc R U . . .
C10 C 1.0149(2) 1.3812(3) 0.3635(2) 0.0634(10) Uani 1 1 d . . . . .
H10A H 1.078115 1.299761 0.358655 0.076 Uiso 1 1 calc R U . . .
C11 C 1.0314(2) 1.4771(2) 0.2876(2) 0.0547(8) Uani 1 1 d . . . . .
H11 H 1.116279 1.434120 0.228238 0.066 Uiso 1 1 calc R U . . .
O11 O 0.21990(13) 1.85647(15) 1.17777(10) 0.0393(5) Uani 1 1 d . . . . .
C12 C 1.0400(2) 1.6028(3) 0.31570(17) 0.0516(8) Uani 1 1 d . . . . .
H12 H 1.055612 1.602505 0.379971 0.062 Uiso 1 1 calc R U . . .
O12 O 0.64239(12) 1.16394(12) 0.57037(11) 0.0313(4) Uani 1 1 d . . . . .
C13 C 0.90140(19) 1.7038(2) 0.32508(16) 0.0409(7) Uani 1 1 d . . . . .
H13 H 0.833217 1.714465 0.395279 0.049 Uiso 1 1 calc R U . . .
O13 O 0.84827(17) 1.03070(17) 0.42035(13) 0.0603(6) Uani 1 1 d . . . . .
O14 O 0.86539(15) 1.04522(16) 0.59425(12) 0.0497(5) Uani 1 1 d . . . . .
C14 C 0.86124(18) 1.64327(19) 0.25168(15) 0.0320(6) Uani 1 1 d . . . . .
H14 H 0.903641 1.665912 0.182494 0.038 Uiso 1 1 calc R U . . .
O15 O 0.85286(13) 1.22824(14) 0.48628(11) 0.0389(4) Uani 1 1 d . . . . .
C15 C 0.6243(2) 1.6784(2) 0.37653(16) 0.0378(6) Uani 1 1 d . . . . .
H15 H 0.660949 1.652437 0.426724 0.045 Uiso 1 1 calc R U . . .
O16 O 0.67837(13) 1.43942(13) 0.58048(11) 0.0366(4) Uani 1 1 d . . . . .
C16 C 0.4877(2) 1.7171(2) 0.40238(15) 0.0397(7) Uani 1 1 d . . . . .
H16 H 0.429383 1.721640 0.470458 0.048 Uiso 1 1 calc R U . . .
O17 O 0.90093(14) 1.35008(17) 0.61022(12) 0.0514(5) Uani 1 1 d . . . . .
C17 C 0.43194(18) 1.75130(19) 0.32566(14) 0.0314(6) Uani 1 1 d . . . . .
C18 C 0.66434(19) 1.6970(2) 0.19886(15) 0.0336(6) Uani 1 1 d . . . . .
O18 O 0.88655(18) 1.43700(17) 0.44311(13) 0.0576(6) Uani 1 1 d . . . . .
O19 O 0.92054(16) 1.50774(16) 0.25285(15) 0.0579(6) Uani 1 1 d . . . . .
C19 C 0.5947(2) 1.3349(3) 0.80565(16) 0.0562(9) Uani 1 1 d . . . . .
H19 H 0.679696 1.295701 0.752561 0.067 Uiso 1 1 calc R U . . .
O20 O 0.90961(16) 1.82130(17) 0.29458(13) 0.0548(6) Uani 1 1 d . . . . .
H20 H 0.897815 1.867195 0.344096 0.082 Uiso 1 1 calc R U . . .
C20 C 0.5910(2) 1.3443(3) 0.90627(17) 0.0711(11) Uani 1 1 d . . . . .
H20A H 0.672272 1.315044 0.919040 0.085 Uiso 1 1 calc R U . . .
C21 C 0.4634(2) 1.3982(2) 0.98632(14) 0.0401(7) Uani 1 1 d . . . . .
O21 O 0.73986(14) 1.68418(18) 0.10894(11) 0.0503(5) Uani 1 1 d . . . . .
C22 C 0.3516(2) 1.4431(3) 0.96216(17) 0.0576(9) Uani 1 1 d . . . . .
H22 H 0.265390 1.482286 1.013904 0.069 Uiso 1 1 calc R U . . .
O22 O 0.61984(16) 0.85915(14) 0.56654(13) 0.0491(6) Uani 1 1 d . . . . .
H22A H 0.598995 0.790888 0.566065 0.074 Uiso 1 1 d R U . . .
H22B H 0.708675 0.831328 0.548807 0.074 Uiso 1 1 d R U . . .
O23 O 0.27201(17) 0.99703(17) 0.66614(15) 0.0595(6) Uani 1 1 d . . . . .
H23A H 0.202108 1.057883 0.704963 0.089 Uiso 1 1 d R U . . .
H23B H 0.251154 0.984689 0.615422 0.089 Uiso 1 1 d R U . . .
C23 C 0.3613(2) 1.4327(3) 0.86341(16) 0.0499(8) Uani 1 1 d . . . . .
H23 H 0.280460 1.463765 0.850264 0.060 Uiso 1 1 calc R U . . .
C24 C 0.4544(3) 1.4046(4) 1.0972(2) 0.0832(8) Uani 1 1 d . U . . .
H24A H 0.372146 1.477040 1.134310 0.100 Uiso 1 1 calc R U . . .
H24B H 0.435813 1.328670 1.124521 0.100 Uiso 1 1 calc R U . . .
C25 C 0.5557(3) 1.4142(4) 1.1255(2) 0.0832(8) Uani 1 1 d . U . . .
H25A H 0.568100 1.495002 1.105846 0.100 Uiso 1 1 calc R U . . .
H25B H 0.640795 1.346816 1.084586 0.100 Uiso 1 1 calc R U . . .
C26 C 0.6558(2) 1.3615(3) 1.25847(15) 0.0507(8) Uani 1 1 d D . . . .
H26 H 0.743931 1.334351 1.207106 0.061 Uiso 1 1 calc DR U . . .
C27 C 0.6391(2) 1.3557(2) 1.36128(15) 0.0395(7) Uani 1 1 d . . . . .
H27 H 0.718800 1.326577 1.376094 0.047 Uiso 1 1 calc R U . . .
C28 C 0.4096(2) 1.4307(2) 1.41596(15) 0.0430(7) Uani 1 1 d . . . . .
H28 H 0.323345 1.453280 1.469309 0.052 Uiso 1 1 calc R U . . .
C29 C 0.4155(2) 1.4437(3) 1.31505(16) 0.0568(8) Uani 1 1 d . . . . .
H29 H 0.334028 1.476969 1.302843 0.068 Uiso 1 1 calc R U . . .
C30 C 0.5809(3) 1.0461(3) 0.36000(19) 0.0655(4) Uani 1 1 d . . . . .
H30 H 0.663923 1.031546 0.368737 0.079 Uiso 1 1 calc R U . . .
C31 C 0.5812(3) 1.0435(3) 0.26152(19) 0.0655(4) Uani 1 1 d . . . . .
H31 H 0.663944 1.026669 0.205138 0.079 Uiso 1 1 calc R U . . .
C32 C 0.4575(3) 1.0663(3) 0.24671(19) 0.0655(4) Uani 1 1 d . . . . .
C33 C 0.3467(3) 1.0839(3) 0.33035(19) 0.0655(4) Uani 1 1 d . . . . .
H33 H 0.263168 1.093521 0.324011 0.079 Uiso 1 1 calc R U . . .
C34 C 0.3497(3) 1.0888(3) 0.42712(19) 0.0655(4) Uani 1 1 d . . . . .
H34 H 0.266796 1.106855 0.483519 0.079 Uiso 1 1 calc R U . . .
C35 C 0.4007(5) 1.0833(6) 0.1570(3) 0.0456(10) Uani 0.4408(16) 1 d . . P A 1
H35A H 0.339729 1.034364 0.165757 0.055 Uiso 0.4408(16) 1 calc R U P A 1
H35B H 0.349431 1.172759 0.156602 0.055 Uiso 0.4408(16) 1 calc R U P A 1
C36 C 0.5224(5) 1.0361(5) 0.0605(3) 0.0364(8) Uani 0.4408(16) 1 d . . P A 1
H36A H 0.573906 0.948263 0.065546 0.044 Uiso 0.4408(16) 1 calc R U P A 1
H36B H 0.581500 1.086078 0.055183 0.044 Uiso 0.4408(16) 1 calc R U P A 1
C37 C 0.49623(18) 1.03919(19) -0.03957(12) 0.0251(7) Uani 0.4408(16) 1 d G . P
A 1
C38 C 0.6112(2) 0.9874(3) -0.12959(14) 0.0427(10) Uani 0.4408(16) 1 d G . P A 1
H38 H 0.698134 0.947732 -0.126812 0.051 Uiso 0.4408(16) 1 calc R U P A 1
C39 C 0.5963(3) 0.9950(3) -0.22376(13) 0.0444(8) Uani 0.4408(16) 1 d G . P A 1
H39 H 0.673250 0.960361 -0.283981 0.053 Uiso 0.4408(16) 1 calc R U P A 1
N10 N 0.4664(3) 1.0543(4) -0.22791(16) 0.0303(5) Uani 0.4408(16) 1 d G . P A 1
C40 C 0.3514(3) 1.1061(4) -0.1379(2) 0.0477(9) Uani 0.4408(16) 1 d G . P A 1
H40 H 0.264504 1.145788 -0.140672 0.057 Uiso 0.4408(16) 1 calc R U P A 1
C41 C 0.36632(19) 1.0985(3) -0.04373(16) 0.0383(11) Uani 0.4408(16) 1 d G . P A
1
H41 H 0.289383 1.133156 0.016499 0.046 Uiso 0.4408(16) 1 calc R U P A 1
C42 C 0.5243(4) 1.0358(5) 0.1236(3) 0.0456(10) Uani 0.5592(16) 1 d . . P A 2
H42A H 0.590794 1.078581 0.092396 0.055 Uiso 0.5592(16) 1 calc R U P A 2
H42B H 0.568790 0.944450 0.102901 0.055 Uiso 0.5592(16) 1 calc R U P A 2
C43 C 0.4009(4) 1.0886(4) 0.0973(2) 0.0364(8) Uani 0.5592(16) 1 d . . P A 2
H43A H 0.357326 1.178611 0.123267 0.044 Uiso 0.5592(16) 1 calc R U P A 2
H43B H 0.335880 1.046024 0.133284 0.044 Uiso 0.5592(16) 1 calc R U P A 2
C44 C 0.42548(14) 1.07685(15) -0.01975(10) 0.0251(7) Uani 0.5592(16) 1 d G . P
A 2
C45 C 0.55801(15) 1.0243(2) -0.09423(12) 0.0427(10) Uani 0.5592(16) 1 d G . P A
2
H45 H 0.634043 0.994729 -0.075019 0.051 Uiso 0.5592(16) 1 calc R U P A 2
C46 C 0.5769(2) 1.0160(3) -0.19742(11) 0.0444(8) Uani 0.5592(16) 1 d G . P A 2
H46 H 0.665586 0.980862 -0.247251 0.053 Uiso 0.5592(16) 1 calc R U P A 2
N11 N 0.4633(3) 1.0602(3) -0.22613(11) 0.0303(5) Uani 0.5592(16) 1 d G . P A 2
C47 C 0.3307(2) 1.1128(3) -0.15166(14) 0.0477(9) Uani 0.5592(16) 1 d G . P A 2
H47 H 0.254718 1.142363 -0.170872 0.057 Uiso 0.5592(16) 1 calc R U P A 2
C48 C 0.31184(15) 1.1211(2) -0.04847(13) 0.0383(11) Uani 0.5592(16) 1 d G . P A
2
H48 H 0.223170 1.156229 0.001361 0.046 Uiso 0.5592(16) 1 calc R U P A 2
O31 O 1.0233(6) 1.3031(6) 0.1120(5) 0.162(3) Uani 0.664(6) 1 d G . P . .
H31A H 1.102710 1.258139 0.110845 0.244 Uiso 0.664(6) 1 d G U P . .
H31B H 1.038370 1.357061 0.069347 0.244 Uiso 0.664(6) 1 d G U P . .
O29 O -0.0966(3) 1.3044(4) 0.9624(2) 0.1360(15) Uani 1 1 d G . . . .
H29A H -0.033200 1.275442 0.986223 0.204 Uiso 1 1 d G U . . .
H29B H -0.106517 1.383246 0.958385 0.204 Uiso 1 1 d G U . . .
O24 O 0.50141(19) 0.68674(16) 0.64811(14) 0.0624(6) Uani 1 1 d G . . . .
H24C H 0.538225 0.605537 0.639639 0.094 Uiso 1 1 d G U . . .
H24D H 0.416678 0.700622 0.659311 0.094 Uiso 1 1 d G U . . .
O28 O 0.8838(2) 0.7892(2) 0.5512(2) 0.0918(9) Uani 0.890(4) 1 d G . P . .
H28A H 0.889069 0.863519 0.553861 0.138 Uiso 0.890(4) 1 d G U P . .
H28B H 0.846798 0.777108 0.613688 0.138 Uiso 0.890(4) 1 d G U P . .
O25 O -0.0625(2) 2.1184(2) 0.73833(17) 0.0950(8) Uani 1 1 d G . . . .
H25C H 0.012018 2.062512 0.737603 0.142 Uiso 1 1 d DG U . . .
H25D H -0.071556 2.096301 0.684617 0.142 Uiso 1 1 d G U . . .
O30 O 1.0065(3) 1.1066(3) 0.24181(19) 0.1126(13) Uani 1 1 d G . . . .
H30A H 1.014688 1.092763 0.299410 0.169 Uiso 1 1 d G U . . .
H30B H 0.930683 1.168507 0.256254 0.169 Uiso 1 1 d G U . . .
O26 O 0.8100(2) 1.5927(2) 0.72693(15) 0.0779(8) Uani 1 1 d G . . . .
H26A H 0.849356 1.539239 0.673655 0.117 Uiso 1 1 d G U . . .
H26B H 0.806356 1.664847 0.703991 0.117 Uiso 1 1 d G U . . .
O27 O 1.14494(17) 0.87668(19) 0.55893(15) 0.0611(7) Uani 1 1 d G . . . .
H27A H 1.110608 0.824246 0.546054 0.092 Uiso 1 1 d G U . . .
H27B H 1.082508 0.949637 0.567919 0.092 Uiso 1 1 d G 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
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.474(3) . ?
C1 O7 1.461(2) . ?
O1 Cd1 2.2889(15) . ?
O1 P1 1.5165(13) . ?
O1 Cd2 2.3155(12) . ?
N1 C5 1.478(2) . ?
N1 C6 1.359(2) . ?
N1 C9 1.376(3) . ?
Cd1 O5 2.3139(12) . ?
Cd1 N7 2.3478(15) . ?
Cd1 N8 2.3801(16) 1_554 ?
Cd1 O12 2.3050(12) . ?
Cd1 O16 2.2664(15) . ?
P1 O2 1.4716(17) . ?
P1 O3 1.5556(16) . ?
P1 O4 1.6035(15) . ?
C1A C25 1.479(4) . ?
C1A C26 1.362(4) . ?
C1A C29 1.377(3) . ?
O1A H1AA 0.8200 . ?
O1A C12 1.439(3) . ?
C2 H2 0.9800 . ?
C2 C3 1.511(3) . ?
C2 O8 1.441(3) . ?
N2 C8 1.337(2) . ?
N2 C9 1.352(2) . ?
Cd2 N9 2.330(2) . ?
Cd2 O12 2.3472(15) . ?
Cd2 O22 2.2760(13) . ?
Cd2 O23 2.449(2) . ?
Cd2 N10 2.309(2) 1_556 ?
P2 O4 1.6038(16) . ?
P2 O5 1.4868(13) . ?
P2 O6 1.4831(19) . ?
P2 O7 1.5789(16) . ?
P3 O12 1.5229(11) . ?
P3 O13 1.4854(18) . ?
P3 O14 1.4971(18) . ?
P3 O15 1.6423(16) . ?
C3 H3 0.9800 . ?
C3 C4 1.507(4) . ?
C3 O9 1.413(3) . ?
N3 H3A 0.8633 . ?
N3 H3B 0.8656 . ?
N3 C8 1.347(3) . ?
P4 O15 1.5863(17) . ?
P4 O16 1.4746(12) . ?
P4 O17 1.4898(19) . ?
P4 O18 1.5885(19) . ?
C4 H4 0.9800 . ?
C4 C5 1.539(3) . ?
C4 O10 1.417(3) . ?
N4 C14 1.462(2) . ?
N4 C15 1.381(2) . ?
N4 C18 1.368(3) . ?
N5 H5 0.8600 . ?
N5 C17 1.361(2) . ?
N5 C18 1.371(3) . ?
C5 H5A 0.9800 . ?
C5 O8 1.414(3) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N6 C17 1.304(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.348(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.414(4) . ?
N7 C19 1.322(3) . ?
N7 C23 1.352(2) . ?
N8 C27 1.299(2) . ?
N8 C28 1.309(3) . ?
C9 O11 1.247(2) . ?
O9 H9 0.8200 . ?
N9 C30 1.347(3) . ?
N9 C34 1.304(4) . ?
O10 H10 0.8200 . ?
C10 H10A 0.9300 . ?
C10 C11 1.494(4) . ?
C10 O18 1.395(3) . ?
C11 H11 0.9800 . ?
C11 C12 1.504(4) . ?
C11 O19 1.416(4) . ?
C12 H12 0.9800 . ?
C12 C13 1.533(3) . ?
C13 H13 0.9800 . ?
C13 C14 1.512(4) . ?
C13 O20 1.385(3) . ?
C14 H14 0.9800 . ?
C14 O19 1.434(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.332(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.413(3) . ?
C18 O21 1.215(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.407(3) . ?
O20 H20 0.8200 . ?
C20 H20A 0.9300 . ?
C20 C21 1.392(3) . ?
C21 C22 1.334(4) . ?
C21 C24 1.529(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.359(3) . ?
O22 H22A 0.8634 . ?
O22 H22B 0.8638 . ?
O23 H23A 0.8490 . ?
O23 H23B 0.8527 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.352(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26 0.9300 . ?
C26 C27 1.392(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.403(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.385(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.397(5) . ?
C32 C33 1.312(4) . ?
C32 C35 1.584(6) . ?
C32 C42 1.610(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.376(4) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.472(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.535(5) . ?
C37 C38 1.3900 . ?
C37 C41 1.3900 . ?
C38 H38 0.9300 . ?
C38 C39 1.3900 . ?
C39 H39 0.9300 . ?
C39 N10 1.3900 . ?
N10 C40 1.3900 . ?
C40 H40 0.9300 . ?
C40 C41 1.3900 . ?
C41 H41 0.9300 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.472(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.570(4) . ?
C44 C45 1.3900 . ?
C44 C48 1.3900 . ?
C45 H45 0.9300 . ?
C45 C46 1.3900 . ?
C46 H46 0.9300 . ?
C46 N11 1.3900 . ?
N11 C47 1.3900 . ?
C47 H47 0.9300 . ?
C47 C48 1.3900 . ?
C48 H48 0.9300 . ?
O31 H31A 0.8487 . ?
O31 H31B 0.8492 . ?
O29 H29A 0.8505 . ?
O29 H29B 0.8496 . ?
O24 H24C 0.8506 . ?
O24 H24D 0.8501 . ?
O28 H28A 0.8504 . ?
O28 H28B 0.8506 . ?
O25 H25C 0.8490 . ?
O25 H25D 0.8499 . ?
O30 H30A 0.8515 . ?
O30 H30B 0.8491 . ?
O26 H26A 0.8487 . ?
O26 H26B 0.8505 . ?
O27 H27A 0.8474 . ?
O27 H27B 0.8503 . ?

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
H1A C1 H1B 108.4 . . ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
O7 C1 H1A 110.0 . . ?
O7 C1 H1B 110.0 . . ?
O7 C1 C2 108.47(19) . . ?
Cd1 O1 Cd2 99.18(4) . . ?
P1 O1 Cd1 132.27(8) . . ?
P1 O1 Cd2 128.53(9) . . ?
C6 N1 C5 119.7(2) . . ?
C6 N1 C9 120.61(17) . . ?
C9 N1 C5 119.60(15) . . ?
O1 Cd1 O5 86.13(5) . . ?
O1 Cd1 N7 93.76(6) . . ?
O1 Cd1 N8 93.20(6) . 1_554 ?
O1 Cd1 O12 82.24(5) . . ?
O5 Cd1 N7 91.47(5) . . ?
O5 Cd1 N8 86.72(5) . 1_554 ?
N7 Cd1 N8 172.67(7) . 1_554 ?
O12 Cd1 O5 167.43(6) . . ?
O12 Cd1 N7 94.01(5) . . ?
O12 Cd1 N8 89.19(5) . 1_554 ?
O16 Cd1 O1 171.74(5) . . ?
O16 Cd1 O5 101.93(5) . . ?
O16 Cd1 N7 84.31(6) . . ?
O16 Cd1 N8 89.12(6) . 1_554 ?
O16 Cd1 O12 89.87(5) . . ?
O1 P1 O3 107.35(7) . . ?
O1 P1 O4 106.55(8) . . ?
O2 P1 O1 116.60(8) . . ?
O2 P1 O3 113.13(10) . . ?
O2 P1 O4 106.68(8) . . ?
O3 P1 O4 105.81(8) . . ?
C26 C1A C25 120.4(2) . . ?
C26 C1A C29 116.3(2) . . ?
C29 C1A C25 123.2(2) . . ?
C12 O1A H1AA 109.5 . . ?
C1 C2 H2 108.5 . . ?
C1 C2 C3 116.89(18) . . ?
C3 C2 H2 108.5 . . ?
O8 C2 C1 109.12(16) . . ?
O8 C2 H2 108.5 . . ?
O8 C2 C3 105.06(19) . . ?
C8 N2 C9 119.61(19) . . ?
O1 Cd2 N9 90.31(6) . . ?
O1 Cd2 O12 80.77(5) . . ?
O1 Cd2 O23 90.40(5) . . ?
N9 Cd2 O12 96.99(8) . . ?
N9 Cd2 O23 88.13(9) . . ?
O12 Cd2 O23 169.78(5) . . ?
O22 Cd2 O1 178.28(7) . . ?
O22 Cd2 N9 90.69(7) . . ?
O22 Cd2 O12 97.71(5) . . ?
O22 Cd2 O23 91.04(6) . . ?
O22 Cd2 N10 88.8(3) . 1_556 ?
N10 Cd2 O1 90.3(3) 1_556 . ?
N10 Cd2 N9 174.0(3) 1_556 . ?
N10 Cd2 O12 89.0(3) 1_556 . ?
N10 Cd2 O23 85.9(3) 1_556 . ?
O5 P2 O4 109.67(7) . . ?
O5 P2 O7 105.73(9) . . ?
O6 P2 O4 109.25(10) . . ?
O6 P2 O5 118.79(9) . . ?
O6 P2 O7 111.17(8) . . ?
O7 P2 O4 100.68(8) . . ?
O12 P3 O15 105.47(7) . . ?
O13 P3 O12 112.69(10) . . ?
O13 P3 O14 116.39(9) . . ?
O13 P3 O15 101.90(9) . . ?
O14 P3 O12 113.22(8) . . ?
O14 P3 O15 105.57(10) . . ?
C2 C3 H3 109.9 . . ?
C4 C3 C2 103.41(19) . . ?
C4 C3 H3 109.9 . . ?
O9 C3 C2 109.45(19) . . ?
O9 C3 H3 109.9 . . ?
O9 C3 C4 113.97(18) . . ?
H3A N3 H3B 108.7 . . ?
C8 N3 H3A 109.1 . . ?
C8 N3 H3B 110.4 . . ?
P1 O4 P2 132.05(8) . . ?
O15 P4 O18 103.51(9) . . ?
O16 P4 O15 110.28(9) . . ?
O16 P4 O17 116.02(9) . . ?
O16 P4 O18 102.80(9) . . ?
O17 P4 O15 111.11(10) . . ?
O17 P4 O18 112.12(11) . . ?
C3 C4 H4 111.3 . . ?
C3 C4 C5 103.8(2) . . ?
C5 C4 H4 111.3 . . ?
O10 C4 C3 109.4(2) . . ?
O10 C4 H4 111.3 . . ?
O10 C4 C5 109.3(2) . . ?
C15 N4 C14 120.43(18) . . ?
C18 N4 C14 118.81(15) . . ?
C18 N4 C15 120.67(17) . . ?
P2 O5 Cd1 131.85(9) . . ?
C17 N5 H5 117.9 . . ?
C17 N5 C18 124.23(19) . . ?
C18 N5 H5 117.9 . . ?
N1 C5 C4 115.02(18) . . ?
N1 C5 H5A 109.0 . . ?
C4 C5 H5A 109.0 . . ?
O8 C5 N1 107.05(15) . . ?
O8 C5 C4 107.5(2) . . ?
O8 C5 H5A 109.0 . . ?
H6A N6 H6B 120.0 . . ?
C17 N6 H6A 120.0 . . ?
C17 N6 H6B 120.0 . . ?
N1 C6 H6 119.2 . . ?
C7 C6 N1 121.6(2) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 121.9 . . ?
C6 C7 C8 116.18(18) . . ?
C8 C7 H7 121.9 . . ?
C1 O7 P2 120.05(15) . . ?
C19 N7 Cd1 121.80(11) . . ?
C19 N7 C23 116.33(18) . . ?
C23 N7 Cd1 121.83(14) . . ?
C5 O8 C2 109.43(16) . . ?
C27 N8 Cd1 124.37(15) . 1_556 ?
C27 N8 C28 116.66(18) . . ?
C28 N8 Cd1 118.98(11) . 1_556 ?
N2 C8 N3 116.9(2) . . ?
N2 C8 C7 122.57(18) . . ?
N3 C8 C7 120.49(17) . . ?
N2 C9 N1 119.34(15) . . ?
O11 C9 N1 119.66(16) . . ?
O11 C9 N2 121.0(2) . . ?
C3 O9 H9 109.5 . . ?
C30 N9 Cd2 119.1(2) . . ?
C34 N9 Cd2 124.05(16) . . ?
C34 N9 C30 116.8(3) . . ?
C4 O10 H10 109.5 . . ?
C11 C10 H10A 126.5 . . ?
O18 C10 H10A 126.5 . . ?
O18 C10 C11 107.03(19) . . ?
C10 C11 H11 106.7 . . ?
C10 C11 C12 121.1(3) . . ?
C12 C11 H11 106.7 . . ?
O19 C11 C10 108.5(2) . . ?
O19 C11 H11 106.7 . . ?
O19 C11 C12 106.23(19) . . ?
O1A C12 C11 108.46(18) . . ?
O1A C12 H12 111.5 . . ?
O1A C12 C13 108.3(2) . . ?
C11 C12 H12 111.5 . . ?
C11 C12 C13 105.3(2) . . ?
C13 C12 H12 111.5 . . ?
Cd1 O12 Cd2 97.81(4) . . ?
P3 O12 Cd1 131.52(8) . . ?
P3 O12 Cd2 130.21(8) . . ?
C12 C13 H13 110.3 . . ?
C14 C13 C12 102.02(18) . . ?
C14 C13 H13 110.3 . . ?
O20 C13 C12 114.6(2) . . ?
O20 C13 H13 110.3 . . ?
O20 C13 C14 109.02(19) . . ?
N4 C14 C13 116.14(15) . . ?
N4 C14 H14 108.9 . . ?
C13 C14 H14 108.9 . . ?
O19 C14 N4 108.43(18) . . ?
O19 C14 C13 105.39(18) . . ?
O19 C14 H14 108.9 . . ?
P4 O15 P3 136.99(9) . . ?
N4 C15 H15 119.3 . . ?
C16 C15 N4 121.4(2) . . ?
C16 C15 H15 119.3 . . ?
P4 O16 Cd1 129.26(9) . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.55(18) . . ?
C17 C16 H16 120.2 . . ?
N5 C17 C16 117.03(17) . . ?
N6 C17 N5 119.3(2) . . ?
N6 C17 C16 123.66(17) . . ?
N4 C18 N5 116.52(15) . . ?
O21 C18 N4 122.97(18) . . ?
O21 C18 N5 120.5(2) . . ?
C10 O18 P4 122.80(17) . . ?
C11 O19 C14 111.5(2) . . ?
N7 C19 H19 118.6 . . ?
N7 C19 C20 122.82(17) . . ?
C20 C19 H19 118.6 . . ?
C13 O20 H20 109.5 . . ?
C19 C20 H20A 120.7 . . ?
C21 C20 C19 118.7(2) . . ?
C21 C20 H20A 120.7 . . ?
C20 C21 C24 120.2(2) . . ?
C22 C21 C20 117.6(2) . . ?
C22 C21 C24 122.20(19) . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.28(19) . . ?
C23 C22 H22 119.4 . . ?
Cd2 O22 H22A 127.9 . . ?
Cd2 O22 H22B 127.6 . . ?
H22A O22 H22B 104.5 . . ?
Cd2 O23 H23A 109.2 . . ?
Cd2 O23 H23B 109.5 . . ?
H23A O23 H23B 104.5 . . ?
N7 C23 C22 123.3(2) . . ?
N7 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
C21 C24 H24A 106.2 . . ?
C21 C24 H24B 106.2 . . ?
H24A C24 H24B 106.4 . . ?
C25 C24 C21 124.4(3) . . ?
C25 C24 H24A 106.2 . . ?
C25 C24 H24B 106.2 . . ?
C1A C25 H25A 107.4 . . ?
C1A C25 H25B 107.4 . . ?
C24 C25 C1A 119.8(3) . . ?
C24 C25 H25A 107.4 . . ?
C24 C25 H25B 107.4 . . ?
H25A C25 H25B 106.9 . . ?
C1A C26 H26 120.4 . . ?
C1A C26 C27 119.13(18) . . ?
C27 C26 H26 120.4 . . ?
N8 C27 C26 125.0(2) . . ?
N8 C27 H27 117.5 . . ?
C26 C27 H27 117.5 . . ?
N8 C28 H28 118.6 . . ?
N8 C28 C29 122.73(17) . . ?
C29 C28 H28 118.6 . . ?
C1A C29 C28 120.1(2) . . ?
C1A C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
N9 C30 H30 119.2 . . ?
N9 C30 C31 121.6(3) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.1(2) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C35 140.1(3) . . ?
C31 C32 C42 97.1(2) . . ?
C33 C32 C31 115.8(3) . . ?
C33 C32 C35 104.0(3) . . ?
C33 C32 C42 146.0(4) . . ?
C32 C33 H33 118.8 . . ?
C32 C33 C34 122.4(3) . . ?
C34 C33 H33 118.8 . . ?
N9 C34 C33 123.1(2) . . ?
N9 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
C32 C35 H35A 110.4 . . ?
C32 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
C36 C35 C32 106.6(4) . . ?
C36 C35 H35A 110.4 . . ?
C36 C35 H35B 110.4 . . ?
C35 C36 H36A 108.0 . . ?
C35 C36 H36B 108.0 . . ?
C35 C36 C37 117.4(4) . . ?
H36A C36 H36B 107.2 . . ?
C37 C36 H36A 108.0 . . ?
C37 C36 H36B 108.0 . . ?
C38 C37 C36 116.95(18) . . ?
C38 C37 C41 120.0 . . ?
C41 C37 C36 122.89(18) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
N10 C39 C38 120.0 . . ?
N10 C39 H39 120.0 . . ?
C39 N10 Cd2 112.69(13) . 1_554 ?
C40 N10 Cd2 127.16(13) . 1_554 ?
C40 N10 C39 120.0 . . ?
N10 C40 H40 120.0 . . ?
N10 C40 C41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C37 C41 H41 120.0 . . ?
C40 C41 C37 120.0 . . ?
C40 C41 H41 120.0 . . ?
C32 C42 H42A 111.5 . . ?
C32 C42 H42B 111.5 . . ?
H42A C42 H42B 109.3 . . ?
C43 C42 C32 101.4(2) . . ?
C43 C42 H42A 111.5 . . ?
C43 C42 H42B 111.5 . . ?
C42 C43 H43A 108.2 . . ?
C42 C43 H43B 108.2 . . ?
C42 C43 C44 116.5(2) . . ?
H43A C43 H43B 107.3 . . ?
C44 C43 H43A 108.2 . . ?
C44 C43 H43B 108.2 . . ?
C45 C44 C43 121.20(15) . . ?
C45 C44 C48 120.0 . . ?
C48 C44 C43 118.80(15) . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
N11 C46 C45 120.0 . . ?
N11 C46 H46 120.0 . . ?
C46 N11 C47 120.0 . . ?
N11 C47 H47 120.0 . . ?
C48 C47 N11 120.0 . . ?
C48 C47 H47 120.0 . . ?
C44 C48 H48 120.0 . . ?
C47 C48 C44 120.0 . . ?
C47 C48 H48 120.0 . . ?
H31A O31 H31B 104.7 . . ?
H29A O29 H29B 104.7 . . ?
H24C O24 H24D 104.4 . . ?
H28A O28 H28B 104.6 . . ?
H25C O25 H25D 104.6 . . ?
H30A O30 H30B 104.4 . . ?
H26A O26 H26B 104.6 . . ?
H27A O27 H27B 104.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3B O26 0.87 2.15 2.822(3) 133.9 . yes
N5 H5 N2 0.86 1.98 2.830(3) 172.6 1_554 yes
N6 H6A O11 0.86 1.93 2.786(3) 175.0 1_554 yes
N6 H6B O27 0.86 2.06 2.868(2) 156.3 1_465 yes
O9 H9 O25 0.82 1.81 2.628(3) 177.6 . yes
O20 H20 O13 0.82 1.94 2.707(3) 154.3 1_565 yes
O22 H22A O24 0.86 1.92 2.670(3) 145.1 . yes
O22 H22B O28 0.86 1.85 2.684(3) 162.8 . yes
O29 H29A O31 0.85 2.14 2.864(8) 142.9 1_456 yes
O24 H24C O16 0.85 1.94 2.745(2) 157.6 1_545 yes
O24 H24D O5 0.85 2.19 2.812(3) 129.8 1_545 yes
O28 H28A O14 0.85 2.02 2.853(3) 166.1 . yes
O25 H25C O9 0.85 2.55 2.628(3) 85.8 . yes
O25 H25D O14 0.85 1.84 2.664(3) 164.4 1_465 yes
O26 H26A O17 0.85 2.12 2.870(3) 147.4 . yes
O27 H27A O6 0.85 2.28 2.828(3) 122.8 1_645 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -154.44(16) . . . . ?
C1 C2 C3 O9 83.8(2) . . . . ?
C1 C2 O8 C5 152.99(16) . . . . ?
O1 P1 O4 P2 60.72(15) . . . . ?
N1 C5 O8 C2 -133.45(15) . . . . ?
N1 C6 C7 C8 2.7(4) . . . . ?
Cd1 O1 P1 O2 -142.37(12) . . . . ?
Cd1 O1 P1 O3 89.55(13) . . . . ?
Cd1 O1 P1 O4 -23.45(13) . . . . ?
Cd1 N7 C19 C20 176.1(3) . . . . ?
Cd1 N7 C23 C22 -176.7(2) . . . . ?
Cd1 N8 C27 C26 178.8(2) 1_556 . . . ?
Cd1 N8 C28 C29 179.2(2) 1_556 . . . ?
C1A C26 C27 N8 2.0(5) . . . . ?
O1A C12 C13 C14 87.5(2) . . . . ?
O1A C12 C13 O20 -30.1(3) . . . . ?
C2 C1 O7 P2 -164.91(14) . . . . ?
C2 C3 C4 C5 27.06(18) . . . . ?
C2 C3 C4 O10 -89.6(2) . . . . ?
Cd2 O1 P1 O2 39.53(14) . . . . ?
Cd2 O1 P1 O3 -88.54(12) . . . . ?
Cd2 O1 P1 O4 158.46(9) . . . . ?
Cd2 N9 C30 C31 178.4(2) . . . . ?
Cd2 N9 C34 C33 -176.7(2) . . . . ?
Cd2 N10 C40 C41 -175.2(2) 1_554 . . . ?
Cd2 N11 C47 C48 -176.49(14) 1_554 . . . ?
O2 P1 O4 P2 -174.07(13) . . . . ?
C3 C2 O8 C5 26.91(17) . . . . ?
C3 C4 C5 N1 107.3(2) . . . . ?
C3 C4 C5 O8 -11.82(19) . . . . ?
O3 P1 O4 P2 -53.33(15) . . . . ?
O4 P2 O5 Cd1 1.78(15) . . . . ?
O4 P2 O7 C1 -60.88(16) . . . . ?
C4 C5 O8 C2 -9.37(18) . . . . ?
N4 C14 O19 C11 -146.35(18) . . . . ?
N4 C15 C16 C17 2.7(4) . . . . ?
O5 P2 O4 P1 -50.40(16) . . . . ?
O5 P2 O7 C1 -175.02(15) . . . . ?
C5 N1 C6 C7 -176.8(2) . . . . ?
C5 N1 C9 N2 174.97(19) . . . . ?
C5 N1 C9 O11 -6.0(3) . . . . ?
O6 P2 O4 P1 81.40(14) . . . . ?
O6 P2 O5 Cd1 -124.80(13) . . . . ?
O6 P2 O7 C1 54.77(18) . . . . ?
C6 N1 C5 C4 -66.8(3) . . . . ?
C6 N1 C5 O8 52.5(3) . . . . ?
C6 N1 C9 N2 -1.7(3) . . . . ?
C6 N1 C9 O11 177.3(2) . . . . ?
C6 C7 C8 N2 -3.5(4) . . . . ?
C6 C7 C8 N3 177.6(2) . . . . ?
O7 C1 C2 C3 59.3(2) . . . . ?
O7 C1 C2 O8 -59.7(2) . . . . ?
O7 P2 O4 P1 -161.53(13) . . . . ?
O7 P2 O5 Cd1 109.55(12) . . . . ?
N7 C19 C20 C21 2.6(5) . . . . ?
O8 C2 C3 C4 -33.33(16) . . . . ?
O8 C2 C3 O9 -155.14(16) . . . . ?
N8 C28 C29 C1A 2.0(5) . . . . ?
C8 N2 C9 N1 0.9(3) . . . . ?
C8 N2 C9 O11 -178.1(2) . . . . ?
C9 N1 C5 C4 116.5(2) . . . . ?
C9 N1 C5 O8 -124.2(2) . . . . ?
C9 N1 C6 C7 -0.2(4) . . . . ?
C9 N2 C8 N3 -179.3(2) . . . . ?
C9 N2 C8 C7 1.8(3) . . . . ?
O9 C3 C4 C5 145.78(18) . . . . ?
O9 C3 C4 O10 29.2(3) . . . . ?
N9 C30 C31 C32 0.6(4) . . . . ?
O10 C4 C5 N1 -136.0(2) . . . . ?
O10 C4 C5 O8 104.9(2) . . . . ?
C10 C11 C12 O1A 136.7(2) . . . . ?
C10 C11 C12 C13 -107.6(2) . . . . ?
C10 C11 O19 C14 134.48(19) . . . . ?
C11 C10 O18 P4 178.0(2) . . . . ?
C11 C12 C13 C14 -28.4(2) . . . . ?
C11 C12 C13 O20 -146.0(2) . . . . ?
C12 C11 O19 C14 2.8(2) . . . . ?
C12 C13 C14 N4 150.04(18) . . . . ?
C12 C13 C14 O19 30.0(2) . . . . ?
O12 P3 O15 P4 50.08(17) . . . . ?
C13 C14 O19 C11 -21.4(2) . . . . ?
O13 P3 O12 Cd1 -117.64(12) . . . . ?
O13 P3 O12 Cd2 52.72(14) . . . . ?
O13 P3 O15 P4 167.94(15) . . . . ?
O14 P3 O12 Cd1 107.64(13) . . . . ?
O14 P3 O12 Cd2 -81.99(13) . . . . ?
O14 P3 O15 P4 -70.03(15) . . . . ?
C14 N4 C15 C16 174.9(2) . . . . ?
C14 N4 C18 N5 -175.96(19) . . . . ?
C14 N4 C18 O21 3.5(3) . . . . ?
O15 P3 O12 Cd1 -7.30(13) . . . . ?
O15 P3 O12 Cd2 163.07(10) . . . . ?
O15 P4 O16 Cd1 15.99(15) . . . . ?
O15 P4 O18 C10 -46.9(3) . . . . ?
C15 N4 C14 C13 -43.4(3) . . . . ?
C15 N4 C14 O19 75.0(2) . . . . ?
C15 N4 C18 N5 7.5(3) . . . . ?
C15 N4 C18 O21 -173.0(2) . . . . ?
C15 C16 C17 N5 3.7(3) . . . . ?
C15 C16 C17 N6 -177.9(2) . . . . ?
O16 P4 O15 P3 -55.70(17) . . . . ?
O16 P4 O18 C10 -161.8(2) . . . . ?
O17 P4 O15 P3 74.40(16) . . . . ?
O17 P4 O16 Cd1 -111.43(13) . . . . ?
O17 P4 O18 C10 72.9(3) . . . . ?
C17 N5 C18 N4 -0.9(3) . . . . ?
C17 N5 C18 O21 179.6(2) . . . . ?
C18 N4 C14 C13 140.1(2) . . . . ?
C18 N4 C14 O19 -101.5(2) . . . . ?
C18 N4 C15 C16 -8.7(3) . . . . ?
C18 N5 C17 N6 176.9(2) . . . . ?
C18 N5 C17 C16 -4.7(3) . . . . ?
O18 P4 O15 P3 -165.07(15) . . . . ?
O18 P4 O16 Cd1 125.83(13) . . . . ?
O18 C10 C11 C12 64.3(3) . . . . ?
O18 C10 C11 O19 -58.8(3) . . . . ?
O19 C11 C12 O1A -99.1(2) . . . . ?
O19 C11 C12 C13 16.6(2) . . . . ?
C19 N7 C23 C22 0.9(4) . . . . ?
C19 C20 C21 C22 -2.8(5) . . . . ?
C19 C20 C21 C24 177.3(3) . . . . ?
O20 C13 C14 N4 -88.4(2) . . . . ?
O20 C13 C14 O19 151.54(14) . . . . ?
C20 C21 C22 C23 2.2(5) . . . . ?
C20 C21 C24 C25 29.7(5) . . . . ?
C21 C22 C23 N7 -1.3(5) . . . . ?
C21 C24 C25 C1A -174.3(3) . . . . ?
C22 C21 C24 C25 -150.3(4) . . . . ?
C23 N7 C19 C20 -1.6(4) . . . . ?
C24 C21 C22 C23 -177.8(3) . . . . ?
C25 C1A C26 C27 -179.7(3) . . . . ?
C25 C1A C29 C28 177.8(3) . . . . ?
C26 C1A C25 C24 151.1(3) . . . . ?
C26 C1A C29 C28 -0.9(5) . . . . ?
C27 N8 C28 C29 -0.9(4) . . . . ?
C28 N8 C27 C26 -1.1(4) . . . . ?
C29 C1A C25 C24 -27.6(5) . . . . ?
C29 C1A C26 C27 -0.9(4) . . . . ?
C30 N9 C34 C33 1.5(4) . . . . ?
C30 C31 C32 C33 -2.7(4) . . . . ?
C30 C31 C32 C35 174.6(5) . . . . ?
C30 C31 C32 C42 -174.1(3) . . . . ?
C31 C32 C33 C34 4.3(4) . . . . ?
C31 C32 C35 C36 15.1(8) . . . . ?
C31 C32 C42 C43 -166.0(3) . . . . ?
C32 C33 C34 N9 -4.0(5) . . . . ?
C32 C35 C36 C37 178.8(4) . . . . ?
C32 C42 C43 C44 179.8(3) . . . . ?
C33 C32 C35 C36 -167.4(4) . . . . ?
C33 C32 C42 C43 27.9(7) . . . . ?
C34 N9 C30 C31 0.1(4) . . . . ?
C35 C32 C33 C34 -173.9(3) . . . . ?
C35 C36 C37 C38 -176.3(4) . . . . ?
C35 C36 C37 C41 8.3(6) . . . . ?
C36 C37 C38 C39 -175.6(3) . . . . ?
C36 C37 C41 C40 175.3(3) . . . . ?
C37 C38 C39 N10 0.0 . . . . ?
C38 C37 C41 C40 0.0 . . . . ?
C38 C39 N10 Cd2 175.86(18) . . . 1_554 ?
C38 C39 N10 C40 0.0 . . . . ?
C39 N10 C40 C41 0.0 . . . . ?
N10 C40 C41 C37 0.0 . . . . ?
C41 C37 C38 C39 0.0 . . . . ?
C42 C32 C33 C34 168.9(4) . . . . ?
C42 C43 C44 C45 -2.8(5) . . . . ?
C42 C43 C44 C48 177.7(3) . . . . ?
C43 C44 C45 C46 -179.5(2) . . . . ?
C43 C44 C48 C47 179.5(2) . . . . ?
C44 C45 C46 N11 0.0 . . . . ?
C45 C44 C48 C47 0.0 . . . . ?
C45 C46 N11 Cd2 176.10(15) . . . 1_554 ?
C45 C46 N11 C47 0.0 . . . . ?
C46 N11 C47 C48 0.0 . . . . ?
N11 C47 C48 C44 0.0 . . . . ?
C48 C44 C45 C46 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.982(7)
2 0.018(7)

