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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1a
_database_code_depnum_ccdc_archive 'CCDC 2073295'
loop_
_audit_author_name
_audit_author_address
'Sanjib Panda'
;PostDoc
India
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2021-03-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_vrf_PLAT341_1a                  
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01533 Ang. 
RESPONSE: It is developed due to weakly diffracting nature of the crystal.
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H36 Cu2 N8 O9'
_chemical_formula_sum            'C38 H36 Cu2 N8 O9'
_chemical_formula_weight         875.83
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOCu
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'

_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   16.2048(5)
_cell_length_b                   22.1257(6)
_cell_length_c                   22.3600(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8017.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    23306
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2290
_cell_measurement_theta_min      1.8860
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.042
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1359
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            78378
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.552
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  25.00   0.50   12.00    --  -20.00   0.00-180.00  270
  2  ω   -110.00  10.00   0.50   12.00    --  -20.00 -72.00-180.00  240
  3  ω    -69.00   4.00   0.50   12.00    --  -20.00 -72.00 -36.00  146
  4  ω    -59.00  -2.50   0.50   12.00    --  -20.00  72.00 108.00  113
  5  ω    -59.00 -28.50   0.50   12.00    --  -20.00  72.00 -36.00   61
  6  ω    -59.00 -28.50   0.50   12.00    --  -20.00  72.00-180.00   61
  7  ω   -110.00 -39.00   0.50   12.00    --  -20.00   0.00 -36.00  142
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0109003000
_diffrn_orient_matrix_UB_12      -0.0272470000
_diffrn_orient_matrix_UB_13      -0.0147113000
_diffrn_orient_matrix_UB_21      0.0365962000
_diffrn_orient_matrix_UB_22      -0.0016938000
_diffrn_orient_matrix_UB_23      0.0173587000
_diffrn_orient_matrix_UB_31      -0.0214298000
_diffrn_orient_matrix_UB_32      -0.0167906000
_diffrn_orient_matrix_UB_33      0.0220969000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.830
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                10829
_reflns_number_total             14111
_reflns_odcompleteness_completeness 94.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.15
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 
;
 Flack x determined using 3527 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         14111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+21.3485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1653
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O9(H,HA), O0AA(H0AA,H0AB)
2.b Ternary CH refined with riding coordinates:
 C2(HV), C16(HY), C40(H40), C54(H54)
2.c Aromatic/amide H refined with riding coordinates:
 C15(HB), C61(H61), C53(H53), C60(H60), C14(HC), C23(HD), C45(H45), C44(H44),
 C12(HE), C27(HF), C30(HG), C42(H42), C10(HH), C25(HI), C13(HJ), C9(HK),
 C46(H46), C58(H58), C28(HL), C59(H59), C47(H47), C29(HP), C63(H63), C68(H68),
 C50(H50), C56(H56), C7(HQ), C65(H65), C48(H48), C66(H66), C20(HR), C52(H52),
 C4(HS), C18(HT), C8(HU), C21(HW), C67(H67), C6(HX), C22(H3AA), C51(H51)
2.d Idealised Me refined as rotating group:
 C38(HM,HN,HO), C76(H76A,H76B,H76C), C36(HZ,H1AA,H2AA), C70(H70A,H70B,H70C),
 C72(H72A,H72B,H72C), C34(H4AA,H5AA,H6AA), C74(H74A,H74B,H74C), C32(H7AA,H8AA,
 H9AA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu3 Cu 0.40476(8) 0.31624(5) 0.90260(5) 0.0254(3) Uani 1 1 d . . . . .
Cu4 Cu 0.31074(8) 0.18279(5) 0.61787(5) 0.0246(3) Uani 1 1 d . . . . .
Cu1 Cu 0.79240(8) 0.19746(5) 0.60328(5) 0.0259(3) Uani 1 1 d . . . . .
Cu2 Cu 0.89096(8) 0.32838(5) 0.88529(6) 0.0262(3) Uani 1 1 d . . . . .
O3 O 0.7598(5) 0.1150(3) 0.5846(3) 0.0312(18) Uani 1 1 d . . . . .
O12 O 0.3086(5) 0.3254(3) 0.9563(3) 0.0315(17) Uani 1 1 d . . . . .
O17 O 0.2803(5) 0.0979(3) 0.5978(3) 0.0324(18) Uani 1 1 d . . . . .
O7 O 0.7975(5) 0.3338(3) 0.9414(3) 0.0312(18) Uani 1 1 d . . . . .
O10 O 0.4435(5) 0.3968(3) 0.9256(3) 0.0320(18) Uani 1 1 d . . . . .
O16 O 0.4525(5) 0.1464(3) 0.6443(3) 0.0309(18) Uani 1 1 d . . . . .
N12 N 0.5143(5) 0.3020(3) 0.7347(3) 0.0186(18) Uani 1 1 d . . . . .
O8 O 0.7485(5) 0.3793(3) 0.8604(3) 0.0329(19) Uani 1 1 d . . . . .
N11 N 0.3491(5) 0.1483(3) 0.8313(4) 0.0200(19) Uani 1 1 d . . . . .
O5 O 0.9313(5) 0.4071(3) 0.9141(3) 0.037(2) Uani 1 1 d . . . . .
N8 N 1.0140(5) 0.3059(3) 0.7255(3) 0.0194(18) Uani 1 1 d . . . . .
O15 O 0.4008(5) 0.1781(3) 0.5581(3) 0.0295(16) Uani 1 1 d . . . . .
N15 N 0.1830(5) 0.2086(3) 0.7750(4) 0.0225(19) Uani 1 1 d . . . . .
O9 O 0.7018(5) 0.2353(3) 0.5333(3) 0.0360(19) Uani 1 1 d . . . . .
H H 0.691632 0.209627 0.499715 0.054 Uiso 1 1 d GR . . . .
HA H 0.722439 0.269607 0.512787 0.054 Uiso 1 1 d GR . . . .
O13 O 0.2593(5) 0.3570(3) 0.8684(4) 0.039(2) Uani 1 1 d . . . . .
O2 O 0.9353(5) 0.1554(3) 0.6371(4) 0.039(2) Uani 1 1 d . . . . .
N3 N 0.6834(5) 0.2125(3) 0.7713(3) 0.0197(18) Uani 1 1 d . . . . .
O4 O 0.7206(5) 0.1253(4) 0.4878(3) 0.038(2) Uani 1 1 d . . . . .
O11 O 0.4825(5) 0.3779(4) 1.0205(4) 0.044(2) Uani 1 1 d . . . . .
N16 N 0.3511(5) 0.3565(3) 0.6776(4) 0.0207(19) Uani 1 1 d . . . . .
N7 N 0.8509(6) 0.1553(4) 0.8227(4) 0.027(2) Uani 1 1 d . . . . .
O18 O 0.2201(5) 0.1558(4) 0.5313(4) 0.043(2) Uani 1 1 d . . . . .
O1 O 0.8898(5) 0.1887(3) 0.5504(3) 0.0308(17) Uani 1 1 d . . . . .
N1 N 0.7309(5) 0.1913(4) 0.6810(3) 0.0211(18) Uani 1 1 d . . . . .
N4 N 0.8459(5) 0.3665(4) 0.6736(4) 0.0219(19) Uani 1 1 d . . . . .
O6 O 0.9789(6) 0.3425(4) 0.9797(4) 0.055(3) Uani 1 1 d . . . . .
N6 N 0.9623(5) 0.3305(4) 0.8127(4) 0.024(2) Uani 1 1 d . . . . .
N13 N 0.2372(5) 0.1832(4) 0.6887(3) 0.0248(19) Uani 1 1 d . . . . .
O0AA O 0.4972(5) 0.2716(3) 0.9686(3) 0.037(2) Uani 1 1 d . . . . .
H0AA H 0.474402 0.240611 0.988960 0.055 Uiso 1 1 d GR . . . .
H0AB H 0.511219 0.297042 0.998473 0.055 Uiso 1 1 d GR . . . .
N10 N 0.4658(5) 0.3231(4) 0.8251(3) 0.0233(19) Uani 1 1 d . . . . .
N9 N 0.3673(5) 0.2336(3) 0.8800(4) 0.0230(19) Uani 1 1 d . . . . .
N5 N 0.8668(5) 0.2422(4) 0.8691(4) 0.025(2) Uani 1 1 d . . . . .
C15 C 0.6675(7) 0.2380(4) 0.8273(4) 0.025(2) Uani 1 1 d . . . . .
HB H 0.696576 0.272888 0.840228 0.031 Uiso 1 1 calc R . . . .
N14 N 0.3333(5) 0.2697(4) 0.6323(4) 0.023(2) Uani 1 1 d . . . . .
C57 C 0.1369(6) 0.1580(5) 0.7539(5) 0.024(2) Uani 1 1 d . . . . .
N2 N 0.8257(5) 0.2812(4) 0.6243(4) 0.0223(19) Uani 1 1 d . . . . .
C11 C 0.6402(6) 0.1623(4) 0.7511(4) 0.023(2) Uani 1 1 d . . . . .
C61 C 0.1626(7) 0.2346(5) 0.8296(5) 0.028(3) Uani 1 1 d . . . . .
H61 H 0.191470 0.269315 0.843395 0.033 Uiso 1 1 calc R . . . .
C53 C 0.3443(7) 0.1031(5) 0.7873(5) 0.027(2) Uani 1 1 d . . . . .
H53 H 0.358492 0.111380 0.746858 0.033 Uiso 1 1 calc R . . . .
C60 C 0.1016(7) 0.2103(5) 0.8631(5) 0.033(3) Uani 1 1 d . . . . .
H60 H 0.088951 0.227837 0.900841 0.040 Uiso 1 1 calc R . . . .
C43 C 0.5589(6) 0.3527(4) 0.7567(5) 0.023(2) Uani 1 1 d . . . . .
C14 C 0.6104(7) 0.2121(5) 0.8623(5) 0.028(2) Uani 1 1 d . . . . .
HC H 0.600300 0.228326 0.900981 0.033 Uiso 1 1 calc R . . . .
C19 C 0.8329(7) 0.1459(4) 0.8836(5) 0.026(2) Uani 1 1 d . . . . .
C23 C 0.8472(7) 0.1087(5) 0.7807(5) 0.030(3) Uani 1 1 d . . . . .
HD H 0.859367 0.115683 0.739675 0.036 Uiso 1 1 calc R . . . .
C45 C 0.6341(7) 0.3559(5) 0.6635(5) 0.030(3) Uani 1 1 d . . . . .
H45 H 0.673259 0.374319 0.637641 0.035 Uiso 1 1 calc R . . . .
C44 C 0.6200(6) 0.3794(5) 0.7195(5) 0.030(3) Uani 1 1 d . . . . .
H44 H 0.650760 0.413242 0.733261 0.036 Uiso 1 1 calc R . . . .
C75 C 0.4589(6) 0.1551(4) 0.5872(5) 0.026(3) Uani 1 1 d . . . . .
C12 C 0.5779(7) 0.1356(5) 0.7885(5) 0.029(3) Uani 1 1 d . . . . .
HE H 0.547151 0.101487 0.775577 0.034 Uiso 1 1 calc R . . . .
C27 C 1.1242(7) 0.3789(5) 0.7113(5) 0.031(3) Uani 1 1 d . . . . .
HF H 1.155656 0.412216 0.725260 0.037 Uiso 1 1 calc R . . . .
C30 C 1.0327(6) 0.2785(5) 0.6705(4) 0.025(2) Uani 1 1 d . . . . .
HG H 1.002896 0.244025 0.657303 0.030 Uiso 1 1 calc R . . . .
C49 C 0.3293(6) 0.1372(4) 0.8910(5) 0.027(2) Uani 1 1 d . . . . .
C42 C 0.5279(6) 0.3635(4) 0.8124(4) 0.023(2) Uani 1 1 d . . . . .
H42 H 0.546378 0.394507 0.838606 0.027 Uiso 1 1 calc R . . . .
C10 C 0.6710(7) 0.1501(4) 0.6951(5) 0.028(3) Uani 1 1 d . . . . .
HH H 0.653295 0.117886 0.670067 0.033 Uiso 1 1 calc R . . . .
C25 C 1.0249(7) 0.3686(5) 0.8011(5) 0.027(2) Uani 1 1 d . . . . .
HI H 1.042088 0.400484 0.826685 0.032 Uiso 1 1 calc R . . . .
C64 C 0.3718(6) 0.3660(4) 0.6168(4) 0.025(2) Uani 1 1 d . . . . .
C13 C 0.5647(7) 0.1609(5) 0.8429(5) 0.028(3) Uani 1 1 d . . . . .
HJ H 0.524076 0.144025 0.868599 0.034 Uiso 1 1 calc R . . . .
C9 C 0.8532(6) 0.4128(4) 0.7157(5) 0.025(2) Uani 1 1 d . . . . .
HK H 0.838623 0.405241 0.756214 0.030 Uiso 1 1 calc R . . . .
C46 C 0.5892(7) 0.3029(5) 0.6441(4) 0.027(2) Uani 1 1 d . . . . .
H46 H 0.600930 0.285687 0.606160 0.033 Uiso 1 1 calc R . . . .
C58 C 0.0719(6) 0.1346(5) 0.7884(5) 0.029(3) Uani 1 1 d . . . . .
H58 H 0.039535 0.101925 0.773863 0.034 Uiso 1 1 calc R . . . .
C28 C 1.1410(7) 0.3535(5) 0.6555(5) 0.033(3) Uani 1 1 d . . . . .
HL H 1.182698 0.370024 0.630474 0.040 Uiso 1 1 calc R . . . .
C38 C 0.6639(7) 0.3787(6) 0.9477(5) 0.042(3) Uani 1 1 d . . . . .
HM H 0.617643 0.355539 0.931144 0.063 Uiso 1 1 calc GR . . . .
HN H 0.652250 0.422007 0.944085 0.063 Uiso 1 1 calc GR . . . .
HO H 0.671127 0.368256 0.989980 0.063 Uiso 1 1 calc GR . . . .
C17 C 0.8731(6) 0.2149(4) 0.8164(4) 0.020(2) Uani 1 1 d . . . . .
C59 C 0.0557(7) 0.1594(5) 0.8434(5) 0.031(3) Uani 1 1 d . . . . .
H59 H 0.014069 0.142523 0.868194 0.038 Uiso 1 1 calc R . . . .
C47 C 0.5306(6) 0.2775(5) 0.6792(4) 0.024(2) Uani 1 1 d . . . . .
H47 H 0.501000 0.243049 0.665719 0.029 Uiso 1 1 calc R . . . .
C76 C 0.5368(8) 0.1398(5) 0.5548(6) 0.043(3) Uani 1 1 d . . . . .
H76A H 0.576859 0.172552 0.560036 0.065 Uiso 1 1 calc GR . . . .
H76B H 0.524994 0.134553 0.512121 0.065 Uiso 1 1 calc GR . . . .
H76C H 0.559709 0.102185 0.570974 0.065 Uiso 1 1 calc GR . . . .
C37 C 0.7424(7) 0.3636(5) 0.9134(5) 0.028(3) Uani 1 1 d . . . . .
C29 C 1.0940(7) 0.3021(5) 0.6368(5) 0.032(3) Uani 1 1 d . . . . .
HP H 1.106274 0.283873 0.599383 0.038 Uiso 1 1 calc R . . . .
C63 C 0.3612(6) 0.3105(4) 0.5895(5) 0.027(2) Uani 1 1 d . . . . .
H63 H 0.371146 0.301793 0.548578 0.032 Uiso 1 1 calc R . . . .
C68 C 0.3557(7) 0.4047(4) 0.7193(5) 0.026(2) Uani 1 1 d . . . . .
H68 H 0.340656 0.398649 0.759894 0.031 Uiso 1 1 calc R . . . .
C26 C 1.0604(7) 0.3549(4) 0.7470(5) 0.025(2) Uani 1 1 d . . . . .
C50 C 0.3042(7) 0.0777(5) 0.9080(5) 0.033(3) Uani 1 1 d . . . . .
H50 H 0.292356 0.068459 0.948555 0.040 Uiso 1 1 calc R . . . .
C56 C 0.1727(7) 0.1442(4) 0.6991(5) 0.027(2) Uani 1 1 d . . . . .
H56 H 0.155384 0.112857 0.672938 0.032 Uiso 1 1 calc R . . . .
C39 C 0.3716(6) 0.2074(4) 0.8267(4) 0.020(2) Uani 1 1 d . . . . .
C62 C 0.3287(6) 0.2989(4) 0.6840(4) 0.019(2) Uani 1 1 d . . . . .
C69 C 0.4674(7) 0.4114(5) 0.9789(5) 0.033(3) Uani 1 1 d . . . . .
C71 C 0.2509(7) 0.3479(5) 0.9237(6) 0.032(3) Uani 1 1 d . . . . .
C7 C 0.9052(9) 0.4803(5) 0.6386(6) 0.048(4) Uani 1 1 d . . . . .
HQ H 0.925884 0.518938 0.627608 0.058 Uiso 1 1 calc R . . . .
C31 C 0.9454(8) 0.1636(5) 0.5809(5) 0.034(3) Uani 1 1 d . . . . .
C5 C 0.8679(6) 0.3771(5) 0.6122(5) 0.029(3) Uani 1 1 d . . . . .
C33 C 0.7449(7) 0.0949(5) 0.5323(5) 0.035(3) Uani 1 1 d . . . . .
C65 C 0.3983(8) 0.4234(4) 0.5982(5) 0.036(3) Uani 1 1 d . . . . .
H65 H 0.412429 0.430255 0.557552 0.043 Uiso 1 1 calc R . . . .
C48 C 0.3412(7) 0.1913(5) 0.9203(5) 0.031(3) Uani 1 1 d . . . . .
H48 H 0.332619 0.198066 0.961783 0.037 Uiso 1 1 calc R . . . .
C35 C 0.9682(8) 0.3960(5) 0.9637(6) 0.039(3) Uani 1 1 d . . . . .
C24 C 0.9556(6) 0.2924(4) 0.7660(4) 0.018(2) Uani 1 1 d . . . . .
C66 C 0.4036(8) 0.4692(5) 0.6388(5) 0.042(3) Uani 1 1 d . . . . .
H66 H 0.421983 0.507924 0.626246 0.050 Uiso 1 1 calc R . . . .
C20 C 0.8103(8) 0.0869(5) 0.9019(5) 0.040(3) Uani 1 1 d . . . . .
HR H 0.797596 0.079053 0.942663 0.048 Uiso 1 1 calc R . . . .
C55 C 0.2438(6) 0.2211(4) 0.7338(4) 0.022(2) Uani 1 1 d . . . . .
C73 C 0.2373(7) 0.1045(5) 0.5502(5) 0.033(3) Uani 1 1 d . . . . .
C52 C 0.3193(8) 0.0480(5) 0.8039(5) 0.038(3) Uani 1 1 d . . . . .
H52 H 0.315705 0.016895 0.774701 0.045 Uiso 1 1 calc R . . . .
C4 C 0.8541(7) 0.3244(5) 0.5837(5) 0.029(2) Uani 1 1 d . . . . .
HS H 0.862458 0.317648 0.542135 0.035 Uiso 1 1 calc R . . . .
C18 C 0.8425(6) 0.2004(4) 0.9110(5) 0.027(2) Uani 1 1 d . . . . .
HT H 0.833800 0.208223 0.952314 0.032 Uiso 1 1 calc R . . . .
C3 C 0.8220(6) 0.3078(4) 0.6774(4) 0.023(2) Uani 1 1 d . . . . .
C8 C 0.8805(8) 0.4675(5) 0.6999(6) 0.041(3) Uani 1 1 d . . . . .
HU H 0.883796 0.498579 0.729089 0.049 Uiso 1 1 calc R . . . .
C2 C 0.8048(6) 0.2758(4) 0.7348(4) 0.018(2) Uani 1 1 d . . . . .
HV H 0.785703 0.306097 0.764891 0.022 Uiso 1 1 calc R . . . .
C21 C 0.8069(9) 0.0417(5) 0.8614(6) 0.051(4) Uani 1 1 d . . . . .
HW H 0.791921 0.002018 0.873297 0.062 Uiso 1 1 calc R . . . .
C1 C 0.7397(7) 0.2289(4) 0.7279(4) 0.025(2) Uani 1 1 d . . . . .
C67 C 0.3819(8) 0.4594(5) 0.7002(5) 0.037(3) Uani 1 1 d . . . . .
H67 H 0.385911 0.491867 0.727824 0.044 Uiso 1 1 calc R . . . .
C6 C 0.8977(8) 0.4349(5) 0.5973(5) 0.042(3) Uani 1 1 d . . . . .
HX H 0.913168 0.442709 0.557056 0.050 Uiso 1 1 calc R . . . .
C16 C 0.8891(7) 0.2459(4) 0.7583(4) 0.022(2) Uani 1 1 d . . . . .
HY H 0.908010 0.215260 0.728496 0.026 Uiso 1 1 calc R . . . .
C41 C 0.4587(6) 0.2869(4) 0.7776(5) 0.023(2) Uani 1 1 d . . . . .
C36 C 0.9970(8) 0.4501(6) 0.9976(6) 0.053(4) Uani 1 1 d . . . . .
HZ H 1.000960 0.484753 0.970509 0.079 Uiso 1 1 calc GR . . . .
H1AA H 1.051338 0.441817 1.015056 0.079 Uiso 1 1 calc GR . . . .
H2AA H 0.957619 0.459214 1.029646 0.079 Uiso 1 1 calc GR . . . .
C70 C 0.4756(9) 0.4791(5) 0.9887(6) 0.059(4) Uani 1 1 d . . . . .
H70A H 0.526201 0.493655 0.969488 0.088 Uiso 1 1 calc GR . . . .
H70B H 0.477976 0.487624 1.031660 0.088 Uiso 1 1 calc GR . . . .
H70C H 0.427828 0.499786 0.971189 0.088 Uiso 1 1 calc GR . . . .
C72 C 0.1719(8) 0.3608(7) 0.9528(7) 0.060(4) Uani 1 1 d . . . . .
H72A H 0.131312 0.330093 0.941148 0.091 Uiso 1 1 calc GR . . . .
H72B H 0.152320 0.400763 0.940437 0.091 Uiso 1 1 calc GR . . . .
H72C H 0.179172 0.360041 0.996295 0.091 Uiso 1 1 calc GR . . . .
C22 C 0.8260(9) 0.0544(5) 0.8002(6) 0.047(4) Uani 1 1 d . . . . .
H3AA H 0.823280 0.022248 0.772207 0.056 Uiso 1 1 calc R . . . .
C40 C 0.3924(6) 0.2388(4) 0.7688(4) 0.019(2) Uani 1 1 d . . . . .
H40 H 0.413232 0.208066 0.739742 0.023 Uiso 1 1 calc R . . . .
C34 C 0.7557(9) 0.0277(5) 0.5256(6) 0.049(4) Uani 1 1 d . . . . .
H4AA H 0.807172 0.015262 0.545098 0.074 Uiso 1 1 calc GR . . . .
H5AA H 0.757964 0.017316 0.483078 0.074 Uiso 1 1 calc GR . . . .
H6AA H 0.709085 0.006883 0.544405 0.074 Uiso 1 1 calc GR . . . .
C51 C 0.2976(8) 0.0347(5) 0.8651(5) 0.041(3) Uani 1 1 d . . . . .
H51 H 0.278503 -0.004504 0.875470 0.049 Uiso 1 1 calc R . . . .
C74 C 0.2140(9) 0.0484(6) 0.5166(6) 0.057(4) Uani 1 1 d . . . . .
H74A H 0.263898 0.029179 0.500737 0.086 Uiso 1 1 calc GR . . . .
H74B H 0.177129 0.059020 0.483527 0.086 Uiso 1 1 calc GR . . . .
H74C H 0.185799 0.020300 0.543652 0.086 Uiso 1 1 calc GR . . . .
C32 C 1.0253(8) 0.1464(7) 0.5520(7) 0.060(4) Uani 1 1 d . . . . .
H7AA H 1.071056 0.165891 0.573240 0.089 Uiso 1 1 calc GR . . . .
H8AA H 1.025157 0.159551 0.510180 0.089 Uiso 1 1 calc GR . . . .
H9AA H 1.032166 0.102393 0.553742 0.089 Uiso 1 1 calc GR . . . .
C54 C 0.3096(6) 0.2687(4) 0.7422(4) 0.019(2) Uani 1 1 d . . . . .
H54 H 0.288917 0.299724 0.770998 0.023 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu3 O12 1.978(7) . ?
Cu3 O10 1.958(7) . ?
Cu3 O0AA 2.323(8) . ?
Cu3 N10 2.000(8) . ?
Cu3 N9 1.992(8) . ?
Cu4 O17 1.994(7) . ?
Cu4 O15 1.981(7) . ?
Cu4 N13 1.982(8) . ?
Cu4 N14 1.983(8) . ?
Cu1 O3 1.945(7) . ?
Cu1 O9 2.304(8) . ?
Cu1 O1 1.982(7) . ?
Cu1 N1 2.007(8) . ?
Cu1 N2 1.986(8) . ?
Cu2 O7 1.971(7) . ?
Cu2 O5 1.968(7) . ?
Cu2 N6 1.993(8) . ?
Cu2 N5 1.979(8) . ?
O3 C33 1.274(13) . ?
O12 C71 1.286(14) . ?
O17 C73 1.279(13) . ?
O7 C37 1.274(13) . ?
O10 C69 1.295(13) . ?
O16 C75 1.294(13) . ?
N12 C43 1.423(12) . ?
N12 C47 1.378(12) . ?
N12 C41 1.358(12) . ?
O8 C37 1.240(12) . ?
N11 C53 1.406(13) . ?
N11 C49 1.396(13) . ?
N11 C39 1.361(12) . ?
O5 C35 1.284(14) . ?
N8 C30 1.404(12) . ?
N8 C26 1.404(12) . ?
N8 C24 1.344(12) . ?
O15 C75 1.252(12) . ?
N15 C57 1.426(12) . ?
N15 C61 1.391(12) . ?
N15 C55 1.376(12) . ?
O13 C71 1.259(14) . ?
O2 C31 1.281(13) . ?
N3 C15 1.396(12) . ?
N3 C11 1.388(12) . ?
N3 C1 1.380(13) . ?
O4 C33 1.265(14) . ?
O11 C69 1.214(13) . ?
N16 C64 1.416(13) . ?
N16 C68 1.417(12) . ?
N16 C62 1.333(12) . ?
N7 C19 1.407(13) . ?
N7 C23 1.396(13) . ?
N7 C17 1.376(12) . ?
O18 C73 1.244(13) . ?
O1 C31 1.259(13) . ?
N1 C10 1.370(12) . ?
N1 C1 1.348(12) . ?
N4 C9 1.397(13) . ?
N4 C5 1.437(13) . ?
N4 C3 1.357(12) . ?
O6 C35 1.247(13) . ?
N6 C25 1.343(13) . ?
N6 C24 1.348(12) . ?
N13 C56 1.374(13) . ?
N13 C55 1.318(12) . ?
N10 C42 1.376(12) . ?
N10 C41 1.335(12) . ?
N9 C39 1.327(12) . ?
N9 C48 1.366(12) . ?
N5 C17 1.329(13) . ?
N5 C18 1.374(12) . ?
C15 C14 1.342(14) . ?
N14 C63 1.392(12) . ?
N14 C62 1.327(12) . ?
C57 C58 1.405(14) . ?
C57 C56 1.390(14) . ?
N2 C4 1.398(13) . ?
N2 C3 1.327(12) . ?
C11 C12 1.438(14) . ?
C11 C10 1.374(14) . ?
C61 C60 1.352(14) . ?
C53 C52 1.336(14) . ?
C60 C59 1.420(15) . ?
C43 C44 1.422(14) . ?
C43 C42 1.365(14) . ?
C14 C13 1.421(14) . ?
C19 C20 1.418(13) . ?
C19 C18 1.361(14) . ?
C23 C22 1.323(15) . ?
C45 C44 1.377(15) . ?
C45 C46 1.446(14) . ?
C75 C76 1.495(15) . ?
C12 C13 1.356(15) . ?
C27 C28 1.395(15) . ?
C27 C26 1.409(15) . ?
C30 C29 1.351(14) . ?
C49 C50 1.429(13) . ?
C49 C48 1.378(14) . ?
C25 C26 1.373(14) . ?
C64 C63 1.381(14) . ?
C64 C65 1.404(13) . ?
C9 C8 1.338(14) . ?
C46 C47 1.353(14) . ?
C58 C59 1.371(15) . ?
C28 C29 1.433(15) . ?
C38 C37 1.522(16) . ?
C17 C16 1.491(13) . ?
C68 C67 1.352(14) . ?
C50 C51 1.353(15) . ?
C39 C40 1.508(12) . ?
C62 C54 1.494(13) . ?
C69 C70 1.519(16) . ?
C71 C72 1.464(17) . ?
C7 C8 1.455(16) . ?
C7 C6 1.371(16) . ?
C31 C32 1.496(17) . ?
C5 C4 1.347(14) . ?
C5 C6 1.408(14) . ?
C33 C34 1.504(15) . ?
C65 C66 1.362(15) . ?
C35 C36 1.493(17) . ?
C24 C16 1.499(14) . ?
C66 C67 1.434(15) . ?
C20 C21 1.350(16) . ?
C55 C54 1.509(13) . ?
C73 C74 1.499(15) . ?
C52 C51 1.445(16) . ?
C3 C2 1.491(13) . ?
C2 C1 1.486(14) . ?
C2 C16 1.606(15) . ?
C21 C22 1.429(17) . ?
C41 C40 1.526(13) . ?
C40 C54 1.610(14) . ?

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
O12 Cu3 O0AA 99.6(3) . . ?
O12 Cu3 N10 155.2(3) . . ?
O12 Cu3 N9 90.5(3) . . ?
O10 Cu3 O12 90.0(3) . . ?
O10 Cu3 O0AA 90.8(3) . . ?
O10 Cu3 N10 90.0(3) . . ?
O10 Cu3 N9 178.9(4) . . ?
N10 Cu3 O0AA 105.3(3) . . ?
N9 Cu3 O0AA 88.1(3) . . ?
N9 Cu3 N10 90.0(3) . . ?
O15 Cu4 O17 88.9(3) . . ?
O15 Cu4 N13 169.1(3) . . ?
O15 Cu4 N14 91.4(3) . . ?
N13 Cu4 O17 92.0(3) . . ?
N13 Cu4 N14 88.6(3) . . ?
N14 Cu4 O17 174.7(3) . . ?
O3 Cu1 O9 91.3(3) . . ?
O3 Cu1 O1 89.8(3) . . ?
O3 Cu1 N1 89.3(3) . . ?
O3 Cu1 N2 178.7(3) . . ?
O1 Cu1 O9 97.9(3) . . ?
O1 Cu1 N1 154.8(3) . . ?
O1 Cu1 N2 90.9(3) . . ?
N1 Cu1 O9 107.2(3) . . ?
N2 Cu1 O9 89.7(3) . . ?
N2 Cu1 N1 89.6(3) . . ?
O7 Cu2 N6 164.3(3) . . ?
O7 Cu2 N5 91.3(3) . . ?
O5 Cu2 O7 89.6(3) . . ?
O5 Cu2 N6 93.0(3) . . ?
O5 Cu2 N5 167.8(3) . . ?
N5 Cu2 N6 89.4(3) . . ?
C33 O3 Cu1 125.2(7) . . ?
C71 O12 Cu3 105.6(7) . . ?
C73 O17 Cu4 102.4(7) . . ?
C37 O7 Cu2 104.9(6) . . ?
C69 O10 Cu3 124.5(7) . . ?
C47 N12 C43 121.6(8) . . ?
C41 N12 C43 106.6(8) . . ?
C41 N12 C47 131.8(8) . . ?
C49 N11 C53 122.2(8) . . ?
C39 N11 C53 130.3(9) . . ?
C39 N11 C49 107.6(8) . . ?
C35 O5 Cu2 105.6(7) . . ?
C30 N8 C26 121.2(8) . . ?
C24 N8 C30 130.2(8) . . ?
C24 N8 C26 108.5(8) . . ?
C75 O15 Cu4 103.0(6) . . ?
C61 N15 C57 119.4(9) . . ?
C55 N15 C57 108.2(8) . . ?
C55 N15 C61 132.4(9) . . ?
C11 N3 C15 121.4(9) . . ?
C1 N3 C15 130.2(8) . . ?
C1 N3 C11 108.4(8) . . ?
C64 N16 C68 120.4(8) . . ?
C62 N16 C64 108.0(8) . . ?
C62 N16 C68 131.5(9) . . ?
C23 N7 C19 122.3(9) . . ?
C17 N7 C19 107.1(8) . . ?
C17 N7 C23 130.5(10) . . ?
C31 O1 Cu1 106.9(7) . . ?
C10 N1 Cu1 126.7(6) . . ?
C1 N1 Cu1 125.4(7) . . ?
C1 N1 C10 107.8(8) . . ?
C9 N4 C5 120.3(8) . . ?
C3 N4 C9 133.0(9) . . ?
C3 N4 C5 106.7(8) . . ?
C25 N6 Cu2 127.6(7) . . ?
C25 N6 C24 107.7(8) . . ?
C24 N6 Cu2 124.7(7) . . ?
C56 N13 Cu4 126.1(7) . . ?
C55 N13 Cu4 124.5(7) . . ?
C55 N13 C56 109.4(8) . . ?
C42 N10 Cu3 126.1(6) . . ?
C41 N10 Cu3 127.0(7) . . ?
C41 N10 C42 106.7(8) . . ?
C39 N9 Cu3 127.8(7) . . ?
C39 N9 C48 108.0(8) . . ?
C48 N9 Cu3 123.8(7) . . ?
C17 N5 Cu2 125.8(7) . . ?
C17 N5 C18 108.7(8) . . ?
C18 N5 Cu2 125.5(7) . . ?
C14 C15 N3 118.6(9) . . ?
C63 N14 Cu4 125.3(7) . . ?
C62 N14 Cu4 127.2(7) . . ?
C62 N14 C63 107.5(8) . . ?
C58 C57 N15 120.0(9) . . ?
C56 C57 N15 104.2(9) . . ?
C56 C57 C58 135.8(10) . . ?
C4 N2 Cu1 125.0(7) . . ?
C3 N2 Cu1 127.9(7) . . ?
C3 N2 C4 107.1(8) . . ?
N3 C11 C12 119.6(9) . . ?
C10 C11 N3 105.8(9) . . ?
C10 C11 C12 134.7(9) . . ?
C60 C61 N15 119.7(10) . . ?
C52 C53 N11 118.1(10) . . ?
C61 C60 C59 121.7(10) . . ?
C44 C43 N12 118.6(9) . . ?
C42 C43 N12 105.6(8) . . ?
C42 C43 C44 135.8(10) . . ?
C15 C14 C13 121.4(10) . . ?
N7 C19 C20 117.9(9) . . ?
C18 C19 N7 106.4(8) . . ?
C18 C19 C20 135.7(10) . . ?
C22 C23 N7 117.2(11) . . ?
C44 C45 C46 119.7(10) . . ?
C45 C44 C43 119.4(10) . . ?
O16 C75 C76 120.7(10) . . ?
O15 C75 O16 120.8(10) . . ?
O15 C75 C76 118.4(11) . . ?
C13 C12 C11 117.6(10) . . ?
C28 C27 C26 120.0(10) . . ?
C29 C30 N8 118.7(9) . . ?
N11 C49 C50 118.8(9) . . ?
C48 C49 N11 105.7(8) . . ?
C48 C49 C50 135.6(10) . . ?
C43 C42 N10 110.1(8) . . ?
N1 C10 C11 109.7(8) . . ?
N6 C25 C26 110.4(9) . . ?
C63 C64 N16 105.3(8) . . ?
C63 C64 C65 135.3(10) . . ?
C65 C64 N16 119.4(9) . . ?
C12 C13 C14 121.4(10) . . ?
C8 C9 N4 120.8(10) . . ?
C47 C46 C45 121.1(10) . . ?
C59 C58 C57 119.2(10) . . ?
C27 C28 C29 118.4(10) . . ?
N7 C17 C16 125.3(9) . . ?
N5 C17 N7 108.9(9) . . ?
N5 C17 C16 125.2(8) . . ?
C58 C59 C60 119.8(10) . . ?
C46 C47 N12 119.5(9) . . ?
O7 C37 C38 116.8(10) . . ?
O8 C37 O7 124.0(11) . . ?
O8 C37 C38 119.1(11) . . ?
C30 C29 C28 122.4(10) . . ?
C64 C63 N14 108.3(9) . . ?
C67 C68 N16 118.9(10) . . ?
N8 C26 C27 119.2(9) . . ?
C25 C26 N8 104.3(9) . . ?
C25 C26 C27 136.4(10) . . ?
C51 C50 C49 118.8(10) . . ?
N13 C56 C57 109.2(9) . . ?
N11 C39 C40 124.5(9) . . ?
N9 C39 N11 109.8(8) . . ?
N9 C39 C40 125.5(8) . . ?
N16 C62 C54 125.3(9) . . ?
N14 C62 N16 110.9(9) . . ?
N14 C62 C54 123.4(9) . . ?
O10 C69 C70 113.9(10) . . ?
O11 C69 O10 127.8(11) . . ?
O11 C69 C70 118.3(11) . . ?
O12 C71 C72 117.3(11) . . ?
O13 C71 O12 122.6(11) . . ?
O13 C71 C72 120.0(12) . . ?
C6 C7 C8 117.8(11) . . ?
O2 C31 C32 119.9(12) . . ?
O1 C31 O2 120.1(11) . . ?
O1 C31 C32 119.9(11) . . ?
C4 C5 N4 105.7(9) . . ?
C4 C5 C6 137.0(11) . . ?
C6 C5 N4 117.3(10) . . ?
O3 C33 C34 114.5(11) . . ?
O4 C33 O3 126.6(10) . . ?
O4 C33 C34 118.9(11) . . ?
C66 C65 C64 119.7(10) . . ?
N9 C48 C49 109.0(9) . . ?
O5 C35 C36 115.6(10) . . ?
O6 C35 O5 119.6(12) . . ?
O6 C35 C36 124.8(13) . . ?
N8 C24 N6 109.0(8) . . ?
N8 C24 C16 125.6(8) . . ?
N6 C24 C16 125.2(9) . . ?
C65 C66 C67 120.7(10) . . ?
C21 C20 C19 119.9(11) . . ?
N15 C55 C54 124.3(8) . . ?
N13 C55 N15 109.0(8) . . ?
N13 C55 C54 126.6(9) . . ?
O17 C73 C74 117.3(11) . . ?
O18 C73 O17 120.6(10) . . ?
O18 C73 C74 121.9(11) . . ?
C53 C52 C51 121.5(10) . . ?
C5 C4 N2 109.7(9) . . ?
C19 C18 N5 108.8(9) . . ?
N4 C3 C2 124.3(9) . . ?
N2 C3 N4 110.8(9) . . ?
N2 C3 C2 124.5(9) . . ?
C9 C8 C7 121.2(11) . . ?
C3 C2 C16 108.6(8) . . ?
C1 C2 C3 112.1(8) . . ?
C1 C2 C16 110.5(7) . . ?
C20 C21 C22 119.2(11) . . ?
N3 C1 C2 125.5(8) . . ?
N1 C1 N3 108.3(8) . . ?
N1 C1 C2 125.9(9) . . ?
C68 C67 C66 121.0(10) . . ?
C7 C6 C5 122.5(11) . . ?
C17 C16 C24 110.0(8) . . ?
C17 C16 C2 109.1(8) . . ?
C24 C16 C2 111.5(7) . . ?
N12 C41 C40 123.2(9) . . ?
N10 C41 N12 111.1(8) . . ?
N10 C41 C40 125.5(9) . . ?
C23 C22 C21 123.5(11) . . ?
C39 C40 C41 111.7(8) . . ?
C39 C40 C54 108.8(8) . . ?
C41 C40 C54 110.4(7) . . ?
C50 C51 C52 120.6(10) . . ?
C62 C54 C55 110.6(8) . . ?
C62 C54 C40 109.5(8) . . ?
C55 C54 C40 110.4(7) . . ?

_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 0.455 -0.007 0.167 179.3 84.6 ?
2 -0.797 0.007 0.667 179.3 84.5 ?
3 0.343 0.493 0.333 179.3 85.4 ?
4 -0.134 0.507 0.833 179.3 85.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.943
_oxdiff_exptl_absorpt_empirical_full_min 0.544
####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 2073296'
loop_
_audit_author_name
_audit_author_address
'Sanjib Panda'
;postdoc
India
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2021-10-11
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H34 N8 O8 Zn2, 2(H2 O)'
_chemical_formula_sum            'C38 H38 N8 O10 Zn2'
_chemical_formula_weight         897.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.9786(4)
_cell_length_b                   10.6986(4)
_cell_length_c                   11.1021(6)
_cell_angle_alpha                63.830(5)
_cell_angle_beta                 87.600(4)
_cell_angle_gamma                75.968(4)
_cell_volume                     925.98(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5051
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.0500
_cell_measurement_theta_min      2.1970
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.791
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6301
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.943
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  25.00   0.50    8.00    --  -20.00   0.00  36.00  270
  2  ω   -110.00  10.00   0.50    8.00    --  -20.00 -72.00  36.00  240
  3  ω    -64.50  19.00   0.50    8.00    --  -20.00 -72.00-180.00  167
  4  ω    -34.00 -18.50   0.50    8.00    --  -20.00 -72.00-108.00   31
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2805
_reflns_number_total             3217
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3217
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.060
_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)+(0.0515P)²+0.3773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1017
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C16) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.0005 and sigma for
terminal atoms of 0.0005
3.a Free rotating group:
 O5(H5A,H5B)
3.b Ternary CH refined with riding coordinates:
 C2(H2)
3.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C6(H6), C14(H14), C4(H4), C15(H15), C13(H13), C7(H7),
 C8(H8), C9(H9)
3.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.36394(4) 0.70218(3) 0.68345(3) 0.02610(15) Uani 1 1 d . . . . .
O3 O 0.1747(3) 0.8880(2) 0.6864(2) 0.0364(5) Uani 1 1 d . . . . .
O1 O 0.5574(3) 0.7643(2) 0.7637(2) 0.0391(6) Uani 1 1 d . . . . .
N3 N 0.1714(3) 0.5933(2) 0.4154(2) 0.0219(5) Uani 1 1 d . . . . .
N4 N 0.5430(3) 0.2680(2) 0.7706(2) 0.0238(5) Uani 1 1 d . . . . .
O2 O 0.5224(3) 0.7985(2) 0.5576(2) 0.0342(5) Uani 1 1 d . U . . .
O4 O 0.2296(3) 0.6696(2) 0.8436(2) 0.0370(6) Uani 1 1 d . . . . .
N2 N 0.4809(3) 0.4868(3) 0.7552(2) 0.0250(6) Uani 1 1 d . . . . .
N1 N 0.2436(3) 0.6879(2) 0.5363(2) 0.0238(5) Uani 1 1 d . . . . .
C5 C 0.5848(4) 0.2567(3) 0.8957(3) 0.0294(7) Uani 1 1 d . . . . .
C11 C 0.0546(3) 0.7162(3) 0.3955(3) 0.0254(6) Uani 1 1 d . . . . .
C10 C 0.1034(3) 0.7729(3) 0.4710(3) 0.0267(7) Uani 1 1 d . . . . .
H10 H 0.048856 0.857594 0.477095 0.032 Uiso 1 1 calc R U . . .
C1 C 0.2832(3) 0.5804(3) 0.5021(3) 0.0217(6) Uani 1 1 d . . . . .
C12 C -0.0806(4) 0.7494(3) 0.3121(3) 0.0328(7) Uani 1 1 d . . . . .
H12 H -0.162602 0.830823 0.297803 0.039 Uiso 1 1 calc R U . . .
C16 C 0.5970(3) 0.8076(3) 0.6460(3) 0.0276(7) Uani 1 1 d . U . . .
C18 C 0.1490(4) 0.7986(3) 0.7964(3) 0.0318(7) Uani 1 1 d . . . . .
C6 C 0.6539(4) 0.1195(3) 0.9992(3) 0.0375(8) Uani 1 1 d . . . . .
H6 H 0.682590 0.108850 1.085295 0.045 Uiso 1 1 calc R U . . .
C3 C 0.4798(3) 0.4088(3) 0.6894(3) 0.0203(6) Uani 1 1 d . . . . .
C14 C 0.0326(4) 0.5418(3) 0.2749(3) 0.0348(8) Uani 1 1 d . . . . .
H14 H 0.024443 0.483387 0.232470 0.042 Uiso 1 1 calc R U . . .
C4 C 0.5453(4) 0.3941(3) 0.8820(3) 0.0300(7) Uani 1 1 d . . . . .
H4 H 0.560356 0.421103 0.950569 0.036 Uiso 1 1 calc R U . . .
C15 C 0.1598(4) 0.5081(3) 0.3536(3) 0.0285(7) Uani 1 1 d . . . . .
H15 H 0.241038 0.426611 0.366654 0.034 Uiso 1 1 calc R U . . .
C13 C -0.0903(4) 0.6638(3) 0.2539(3) 0.0351(8) Uani 1 1 d . . . . .
H13 H -0.179751 0.685097 0.198619 0.042 Uiso 1 1 calc R U . . .
C2 C 0.4337(3) 0.4684(3) 0.5431(3) 0.0205(6) Uani 1 1 d . . . . .
H2 H 0.421585 0.387551 0.525068 0.025 Uiso 1 1 calc R U . . .
C7 C 0.6789(4) 0.0038(4) 0.9747(3) 0.0438(9) Uani 1 1 d . . . . .
H7 H 0.727397 -0.088562 1.043381 0.053 Uiso 1 1 calc R U . . .
C19 C 0.0254(4) 0.8374(4) 0.8776(4) 0.0466(9) Uani 1 1 d . . . . .
H19A H -0.048078 0.778136 0.894260 0.070 Uiso 1 1 calc R U . . .
H19B H -0.028275 0.939183 0.828011 0.070 Uiso 1 1 calc R U . . .
H19C H 0.071618 0.820216 0.963653 0.070 Uiso 1 1 calc R U . . .
C8 C 0.6333(4) 0.0187(3) 0.8468(3) 0.0391(8) Uani 1 1 d . . . . .
H8 H 0.650971 -0.064342 0.831792 0.047 Uiso 1 1 calc R U . . .
C9 C 0.5658(4) 0.1479(3) 0.7469(3) 0.0283(7) Uani 1 1 d . . . . .
H9 H 0.534559 0.156900 0.662123 0.034 Uiso 1 1 calc R U . . .
C17 C 0.7337(4) 0.8696(4) 0.6059(3) 0.0366(8) Uani 1 1 d . . . . .
H17A H 0.823971 0.801785 0.665922 0.055 Uiso 1 1 calc R U . . .
H17B H 0.713573 0.960446 0.612555 0.055 Uiso 1 1 calc R U . . .
H17C H 0.753236 0.887084 0.513003 0.055 Uiso 1 1 calc R U . . .
O5 O 0.2023(4) 0.3835(3) 1.0206(3) 0.0807(11) Uani 1 1 d G . . . .
H5A H 0.182353 0.476954 0.981165 0.121 Uiso 1 1 d G U . . .
H5B H 0.279724 0.356823 1.078472 0.121 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
Zn1 O3 2.293(2) . y
Zn1 O1 2.338(2) . y
Zn1 O2 2.077(2) . y
Zn1 O4 2.053(2) . y
Zn1 N2 2.079(2) . y
Zn1 N1 2.075(2) . y
O3 C18 1.230(4) . ?
O1 C16 1.247(4) . ?
N3 C11 1.404(3) . ?
N3 C1 1.360(3) . ?
N3 C15 1.384(4) . ?
N4 C5 1.400(3) . ?
N4 C3 1.354(3) . ?
N4 C9 1.388(4) . ?
O2 C16 1.262(4) . ?
O4 C18 1.270(4) . ?
N2 C3 1.331(3) . ?
N2 C4 1.363(4) . ?
N1 C10 1.370(3) . ?
N1 C1 1.330(3) . ?
C5 C6 1.411(4) . ?
C5 C4 1.365(4) . ?
C11 C10 1.367(4) . ?
C11 C12 1.432(4) . ?
C10 H10 0.9500 . ?
C1 C2 1.502(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.354(5) . ?
C16 C17 1.494(5) . ?
C18 C19 1.496(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.347(5) . ?
C3 C2 1.494(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.343(4) . ?
C14 C13 1.424(4) . ?
C4 H4 0.9500 . ?
C15 H15 0.9500 . ?
C13 H13 0.9500 . ?
C2 C2 1.585(6) 2_666 ?
C2 H2 1.0000 . ?
C7 H7 0.9500 . ?
C7 C8 1.424(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.344(4) . ?
C9 H9 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O5 H5A 0.8701 . ?
O5 H5B 0.8701 . ?

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
O3 Zn1 O1 93.30(8) . . y
O2 Zn1 O3 105.37(8) . . y
O2 Zn1 O1 58.70(8) . . y
O2 Zn1 N2 100.10(9) . . y
O4 Zn1 O3 59.32(8) . . y
O4 Zn1 O1 97.38(9) . . y
O4 Zn1 O2 152.51(9) . . y
O4 Zn1 N2 94.75(9) . . y
O4 Zn1 N1 107.44(9) . . y
N2 Zn1 O3 153.71(9) . . y
N2 Zn1 O1 94.40(9) . . y
N1 Zn1 O3 93.59(8) . . y
N1 Zn1 O1 154.27(9) . . y
N1 Zn1 O2 95.57(9) . . y
N1 Zn1 N2 90.28(9) . . y
C18 O3 Zn1 85.58(18) . . ?
C16 O1 Zn1 84.69(19) . . ?
C1 N3 C11 107.4(2) . . ?
C1 N3 C15 131.0(2) . . ?
C15 N3 C11 121.6(2) . . ?
C3 N4 C5 107.5(2) . . ?
C3 N4 C9 130.8(2) . . ?
C9 N4 C5 121.7(2) . . ?
C16 O2 Zn1 96.31(19) . . ?
C18 O4 Zn1 95.6(2) . . ?
C3 N2 Zn1 123.84(18) . . ?
C3 N2 C4 107.2(2) . . ?
C4 N2 Zn1 127.87(19) . . ?
C10 N1 Zn1 127.43(19) . . ?
C1 N1 Zn1 124.09(18) . . ?
C1 N1 C10 108.0(2) . . ?
N4 C5 C6 118.7(3) . . ?
C4 C5 N4 105.4(2) . . ?
C4 C5 C6 135.9(3) . . ?
N3 C11 C12 118.1(3) . . ?
C10 C11 N3 105.9(2) . . ?
C10 C11 C12 136.0(3) . . ?
N1 C10 H10 125.5 . . ?
C11 C10 N1 109.1(2) . . ?
C11 C10 H10 125.5 . . ?
N3 C1 C2 124.6(2) . . ?
N1 C1 N3 109.7(2) . . ?
N1 C1 C2 125.5(2) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
O1 C16 Zn1 66.12(18) . . ?
O1 C16 O2 120.3(3) . . ?
O1 C16 C17 121.5(3) . . ?
O2 C16 Zn1 54.18(16) . . ?
O2 C16 C17 118.2(3) . . ?
C17 C16 Zn1 172.3(2) . . ?
O3 C18 Zn1 65.25(17) . . ?
O3 C18 O4 119.5(3) . . ?
O3 C18 C19 121.9(3) . . ?
O4 C18 Zn1 54.28(15) . . ?
O4 C18 C19 118.6(3) . . ?
C19 C18 Zn1 172.9(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.3(3) . . ?
C7 C6 H6 120.4 . . ?
N4 C3 C2 124.4(2) . . ?
N2 C3 N4 110.1(2) . . ?
N2 C3 C2 125.2(2) . . ?
C15 C14 H14 119.4 . . ?
C15 C14 C13 121.1(3) . . ?
C13 C14 H14 119.4 . . ?
N2 C4 C5 109.8(3) . . ?
N2 C4 H4 125.1 . . ?
C5 C4 H4 125.1 . . ?
N3 C15 H15 120.3 . . ?
C14 C15 N3 119.4(3) . . ?
C14 C15 H15 120.3 . . ?
C12 C13 C14 120.5(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C1 C2 C2 110.9(3) . 2_666 ?
C1 C2 H2 108.0 . . ?
C3 C2 C1 112.2(2) . . ?
C3 C2 C2 109.5(3) . 2_666 ?
C3 C2 H2 108.0 . . ?
C2 C2 H2 108.0 2_666 . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.3 . . ?
N4 C9 H9 120.8 . . ?
C8 C9 N4 118.3(3) . . ?
C8 C9 H9 120.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H5A O5 H5B 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
O5 H5A O4 0.87 2.09 2.882(4) 151.7 . yes
O5 H5B O1 0.87 2.04 2.886(4) 162.3 2_667 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
Zn1 O3 C18 O4 0.2(3) . . . . ?
Zn1 O3 C18 C19 179.9(3) . . . . ?
Zn1 O1 C16 O2 0.8(3) . . . . ?
Zn1 O1 C16 C17 -178.5(3) . . . . ?
Zn1 O2 C16 O1 -0.9(3) . . . . ?
Zn1 O2 C16 C17 178.4(2) . . . . ?
Zn1 O4 C18 O3 -0.3(3) . . . . ?
Zn1 O4 C18 C19 -180.0(3) . . . . ?
Zn1 N2 C3 N4 -169.35(19) . . . . ?
Zn1 N2 C3 C2 17.5(4) . . . . ?
Zn1 N2 C4 C5 168.3(2) . . . . ?
Zn1 N1 C10 C11 -171.7(2) . . . . ?
Zn1 N1 C1 N3 172.47(18) . . . . ?
Zn1 N1 C1 C2 -12.2(4) . . . . ?
N3 C11 C10 N1 -0.7(3) . . . . ?
N3 C11 C12 C13 -1.1(5) . . . . ?
N3 C1 C2 C3 -139.5(3) . . . . ?
N3 C1 C2 C2 97.7(4) . . . 2_666 ?
N4 C5 C6 C7 0.5(5) . . . . ?
N4 C5 C4 N2 0.5(4) . . . . ?
N4 C3 C2 C1 139.0(3) . . . . ?
N4 C3 C2 C2 -97.4(3) . . . 2_666 ?
N2 C3 C2 C1 -48.8(4) . . . . ?
N2 C3 C2 C2 74.7(4) . . . 2_666 ?
N1 C1 C2 C3 45.8(4) . . . . ?
N1 C1 C2 C2 -76.9(4) . . . 2_666 ?
C5 N4 C3 N2 0.7(3) . . . . ?
C5 N4 C3 C2 173.9(3) . . . . ?
C5 N4 C9 C8 -1.6(5) . . . . ?
C5 C6 C7 C8 -1.3(6) . . . . ?
C11 N3 C1 N1 -0.4(3) . . . . ?
C11 N3 C1 C2 -175.8(3) . . . . ?
C11 N3 C15 C14 -1.4(4) . . . . ?
C11 C12 C13 C14 -0.1(5) . . . . ?
C10 N1 C1 N3 0.0(3) . . . . ?
C10 N1 C1 C2 175.3(3) . . . . ?
C10 C11 C12 C13 -178.2(4) . . . . ?
C1 N3 C11 C10 0.7(3) . . . . ?
C1 N3 C11 C12 -177.2(3) . . . . ?
C1 N3 C15 C14 177.4(3) . . . . ?
C1 N1 C10 C11 0.5(3) . . . . ?
C12 C11 C10 N1 176.6(3) . . . . ?
C6 C5 C4 N2 179.5(4) . . . . ?
C6 C7 C8 C9 0.7(6) . . . . ?
C3 N4 C5 C6 -180.0(3) . . . . ?
C3 N4 C5 C4 -0.7(3) . . . . ?
C3 N4 C9 C8 179.6(3) . . . . ?
C3 N2 C4 C5 0.0(4) . . . . ?
C4 N2 C3 N4 -0.4(3) . . . . ?
C4 N2 C3 C2 -173.6(3) . . . . ?
C4 C5 C6 C7 -178.5(4) . . . . ?
C15 N3 C11 C10 179.8(3) . . . . ?
C15 N3 C11 C12 1.9(4) . . . . ?
C15 N3 C1 N1 -179.4(3) . . . . ?
C15 N3 C1 C2 5.2(5) . . . . ?
C15 C14 C13 C12 0.7(5) . . . . ?
C13 C14 C15 N3 0.1(5) . . . . ?
C7 C8 C9 N4 0.8(5) . . . . ?
C9 N4 C5 C6 1.0(4) . . . . ?
C9 N4 C5 C4 -179.8(3) . . . . ?
C9 N4 C3 N2 179.7(3) . . . . ?
C9 N4 C3 C2 -7.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# 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_3-h
_database_code_depnum_ccdc_archive 'CCDC 2073299'
loop_
_audit_author_name
_audit_author_address
'Sanjib Panda'
;postdoc
India
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2021-10-11
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H28 N4 O4 Ru, F6 P1'
_chemical_formula_sum            'C26 H28 F6 N4 O4 P Ru'
_chemical_formula_weight         706.56
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.8784(3)
_cell_length_b                   12.9044(5)
_cell_length_c                   14.3059(6)
_cell_angle_alpha                72.540(4)
_cell_angle_beta                 85.511(3)
_cell_angle_gamma                86.024(3)
_cell_volume                     1381.55(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5454
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.0950
_cell_measurement_theta_min      2.5340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.018
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.1041
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11178
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.539
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  70.00   0.50    8.00    --  -20.00   0.00 -36.00  266
  2  ω    -60.00  19.00   0.50    8.00    --  -20.00 -72.00 108.00  158
  3  ω    -59.00   4.50   0.50    8.00    --  -20.00  72.00  36.00  127
  4  ω    -69.00  19.00   0.50    8.00    --  -20.00 -72.00-108.00  176
  5  ω   -101.00 -42.50   0.50    8.00    --  -20.00 -72.00-180.00  117
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3704
_reflns_number_total             4827
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         4827
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.049
_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)+(0.0374P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1141
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-F1 \\sim P1A-F1A
 with sigma of 0.02
 F12-F2 \\sim F12A-F2A
 with sigma of 0.04
 F3-F5 \\sim F3A-F5A
 with sigma of 0.04
 P1-F3 \\sim P1A-F3A
 with sigma of 0.02
 F2-F4 \\sim F2A-F4A
 with sigma of 0.04
 P1-F12 \\sim P1A-F12A
 with sigma of 0.02
 F3-F4 \\sim F3A-F4A
 with sigma of 0.04
 P1-F5 \\sim P1A-F5A
 with sigma of 0.02
 F5-F2 \\sim F5A-F2A
 with sigma of 0.04
 P1-F2 \\sim P1A-F2A
 with sigma of 0.02
 F3-F12 \\sim F3A-F12A
 with sigma of 0.04
 P1-F4 \\sim P1A-F4A
 with sigma of 0.02
 F3-F2 \\sim F3A-F2A
 with sigma of 0.04
 F1-F3 \\sim F1A-F3A
 with sigma of 0.04
 F12-F5 \\sim F12A-F5A
 with sigma of 0.04
 F1-F12 \\sim F1A-F12A
 with sigma of 0.04
 F12-F4 \\sim F12A-F4A
 with sigma of 0.04
 F1-F5 \\sim F1A-F5A
 with sigma of 0.04
 F5-F4 \\sim F5A-F4A
 with sigma of 0.04
 F1-F2 \\sim F1A-F2A
 with sigma of 0.04
 F1-F4 \\sim F1A-F4A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
P1 \\sim P1A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
4. Rigid body (RIGU) restrains
 F5, P1, F1, F3, F12, F2, F4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F4A, P1A, F1A, F3A, F12A, F5A, F2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(P1A)=Sof(F1A)=Sof(F3A)=Sof(F12A)=Sof(F5A)=Sof(F2A)=Sof(F4A)=1-FVAR(1)
 Sof(P1)=Sof(F1)=Sof(F3)=Sof(F12)=Sof(F5)=Sof(F2)=Sof(F4)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C2(H2)
6.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C4(H4), C10(H10), C15(H15), C24(H24), C6(H6), C7(H7),
 C12(H12), C14(H14), C13(H13), C19(H19)
6.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C21(H21A,H21B,H21C), C16(H16A,H16B,H16C), C22(H22A,H22B,
 H22C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.41730(4) 0.85165(3) 0.25440(3) 0.02197(15) Uani 1 1 d . . . . .
P1 P 0.8494(5) 0.2704(3) 0.2760(3) 0.0411(7) Uani 0.838(13) 1 d D U P A 1
O4 O 0.6515(4) 0.8900(3) 0.1936(2) 0.0259(8) Uani 1 1 d . . . . .
O2 O 0.1843(4) 0.8181(3) 0.3165(2) 0.0251(8) Uani 1 1 d . . . . .
O1 O 0.4427(4) 0.9608(3) 0.3257(2) 0.0247(8) Uani 1 1 d . . . . .
O3 O 0.3093(4) 0.9717(3) 0.1472(2) 0.0243(8) Uani 1 1 d . . . . .
F1 F 0.6854(7) 0.3115(7) 0.3311(5) 0.0569(14) Uani 0.838(13) 1 d D . P A 1
N4 N 0.6678(4) 0.5799(3) 0.4410(3) 0.0203(9) Uani 1 1 d . . . . .
N3 N 0.4156(4) 0.5819(3) 0.1485(3) 0.0212(9) Uani 1 1 d . . . . .
N1 N 0.3930(4) 0.7361(3) 0.1839(3) 0.0221(9) Uani 1 1 d . . . . .
N2 N 0.5255(4) 0.7297(3) 0.3634(3) 0.0209(9) Uani 1 1 d . . . . .
C5 C 0.6246(5) 0.6398(4) 0.5086(3) 0.0225(11) Uani 1 1 d . . . . .
F3 F 0.8132(8) 0.1493(5) 0.3363(5) 0.0743(17) Uani 0.838(13) 1 d D . P A 1
C9 C 0.7581(6) 0.4795(4) 0.4672(4) 0.0293(12) Uani 1 1 d . . . . .
H9 H 0.781602 0.440323 0.422416 0.035 Uiso 1 1 calc R U . . .
C1 C 0.4804(6) 0.6419(4) 0.1999(3) 0.0220(11) Uani 1 1 d . . . . .
C8 C 0.8100(6) 0.4412(5) 0.5589(4) 0.0335(13) Uani 1 1 d . . . . .
H8 H 0.868872 0.373901 0.577805 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5374(6) 0.7305(4) 0.4584(3) 0.0255(12) Uani 1 1 d . . . . .
H4 H 0.492120 0.785286 0.484312 0.031 Uiso 1 1 calc R U . . .
C2 C 0.6290(5) 0.6045(4) 0.2621(3) 0.0237(11) Uani 1 1 d . . . . .
H2 H 0.632911 0.524783 0.282412 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2791(6) 0.6420(4) 0.0978(3) 0.0251(12) Uani 1 1 d . . . . .
C26 C 0.8692(6) 1.0122(5) 0.1297(4) 0.0380(14) Uani 1 1 d . . . . .
H26A H 0.899672 1.043591 0.178595 0.057 Uiso 1 1 calc R U . . .
H26B H 0.890120 1.062418 0.065622 0.057 Uiso 1 1 calc R U . . .
H26C H 0.936484 0.946003 0.134776 0.057 Uiso 1 1 calc R U . . .
F12 F 1.0122(9) 0.2326(5) 0.2207(5) 0.0798(19) Uani 0.838(13) 1 d D . P A 1
C21 C -0.0838(6) 0.8511(5) 0.3868(4) 0.0376(14) Uani 1 1 d . . . . .
H21A H -0.127454 0.820407 0.340678 0.056 Uiso 1 1 calc R U . . .
H21B H -0.154212 0.913736 0.390444 0.056 Uiso 1 1 calc R U . . .
H21C H -0.084262 0.798078 0.450315 0.056 Uiso 1 1 calc R U . . .
C25 C 0.6844(6) 0.9881(5) 0.1453(4) 0.0309(13) Uani 1 1 d . . . . .
C10 C 0.2658(5) 0.7382(4) 0.1220(3) 0.0260(12) Uani 1 1 d . . . . .
H10 H 0.184949 0.794729 0.100392 0.031 Uiso 1 1 calc R U . . .
C16 C 0.7995(6) 0.6389(5) 0.2068(4) 0.0337(14) Uani 1 1 d . . . . .
H16A H 0.813626 0.612545 0.150486 0.051 Uiso 1 1 calc R U . . .
H16B H 0.890483 0.608983 0.249285 0.051 Uiso 1 1 calc R U . . .
H16C H 0.801557 0.716809 0.185817 0.051 Uiso 1 1 calc R U . . .
F5 F 0.8784(8) 0.3952(4) 0.2161(5) 0.0748(18) Uani 0.838(13) 1 d D . P A 1
C15 C 0.4573(6) 0.4767(5) 0.1467(4) 0.0310(13) Uani 1 1 d . . . . .
H15 H 0.547831 0.437015 0.181045 0.037 Uiso 1 1 calc R U . . .
F2 F 0.9646(8) 0.2804(7) 0.3582(6) 0.092(2) Uani 0.838(13) 1 d D . P A 1
C24 C 0.5637(6) 1.0696(5) 0.1036(4) 0.0335(13) Uani 1 1 d . . . . .
H24 H 0.603972 1.138500 0.073226 0.040 Uiso 1 1 calc R U . . .
C3 C 0.6043(5) 0.6380(4) 0.3542(3) 0.0222(11) Uani 1 1 d . . . . .
C6 C 0.6874(6) 0.5957(4) 0.6042(3) 0.0267(12) Uani 1 1 d . . . . .
H6 H 0.665778 0.633065 0.650595 0.032 Uiso 1 1 calc R U . . .
C7 C 0.7777(6) 0.5002(5) 0.6270(4) 0.0335(14) Uani 1 1 d . . . . .
H7 H 0.819740 0.472689 0.689088 0.040 Uiso 1 1 calc R U . . .
F4 F 0.7331(10) 0.2630(5) 0.1930(4) 0.0732(19) Uani 0.838(13) 1 d D . P A 1
C12 C 0.1863(6) 0.5960(5) 0.0415(4) 0.0341(14) Uani 1 1 d . . . . .
H12 H 0.097648 0.635735 0.005387 0.041 Uiso 1 1 calc R U . . .
C14 C 0.3648(7) 0.4325(5) 0.0945(4) 0.0388(15) Uani 1 1 d . . . . .
H14 H 0.390657 0.361428 0.093505 0.047 Uiso 1 1 calc R U . . .
C22 C 0.2799(6) 1.1518(5) 0.0437(4) 0.0356(13) Uani 1 1 d . . . . .
H22A H 0.218948 1.128017 -0.001094 0.053 Uiso 1 1 calc R U . . .
H22B H 0.351190 1.209614 0.007394 0.053 Uiso 1 1 calc R U . . .
H22C H 0.200098 1.177522 0.086964 0.053 Uiso 1 1 calc R U . . .
C18 C 0.3173(6) 1.0100(5) 0.3590(4) 0.0330(13) Uani 1 1 d . . . . .
C13 C 0.2282(6) 0.4934(5) 0.0409(4) 0.0396(16) Uani 1 1 d . . . . .
H13 H 0.166516 0.461752 0.004757 0.048 Uiso 1 1 calc R U . . .
C19 C 0.1495(6) 0.9760(5) 0.3714(4) 0.0352(13) Uani 1 1 d . . . . .
H19 H 0.066970 1.019667 0.393486 0.042 Uiso 1 1 calc R U . . .
C17 C 0.3604(7) 1.1046(5) 0.3893(4) 0.0494(17) Uani 1 1 d . . . . .
H17A H 0.389907 1.080483 0.456597 0.074 Uiso 1 1 calc R U . . .
H17B H 0.263999 1.155476 0.382601 0.074 Uiso 1 1 calc R U . . .
H17C H 0.455381 1.139230 0.348513 0.074 Uiso 1 1 calc R U . . .
C23 C 0.3877(6) 1.0590(5) 0.1024(3) 0.0303(13) Uani 1 1 d . . . . .
C20 C 0.0933(6) 0.8839(5) 0.3541(4) 0.0303(13) Uani 1 1 d . . . . .
P1A P 0.885(2) 0.2799(17) 0.2844(13) 0.0417(9) Uani 0.162(13) 1 d D U P A 2
F1A F 0.694(3) 0.315(3) 0.315(3) 0.051(4) Uani 0.162(13) 1 d D . P A 2
F3A F 0.840(4) 0.1562(19) 0.308(3) 0.062(5) Uani 0.162(13) 1 d D . P A 2
F12A F 1.072(3) 0.249(2) 0.252(2) 0.053(4) Uani 0.162(13) 1 d D . P A 2
F5A F 0.937(3) 0.4029(17) 0.257(2) 0.059(5) Uani 0.162(13) 1 d D . P A 2
F2A F 0.927(4) 0.260(3) 0.3944(16) 0.069(5) Uani 0.162(13) 1 d D . P A 2
F4A F 0.826(4) 0.298(3) 0.1781(14) 0.057(5) Uani 0.162(13) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O4 2.006(3) . y
Ru1 O2 1.992(3) . y
Ru1 O1 1.999(3) . y
Ru1 O3 2.018(3) . y
Ru1 N1 2.062(4) . y
Ru1 N2 2.045(4) . y
P1 F1 1.603(4) . ?
P1 F3 1.575(5) . ?
P1 F12 1.580(5) . ?
P1 F5 1.604(5) . ?
P1 F2 1.580(5) . ?
P1 F4 1.584(4) . ?
O4 C25 1.281(6) . ?
O2 C20 1.287(6) . ?
O1 C18 1.276(6) . ?
O3 C23 1.289(6) . ?
N4 C5 1.417(6) . ?
N4 C9 1.396(6) . ?
N4 C3 1.355(6) . ?
N3 C1 1.362(5) . ?
N3 C11 1.398(6) . ?
N3 C15 1.382(6) . ?
N1 C1 1.322(6) . ?
N1 C10 1.381(5) . ?
N2 C4 1.374(5) . ?
N2 C3 1.335(6) . ?
C5 C4 1.349(7) . ?
C5 C6 1.428(6) . ?
C9 H9 0.9300 . ?
C9 C8 1.341(7) . ?
C1 C2 1.491(6) . ?
C8 H8 0.9300 . ?
C8 C7 1.406(7) . ?
C4 H4 0.9300 . ?
C2 H2 0.9800 . ?
C2 C16 1.527(6) . ?
C2 C3 1.502(6) . ?
C11 C10 1.380(7) . ?
C11 C12 1.405(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C25 1.495(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C20 1.485(6) . ?
C25 C24 1.393(7) . ?
C10 H10 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C14 1.346(6) . ?
C24 H24 0.9300 . ?
C24 C23 1.405(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.343(7) . ?
C7 H7 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.345(8) . ?
C14 H14 0.9300 . ?
C14 C13 1.419(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C23 1.493(7) . ?
C18 C19 1.403(7) . ?
C18 C17 1.481(7) . ?
C13 H13 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.390(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
P1A F1A 1.606(15) . ?
P1A F3A 1.587(15) . ?
P1A F12A 1.572(15) . ?
P1A F5A 1.593(16) . ?
P1A F2A 1.576(15) . ?
P1A F4A 1.570(15) . ?

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
O4 Ru1 O3 91.35(13) . . y
O4 Ru1 N1 94.24(13) . . y
O4 Ru1 N2 88.96(14) . . y
O2 Ru1 O4 177.99(13) . . y
O2 Ru1 O1 92.12(12) . . y
O2 Ru1 O3 88.15(13) . . y
O2 Ru1 N1 87.73(13) . . y
O2 Ru1 N2 91.54(14) . . y
O1 Ru1 O4 85.92(12) . . y
O1 Ru1 O3 88.29(13) . . y
O1 Ru1 N1 178.59(15) . . y
O1 Ru1 N2 91.75(14) . . y
O3 Ru1 N1 93.11(14) . . y
O3 Ru1 N2 179.69(14) . . y
N2 Ru1 N1 86.85(15) . . y
F1 P1 F5 87.9(3) . . ?
F3 P1 F1 89.7(4) . . ?
F3 P1 F12 91.5(3) . . ?
F3 P1 F5 177.6(3) . . ?
F3 P1 F2 90.7(4) . . ?
F3 P1 F4 90.4(3) . . ?
F12 P1 F1 178.7(4) . . ?
F12 P1 F5 90.8(3) . . ?
F12 P1 F2 89.8(3) . . ?
F12 P1 F4 90.7(3) . . ?
F2 P1 F1 90.0(3) . . ?
F2 P1 F5 89.9(3) . . ?
F2 P1 F4 178.8(4) . . ?
F4 P1 F1 89.4(3) . . ?
F4 P1 F5 89.0(3) . . ?
C25 O4 Ru1 121.1(3) . . ?
C20 O2 Ru1 122.3(3) . . ?
C18 O1 Ru1 123.8(3) . . ?
C23 O3 Ru1 121.4(3) . . ?
C9 N4 C5 122.3(4) . . ?
C3 N4 C5 107.3(4) . . ?
C3 N4 C9 130.5(4) . . ?
C1 N3 C11 108.4(4) . . ?
C1 N3 C15 130.4(4) . . ?
C15 N3 C11 121.0(4) . . ?
C1 N1 Ru1 126.0(3) . . ?
C1 N1 C10 108.6(4) . . ?
C10 N1 Ru1 124.9(3) . . ?
C4 N2 Ru1 125.7(3) . . ?
C3 N2 Ru1 126.6(3) . . ?
C3 N2 C4 107.7(4) . . ?
N4 C5 C6 116.7(5) . . ?
C4 C5 N4 105.8(4) . . ?
C4 C5 C6 137.4(5) . . ?
N4 C9 H9 120.9 . . ?
C8 C9 N4 118.2(5) . . ?
C8 C9 H9 120.9 . . ?
N3 C1 C2 123.7(4) . . ?
N1 C1 N3 109.2(4) . . ?
N1 C1 C2 127.0(4) . . ?
C9 C8 H8 119.2 . . ?
C9 C8 C7 121.6(5) . . ?
C7 C8 H8 119.2 . . ?
N2 C4 H4 125.2 . . ?
C5 C4 N2 109.6(4) . . ?
C5 C4 H4 125.2 . . ?
C1 C2 H2 106.7 . . ?
C1 C2 C16 113.3(4) . . ?
C1 C2 C3 111.2(4) . . ?
C16 C2 H2 106.7 . . ?
C3 C2 H2 106.7 . . ?
C3 C2 C16 111.9(4) . . ?
N3 C11 C12 119.5(5) . . ?
C10 C11 N3 105.4(4) . . ?
C10 C11 C12 135.0(5) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
O4 C25 C26 115.5(5) . . ?
O4 C25 C24 125.2(4) . . ?
C24 C25 C26 119.2(5) . . ?
N1 C10 H10 125.8 . . ?
C11 C10 N1 108.4(4) . . ?
C11 C10 H10 125.8 . . ?
C2 C16 H16A 109.5 . . ?
C2 C16 H16B 109.5 . . ?
C2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C15 H15 120.5 . . ?
C14 C15 N3 118.9(5) . . ?
C14 C15 H15 120.5 . . ?
C25 C24 H24 116.5 . . ?
C25 C24 C23 127.0(5) . . ?
C23 C24 H24 116.5 . . ?
N4 C3 C2 124.0(5) . . ?
N2 C3 N4 109.6(4) . . ?
N2 C3 C2 126.4(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.9(5) . . ?
C7 C6 H6 120.0 . . ?
C8 C7 H7 119.4 . . ?
C6 C7 C8 121.3(5) . . ?
C6 C7 H7 119.4 . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.6(5) . . ?
C13 C12 H12 120.7 . . ?
C15 C14 H14 119.7 . . ?
C15 C14 C13 120.6(5) . . ?
C13 C14 H14 119.7 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
O1 C18 C19 123.6(5) . . ?
O1 C18 C17 115.5(4) . . ?
C19 C18 C17 120.8(5) . . ?
C12 C13 C14 121.3(5) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C18 C19 H19 116.5 . . ?
C20 C19 C18 127.0(5) . . ?
C20 C19 H19 116.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C23 C24 124.5(5) . . ?
O3 C23 C22 115.7(4) . . ?
C24 C23 C22 119.8(5) . . ?
O2 C20 C21 114.7(5) . . ?
O2 C20 C19 126.0(4) . . ?
C19 C20 C21 119.2(5) . . ?
F3A P1A F1A 92.6(15) . . ?
F3A P1A F5A 176.8(16) . . ?
F12A P1A F1A 178.4(18) . . ?
F12A P1A F3A 89.0(14) . . ?
F12A P1A F5A 88.2(13) . . ?
F12A P1A F2A 93.2(13) . . ?
F5A P1A F1A 90.3(15) . . ?
F2A P1A F1A 87.3(15) . . ?
F2A P1A F3A 90.4(15) . . ?
F2A P1A F5A 91.2(14) . . ?
F4A P1A F1A 88.3(14) . . ?
F4A P1A F3A 87.6(14) . . ?
F4A P1A F12A 91.3(12) . . ?
F4A P1A F5A 91.0(13) . . ?
F4A P1A F2A 175.1(16) . . ?

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
Ru1 O4 C25 C26 162.5(3) . . . . ?
Ru1 O4 C25 C24 -20.7(7) . . . . ?
Ru1 O2 C20 C21 173.4(3) . . . . ?
Ru1 O2 C20 C19 -10.9(7) . . . . ?
Ru1 O1 C18 C19 16.1(7) . . . . ?
Ru1 O1 C18 C17 -166.8(3) . . . . ?
Ru1 O3 C23 C24 16.8(6) . . . . ?
Ru1 O3 C23 C22 -165.2(3) . . . . ?
Ru1 N1 C1 N3 172.7(3) . . . . ?
Ru1 N1 C1 C2 -8.3(7) . . . . ?
Ru1 N1 C10 C11 -173.2(3) . . . . ?
Ru1 N2 C4 C5 -176.5(3) . . . . ?
Ru1 N2 C3 N4 176.6(3) . . . . ?
Ru1 N2 C3 C2 -0.6(6) . . . . ?
O4 C25 C24 C23 -3.2(9) . . . . ?
O1 C18 C19 C20 2.8(9) . . . . ?
N4 C5 C4 N2 -0.3(5) . . . . ?
N4 C5 C6 C7 -2.1(7) . . . . ?
N4 C9 C8 C7 -1.0(7) . . . . ?
N3 C1 C2 C16 91.5(6) . . . . ?
N3 C1 C2 C3 -141.5(4) . . . . ?
N3 C11 C10 N1 1.1(5) . . . . ?
N3 C11 C12 C13 2.3(7) . . . . ?
N3 C15 C14 C13 0.9(7) . . . . ?
N1 C1 C2 C16 -87.4(6) . . . . ?
N1 C1 C2 C3 39.6(7) . . . . ?
C5 N4 C9 C8 -2.3(6) . . . . ?
C5 N4 C3 N2 0.2(5) . . . . ?
C5 N4 C3 C2 177.4(4) . . . . ?
C5 C6 C7 C8 -1.0(7) . . . . ?
C9 N4 C5 C4 -179.3(4) . . . . ?
C9 N4 C5 C6 3.8(6) . . . . ?
C9 N4 C3 N2 179.5(4) . . . . ?
C9 N4 C3 C2 -3.3(7) . . . . ?
C9 C8 C7 C6 2.7(8) . . . . ?
C1 N3 C11 C10 -0.5(5) . . . . ?
C1 N3 C11 C12 -177.9(4) . . . . ?
C1 N3 C15 C14 175.2(4) . . . . ?
C1 N1 C10 C11 -1.3(5) . . . . ?
C1 C2 C3 N4 148.6(4) . . . . ?
C1 C2 C3 N2 -34.7(7) . . . . ?
C4 N2 C3 N4 -0.4(5) . . . . ?
C4 N2 C3 C2 -177.5(4) . . . . ?
C4 C5 C6 C7 -177.6(5) . . . . ?
C11 N3 C1 N1 -0.3(5) . . . . ?
C11 N3 C1 C2 -179.3(4) . . . . ?
C11 N3 C15 C14 0.5(7) . . . . ?
C11 C12 C13 C14 -1.0(8) . . . . ?
C26 C25 C24 C23 173.4(5) . . . . ?
C25 C24 C23 O3 5.4(8) . . . . ?
C25 C24 C23 C22 -172.5(5) . . . . ?
C10 N1 C1 N3 1.0(5) . . . . ?
C10 N1 C1 C2 180.0(4) . . . . ?
C10 C11 C12 C13 -174.0(5) . . . . ?
C16 C2 C3 N4 -83.6(6) . . . . ?
C16 C2 C3 N2 93.1(5) . . . . ?
C15 N3 C1 N1 -175.5(4) . . . . ?
C15 N3 C1 C2 5.5(7) . . . . ?
C15 N3 C11 C10 175.2(4) . . . . ?
C15 N3 C11 C12 -2.1(6) . . . . ?
C15 C14 C13 C12 -0.7(8) . . . . ?
C3 N4 C5 C4 0.1(5) . . . . ?
C3 N4 C5 C6 -176.8(4) . . . . ?
C3 N4 C9 C8 178.4(4) . . . . ?
C3 N2 C4 C5 0.4(5) . . . . ?
C6 C5 C4 N2 175.5(5) . . . . ?
C12 C11 C10 N1 177.8(5) . . . . ?
C18 C19 C20 O2 -5.6(9) . . . . ?
C18 C19 C20 C21 170.0(5) . . . . ?
C17 C18 C19 C20 -174.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# 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. 
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#######################################################################

data_1c
_database_code_depnum_ccdc_archive 'CCDC 2073297'
loop_
_audit_author_name
_audit_author_address
'Sanjib Panda'
;PostDoc
India
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2021-03-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_vrf_PLAT341_1c                  
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01596 Ang. 
RESPONSE: It is developed due to weakly diffracting nature of the crystal.
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H44 Cu2 N4 O8'
_chemical_formula_sum            'C46 H44 Cu2 N4 O8'
_chemical_formula_weight         907.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOCu
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'

_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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   22.943(4)
_cell_length_b                   8.4666(11)
_cell_length_c                   23.193(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.08(2)
_cell_angle_gamma                90
_cell_volume                     4174.7(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1954
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.4420
_cell_measurement_theta_min      1.9440
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.866
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic bluish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.031
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1586
_diffrn_reflns_av_unetI/netI     0.2670
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8995
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.916
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   1.00    8.00    --  -20.00   0.00 -36.00  180
  2  ω    -87.00 -32.00   1.00    8.00    --  -20.00 -72.00 -36.00   55
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0331145000
_diffrn_orient_matrix_UB_12      -0.0015910000
_diffrn_orient_matrix_UB_13      -0.0159607000
_diffrn_orient_matrix_UB_21      -0.0033946000
_diffrn_orient_matrix_UB_22      -0.0333392000
_diffrn_orient_matrix_UB_23      0.0266228000
_diffrn_orient_matrix_UB_31      -0.0021600000
_diffrn_orient_matrix_UB_32      0.0767884000
_diffrn_orient_matrix_UB_33      0.0112695000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1611
_reflns_number_total             3648
_reflns_odcompleteness_completeness 88.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.93
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3648
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.2161
_refine_ls_R_factor_gt           0.0996
_refine_ls_restrained_S_all      1.021
_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)+(0.0740P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.2541
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C12) \\sim
Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of
0.0005
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C12(H12A,H12B), C13(H13A,H13B), C5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C7(H7), C10(H10), C9(H9), C8(H8), C15(H15), C16(H16)
3.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.33514(6) 0.45270(14) 0.41950(6) 0.0364(5) Uani 1 1 d . . . . .
O1 O 0.2807(3) 0.6272(8) 0.4189(3) 0.042(2) Uani 1 1 d . . . . .
O3 O 0.2720(4) 0.3954(9) 0.3347(4) 0.052(2) Uani 1 1 d . . . . .
N1 N 0.4014(4) 0.3053(8) 0.4152(3) 0.032(2) Uani 1 1 d . . . . .
O4 O 0.2552(4) 0.2639(8) 0.4092(4) 0.052(2) Uani 1 1 d . . . . .
N2 N 0.3810(4) 0.4721(9) 0.5118(4) 0.031(2) Uani 1 1 d . . . . .
C1 C 0.4607(5) 0.3105(10) 0.4539(4) 0.026(2) Uani 1 1 d . . . . .
C18 C 0.5349(5) 0.4067(11) 0.6382(4) 0.033(3) Uani 1 1 d . . . . .
H18 H 0.558784 0.373270 0.614637 0.039 Uiso 1 1 calc R . . . .
C14 C 0.4373(5) 0.5103(12) 0.6433(5) 0.036(3) Uani 1 1 d . . . . .
C19 C 0.4729(4) 0.4587(11) 0.6076(4) 0.027(2) Uani 1 1 d . . . . .
C11 C 0.5062(5) 0.1928(10) 0.4533(5) 0.031(3) Uani 1 1 d . . . . .
C6 C 0.4911(5) 0.0906(11) 0.4022(4) 0.037(3) Uani 1 1 d . . . . .
C17 C 0.5617(6) 0.4038(13) 0.7029(5) 0.048(3) Uani 1 1 d . . . . .
H17 H 0.603693 0.368469 0.723750 0.058 Uiso 1 1 calc R . . . .
C7 C 0.5338(5) -0.0219(12) 0.3993(5) 0.041(3) Uani 1 1 d . . . . .
H7 H 0.522974 -0.089068 0.364041 0.049 Uiso 1 1 calc R . . . .
C4 C 0.3836(5) 0.1807(11) 0.3696(5) 0.040(3) Uani 1 1 d . U . . .
H4A H 0.361456 0.099101 0.384243 0.048 Uiso 1 1 calc R . . . .
H4B H 0.352573 0.225003 0.330651 0.048 Uiso 1 1 calc R . . . .
C3 C 0.4424(5) 0.4584(10) 0.5407(4) 0.028(2) Uani 1 1 d . . . . .
C2 C 0.4786(5) 0.4475(10) 0.4991(4) 0.029(2) Uani 1 1 d . U . . .
C12 C 0.3444(6) 0.4952(12) 0.5481(5) 0.048(3) Uani 1 1 d . U . . .
H12A H 0.327224 0.391287 0.553364 0.057 Uiso 1 1 calc R . . . .
H12B H 0.308160 0.562610 0.523942 0.057 Uiso 1 1 calc R . . . .
C10 C 0.5660(5) 0.1763(11) 0.5013(5) 0.039(3) Uani 1 1 d . . . . .
H10 H 0.577992 0.243727 0.536566 0.047 Uiso 1 1 calc R . . . .
C9 C 0.6076(5) 0.0603(12) 0.4968(5) 0.048(3) Uani 1 1 d . . . . .
H9 H 0.647797 0.049454 0.529195 0.058 Uiso 1 1 calc R . . . .
C8 C 0.5910(6) -0.0376(12) 0.4462(6) 0.049(3) Uani 1 1 d . . . . .
H8 H 0.619421 -0.116674 0.443887 0.059 Uiso 1 1 calc R . . . .
C22 C 0.1789(5) 0.2329(13) 0.3049(5) 0.059(4) Uani 1 1 d . . . . .
H22A H 0.154392 0.318874 0.278526 0.089 Uiso 1 1 calc GR . . . .
H22B H 0.153848 0.181508 0.325719 0.089 Uiso 1 1 calc GR . . . .
H22C H 0.189727 0.155537 0.279147 0.089 Uiso 1 1 calc GR . . . .
C15 C 0.4650(6) 0.5125(12) 0.7074(5) 0.051(3) Uani 1 1 d . . . . .
H15 H 0.442994 0.553690 0.731475 0.061 Uiso 1 1 calc R . . . .
C23 C 0.2385(6) 0.2993(13) 0.3533(6) 0.046(3) Uani 1 1 d . . . . .
C13 C 0.3737(6) 0.5643(14) 0.6086(6) 0.068(4) Uani 1 1 d . U . . .
H13A H 0.347583 0.541016 0.633163 0.081 Uiso 1 1 calc R . . . .
H13B H 0.374518 0.680425 0.603893 0.081 Uiso 1 1 calc R . . . .
C5 C 0.4294(6) 0.1050(14) 0.3546(6) 0.060(3) Uani 1 1 d . U . . .
H5A H 0.433598 0.161653 0.318992 0.072 Uiso 1 1 calc R . . . .
H5B H 0.414053 -0.002709 0.339974 0.072 Uiso 1 1 calc R . . . .
C16 C 0.5262(6) 0.4531(13) 0.7365(5) 0.056(4) Uani 1 1 d . . . . .
H16 H 0.543851 0.446517 0.780575 0.067 Uiso 1 1 calc R . . . .
O2 O 0.3277(4) 0.7248(9) 0.3596(4) 0.057(2) Uani 1 1 d . . . . .
C20 C 0.2399(6) 0.8647(13) 0.3646(6) 0.068(4) Uani 1 1 d . . . . .
H20A H 0.203367 0.837349 0.327295 0.102 Uiso 1 1 calc GR . . . .
H20B H 0.260141 0.959471 0.356481 0.102 Uiso 1 1 calc GR . . . .
H20C H 0.226217 0.885192 0.399174 0.102 Uiso 1 1 calc GR . . . .
C21 C 0.2861(6) 0.7295(14) 0.3814(6) 0.053(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.930(7) . ?
Cu1 O3 2.015(7) . ?
Cu1 N1 1.999(8) . ?
Cu1 O4 2.376(8) . ?
Cu1 N2 2.006(8) . ?
Cu1 C23 2.530(12) . ?
O1 C21 1.265(15) . ?
O3 C23 1.298(14) . ?
N1 C1 1.318(11) . ?
N1 C4 1.440(11) . ?
O4 C23 1.244(12) . ?
N2 C3 1.317(11) . ?
N2 C12 1.408(13) . ?
C1 C11 1.447(13) . ?
C1 C2 1.513(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.400(13) . ?
C18 C17 1.392(12) . ?
C14 C19 1.432(14) . ?
C14 C15 1.379(13) . ?
C14 C13 1.450(15) . ?
C19 C3 1.443(12) . ?
C11 C6 1.402(12) . ?
C11 C10 1.412(14) . ?
C6 C7 1.386(14) . ?
C6 C5 1.435(14) . ?
C17 H17 0.9500 . ?
C17 C16 1.386(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.360(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.383(15) . ?
C3 C2 1.496(14) . ?
C2 C2 1.313(18) 5_666 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.433(14) . ?
C10 H10 0.9500 . ?
C10 C9 1.401(14) . ?
C9 H9 0.9500 . ?
C9 C8 1.368(14) . ?
C8 H8 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C23 1.514(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.401(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C16 H16 0.9500 . ?
O2 C21 1.237(15) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C21 1.509(15) . ?

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 87.2(3) . . ?
O1 Cu1 N1 168.3(3) . . ?
O1 Cu1 O4 92.4(3) . . ?
O1 Cu1 N2 91.4(3) . . ?
O1 Cu1 C23 88.4(3) . . ?
O3 Cu1 O4 59.7(3) . . ?
O3 Cu1 C23 30.6(3) . . ?
N1 Cu1 O3 94.7(3) . . ?
N1 Cu1 O4 98.5(3) . . ?
N1 Cu1 N2 90.1(3) . . ?
N1 Cu1 C23 99.1(3) . . ?
O4 Cu1 C23 29.1(3) . . ?
N2 Cu1 O3 163.2(4) . . ?
N2 Cu1 O4 103.7(3) . . ?
N2 Cu1 C23 132.7(4) . . ?
C21 O1 Cu1 107.4(8) . . ?
C23 O3 Cu1 97.2(7) . . ?
C1 N1 Cu1 123.7(7) . . ?
C1 N1 C4 117.4(8) . . ?
C4 N1 Cu1 118.9(6) . . ?
C23 O4 Cu1 82.3(7) . . ?
C3 N2 Cu1 124.6(7) . . ?
C3 N2 C12 118.1(9) . . ?
C12 N2 Cu1 117.2(7) . . ?
N1 C1 C11 122.3(8) . . ?
N1 C1 C2 116.1(9) . . ?
C11 C1 C2 121.6(8) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(10) . . ?
C19 C14 C13 116.7(10) . . ?
C15 C14 C19 119.6(10) . . ?
C15 C14 C13 123.7(11) . . ?
C18 C19 C14 119.7(9) . . ?
C18 C19 C3 122.2(9) . . ?
C14 C19 C3 118.0(9) . . ?
C6 C11 C1 118.9(9) . . ?
C6 C11 C10 117.7(9) . . ?
C10 C11 C1 123.5(9) . . ?
C11 C6 C5 117.2(10) . . ?
C7 C6 C11 120.6(10) . . ?
C7 C6 C5 122.1(10) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 C18 119.1(11) . . ?
C16 C17 H17 120.4 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.1(10) . . ?
C8 C7 H7 119.5 . . ?
N1 C4 H4A 107.5 . . ?
N1 C4 H4B 107.5 . . ?
H4A C4 H4B 107.0 . . ?
C5 C4 N1 119.4(10) . . ?
C5 C4 H4A 107.5 . . ?
C5 C4 H4B 107.5 . . ?
N2 C3 C19 122.8(10) . . ?
N2 C3 C2 115.1(8) . . ?
C19 C3 C2 122.1(9) . . ?
C3 C2 C1 115.0(8) . . ?
C2 C2 C1 123.2(12) 5_666 . ?
C2 C2 C3 121.8(11) 5_666 . ?
N2 C12 H12A 107.7 . . ?
N2 C12 H12B 107.7 . . ?
N2 C12 C13 118.4(11) . . ?
H12A C12 H12B 107.1 . . ?
C13 C12 H12A 107.7 . . ?
C13 C12 H12B 107.7 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.9(10) . . ?
C9 C10 H10 120.1 . . ?
C10 C9 H9 119.6 . . ?
C8 C9 C10 120.7(10) . . ?
C8 C9 H9 119.6 . . ?
C7 C8 C9 120.0(11) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.1(11) . . ?
C16 C15 H15 120.4 . . ?
O3 C23 Cu1 52.2(5) . . ?
O3 C23 C22 118.0(11) . . ?
O4 C23 Cu1 68.5(6) . . ?
O4 C23 O3 120.5(10) . . ?
O4 C23 C22 121.5(13) . . ?
C22 C23 Cu1 169.1(9) . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C12 C13 C14 114.8(11) . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.5 . . ?
C6 C5 H5A 107.8 . . ?
C6 C5 H5B 107.8 . . ?
C4 C5 C6 117.9(11) . . ?
C4 C5 H5A 107.8 . . ?
C4 C5 H5B 107.8 . . ?
H5A C5 H5B 107.2 . . ?
C17 C16 C15 122.1(10) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
O1 C21 C20 117.2(14) . . ?
O2 C21 O1 123.2(11) . . ?
O2 C21 C20 119.6(14) . . ?

_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 0.177 0.598 0.251 18.6 12.3 ?
2 0.177 0.902 0.751 18.6 12.3 ?
3 0.250 0.024 0.500 16.5 9.5 ?
4 0.250 0.476 1.000 16.5 9.5 ?
5 0.323 0.598 0.749 18.6 12.3 ?
6 0.323 0.902 0.249 18.6 12.3 ?
7 0.677 0.098 0.751 18.6 12.3 ?
8 0.677 0.402 0.251 18.6 12.3 ?
9 0.750 -0.024 0.500 16.5 9.5 ?
10 0.750 0.524 0.000 16.5 9.5 ?
11 0.823 0.098 0.249 18.6 12.3 ?
12 0.823 0.402 0.749 18.6 12.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.295
_oxdiff_exptl_absorpt_empirical_full_min 0.726
####################################################################### 
# 
# 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_l1_dimer
_database_code_depnum_ccdc_archive 'CCDC 2073300'
loop_
_audit_author_name
_audit_author_address
'Sanjib Panda'
;postdoc
India
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2021-10-11
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H2 O, C30 H22 N8'
_chemical_formula_sum            'C30 H24 N8 O'
_chemical_formula_weight         512.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   25.4894(9)
_cell_length_b                   7.8244(3)
_cell_length_c                   25.5780(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.559(4)
_cell_angle_gamma                90
_cell_volume                     5096.2(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2214
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.1100
_cell_measurement_theta_min      2.1990
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.073
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16855
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.207
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.73  30.27   0.50    4.00    --    9.01 -32.73 -18.13  234
  2  φ    -40.65 107.85   0.50    4.00  81.90  -8.96  31.50    --   297
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2806
_reflns_number_total             4484
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0698
_refine_ls_restrained_S_all      1.021
_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)+(0.0957P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1975
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
2.b Ternary CH refined with riding coordinates:
 C2(H2), C16(H16)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C23(H23), C30(H30), C9(H9), C18(H18), C14(H14), C12(H12), C25(H25),
 C20(H20), C10(H10), C13(H13), C27(H27), C29(H29), C28(H28), C4(H4), C6(H6),
 C7(H7), C21(H21), C22(H22), C8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.60690(9) 0.2534(3) 0.34430(9) 0.0481(6) Uani 1 1 d G . . . .
H1A H 0.586810 0.327977 0.329767 0.072 Uiso 1 1 d G U . . .
H1B H 0.609364 0.175736 0.321358 0.072 Uiso 1 1 d G U . . .
N3 N 0.58106(8) 0.5538(3) 0.47271(10) 0.0327(6) Uani 1 1 d . . . . .
N7 N 0.72143(8) 0.9532(3) 0.41365(10) 0.0340(6) Uani 1 1 d . . . . .
N8 N 0.67171(8) 0.7096(3) 0.28296(10) 0.0337(6) Uani 1 1 d . . . . .
N4 N 0.51693(8) 0.7978(3) 0.34289(10) 0.0337(6) Uani 1 1 d . . . . .
N5 N 0.71644(9) 0.6699(3) 0.41533(10) 0.0397(7) Uani 1 1 d . . . . .
N6 N 0.63869(9) 0.9717(3) 0.28338(11) 0.0409(7) Uani 1 1 d . . . . .
N1 N 0.58269(9) 0.8364(3) 0.46863(11) 0.0416(7) Uani 1 1 d . . . . .
N2 N 0.53847(9) 0.5296(3) 0.32512(11) 0.0409(7) Uani 1 1 d . . . . .
C24 C 0.64890(10) 0.8345(4) 0.31217(12) 0.0331(7) Uani 1 1 d . . . . .
C3 C 0.55323(10) 0.6701(4) 0.35067(12) 0.0331(7) Uani 1 1 d . . . . .
C1 C 0.58976(10) 0.6942(4) 0.44256(12) 0.0332(7) Uani 1 1 d . . . . .
C17 C 0.69218(11) 0.8121(3) 0.40070(12) 0.0348(7) Uani 1 1 d . . . . .
C15 C 0.58245(10) 0.3812(4) 0.46138(13) 0.0389(8) Uani 1 1 d . . . . .
H15 H 0.590927 0.342994 0.427521 0.047 Uiso 1 1 calc R U . . .
C23 C 0.71197(11) 1.1246(4) 0.40621(13) 0.0398(8) Uani 1 1 d . . . . .
H23 H 0.680025 1.161427 0.389251 0.048 Uiso 1 1 calc R U . . .
C11 C 0.56797(10) 0.6136(4) 0.52223(12) 0.0360(7) Uani 1 1 d . . . . .
C19 C 0.76851(10) 0.8933(4) 0.43834(12) 0.0376(8) Uani 1 1 d . . . . .
C2 C 0.60242(10) 0.6804(4) 0.38558(12) 0.0340(7) Uani 1 1 d . . . . .
H2 H 0.621561 0.569980 0.381518 0.041 Uiso 1 1 calc R U . . .
C26 C 0.67594(10) 0.7760(4) 0.23241(13) 0.0383(8) Uani 1 1 d . . . . .
C30 C 0.68737(11) 0.5452(4) 0.29546(14) 0.0416(8) Uani 1 1 d . . . . .
H30 H 0.684298 0.502437 0.329951 0.050 Uiso 1 1 calc R U . . .
C16 C 0.64042(10) 0.8245(4) 0.36996(12) 0.0334(7) Uani 1 1 d . . . . .
H16 H 0.623965 0.935039 0.380039 0.040 Uiso 1 1 calc R U . . .
C9 C 0.51542(11) 0.9623(4) 0.36125(14) 0.0421(8) Uani 1 1 d . . . . .
H9 H 0.542503 1.004322 0.384530 0.051 Uiso 1 1 calc R U . . .
C18 C 0.76388(11) 0.7208(4) 0.43849(13) 0.0409(8) Uani 1 1 d . . . . .
H18 H 0.789866 0.644794 0.452663 0.049 Uiso 1 1 calc R U . . .
C5 C 0.47687(11) 0.7307(4) 0.30944(13) 0.0388(8) Uani 1 1 d . . . . .
C14 C 0.57164(11) 0.2682(4) 0.49894(15) 0.0451(9) Uani 1 1 d . . . . .
H14 H 0.572534 0.149369 0.491386 0.054 Uiso 1 1 calc R U . . .
C12 C 0.55701(11) 0.4908(4) 0.56086(13) 0.0433(8) Uani 1 1 d . . . . .
H12 H 0.548256 0.527025 0.594833 0.052 Uiso 1 1 calc R U . . .
C25 C 0.65520(12) 0.9365(4) 0.23434(13) 0.0435(8) Uani 1 1 d . . . . .
H25 H 0.652568 1.013309 0.205577 0.052 Uiso 1 1 calc R U . . .
C20 C 0.80572(11) 1.0179(4) 0.45582(14) 0.0469(9) Uani 1 1 d . . . . .
H20 H 0.837636 0.982789 0.473193 0.056 Uiso 1 1 calc R U . . .
C10 C 0.56959(12) 0.7879(4) 0.51801(13) 0.0455(9) Uani 1 1 d . . . . .
H10 H 0.562595 0.865027 0.545531 0.055 Uiso 1 1 calc R U . . .
C13 C 0.55891(12) 0.3232(4) 0.54972(14) 0.0457(9) Uani 1 1 d . . . . .
H13 H 0.551721 0.241291 0.575871 0.055 Uiso 1 1 calc R U . . .
C27 C 0.69832(11) 0.6705(4) 0.19395(14) 0.0467(9) Uani 1 1 d . . . . .
H27 H 0.703084 0.713087 0.159706 0.056 Uiso 1 1 calc R U . . .
C29 C 0.70709(12) 0.4464(4) 0.25791(15) 0.0491(9) Uani 1 1 d . . . . .
H29 H 0.717413 0.332467 0.266047 0.059 Uiso 1 1 calc R U . . .
C28 C 0.71270(12) 0.5091(4) 0.20664(15) 0.0508(9) Uani 1 1 d . . . . .
H28 H 0.726738 0.437003 0.180846 0.061 Uiso 1 1 calc R U . . .
C4 C 0.49123(11) 0.5665(4) 0.29969(13) 0.0456(8) Uani 1 1 d . . . . .
H4 H 0.471381 0.488540 0.278315 0.055 Uiso 1 1 calc R U . . .
C6 C 0.43400(12) 0.8394(5) 0.29444(14) 0.0507(9) Uani 1 1 d . . . . .
H6 H 0.405923 0.797846 0.272286 0.061 Uiso 1 1 calc R U . . .
C7 C 0.43363(12) 1.0007(5) 0.31186(15) 0.0568(10) Uani 1 1 d . . . . .
H7 H 0.405389 1.074144 0.301403 0.068 Uiso 1 1 calc R U . . .
C21 C 0.79632(12) 1.1845(4) 0.44807(15) 0.0523(10) Uani 1 1 d . . . . .
H21 H 0.821913 1.266502 0.459295 0.063 Uiso 1 1 calc R U . . .
C22 C 0.74794(12) 1.2400(4) 0.42296(14) 0.0494(9) Uani 1 1 d . . . . .
H22 H 0.741285 1.358584 0.418139 0.059 Uiso 1 1 calc R U . . .
C8 C 0.47474(12) 1.0635(4) 0.34565(15) 0.0521(10) Uani 1 1 d . . . . .
H8 H 0.473691 1.178434 0.357512 0.063 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1A 0.8507 . ?
O1 H1B 0.8492 . ?
N3 C1 1.366(4) . ?
N3 C15 1.383(4) . ?
N3 C11 1.404(4) . ?
N7 C17 1.365(3) . ?
N7 C23 1.375(4) . ?
N7 C19 1.411(3) . ?
N8 C24 1.375(4) . ?
N8 C26 1.402(4) . ?
N8 C30 1.380(4) . ?
N4 C3 1.371(3) . ?
N4 C9 1.371(4) . ?
N4 C5 1.405(4) . ?
N5 C17 1.319(4) . ?
N5 C18 1.381(4) . ?
N6 C24 1.321(4) . ?
N6 C25 1.369(4) . ?
N1 C1 1.314(4) . ?
N1 C10 1.374(4) . ?
N2 C3 1.324(4) . ?
N2 C4 1.373(4) . ?
C24 C16 1.505(4) . ?
C3 C2 1.509(4) . ?
C1 C2 1.510(4) . ?
C17 C16 1.509(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.343(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.344(4) . ?
C11 C12 1.415(4) . ?
C11 C10 1.369(4) . ?
C19 C18 1.355(4) . ?
C19 C20 1.419(4) . ?
C2 H2 1.0000 . ?
C2 C16 1.550(4) . ?
C26 C25 1.364(4) . ?
C26 C27 1.423(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.348(4) . ?
C16 H16 1.0000 . ?
C9 H9 0.9500 . ?
C9 C8 1.351(4) . ?
C18 H18 0.9500 . ?
C5 C4 1.362(4) . ?
C5 C6 1.424(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.420(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.343(4) . ?
C25 H25 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.339(4) . ?
C10 H10 0.9500 . ?
C13 H13 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.350(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.413(5) . ?
C28 H28 0.9500 . ?
C4 H4 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.339(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.416(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.432(4) . ?
C22 H22 0.9500 . ?
C8 H8 0.9500 . ?

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 O1 H1B 104.5 . . ?
C1 N3 C15 131.4(3) . . ?
C1 N3 C11 107.0(2) . . ?
C15 N3 C11 121.6(3) . . ?
C17 N7 C23 131.7(2) . . ?
C17 N7 C19 106.5(2) . . ?
C23 N7 C19 121.8(2) . . ?
C24 N8 C26 106.8(2) . . ?
C24 N8 C30 131.4(3) . . ?
C30 N8 C26 121.7(3) . . ?
C3 N4 C9 131.6(3) . . ?
C3 N4 C5 106.5(2) . . ?
C9 N4 C5 121.9(2) . . ?
C17 N5 C18 105.6(2) . . ?
C24 N6 C25 106.6(3) . . ?
C1 N1 C10 106.1(2) . . ?
C3 N2 C4 106.4(2) . . ?
N8 C24 C16 125.4(3) . . ?
N6 C24 N8 110.6(3) . . ?
N6 C24 C16 123.8(3) . . ?
N4 C3 C2 125.8(3) . . ?
N2 C3 N4 111.0(2) . . ?
N2 C3 C2 123.2(2) . . ?
N3 C1 C2 122.3(3) . . ?
N1 C1 N3 111.4(3) . . ?
N1 C1 C2 126.2(3) . . ?
N7 C17 C16 122.0(2) . . ?
N5 C17 N7 111.7(3) . . ?
N5 C17 C16 126.2(3) . . ?
N3 C15 H15 120.5 . . ?
C14 C15 N3 119.0(3) . . ?
C14 C15 H15 120.5 . . ?
N7 C23 H23 120.0 . . ?
C22 C23 N7 119.9(3) . . ?
C22 C23 H23 120.0 . . ?
N3 C11 C12 117.8(3) . . ?
C10 C11 N3 104.6(3) . . ?
C10 C11 C12 137.7(3) . . ?
N7 C19 C20 117.1(3) . . ?
C18 C19 N7 105.0(2) . . ?
C18 C19 C20 137.8(3) . . ?
C3 C2 C1 111.5(2) . . ?
C3 C2 H2 106.8 . . ?
C3 C2 C16 113.5(2) . . ?
C1 C2 H2 106.8 . . ?
C1 C2 C16 111.1(2) . . ?
C16 C2 H2 106.8 . . ?
N8 C26 C27 118.2(3) . . ?
C25 C26 N8 105.2(3) . . ?
C25 C26 C27 136.6(3) . . ?
N8 C30 H30 120.6 . . ?
C29 C30 N8 118.9(3) . . ?
C29 C30 H30 120.6 . . ?
C24 C16 C17 110.8(2) . . ?
C24 C16 C2 114.2(2) . . ?
C24 C16 H16 106.8 . . ?
C17 C16 C2 111.1(2) . . ?
C17 C16 H16 106.8 . . ?
C2 C16 H16 106.8 . . ?
N4 C9 H9 120.6 . . ?
C8 C9 N4 118.8(3) . . ?
C8 C9 H9 120.6 . . ?
N5 C18 H18 124.4 . . ?
C19 C18 N5 111.2(3) . . ?
C19 C18 H18 124.4 . . ?
N4 C5 C6 118.0(3) . . ?
C4 C5 N4 105.7(2) . . ?
C4 C5 C6 136.3(3) . . ?
C15 C14 H14 119.4 . . ?
C15 C14 C13 121.2(3) . . ?
C13 C14 H14 119.4 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
N6 C25 H25 124.6 . . ?
C26 C25 N6 110.7(3) . . ?
C26 C25 H25 124.6 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20 119.7 . . ?
N1 C10 H10 124.5 . . ?
C11 C10 N1 110.9(3) . . ?
C11 C10 H10 124.5 . . ?
C14 C13 H13 119.9 . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 119.9 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.3(3) . . ?
C28 C27 H27 120.4 . . ?
C30 C29 H29 119.4 . . ?
C30 C29 C28 121.2(3) . . ?
C28 C29 H29 119.4 . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
N2 C4 H4 124.8 . . ?
C5 C4 N2 110.4(3) . . ?
C5 C4 H4 124.8 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.4(3) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 120.9(3) . . ?
C8 C7 H7 119.5 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C1 C2 C3 85.9(3) . . . . ?
N3 C1 C2 C16 -146.4(2) . . . . ?
N3 C15 C14 C13 0.0(4) . . . . ?
N3 C11 C12 C13 -0.4(4) . . . . ?
N3 C11 C10 N1 0.3(3) . . . . ?
N7 C17 C16 C24 83.3(3) . . . . ?
N7 C17 C16 C2 -148.6(3) . . . . ?
N7 C23 C22 C21 0.6(5) . . . . ?
N7 C19 C18 N5 -0.1(3) . . . . ?
N7 C19 C20 C21 -1.1(5) . . . . ?
N8 C24 C16 C17 62.7(3) . . . . ?
N8 C24 C16 C2 -63.6(3) . . . . ?
N8 C26 C25 N6 0.2(3) . . . . ?
N8 C26 C27 C28 2.6(4) . . . . ?
N8 C30 C29 C28 1.0(4) . . . . ?
N4 C3 C2 C1 66.7(4) . . . . ?
N4 C3 C2 C16 -59.7(4) . . . . ?
N4 C9 C8 C7 1.4(5) . . . . ?
N4 C5 C4 N2 -0.6(4) . . . . ?
N4 C5 C6 C7 1.0(5) . . . . ?
N5 C17 C16 C24 -92.1(3) . . . . ?
N5 C17 C16 C2 36.0(4) . . . . ?
N6 C24 C16 C17 -112.0(3) . . . . ?
N6 C24 C16 C2 121.6(3) . . . . ?
N1 C1 C2 C3 -90.0(3) . . . . ?
N1 C1 C2 C16 37.7(4) . . . . ?
N2 C3 C2 C1 -110.0(3) . . . . ?
N2 C3 C2 C16 123.6(3) . . . . ?
C24 N8 C26 C25 -0.3(3) . . . . ?
C24 N8 C26 C27 -179.7(2) . . . . ?
C24 N8 C30 C29 177.4(3) . . . . ?
C24 N6 C25 C26 0.0(3) . . . . ?
C3 N4 C9 C8 178.0(3) . . . . ?
C3 N4 C5 C4 0.7(3) . . . . ?
C3 N4 C5 C6 -179.3(3) . . . . ?
C3 N2 C4 C5 0.2(4) . . . . ?
C3 C2 C16 C24 -45.2(3) . . . . ?
C3 C2 C16 C17 -171.4(2) . . . . ?
C1 N3 C15 C14 -179.4(3) . . . . ?
C1 N3 C11 C12 179.9(2) . . . . ?
C1 N3 C11 C10 0.2(3) . . . . ?
C1 N1 C10 C11 -0.7(3) . . . . ?
C1 C2 C16 C24 -171.8(2) . . . . ?
C1 C2 C16 C17 62.0(3) . . . . ?
C17 N7 C23 C22 -179.9(3) . . . . ?
C17 N7 C19 C18 -0.2(3) . . . . ?
C17 N7 C19 C20 -179.7(3) . . . . ?
C17 N5 C18 C19 0.4(3) . . . . ?
C15 N3 C1 N1 178.0(3) . . . . ?
C15 N3 C1 C2 1.6(4) . . . . ?
C15 N3 C11 C12 1.1(4) . . . . ?
C15 N3 C11 C10 -178.6(2) . . . . ?
C15 C14 C13 C12 0.6(5) . . . . ?
C23 N7 C17 N5 -180.0(3) . . . . ?
C23 N7 C17 C16 4.0(5) . . . . ?
C23 N7 C19 C18 -179.8(3) . . . . ?
C23 N7 C19 C20 0.7(4) . . . . ?
C11 N3 C1 N1 -0.7(3) . . . . ?
C11 N3 C1 C2 -177.1(2) . . . . ?
C11 N3 C15 C14 -0.9(4) . . . . ?
C11 C12 C13 C14 -0.4(4) . . . . ?
C19 N7 C17 N5 0.5(3) . . . . ?
C19 N7 C17 C16 -175.5(3) . . . . ?
C19 N7 C23 C22 -0.4(4) . . . . ?
C19 C20 C21 C22 1.4(5) . . . . ?
C26 N8 C24 N6 0.3(3) . . . . ?
C26 N8 C24 C16 -175.1(2) . . . . ?
C26 N8 C30 C29 -0.2(4) . . . . ?
C26 C27 C28 C29 -1.8(5) . . . . ?
C30 N8 C24 N6 -177.6(3) . . . . ?
C30 N8 C24 C16 7.1(4) . . . . ?
C30 N8 C26 C25 177.8(2) . . . . ?
C30 N8 C26 C27 -1.6(4) . . . . ?
C30 C29 C28 C27 -0.1(5) . . . . ?
C9 N4 C3 N2 179.8(3) . . . . ?
C9 N4 C3 C2 2.8(5) . . . . ?
C9 N4 C5 C4 -179.7(3) . . . . ?
C9 N4 C5 C6 0.4(4) . . . . ?
C18 N5 C17 N7 -0.5(3) . . . . ?
C18 N5 C17 C16 175.3(3) . . . . ?
C18 C19 C20 C21 179.5(4) . . . . ?
C5 N4 C3 N2 -0.6(3) . . . . ?
C5 N4 C3 C2 -177.6(3) . . . . ?
C5 N4 C9 C8 -1.5(4) . . . . ?
C5 C6 C7 C8 -1.1(5) . . . . ?
C12 C11 C10 N1 -179.3(3) . . . . ?
C25 N6 C24 N8 -0.1(3) . . . . ?
C25 N6 C24 C16 175.3(2) . . . . ?
C25 C26 C27 C28 -176.6(3) . . . . ?
C20 C19 C18 N5 179.3(4) . . . . ?
C20 C21 C22 C23 -1.1(5) . . . . ?
C10 N1 C1 N3 0.9(3) . . . . ?
C10 N1 C1 C2 177.1(3) . . . . ?
C10 C11 C12 C13 179.1(3) . . . . ?
C27 C26 C25 N6 179.4(3) . . . . ?
C4 N2 C3 N4 0.2(3) . . . . ?
C4 N2 C3 C2 177.4(3) . . . . ?
C4 C5 C6 C7 -179.0(4) . . . . ?
C6 C5 C4 N2 179.4(3) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2073298'
loop_
_audit_author_name
_audit_author_address
'Sanjib Panda'
;PostDoc
India
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2021-03-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H22 N4 O4 Zn'
_chemical_formula_sum            'C25 H22 N4 O4 Zn'
_chemical_formula_weight         507.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOZn
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.2232(4)
_cell_length_b                   15.4947(8)
_cell_length_c                   17.3250(9)
_cell_angle_alpha                107.498(5)
_cell_angle_beta                 91.042(4)
_cell_angle_gamma                102.343(4)
_cell_volume                     2546.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6212
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.5990
_cell_measurement_theta_min      2.4000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.017
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_av_unetI/netI     0.1243
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20123
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.152
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  25.00   0.50    8.00    --  -20.00   0.00 -36.00  270
  2  ω   -110.00  19.00   0.50    8.00    --  -20.00 -72.00 -36.00  258
  3  ω    -71.00  19.00   0.50    8.00    --  -20.00 -72.00 108.00  180
  4  ω    -77.50 -12.00   0.50    8.00    --  -20.00 -72.00-108.00  131
  5  ω    -54.00 -48.00   0.50    8.00    --  -20.00  72.00 108.00   12
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0590209000
_diffrn_orient_matrix_UB_12      0.0345069000
_diffrn_orient_matrix_UB_13      0.0016321000
_diffrn_orient_matrix_UB_21      -0.0117689000
_diffrn_orient_matrix_UB_22      -0.0075055000
_diffrn_orient_matrix_UB_23      -0.0422368000
_diffrn_orient_matrix_UB_31      -0.0382376000
_diffrn_orient_matrix_UB_32      0.0344283000
_diffrn_orient_matrix_UB_33      0.0084063000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5440
_reflns_number_total             8902
_reflns_odcompleteness_completeness 88.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.25
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.641
_refine_diff_density_min         -1.981
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         8902
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.1004
_refine_ls_restrained_S_all      1.029
_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)+(0.1582P)²+4.4412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2536
_refine_ls_wR_factor_ref         0.3025
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C27(HG)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C31(H), C21(H21), C34(HA), C15(H15), C20(H20), C42(HB),
 C6(H6), C40(HC), C43(HD), C46(HE), C8(H8), C10(H10), C7(H7), C45(HF), C14(H14),
  C44(HH), C32(HI), C33(HJ), C19(H19), C13(H13), C12(H12), C29(HK), C18(H18),
 C17(H17), C39(HL), C35(HM), C37(HN), C38(HO)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C50(HP,HQ,HR), C23(H23A,H23B,H23C), C48(HS,HT,HU)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.26663(8) 0.03397(6) 0.35286(6) 0.0364(3) Uani 1 1 d . . . . .
Zn2 Zn 0.23089(9) 0.38755(7) 0.16752(7) 0.0550(4) Uani 1 1 d . . . . .
O3 O 0.2182(5) 0.1350(4) 0.3201(4) 0.0460(14) Uani 1 1 d . . . . .
O4 O 0.0980(6) 0.1435(4) 0.4244(4) 0.0550(16) Uani 1 1 d . . . . .
O1 O 0.1295(5) -0.0802(4) 0.3441(4) 0.0509(15) Uani 1 1 d . . . . .
O5 O 0.0998(6) 0.3001(4) 0.0783(4) 0.0512(15) Uani 1 1 d . . . . .
N8 N 0.6126(6) 0.3404(4) 0.1840(4) 0.0335(14) Uani 1 1 d . . . . .
N3 N 0.6604(5) 0.0308(4) 0.2964(4) 0.0318(14) Uani 1 1 d . . . . .
N2 N 0.3606(6) 0.0797(4) 0.4662(4) 0.0361(15) Uani 1 1 d . . . . .
O2 O 0.1433(5) -0.0891(4) 0.2162(4) 0.0544(15) Uani 1 1 d . . . . .
N7 N 0.5061(6) 0.5849(4) 0.0964(4) 0.0380(15) Uani 1 1 d . . . . .
N4 N 0.5169(6) 0.1555(4) 0.5673(4) 0.0336(14) Uani 1 1 d . . . . .
N1 N 0.4440(6) 0.0208(4) 0.3035(4) 0.0343(14) Uani 1 1 d . . . . .
O7 O 0.1719(6) 0.4372(4) 0.2733(4) 0.0581(16) Uani 1 1 d . . . . .
C4 C 0.3010(8) 0.0918(5) 0.5389(5) 0.0367(17) Uani 1 1 d . . . . .
H4 H 0.208202 0.070046 0.543628 0.044 Uiso 1 1 calc R . . . .
C30 C 0.5406(8) 0.2530(5) 0.1871(5) 0.0409(18) Uani 1 1 d . . . . .
N5 N 0.3336(6) 0.4930(5) 0.1296(4) 0.0464(17) Uani 1 1 d . . . . .
O8 O 0.0662(7) 0.5105(6) 0.2132(5) 0.088(3) Uani 1 1 d . . . . .
N6 N 0.3986(6) 0.3427(5) 0.1798(5) 0.0484(18) Uani 1 1 d . . . . .
C2 C 0.5963(7) 0.1275(5) 0.4283(4) 0.0306(16) Uani 1 1 d . . . . .
H2 H 0.679597 0.118134 0.452570 0.037 Uiso 1 1 calc R . . . .
C9 C 0.6358(7) 0.2056(5) 0.6139(5) 0.0382(18) Uani 1 1 d . . . . .
H9 H 0.717052 0.216328 0.588854 0.046 Uiso 1 1 calc R . . . .
C24 C 0.1433(8) 0.1732(5) 0.3702(6) 0.044(2) Uani 1 1 d . . . . .
C11 C 0.5966(7) -0.0234(5) 0.2199(4) 0.0311(16) Uani 1 1 d . . . . .
C31 C 0.6120(9) 0.1869(5) 0.1935(6) 0.048(2) Uani 1 1 d . . . . .
H H 0.565982 0.126995 0.194132 0.058 Uiso 1 1 calc R . . . .
C21 C 0.5290(7) 0.2609(5) 0.3925(4) 0.0349(17) Uani 1 1 d . . . . .
H21 H 0.440497 0.223066 0.377212 0.042 Uiso 1 1 calc R . . . .
C5 C 0.3949(7) 0.1394(5) 0.6024(5) 0.0369(18) Uani 1 1 d . . . . .
C41 C 0.6004(7) 0.5550(5) 0.2688(5) 0.0312(16) Uani 1 1 d . . . . .
C3 C 0.4923(7) 0.1191(5) 0.4850(5) 0.0327(16) Uani 1 1 d . . . . .
O6 O 0.0997(8) 0.2110(6) 0.1523(5) 0.086(2) Uani 1 1 d . . . . .
C26 C 0.4705(7) 0.5195(5) 0.1346(5) 0.0368(18) Uani 1 1 d . . . . .
C34 C 0.7509(7) 0.3617(5) 0.1907(4) 0.0353(17) Uani 1 1 d . . . . .
HA H 0.799730 0.421277 0.190920 0.042 Uiso 1 1 calc R . . . .
C15 C 0.7991(7) 0.0486(5) 0.3135(5) 0.0382(18) Uani 1 1 d . . . . .
H15 H 0.840743 0.084981 0.366000 0.046 Uiso 1 1 calc R . . . .
C20 C 0.5600(8) 0.3509(6) 0.3861(5) 0.044(2) Uani 1 1 d . . . . .
H20 H 0.491280 0.374988 0.368149 0.052 Uiso 1 1 calc R . . . .
C42 C 0.7298(7) 0.6085(5) 0.2952(5) 0.0390(18) Uani 1 1 d . . . . .
HB H 0.796963 0.608357 0.257988 0.047 Uiso 1 1 calc R . . . .
C6 C 0.3965(8) 0.1772(5) 0.6881(5) 0.0419(19) Uani 1 1 d . . . . .
H6 H 0.315827 0.168676 0.714060 0.050 Uiso 1 1 calc R . . . .
C40 C 0.6320(9) 0.6324(5) 0.0862(5) 0.046(2) Uani 1 1 d . . . . .
HC H 0.710667 0.620834 0.107347 0.055 Uiso 1 1 calc R . . . .
C43 C 0.7611(8) 0.6625(5) 0.3765(5) 0.0404(19) Uani 1 1 d . . . . .
HD H 0.850624 0.696498 0.395523 0.048 Uiso 1 1 calc R . . . .
C28 C 0.5243(7) 0.3933(5) 0.1785(5) 0.0359(18) Uani 1 1 d . . . . .
C46 C 0.5030(7) 0.5605(5) 0.3227(5) 0.0360(17) Uani 1 1 d . . . . .
HE H 0.414017 0.524712 0.304745 0.043 Uiso 1 1 calc R . . . .
C8 C 0.6348(8) 0.2392(5) 0.6956(5) 0.046(2) Uani 1 1 d . . . . .
H8 H 0.716307 0.272236 0.728293 0.056 Uiso 1 1 calc R . . . .
C10 C 0.4640(7) -0.0295(5) 0.2276(4) 0.0316(16) Uani 1 1 d . . . . .
H10 H 0.394466 -0.064064 0.185740 0.038 Uiso 1 1 calc R . . . .
C7 C 0.5141(9) 0.2253(6) 0.7324(5) 0.045(2) Uani 1 1 d . . . . .
H7 H 0.515025 0.250378 0.789706 0.054 Uiso 1 1 calc R . . . .
C45 C 0.5315(8) 0.6159(5) 0.4008(5) 0.0397(18) Uani 1 1 d . . . . .
HF H 0.461792 0.620272 0.436319 0.048 Uiso 1 1 calc R . . . .
C14 C 0.8724(7) 0.0128(5) 0.2532(5) 0.044(2) Uani 1 1 d . . . . .
H14 H 0.966891 0.023158 0.263867 0.053 Uiso 1 1 calc R . . . .
C16 C 0.6299(7) 0.2274(5) 0.4217(4) 0.0323(16) Uani 1 1 d . . . . .
C27 C 0.5670(7) 0.4909(5) 0.1807(5) 0.0329(17) Uani 1 1 d . . . . .
HG H 0.652658 0.496684 0.153682 0.039 Uiso 1 1 calc R . . . .
C36 C 0.3873(9) 0.5999(6) 0.0665(6) 0.052(2) Uani 1 1 d . . . . .
C44 C 0.6614(8) 0.6663(5) 0.4293(5) 0.0412(19) Uani 1 1 d . . . . .
HH H 0.681745 0.703212 0.484658 0.049 Uiso 1 1 calc R . . . .
C32 C 0.7453(10) 0.2106(6) 0.1988(6) 0.058(2) Uani 1 1 d . . . . .
HI H 0.794346 0.166690 0.203901 0.069 Uiso 1 1 calc R . . . .
C33 C 0.8159(8) 0.2974(6) 0.1970(5) 0.049(2) Uani 1 1 d . . . . .
HJ H 0.911307 0.311080 0.200302 0.059 Uiso 1 1 calc R . . . .
C19 C 0.6887(9) 0.4048(6) 0.4054(5) 0.047(2) Uani 1 1 d . . . . .
H19 H 0.708999 0.464688 0.398701 0.057 Uiso 1 1 calc R . . . .
C13 C 0.8124(8) -0.0392(6) 0.1753(6) 0.050(2) Uani 1 1 d . . . . .
H13 H 0.866620 -0.061313 0.133224 0.060 Uiso 1 1 calc R . . . .
C12 C 0.6779(8) -0.0583(5) 0.1597(5) 0.045(2) Uani 1 1 d . . . . .
H12 H 0.637869 -0.095967 0.107110 0.054 Uiso 1 1 calc R . . . .
C29 C 0.4077(9) 0.2573(5) 0.1840(5) 0.050(2) Uani 1 1 d . . . . .
HK H 0.333726 0.208661 0.184715 0.060 Uiso 1 1 calc R . . . .
C22 C 0.0971(8) -0.1216(6) 0.2681(6) 0.047(2) Uani 1 1 d . . . . .
C18 C 0.7865(8) 0.3731(6) 0.4339(6) 0.054(2) Uani 1 1 d . . . . .
H18 H 0.875034 0.411094 0.448150 0.065 Uiso 1 1 calc R . . . .
C17 C 0.7570(8) 0.2836(5) 0.4424(5) 0.044(2) Uani 1 1 d . . . . .
H17 H 0.825957 0.261747 0.462867 0.053 Uiso 1 1 calc R . . . .
C39 C 0.6417(10) 0.6949(6) 0.0462(6) 0.059(2) Uani 1 1 d . . . . .
HL H 0.727468 0.727288 0.037758 0.070 Uiso 1 1 calc R . . . .
C25 C 0.1114(10) 0.2602(7) 0.3597(8) 0.075(3) Uani 1 1 d . . . . .
H25A H 0.192374 0.310842 0.375041 0.113 Uiso 1 1 calc GR . . . .
H25B H 0.040684 0.277840 0.394355 0.113 Uiso 1 1 calc GR . . . .
H25C H 0.080496 0.248253 0.302735 0.113 Uiso 1 1 calc GR . . . .
C35 C 0.2867(9) 0.5429(6) 0.0890(6) 0.055(2) Uani 1 1 d . . . . .
HM H 0.193880 0.538628 0.077513 0.066 Uiso 1 1 calc R . . . .
C49 C 0.1016(8) 0.4977(6) 0.2744(6) 0.050(2) Uani 1 1 d . . . . .
C37 C 0.3976(11) 0.6661(7) 0.0255(6) 0.065(3) Uani 1 1 d . . . . .
HN H 0.318362 0.677438 0.004892 0.078 Uiso 1 1 calc R . . . .
C38 C 0.5173(12) 0.7132(7) 0.0153(5) 0.066(3) Uani 1 1 d . . . . .
HO H 0.523390 0.758577 -0.011904 0.080 Uiso 1 1 calc R . . . .
C47 C 0.0639(10) 0.2272(8) 0.0898(6) 0.062(3) Uani 1 1 d . . . . .
C50 C 0.0614(10) 0.5460(8) 0.3561(7) 0.072(3) Uani 1 1 d . . . . .
HP H -0.036429 0.527655 0.356629 0.109 Uiso 1 1 calc GR . . . .
HQ H 0.088969 0.613465 0.367208 0.109 Uiso 1 1 calc GR . . . .
HR H 0.105237 0.528447 0.398014 0.109 Uiso 1 1 calc GR . . . .
C23 C -0.0033(10) -0.2128(7) 0.2476(8) 0.078(3) Uani 1 1 d . . . . .
H23A H 0.043659 -0.263563 0.233032 0.117 Uiso 1 1 calc GR . . . .
H23B H -0.065534 -0.218811 0.201534 0.117 Uiso 1 1 calc GR . . . .
H23C H -0.053734 -0.215593 0.294641 0.117 Uiso 1 1 calc GR . . . .
C48 C -0.0347(13) 0.1502(9) 0.0266(8) 0.101(4) Uani 1 1 d . . . . .
HS H -0.126545 0.150847 0.041543 0.152 Uiso 1 1 calc GR . . . .
HT H -0.015676 0.090060 0.023912 0.152 Uiso 1 1 calc GR . . . .
HU H -0.025557 0.159937 -0.026586 0.152 Uiso 1 1 calc GR . . . .
C1 C 0.5642(6) 0.0580(5) 0.3467(5) 0.0316(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.967(5) . ?
Zn1 O1 1.972(5) . ?
Zn1 N2 2.021(6) . ?
Zn1 N1 2.042(6) . ?
Zn2 O5 1.978(6) . ?
Zn2 O7 1.924(7) . ?
Zn2 N5 2.035(7) . ?
Zn2 N6 2.013(7) . ?
O3 C24 1.264(10) . ?
O4 C24 1.222(10) . ?
O1 C22 1.280(11) . ?
O5 C47 1.188(12) . ?
N8 C30 1.413(9) . ?
N8 C34 1.377(9) . ?
N8 C28 1.362(9) . ?
N3 C11 1.398(9) . ?
N3 C15 1.393(9) . ?
N3 C1 1.375(9) . ?
N2 C4 1.388(9) . ?
N2 C3 1.344(9) . ?
O2 C22 1.214(10) . ?
N7 C26 1.360(10) . ?
N7 C40 1.383(10) . ?
N7 C36 1.403(10) . ?
N4 C9 1.384(9) . ?
N4 C5 1.405(9) . ?
N4 C3 1.363(9) . ?
N1 C10 1.356(9) . ?
N1 C1 1.344(9) . ?
O7 C49 1.294(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.358(11) . ?
C30 C31 1.407(11) . ?
C30 C29 1.375(11) . ?
N5 C26 1.366(9) . ?
N5 C35 1.340(11) . ?
O8 C49 1.200(11) . ?
N6 C28 1.359(9) . ?
N6 C29 1.369(10) . ?
C2 H2 1.0000 . ?
C2 C3 1.472(10) . ?
C2 C16 1.551(10) . ?
C2 C1 1.478(10) . ?
C9 H9 0.9500 . ?
C9 C8 1.356(11) . ?
C24 C25 1.513(11) . ?
C11 C10 1.351(10) . ?
C11 C12 1.399(10) . ?
C31 H 0.9500 . ?
C31 C32 1.327(12) . ?
C21 H21 0.9500 . ?
C21 C20 1.402(10) . ?
C21 C16 1.399(10) . ?
C5 C6 1.422(11) . ?
C41 C42 1.388(10) . ?
C41 C46 1.376(10) . ?
C41 C27 1.536(10) . ?
O6 C47 1.249(12) . ?
C26 C27 1.476(10) . ?
C34 HA 0.9500 . ?
C34 C33 1.338(11) . ?
C15 H15 0.9500 . ?
C15 C14 1.349(11) . ?
C20 H20 0.9500 . ?
C20 C19 1.373(11) . ?
C42 HB 0.9500 . ?
C42 C43 1.396(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.352(11) . ?
C40 HC 0.9500 . ?
C40 C39 1.339(12) . ?
C43 HD 0.9500 . ?
C43 C44 1.379(11) . ?
C28 C27 1.470(10) . ?
C46 HE 0.9500 . ?
C46 C45 1.354(10) . ?
C8 H8 0.9500 . ?
C8 C7 1.405(12) . ?
C10 H10 0.9500 . ?
C7 H7 0.9500 . ?
C45 HF 0.9500 . ?
C45 C44 1.386(11) . ?
C14 H14 0.9500 . ?
C14 C13 1.396(12) . ?
C16 C17 1.374(10) . ?
C27 HG 1.0000 . ?
C36 C35 1.351(13) . ?
C36 C37 1.401(13) . ?
C44 HH 0.9500 . ?
C32 HI 0.9500 . ?
C32 C33 1.393(12) . ?
C33 HJ 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.350(12) . ?
C13 H13 0.9500 . ?
C13 C12 1.347(11) . ?
C12 H12 0.9500 . ?
C29 HK 0.9500 . ?
C22 C23 1.497(11) . ?
C18 H18 0.9500 . ?
C18 C17 1.408(11) . ?
C17 H17 0.9500 . ?
C39 HL 0.9500 . ?
C39 C38 1.485(14) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C35 HM 0.9500 . ?
C49 C50 1.501(13) . ?
C37 HN 0.9500 . ?
C37 C38 1.329(14) . ?
C38 HO 0.9500 . ?
C47 C48 1.516(15) . ?
C50 HP 0.9800 . ?
C50 HQ 0.9800 . ?
C50 HR 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C48 HS 0.9800 . ?
C48 HT 0.9800 . ?
C48 HU 0.9800 . ?

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
O3 Zn1 O1 120.2(2) . . ?
O3 Zn1 N2 112.2(2) . . ?
O3 Zn1 N1 104.2(2) . . ?
O1 Zn1 N2 107.4(3) . . ?
O1 Zn1 N1 118.3(2) . . ?
N2 Zn1 N1 90.9(2) . . ?
O5 Zn2 N5 109.3(3) . . ?
O5 Zn2 N6 113.2(3) . . ?
O7 Zn2 O5 119.8(2) . . ?
O7 Zn2 N5 109.9(3) . . ?
O7 Zn2 N6 109.2(3) . . ?
N6 Zn2 N5 92.0(3) . . ?
C24 O3 Zn1 109.4(5) . . ?
C22 O1 Zn1 106.5(5) . . ?
C47 O5 Zn2 110.8(6) . . ?
C34 N8 C30 120.2(6) . . ?
C28 N8 C30 109.3(6) . . ?
C28 N8 C34 130.4(6) . . ?
C15 N3 C11 122.0(6) . . ?
C1 N3 C11 108.5(6) . . ?
C1 N3 C15 129.4(6) . . ?
C4 N2 Zn1 127.2(5) . . ?
C3 N2 Zn1 124.8(5) . . ?
C3 N2 C4 107.1(6) . . ?
C26 N7 C40 130.1(7) . . ?
C26 N7 C36 107.5(7) . . ?
C40 N7 C36 122.4(7) . . ?
C9 N4 C5 121.8(7) . . ?
C3 N4 C9 129.5(6) . . ?
C3 N4 C5 108.6(6) . . ?
C10 N1 Zn1 128.7(5) . . ?
C1 N1 Zn1 122.9(5) . . ?
C1 N1 C10 108.3(6) . . ?
C49 O7 Zn2 112.0(6) . . ?
N2 C4 H4 125.0 . . ?
C5 C4 N2 110.0(7) . . ?
C5 C4 H4 125.0 . . ?
C31 C30 N8 119.2(7) . . ?
C29 C30 N8 105.0(6) . . ?
C29 C30 C31 135.8(8) . . ?
C26 N5 Zn2 124.1(6) . . ?
C35 N5 Zn2 129.1(6) . . ?
C35 N5 C26 106.5(7) . . ?
C28 N6 Zn2 123.2(6) . . ?
C28 N6 C29 108.8(7) . . ?
C29 N6 Zn2 127.8(5) . . ?
C3 C2 H2 107.0 . . ?
C3 C2 C16 110.2(6) . . ?
C3 C2 C1 114.8(6) . . ?
C16 C2 H2 107.0 . . ?
C1 C2 H2 107.0 . . ?
C1 C2 C16 110.4(6) . . ?
N4 C9 H9 120.4 . . ?
C8 C9 N4 119.1(7) . . ?
C8 C9 H9 120.4 . . ?
O3 C24 C25 115.9(9) . . ?
O4 C24 O3 123.5(8) . . ?
O4 C24 C25 120.6(8) . . ?
N3 C11 C12 117.3(6) . . ?
C10 C11 N3 105.2(6) . . ?
C10 C11 C12 137.4(7) . . ?
C30 C31 H 120.9 . . ?
C32 C31 C30 118.2(8) . . ?
C32 C31 H 120.9 . . ?
C20 C21 H21 120.4 . . ?
C16 C21 H21 120.4 . . ?
C16 C21 C20 119.2(7) . . ?
N4 C5 C6 117.8(7) . . ?
C4 C5 N4 105.3(7) . . ?
C4 C5 C6 136.8(7) . . ?
C42 C41 C27 120.3(6) . . ?
C46 C41 C42 119.0(7) . . ?
C46 C41 C27 120.7(6) . . ?
N2 C3 N4 109.0(6) . . ?
N2 C3 C2 127.4(7) . . ?
N4 C3 C2 123.5(6) . . ?
N7 C26 N5 109.0(7) . . ?
N7 C26 C27 124.0(6) . . ?
N5 C26 C27 126.7(7) . . ?
N8 C34 HA 120.4 . . ?
C33 C34 N8 119.1(7) . . ?
C33 C34 HA 120.4 . . ?
N3 C15 H15 121.0 . . ?
C14 C15 N3 118.1(7) . . ?
C14 C15 H15 121.0 . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.7(7) . . ?
C19 C20 H20 119.6 . . ?
C41 C42 HB 120.1 . . ?
C41 C42 C43 119.8(7) . . ?
C43 C42 HB 120.1 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.4(7) . . ?
C7 C6 H6 120.3 . . ?
N7 C40 HC 120.4 . . ?
C39 C40 N7 119.2(9) . . ?
C39 C40 HC 120.4 . . ?
C42 C43 HD 120.1 . . ?
C44 C43 C42 119.8(7) . . ?
C44 C43 HD 120.1 . . ?
N8 C28 C27 123.1(6) . . ?
N6 C28 N8 107.6(6) . . ?
N6 C28 C27 129.0(7) . . ?
C41 C46 HE 119.3 . . ?
C45 C46 C41 121.3(7) . . ?
C45 C46 HE 119.3 . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C7 120.4(8) . . ?
C7 C8 H8 119.8 . . ?
N1 C10 H10 124.8 . . ?
C11 C10 N1 110.4(6) . . ?
C11 C10 H10 124.8 . . ?
C6 C7 C8 121.5(8) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C46 C45 HF 119.7 . . ?
C46 C45 C44 120.5(7) . . ?
C44 C45 HF 119.7 . . ?
C15 C14 H14 119.3 . . ?
C15 C14 C13 121.4(7) . . ?
C13 C14 H14 119.3 . . ?
C21 C16 C2 119.4(6) . . ?
C17 C16 C2 121.8(7) . . ?
C17 C16 C21 118.8(7) . . ?
C41 C27 HG 106.7 . . ?
C26 C27 C41 112.6(6) . . ?
C26 C27 HG 106.7 . . ?
C28 C27 C41 110.4(6) . . ?
C28 C27 C26 113.1(6) . . ?
C28 C27 HG 106.7 . . ?
C35 C36 N7 105.2(7) . . ?
C35 C36 C37 136.4(9) . . ?
C37 C36 N7 118.4(9) . . ?
C43 C44 C45 119.4(7) . . ?
C43 C44 HH 120.3 . . ?
C45 C44 HH 120.3 . . ?
C31 C32 HI 118.8 . . ?
C31 C32 C33 122.4(8) . . ?
C33 C32 HI 118.8 . . ?
C34 C33 C32 120.8(8) . . ?
C34 C33 HJ 119.6 . . ?
C32 C33 HJ 119.6 . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.5(8) . . ?
C18 C19 H19 119.8 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.3(8) . . ?
C12 C13 H13 119.8 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(8) . . ?
C13 C12 H12 119.6 . . ?
C30 C29 HK 125.3 . . ?
N6 C29 C30 109.4(7) . . ?
N6 C29 HK 125.3 . . ?
O1 C22 C23 115.3(9) . . ?
O2 C22 O1 122.6(8) . . ?
O2 C22 C23 122.1(9) . . ?
C19 C18 H18 120.1 . . ?
C19 C18 C17 119.7(7) . . ?
C17 C18 H18 120.1 . . ?
C16 C17 C18 121.0(8) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C40 C39 HL 120.3 . . ?
C40 C39 C38 119.4(9) . . ?
C38 C39 HL 120.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C35 C36 111.8(7) . . ?
N5 C35 HM 124.1 . . ?
C36 C35 HM 124.1 . . ?
O7 C49 C50 115.5(9) . . ?
O8 C49 O7 121.6(9) . . ?
O8 C49 C50 122.8(9) . . ?
C36 C37 HN 119.8 . . ?
C38 C37 C36 120.5(10) . . ?
C38 C37 HN 119.8 . . ?
C39 C38 HO 119.9 . . ?
C37 C38 C39 120.1(9) . . ?
C37 C38 HO 119.9 . . ?
O5 C47 O6 123.7(10) . . ?
O5 C47 C48 118.5(11) . . ?
O6 C47 C48 117.8(11) . . ?
C49 C50 HP 109.5 . . ?
C49 C50 HQ 109.5 . . ?
C49 C50 HR 109.5 . . ?
HP C50 HQ 109.5 . . ?
HP C50 HR 109.5 . . ?
HQ C50 HR 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C47 C48 HS 109.5 . . ?
C47 C48 HT 109.5 . . ?
C47 C48 HU 109.5 . . ?
HS C48 HT 109.5 . . ?
HS C48 HU 109.5 . . ?
HT C48 HU 109.5 . . ?
N3 C1 C2 123.4(6) . . ?
N1 C1 N3 107.5(6) . . ?
N1 C1 C2 128.4(6) . . ?

_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 0.140 -0.360 0.000 309.8 90.0 ?
2 -0.077 0.182 0.545 12.3 13.3 ?
3 0.227 0.446 0.462 22.0 3.2 ?
4 -0.227 0.554 0.538 22.0 3.3 ?
5 0.077 0.818 0.455 12.3 13.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.141
_oxdiff_exptl_absorpt_empirical_full_min 0.708
