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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2006585'
loop_
_audit_author_name
_audit_author_address
'Dong-Dong Zhou'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2020-07-23 downloaded from the CCDC.
;
_audit_creation_date             2020-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C234 H180 N18 O36 Zn9'
_chemical_formula_sum            'C234 H180 N18 O36 Zn9'
_chemical_formula_weight         4408.28
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     C4A-AC3-CACL2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   18.65740(10)
_cell_length_b                   25.50650(10)
_cell_length_c                   21.35040(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10160.33(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24897
_cell_measurement_temperature    250.01(10)
_cell_measurement_theta_max      72.6260
_cell_measurement_theta_min      3.5740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.807
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4536
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49301
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.703
_diffrn_reflns_theta_min         3.466
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  -6.00   1.00    3.00    --  -40.20 125.00 150.00   81
  2  ω    -64.00  34.00   1.00    3.00    --  -40.20  38.00  90.00   98
  3  ω   -112.00 -12.00   1.00    3.00    --  -40.20 -57.00 -60.00  100
  4  ω     31.00 131.00   1.00   15.00    --  103.61 -15.00  90.00  100
  5  ω     75.00 176.00   1.00   15.00    --  103.61  61.00  60.00  101
  6  ω     31.00 122.00   1.00   15.00    --  103.61 -61.00 120.00   91
  7  ω     27.00 114.00   1.00   15.00    --  103.61 -30.00 -90.00   87
  8  ω     71.00 113.00   1.00   15.00    --  103.61-125.00  90.00   42
  9  ω     50.00 136.00   1.00   15.00    --  103.61 -77.00 -90.00   86
 10  ω    123.00 133.00   1.00   15.00    --  103.61  45.00 -90.00   10
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0453847000
_diffrn_orient_matrix_UB_12      0.0328123000
_diffrn_orient_matrix_UB_13      -0.0458801000
_diffrn_orient_matrix_UB_21      -0.0680482000
_diffrn_orient_matrix_UB_22      0.0288890000
_diffrn_orient_matrix_UB_23      -0.0219386000
_diffrn_orient_matrix_UB_31      0.0114929000
_diffrn_orient_matrix_UB_32      0.0416670000
_diffrn_orient_matrix_UB_33      0.0511647000
_diffrn_oxdiff_digest_frames     
;
014a1f405931892c021138fc30e5c6a99e000294e88
;
_diffrn_oxdiff_digest_hkl        
;
017eab4c051a79f5a2d969bec96ce8ff9ca196
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                17992
_reflns_number_total             19671
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_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         0.617
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 7642 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1348
_refine_ls_number_reflns         19671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.031
_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)+(0.0412P)²+2.1085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0802
_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 Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C12(H12), C14(H14),
 C15(H15), C18(H18), C21(H21), C22(H22), C23(H23), C25(H25), C27(H27), C30(H30),
  C31(H31), C34(H34), C35(H35), C36(H36), C38(H38), C40(H40), C43(H43),
 C44(H44), C47(H47), C48(H48), C49(H49), C51(H51), C53(H53), C54(H54), C57(H57),
  C60(H60), C61(H61), C62(H62), C64(H64), C66(H66), C69(H69), C70(H70),
 C73(H73), C74(H74), C75(H75), C77(H77), C79(H79), C80(H80), C83(H83), C86(H86),
  C87(H87), C88(H88), C90(H90), C92(H92), C93(H93), C96(H96), C99(H99),
 C100(H100), C101(H101), C103(H103), C105(H105), C108(H108), C109(H109),
 C112(H112), C113(H113), C114(H114), C116(H116)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C19(H19A,H19B,H19C), C32(H32A,H32B,H32C), C45(H45A,H45B,
 H45C), C58(H58A,H58B,H58C), C71(H71A,H71B,H71C), C84(H84A,H84B,H84C), C97(H97A,
 H97B,H97C), C110(H11A,H11B,H11C)
;
_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 0.5000 1.0000 0.85486(2) 0.03986(13) Uani 1 2 d S T P . .
Zn2 Zn 0.50852(2) 0.68340(2) 0.49827(2) 0.03489(9) Uani 1 1 d . . . . .
Zn3 Zn 0.50398(2) 0.34905(2) 0.16618(2) 0.03414(9) Uani 1 1 d . . . . .
Zn4 Zn 0.49927(2) 0.32953(2) 0.81250(2) 0.02915(8) Uani 1 1 d . . . . .
Zn5 Zn 0.5000 0.0000 0.47905(2) 0.03003(11) Uani 1 2 d S T P . .
Zn6 Zn 0.5000 1.0000 0.14367(2) 0.03033(11) Uani 1 2 d S T P . .
O1 O 0.46510(13) 0.73368(9) 0.55689(11) 0.0459(5) Uani 1 1 d . . . . .
O2 O 0.39251(15) 0.73993(10) 0.47513(12) 0.0534(6) Uani 1 1 d . . . . .
O3 O 0.51930(13) 0.61550(9) 0.57760(11) 0.0488(6) Uani 1 1 d . . . . .
O4 O 0.60413(14) 0.64848(9) 0.51910(12) 0.0512(6) Uani 1 1 d . . . . .
O5 O 0.46324(14) 0.40211(9) 0.22418(11) 0.0462(5) Uani 1 1 d . . . . .
O6 O 0.38872(15) 0.40443(10) 0.14381(12) 0.0536(6) Uani 1 1 d . . . . .
O7 O 0.52400(15) 0.28756(10) 0.24337(13) 0.0592(7) Uani 1 1 d . . . . .
O8 O 0.60551(17) 0.31571(11) 0.18051(15) 0.0704(8) Uani 1 1 d . . . . .
O9 O 0.47190(14) 0.05988(10) -0.08384(12) 0.0540(6) Uani 1 1 d . . . . .
O10 O 0.38323(19) 0.03187(12) -0.13804(15) 0.0788(10) Uani 1 1 d . . . . .
O11 O 0.45856(14) 0.38090(9) 0.87417(12) 0.0494(6) Uani 1 1 d . . . . .
O12 O 0.38655(17) 0.38743(13) 0.79175(15) 0.0739(9) Uani 1 1 d . . . . .
O13 O 0.53841(15) 0.27538(9) 0.87341(12) 0.0533(6) Uani 1 1 d . . . . .
O14 O 0.60632(16) 0.27087(12) 0.78877(14) 0.0678(8) Uani 1 1 d . . . . .
O15 O 0.45554(13) 0.05152(9) 0.53757(11) 0.0440(5) Uani 1 1 d . . . . .
O16 O 0.38300(15) 0.05576(11) 0.45527(12) 0.0582(7) Uani 1 1 d . . . . .
O17 O 0.53965(14) 0.94769(9) 0.20541(12) 0.0508(6) Uani 1 1 d . . . . .
O18 O 0.60492(15) 0.93687(13) 0.11964(14) 0.0684(8) Uani 1 1 d . . . . .
N1 N 0.45073(16) 0.95042(10) 0.78922(13) 0.0433(6) Uani 1 1 d . . . . .
N2 N 0.45358(15) 0.63291(9) 0.43984(12) 0.0364(5) Uani 1 1 d . . . . .
N3 N 0.55967(14) 0.73088(10) 0.43250(12) 0.0373(5) Uani 1 1 d . . . . .
N4 N 0.44747(14) 0.29467(9) 0.11300(12) 0.0371(5) Uani 1 1 d . . . . .
N5 N 0.55681(14) 0.38202(9) 0.75914(12) 0.0339(5) Uani 1 1 d . . . . .
N6 N 0.44492(13) 0.28133(9) 0.75186(11) 0.0322(5) Uani 1 1 d . . . . .
N7 N 0.55505(13) 0.05150(9) 0.42325(12) 0.0343(5) Uani 1 1 d . . . . .
N8 N 0.55871(14) 0.04777(9) 1.08618(12) 0.0347(5) Uani 1 1 d . . . . .
N9 N 0.44868(14) 0.60370(10) 1.09741(12) 0.0365(5) Uani 1 1 d . . . . .
C1 C 0.4224(2) 0.97193(11) 0.73731(16) 0.0466(8) Uani 1 1 d . . . . .
H1 H 0.4247 1.0082 0.7337 0.056 Uiso 1 1 calc R . . . .
C2 C 0.3903(2) 0.94489(12) 0.68912(16) 0.0435(7) Uani 1 1 d . . . . .
C3 C 0.38538(17) 0.88988(11) 0.69495(14) 0.0370(6) Uani 1 1 d . . . . .
C4 C 0.4136(2) 0.86752(12) 0.74907(16) 0.0450(8) Uani 1 1 d . . . . .
H4 H 0.4111 0.8314 0.7546 0.054 Uiso 1 1 calc R . . . .
C5 C 0.4450(2) 0.89809(12) 0.79442(16) 0.0452(8) Uani 1 1 d . . . . .
H5 H 0.4630 0.8819 0.8301 0.054 Uiso 1 1 calc R . . . .
C6 C 0.3643(3) 0.97460(15) 0.63266(18) 0.0671(12) Uani 1 1 d . . . . .
H6A H 0.3750 0.9550 0.5954 0.101 Uiso 1 1 calc GR . . . .
H6B H 0.3878 1.0080 0.6308 0.101 Uiso 1 1 calc GR . . . .
H6C H 0.3134 0.9797 0.6357 0.101 Uiso 1 1 calc GR . . . .
C7 C 0.35349(17) 0.85766(11) 0.64506(15) 0.0372(6) Uani 1 1 d . . . . .
C8 C 0.28303(18) 0.86633(13) 0.62483(16) 0.0438(7) Uani 1 1 d . . . . .
H8 H 0.2551 0.8914 0.6449 0.053 Uiso 1 1 calc R . . . .
C9 C 0.25443(19) 0.83826(15) 0.57566(17) 0.0477(8) Uani 1 1 d . . . . .
H9 H 0.2074 0.8442 0.5631 0.057 Uiso 1 1 calc R . . . .
C10 C 0.29580(18) 0.80113(14) 0.54483(16) 0.0436(7) Uani 1 1 d . . . . .
H10 H 0.2771 0.7831 0.5107 0.052 Uiso 1 1 calc R . . . .
C11 C 0.36506(16) 0.79102(11) 0.56498(14) 0.0360(6) Uani 1 1 d . . . . .
C12 C 0.39339(16) 0.81843(11) 0.61555(14) 0.0358(6) Uani 1 1 d . . . . .
H12 H 0.4392 0.8106 0.6298 0.043 Uiso 1 1 calc R . . . .
C13 C 0.40975(17) 0.75200(11) 0.52919(15) 0.0367(6) Uani 1 1 d . . . . .
C14 C 0.43131(19) 0.65017(12) 0.38356(14) 0.0418(7) Uani 1 1 d . . . . .
H14 H 0.4372 0.6854 0.3738 0.050 Uiso 1 1 calc R . . . .
C15 C 0.40023(19) 0.61779(12) 0.33994(15) 0.0411(7) Uani 1 1 d . . . . .
H15 H 0.3869 0.6311 0.3011 0.049 Uiso 1 1 calc R . . . .
C16 C 0.38859(16) 0.56510(11) 0.35351(13) 0.0332(6) Uani 1 1 d . . . . .
C17 C 0.40815(18) 0.54720(12) 0.41344(14) 0.0379(6) Uani 1 1 d . . . . .
C18 C 0.44036(18) 0.58245(11) 0.45374(14) 0.0377(6) Uani 1 1 d . . . . .
H18 H 0.4538 0.5704 0.4932 0.045 Uiso 1 1 calc R . . . .
C19 C 0.3930(3) 0.49194(14) 0.43481(17) 0.0631(11) Uani 1 1 d . . . . .
H19A H 0.3425 0.4852 0.4321 0.095 Uiso 1 1 calc GR . . . .
H19B H 0.4085 0.4878 0.4774 0.095 Uiso 1 1 calc GR . . . .
H19C H 0.4184 0.4677 0.4086 0.095 Uiso 1 1 calc GR . . . .
C20 C 0.35600(17) 0.53121(11) 0.30517(14) 0.0347(6) Uani 1 1 d . . . . .
C21 C 0.28831(18) 0.54345(13) 0.28146(16) 0.0439(7) Uani 1 1 d . . . . .
H21 H 0.2626 0.5712 0.2986 0.053 Uiso 1 1 calc R . . . .
C22 C 0.25920(19) 0.51478(13) 0.23287(17) 0.0477(8) Uani 1 1 d . . . . .
H22 H 0.2137 0.5229 0.2180 0.057 Uiso 1 1 calc R . . . .
C23 C 0.29738(18) 0.47403(13) 0.20612(15) 0.0433(7) Uani 1 1 d . . . . .
H23 H 0.2780 0.4553 0.1728 0.052 Uiso 1 1 calc R . . . .
C24 C 0.36465(16) 0.46127(11) 0.22910(14) 0.0347(6) Uani 1 1 d . . . . .
C25 C 0.39327(16) 0.48903(10) 0.27940(13) 0.0335(6) Uani 1 1 d . . . . .
H25 H 0.4375 0.4794 0.2959 0.040 Uiso 1 1 calc R . . . .
C26 C 0.40748(18) 0.41944(11) 0.19644(15) 0.0380(7) Uani 1 1 d . . . . .
C27 C 0.41776(18) 0.31050(11) 0.05898(14) 0.0388(6) Uani 1 1 d . . . . .
H27 H 0.4197 0.3460 0.0493 0.047 Uiso 1 1 calc R . . . .
C28 C 0.38440(18) 0.27750(12) 0.01671(14) 0.0391(7) Uani 1 1 d . . . . .
C29 C 0.38108(17) 0.22383(11) 0.03138(14) 0.0356(6) Uani 1 1 d . . . . .
C30 C 0.41084(19) 0.20762(12) 0.08831(16) 0.0425(7) Uani 1 1 d . . . . .
H30 H 0.4091 0.1725 0.0998 0.051 Uiso 1 1 calc R . . . .
C31 C 0.44260(18) 0.24367(11) 0.12715(15) 0.0406(7) Uani 1 1 d . . . . .
H31 H 0.4616 0.2321 0.1650 0.049 Uiso 1 1 calc R . . . .
C32 C 0.3554(2) 0.30055(14) -0.04286(17) 0.0593(10) Uani 1 1 d . . . . .
H32A H 0.3683 0.2785 -0.0775 0.089 Uiso 1 1 calc GR . . . .
H32B H 0.3752 0.3349 -0.0490 0.089 Uiso 1 1 calc GR . . . .
H32C H 0.3041 0.3029 -0.0402 0.089 Uiso 1 1 calc GR . . . .
C33 C 0.34902(16) 0.18493(11) -0.01213(14) 0.0371(6) Uani 1 1 d . . . . .
C34 C 0.27909(17) 0.19063(13) -0.03458(17) 0.0451(7) Uani 1 1 d . . . . .
H34 H 0.2512 0.2187 -0.0212 0.054 Uiso 1 1 calc R . . . .
C35 C 0.25111(19) 0.15486(15) -0.07652(18) 0.0494(8) Uani 1 1 d . . . . .
H35 H 0.2046 0.1590 -0.0914 0.059 Uiso 1 1 calc R . . . .
C36 C 0.29217(19) 0.11280(14) -0.09639(16) 0.0462(8) Uani 1 1 d . . . . .
H36 H 0.2729 0.0885 -0.1242 0.055 Uiso 1 1 calc R . . . .
C37 C 0.36196(18) 0.10666(12) -0.07504(14) 0.0380(6) Uani 1 1 d . . . . .
C38 C 0.39006(17) 0.14235(11) -0.03231(14) 0.0363(6) Uani 1 1 d . . . . .
H38 H 0.4364 0.1378 -0.0171 0.044 Uiso 1 1 calc R . . . .
C39 C 0.4081(2) 0.06334(13) -0.10015(15) 0.0470(8) Uani 1 1 d . . . . .
C40 C 0.58815(16) 0.36668(11) 0.70572(14) 0.0335(6) Uani 1 1 d . . . . .
H40 H 0.5860 0.3313 0.6954 0.040 Uiso 1 1 calc R . . . .
C41 C 0.62343(16) 0.39998(11) 0.66496(14) 0.0326(6) Uani 1 1 d . . . . .
C42 C 0.62541(16) 0.45345(11) 0.68071(14) 0.0331(6) Uani 1 1 d . . . . .
C43 C 0.59440(18) 0.46919(11) 0.73699(15) 0.0398(7) Uani 1 1 d . . . . .
H43 H 0.5963 0.5042 0.7490 0.048 Uiso 1 1 calc R . . . .
C44 C 0.56091(18) 0.43299(11) 0.77484(15) 0.0389(7) Uani 1 1 d . . . . .
H44 H 0.5406 0.4441 0.8123 0.047 Uiso 1 1 calc R . . . .
C45 C 0.65472(19) 0.37733(13) 0.60626(15) 0.0433(7) Uani 1 1 d . . . . .
H45A H 0.7050 0.3712 0.6122 0.065 Uiso 1 1 calc GR . . . .
H45B H 0.6479 0.4015 0.5723 0.065 Uiso 1 1 calc GR . . . .
H45C H 0.6313 0.3448 0.5967 0.065 Uiso 1 1 calc GR . . . .
C46 C 0.65503(16) 0.49432(12) 0.63816(13) 0.0343(6) Uani 1 1 d . . . . .
C47 C 0.72432(16) 0.49201(13) 0.61355(14) 0.0400(7) Uani 1 1 d . . . . .
H47 H 0.7542 0.4640 0.6235 0.048 Uiso 1 1 calc R . . . .
C48 C 0.74864(17) 0.53162(13) 0.57418(16) 0.0440(7) Uani 1 1 d . . . . .
H48 H 0.7951 0.5304 0.5585 0.053 Uiso 1 1 calc R . . . .
C49 C 0.70407(17) 0.57271(12) 0.55837(15) 0.0406(7) Uani 1 1 d . . . . .
H49 H 0.7207 0.5991 0.5321 0.049 Uiso 1 1 calc R . . . .
C50 C 0.63448(16) 0.57487(11) 0.58143(13) 0.0335(6) Uani 1 1 d . . . . .
C51 C 0.61073(16) 0.53599(11) 0.62192(14) 0.0338(6) Uani 1 1 d . . . . .
H51 H 0.5646 0.5378 0.6384 0.041 Uiso 1 1 calc R . . . .
C52 C 0.58251(18) 0.61554(11) 0.55908(14) 0.0373(6) Uani 1 1 d . . . . .
C53 C 0.56453(18) 0.10158(12) 0.44133(15) 0.0404(7) Uani 1 1 d . . . . .
H53 H 0.5479 0.1121 0.4804 0.049 Uiso 1 1 calc R . . . .
C54 C 0.59826(18) 0.13772(12) 0.40329(16) 0.0421(7) Uani 1 1 d . . . . .
H54 H 0.6037 0.1721 0.4169 0.050 Uiso 1 1 calc R . . . .
C55 C 0.62402(16) 0.12305(11) 0.34504(15) 0.0341(6) Uani 1 1 d . . . . .
C56 C 0.61607(16) 0.07068(11) 0.32658(14) 0.0349(6) Uani 1 1 d . . . . .
C57 C 0.58111(16) 0.03730(11) 0.36728(14) 0.0351(6) Uani 1 1 d . . . . .
H57 H 0.5752 0.0026 0.3550 0.042 Uiso 1 1 calc R . . . .
C58 C 0.6429(2) 0.04945(14) 0.26521(16) 0.0512(9) Uani 1 1 d . . . . .
H58A H 0.6328 0.0741 0.2324 0.077 Uiso 1 1 calc GR . . . .
H58B H 0.6194 0.0168 0.2563 0.077 Uiso 1 1 calc GR . . . .
H58C H 0.6937 0.0438 0.2677 0.077 Uiso 1 1 calc GR . . . .
C59 C 0.65517(17) 0.16353(11) 0.30267(15) 0.0352(6) Uani 1 1 d . . . . .
C60 C 0.72477(17) 0.16018(13) 0.27958(17) 0.0425(7) Uani 1 1 d . . . . .
H60 H 0.7540 0.1323 0.2911 0.051 Uiso 1 1 calc R . . . .
C61 C 0.75062(18) 0.19865(14) 0.23924(17) 0.0473(8) Uani 1 1 d . . . . .
H61 H 0.7973 0.1966 0.2242 0.057 Uiso 1 1 calc R . . . .
C62 C 0.70703(19) 0.23995(13) 0.22149(16) 0.0451(7) Uani 1 1 d . . . . .
H62 H 0.7244 0.2654 0.1942 0.054 Uiso 1 1 calc R . . . .
C63 C 0.63736(17) 0.24357(11) 0.24427(14) 0.0378(6) Uani 1 1 d . . . . .
C64 C 0.61222(17) 0.20564(11) 0.28555(15) 0.0365(6) Uani 1 1 d . . . . .
H64 H 0.5662 0.2085 0.3019 0.044 Uiso 1 1 calc R . . . .
C65 C 0.5857(2) 0.28507(12) 0.22221(16) 0.0478(8) Uani 1 1 d . . . . .
C66 C 0.42566(18) 0.62346(11) 1.04279(15) 0.0391(7) Uani 1 1 d . . . . .
H66 H 0.4333 0.6590 1.0356 0.047 Uiso 1 1 calc R . . . .
C67 C 0.39159(16) 0.59531(11) 0.99665(15) 0.0362(6) Uani 1 1 d . . . . .
C68 C 0.38096(15) 0.54162(11) 1.00744(14) 0.0333(6) Uani 1 1 d . . . . .
C69 C 0.4038(2) 0.52090(13) 1.06400(16) 0.0455(8) Uani 1 1 d . . . . .
H69 H 0.3970 0.4855 1.0726 0.055 Uiso 1 1 calc R . . . .
C70 C 0.43645(19) 0.55275(12) 1.10756(16) 0.0439(7) Uani 1 1 d . . . . .
H70 H 0.4506 0.5382 1.1456 0.053 Uiso 1 1 calc R . . . .
C71 C 0.3677(2) 0.62240(14) 0.93772(16) 0.0542(9) Uani 1 1 d . . . . .
H71A H 0.3167 0.6271 0.9387 0.081 Uiso 1 1 calc GR . . . .
H71B H 0.3804 0.6014 0.9021 0.081 Uiso 1 1 calc GR . . . .
H71C H 0.3907 0.6560 0.9347 0.081 Uiso 1 1 calc GR . . . .
C72 C 0.34793(16) 0.50733(11) 0.95873(13) 0.0343(6) Uani 1 1 d . . . . .
C73 C 0.27744(18) 0.51490(12) 0.93958(16) 0.0431(7) Uani 1 1 d . . . . .
H73 H 0.2495 0.5404 0.9589 0.052 Uiso 1 1 calc R . . . .
C74 C 0.24850(18) 0.48463(13) 0.89196(17) 0.0467(8) Uani 1 1 d . . . . .
H74 H 0.2010 0.4895 0.8799 0.056 Uiso 1 1 calc R . . . .
C75 C 0.29003(17) 0.44736(13) 0.86243(16) 0.0432(7) Uani 1 1 d . . . . .
H75 H 0.2710 0.4278 0.8296 0.052 Uiso 1 1 calc R . . . .
C76 C 0.36002(16) 0.43898(11) 0.88152(15) 0.0361(6) Uani 1 1 d . . . . .
C77 C 0.38884(16) 0.46828(11) 0.93031(14) 0.0347(6) Uani 1 1 d . . . . .
H77 H 0.4353 0.4618 0.9440 0.042 Uiso 1 1 calc R . . . .
C78 C 0.40415(19) 0.39941(12) 0.84649(17) 0.0441(8) Uani 1 1 d . . . . .
C79 C 0.42482(17) 0.29910(11) 0.69549(14) 0.0382(6) Uani 1 1 d . . . . .
H79 H 0.4329 0.3341 0.6855 0.046 Uiso 1 1 calc R . . . .
C80 C 0.39245(18) 0.26710(11) 0.65168(14) 0.0373(7) Uani 1 1 d . . . . .
H80 H 0.3797 0.2805 0.6128 0.045 Uiso 1 1 calc R . . . .
C81 C 0.37897(15) 0.21495(11) 0.66570(14) 0.0318(6) Uani 1 1 d . . . . .
C82 C 0.39739(17) 0.19638(11) 0.72519(15) 0.0372(6) Uani 1 1 d . . . . .
C83 C 0.43029(17) 0.23108(11) 0.76593(14) 0.0365(6) Uani 1 1 d . . . . .
H83 H 0.4431 0.2189 0.8054 0.044 Uiso 1 1 calc R . . . .
C84 C 0.3801(3) 0.14198(14) 0.7474(2) 0.0646(12) Uani 1 1 d . . . . .
H84A H 0.3298 0.1355 0.7421 0.097 Uiso 1 1 calc GR . . . .
H84B H 0.3924 0.1387 0.7909 0.097 Uiso 1 1 calc GR . . . .
H84C H 0.4070 0.1170 0.7234 0.097 Uiso 1 1 calc GR . . . .
C85 C 0.34611(16) 0.18058(11) 0.61717(14) 0.0349(6) Uani 1 1 d . . . . .
C86 C 0.27738(18) 0.19060(14) 0.59509(17) 0.0462(8) Uani 1 1 d . . . . .
H86 H 0.2510 0.2181 0.6120 0.055 Uiso 1 1 calc R . . . .
C87 C 0.2478(2) 0.15992(16) 0.54809(19) 0.0551(10) Uani 1 1 d . . . . .
H87 H 0.2011 0.1660 0.5347 0.066 Uiso 1 1 calc R . . . .
C88 C 0.28787(19) 0.12031(14) 0.52132(16) 0.0463(8) Uani 1 1 d . . . . .
H88 H 0.2685 0.1003 0.4891 0.056 Uiso 1 1 calc R . . . .
C89 C 0.35687(16) 0.11012(11) 0.54221(14) 0.0347(6) Uani 1 1 d . . . . .
C90 C 0.38568(16) 0.13970(11) 0.59090(14) 0.0343(6) Uani 1 1 d . . . . .
H90 H 0.4313 0.1322 0.6059 0.041 Uiso 1 1 calc R . . . .
C91 C 0.40073(17) 0.06920(11) 0.50911(15) 0.0383(7) Uani 1 1 d . . . . .
C92 C 0.58501(17) 0.02884(11) 1.03172(14) 0.0369(6) Uani 1 1 d . . . . .
H92 H 0.5808 -0.0068 1.0232 0.044 Uiso 1 1 calc R . . . .
C93 C 0.61789(17) 0.06088(11) 0.98858(14) 0.0364(6) Uani 1 1 d . . . . .
H93 H 0.6352 0.0468 0.9514 0.044 Uiso 1 1 calc R . . . .
C94 C 0.62526(15) 0.11411(11) 1.00036(14) 0.0330(6) Uani 1 1 d . . . . .
C95 C 0.60178(17) 0.13384(12) 1.05828(15) 0.0376(6) Uani 1 1 d . . . . .
C96 C 0.56854(17) 0.09885(12) 1.09858(15) 0.0377(6) Uani 1 1 d . . . . .
H96 H 0.5520 0.1116 1.1367 0.045 Uiso 1 1 calc R . . . .
C97 C 0.6129(3) 0.18953(15) 1.07864(19) 0.0626(11) Uani 1 1 d . . . . .
H97A H 0.6620 0.1992 1.0719 0.094 Uiso 1 1 calc GR . . . .
H97B H 0.6016 0.1928 1.1223 0.094 Uiso 1 1 calc GR . . . .
H97C H 0.5823 0.2122 1.0547 0.094 Uiso 1 1 calc GR . . . .
C98 C 0.65555(16) 0.14846(11) 0.95085(14) 0.0347(6) Uani 1 1 d . . . . .
C99 C 0.72243(18) 0.13854(13) 0.92491(16) 0.0423(7) Uani 1 1 d . . . . .
H99 H 0.7505 0.1115 0.9407 0.051 Uiso 1 1 calc R . . . .
C100 C 0.74770(19) 0.16881(14) 0.87549(17) 0.0494(8) Uani 1 1 d . . . . .
H100 H 0.7931 0.1626 0.8591 0.059 Uiso 1 1 calc R . . . .
C101 C 0.70574(18) 0.20792(13) 0.85072(16) 0.0461(8) Uani 1 1 d . . . . .
H101 H 0.7227 0.2279 0.8174 0.055 Uiso 1 1 calc R . . . .
C102 C 0.63785(17) 0.21776(11) 0.87536(15) 0.0372(6) Uani 1 1 d . . . . .
C103 C 0.61354(16) 0.18894(11) 0.92620(14) 0.0349(6) Uani 1 1 d . . . . .
H103 H 0.5692 0.1965 0.9439 0.042 Uiso 1 1 calc R . . . .
C104 C 0.59171(19) 0.25773(11) 0.84355(17) 0.0435(8) Uani 1 1 d . . . . .
C105 C 0.58905(17) 0.70879(11) 0.38156(14) 0.0373(6) Uani 1 1 d . . . . .
H105 H 0.5864 0.6725 0.3779 0.045 Uiso 1 1 calc R . . . .
C106 C 0.62286(16) 0.73603(11) 0.33423(14) 0.0351(6) Uani 1 1 d . . . . .
C107 C 0.62683(16) 0.79070(11) 0.34033(14) 0.0345(6) Uani 1 1 d . . . . .
C108 C 0.59774(19) 0.81379(12) 0.39364(15) 0.0435(7) Uani 1 1 d . . . . .
H108 H 0.6001 0.8499 0.3990 0.052 Uiso 1 1 calc R . . . .
C109 C 0.5653(2) 0.78272(12) 0.43857(15) 0.0430(7) Uani 1 1 d . . . . .
H109 H 0.5467 0.7986 0.4743 0.052 Uiso 1 1 calc R . . . .
C110 C 0.6505(2) 0.70604(13) 0.27879(16) 0.0467(8) Uani 1 1 d . . . . .
H11A H 0.6406 0.7253 0.2411 0.070 Uiso 1 1 calc GR . . . .
H11B H 0.6273 0.6725 0.2768 0.070 Uiso 1 1 calc GR . . . .
H11C H 0.7013 0.7011 0.2829 0.070 Uiso 1 1 calc GR . . . .
C111 C 0.65732(17) 0.82406(12) 0.28979(15) 0.0347(6) Uani 1 1 d . . . . .
C112 C 0.72686(17) 0.81699(13) 0.26775(16) 0.0395(7) Uani 1 1 d . . . . .
H112 H 0.7565 0.7923 0.2867 0.047 Uiso 1 1 calc R . . . .
C113 C 0.75237(18) 0.84635(14) 0.21793(17) 0.0456(7) Uani 1 1 d . . . . .
H113 H 0.7993 0.8419 0.2041 0.055 Uiso 1 1 calc R . . . .
C114 C 0.70819(17) 0.88220(13) 0.18882(16) 0.0434(7) Uani 1 1 d . . . . .
H114 H 0.7248 0.9011 0.1546 0.052 Uiso 1 1 calc R . . . .
C115 C 0.63888(16) 0.89006(11) 0.21063(15) 0.0363(6) Uani 1 1 d . . . . .
C116 C 0.61400(16) 0.86182(11) 0.26195(15) 0.0354(6) Uani 1 1 d . . . . .
H116 H 0.5683 0.8682 0.2777 0.042 Uiso 1 1 calc R . . . .
C117 C 0.59181(18) 0.92784(11) 0.17624(17) 0.0439(8) 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 O9 2.079(2) 1_566 ?
Zn1 O9 2.079(2) 2_666 ?
Zn1 O10 2.330(3) 2_666 ?
Zn1 O10 2.330(3) 1_566 ?
Zn1 N1 2.100(3) . ?
Zn1 N1 2.100(3) 2_675 ?
Zn1 C39 2.544(3) 2_666 ?
Zn1 C39 2.544(3) 1_566 ?
Zn2 O1 1.967(2) . ?
Zn2 O3 2.431(2) . ?
Zn2 O4 2.043(2) . ?
Zn2 N2 2.065(3) . ?
Zn2 N3 2.086(3) . ?
Zn2 C52 2.566(3) . ?
Zn3 O5 1.986(2) . ?
Zn3 O7 2.306(3) . ?
Zn3 O8 2.099(3) . ?
Zn3 N4 2.079(3) . ?
Zn3 N9 2.095(3) 2_664 ?
Zn3 C65 2.534(3) . ?
Zn4 O11 2.007(2) . ?
Zn4 O13 2.033(2) . ?
Zn4 N5 2.060(2) . ?
Zn4 N6 2.053(2) . ?
Zn5 O15 1.994(2) 2_655 ?
Zn5 O15 1.994(2) . ?
Zn5 N7 2.049(2) 2_655 ?
Zn5 N7 2.049(2) . ?
Zn6 O17 2.016(2) 2_675 ?
Zn6 O17 2.016(2) . ?
Zn6 N8 2.047(2) 2_664 ?
Zn6 N8 2.047(2) 1_564 ?
O1 C13 1.279(4) . ?
O2 C13 1.237(4) . ?
O3 C52 1.244(4) . ?
O4 C52 1.264(4) . ?
O5 C26 1.276(4) . ?
O6 C26 1.238(4) . ?
O7 C65 1.239(5) . ?
O8 C65 1.241(5) . ?
O9 Zn1 2.079(2) 1_544 ?
O9 C39 1.244(5) . ?
O10 Zn1 2.330(3) 1_544 ?
O10 C39 1.230(5) . ?
O11 C78 1.266(5) . ?
O12 C78 1.252(5) . ?
O13 C104 1.264(5) . ?
O14 C104 1.247(5) . ?
O15 C91 1.272(4) . ?
O16 C91 1.244(4) . ?
O17 C117 1.262(4) . ?
O18 C117 1.254(5) . ?
N1 C1 1.345(4) . ?
N1 C5 1.343(4) . ?
N2 C14 1.346(4) . ?
N2 C18 1.344(4) . ?
N3 C105 1.342(4) . ?
N3 C109 1.332(4) . ?
N4 C27 1.342(4) . ?
N4 C31 1.339(4) . ?
N5 C40 1.340(4) . ?
N5 C44 1.345(4) . ?
N6 C79 1.340(4) . ?
N6 C83 1.344(4) . ?
N7 C53 1.346(4) . ?
N7 C57 1.340(4) . ?
N8 Zn6 2.047(2) 1_546 ?
N8 C92 1.351(4) . ?
N8 C96 1.342(4) . ?
N9 Zn3 2.095(2) 2_666 ?
N9 C66 1.341(4) . ?
N9 C70 1.337(4) . ?
C1 C2 1.376(5) . ?
C2 C3 1.412(4) . ?
C2 C6 1.505(5) . ?
C3 C4 1.392(5) . ?
C3 C7 1.471(4) . ?
C4 C5 1.375(5) . ?
C7 C8 1.401(5) . ?
C7 C12 1.397(4) . ?
C8 C9 1.378(5) . ?
C9 C10 1.388(5) . ?
C10 C11 1.386(5) . ?
C11 C12 1.391(4) . ?
C11 C13 1.507(4) . ?
C14 C15 1.373(4) . ?
C15 C16 1.392(4) . ?
C16 C17 1.407(4) . ?
C16 C20 1.477(4) . ?
C17 C18 1.382(4) . ?
C17 C19 1.508(4) . ?
C20 C21 1.396(4) . ?
C20 C25 1.394(4) . ?
C21 C22 1.381(5) . ?
C22 C23 1.384(5) . ?
C23 C24 1.386(5) . ?
C24 C25 1.393(4) . ?
C24 C26 1.504(4) . ?
C27 C28 1.382(4) . ?
C28 C29 1.406(4) . ?
C28 C32 1.502(5) . ?
C29 C30 1.399(5) . ?
C29 C33 1.485(4) . ?
C30 C31 1.373(5) . ?
C33 C34 1.398(5) . ?
C33 C38 1.397(4) . ?
C34 C35 1.381(5) . ?
C35 C36 1.385(5) . ?
C36 C37 1.388(5) . ?
C37 C38 1.391(4) . ?
C37 C39 1.500(4) . ?
C39 Zn1 2.544(3) 1_544 ?
C40 C41 1.383(4) . ?
C41 C42 1.405(4) . ?
C41 C45 1.499(4) . ?
C42 C43 1.393(4) . ?
C42 C46 1.489(4) . ?
C43 C44 1.377(4) . ?
C46 C47 1.397(4) . ?
C46 C51 1.390(4) . ?
C47 C48 1.390(4) . ?
C48 C49 1.380(5) . ?
C49 C50 1.390(4) . ?
C50 C51 1.388(4) . ?
C50 C52 1.498(4) . ?
C53 C54 1.380(4) . ?
C54 C55 1.385(5) . ?
C55 C56 1.401(4) . ?
C55 C59 1.491(4) . ?
C56 C57 1.380(4) . ?
C56 C58 1.504(4) . ?
C59 C60 1.392(5) . ?
C59 C64 1.389(4) . ?
C60 C61 1.392(5) . ?
C61 C62 1.384(5) . ?
C62 C63 1.391(5) . ?
C63 C64 1.390(4) . ?
C63 C65 1.507(4) . ?
C66 C67 1.375(4) . ?
C67 C68 1.403(4) . ?
C67 C71 1.503(4) . ?
C68 C69 1.385(4) . ?
C68 C72 1.492(4) . ?
C69 C70 1.377(5) . ?
C72 C73 1.391(4) . ?
C72 C77 1.394(4) . ?
C73 C74 1.386(5) . ?
C74 C75 1.379(5) . ?
C75 C76 1.384(4) . ?
C76 C77 1.390(4) . ?
C76 C78 1.502(4) . ?
C79 C80 1.380(4) . ?
C80 C81 1.386(4) . ?
C81 C82 1.399(4) . ?
C81 C85 1.489(4) . ?
C82 C83 1.385(4) . ?
C82 C84 1.501(4) . ?
C85 C86 1.390(4) . ?
C85 C90 1.395(4) . ?
C86 C87 1.387(5) . ?
C87 C88 1.381(5) . ?
C88 C89 1.387(4) . ?
C89 C90 1.392(4) . ?
C89 C91 1.503(4) . ?
C92 C93 1.376(4) . ?
C93 C94 1.388(4) . ?
C94 C95 1.405(4) . ?
C94 C98 1.485(4) . ?
C95 C96 1.386(4) . ?
C95 C97 1.500(4) . ?
C98 C99 1.389(5) . ?
C98 C103 1.399(4) . ?
C99 C100 1.390(5) . ?
C100 C101 1.374(5) . ?
C101 C102 1.394(5) . ?
C102 C103 1.387(4) . ?
C102 C104 1.497(4) . ?
C105 C106 1.379(4) . ?
C106 C107 1.403(4) . ?
C106 C110 1.501(4) . ?
C107 C108 1.391(4) . ?
C107 C111 1.487(4) . ?
C108 C109 1.384(5) . ?
C111 C112 1.392(4) . ?
C111 C116 1.391(4) . ?
C112 C113 1.385(5) . ?
C113 C114 1.379(5) . ?
C114 C115 1.389(4) . ?
C115 C116 1.391(4) . ?
C115 C117 1.496(4) . ?

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
O9 Zn1 O9 101.95(14) 1_566 2_666 ?
O9 Zn1 O10 57.78(10) 2_666 2_666 ?
O9 Zn1 O10 57.78(10) 1_566 1_566 ?
O9 Zn1 O10 116.82(12) 1_566 2_666 ?
O9 Zn1 O10 116.82(12) 2_666 1_566 ?
O9 Zn1 N1 138.80(11) 1_566 . ?
O9 Zn1 N1 95.05(11) 1_566 2_675 ?
O9 Zn1 N1 95.05(11) 2_666 . ?
O9 Zn1 N1 138.80(11) 2_666 2_675 ?
O9 Zn1 C39 113.50(10) 2_666 1_566 ?
O9 Zn1 C39 29.04(11) 1_566 1_566 ?
O9 Zn1 C39 29.04(11) 2_666 2_666 ?
O9 Zn1 C39 113.50(10) 1_566 2_666 ?
O10 Zn1 O10 172.54(16) 2_666 1_566 ?
O10 Zn1 C39 145.80(13) 1_566 2_666 ?
O10 Zn1 C39 28.81(11) 1_566 1_566 ?
O10 Zn1 C39 145.80(13) 2_666 1_566 ?
O10 Zn1 C39 28.81(11) 2_666 2_666 ?
N1 Zn1 O10 104.04(12) . 2_666 ?
N1 Zn1 O10 81.04(10) 2_675 2_666 ?
N1 Zn1 O10 104.04(12) 2_675 1_566 ?
N1 Zn1 O10 81.04(10) . 1_566 ?
N1 Zn1 N1 96.26(15) . 2_675 ?
N1 Zn1 C39 109.84(12) . 1_566 ?
N1 Zn1 C39 99.48(11) . 2_666 ?
N1 Zn1 C39 99.47(11) 2_675 1_566 ?
N1 Zn1 C39 109.84(12) 2_675 2_666 ?
C39 Zn1 C39 135.64(15) 2_666 1_566 ?
O1 Zn2 O3 93.17(9) . . ?
O1 Zn2 O4 120.37(10) . . ?
O1 Zn2 N2 125.92(11) . . ?
O1 Zn2 N3 103.78(10) . . ?
O1 Zn2 C52 109.84(9) . . ?
O3 Zn2 C52 28.66(9) . . ?
O4 Zn2 O3 57.68(9) . . ?
O4 Zn2 N2 107.04(10) . . ?
O4 Zn2 N3 90.01(10) . . ?
O4 Zn2 C52 29.09(10) . . ?
N2 Zn2 O3 91.01(9) . . ?
N2 Zn2 N3 100.52(10) . . ?
N2 Zn2 C52 98.74(10) . . ?
N3 Zn2 O3 147.68(9) . . ?
N3 Zn2 C52 119.09(10) . . ?
O5 Zn3 O7 94.59(9) . . ?
O5 Zn3 O8 122.06(12) . . ?
O5 Zn3 N4 126.94(11) . . ?
O5 Zn3 N9 101.91(10) . 2_664 ?
O5 Zn3 C65 112.02(11) . . ?
O7 Zn3 C65 29.17(11) . . ?
O8 Zn3 O7 58.26(10) . . ?
O8 Zn3 C65 29.19(12) . . ?
N4 Zn3 O7 91.07(10) . . ?
N4 Zn3 O8 105.48(12) . . ?
N4 Zn3 N9 102.41(10) . 2_664 ?
N4 Zn3 C65 97.67(10) . . ?
N9 Zn3 O7 145.49(10) 2_664 . ?
N9 Zn3 O8 87.41(11) 2_664 . ?
N9 Zn3 C65 116.59(12) 2_664 . ?
O11 Zn4 O13 99.20(10) . . ?
O11 Zn4 N5 97.81(10) . . ?
O11 Zn4 N6 128.14(11) . . ?
O13 Zn4 N5 127.47(11) . . ?
O13 Zn4 N6 100.02(10) . . ?
N6 Zn4 N5 107.32(10) . . ?
O15 Zn5 O15 102.41(13) 2_655 . ?
O15 Zn5 N7 98.65(10) . . ?
O15 Zn5 N7 98.65(10) 2_655 2_655 ?
O15 Zn5 N7 125.32(10) 2_655 . ?
O15 Zn5 N7 125.32(10) . 2_655 ?
N7 Zn5 N7 108.91(14) . 2_655 ?
O17 Zn6 O17 98.34(14) . 2_675 ?
O17 Zn6 N8 101.21(10) 2_675 1_564 ?
O17 Zn6 N8 126.12(11) 2_675 2_664 ?
O17 Zn6 N8 101.21(10) . 2_664 ?
O17 Zn6 N8 126.12(11) . 1_564 ?
N8 Zn6 N8 106.32(14) 2_664 1_564 ?
C13 O1 Zn2 106.1(2) . . ?
C52 O3 Zn2 81.74(18) . . ?
C52 O4 Zn2 99.1(2) . . ?
C26 O5 Zn3 105.00(19) . . ?
C65 O7 Zn3 85.7(2) . . ?
C65 O8 Zn3 95.2(3) . . ?
C39 O9 Zn1 96.7(2) . 1_544 ?
C39 O10 Zn1 85.3(3) . 1_544 ?
C78 O11 Zn4 103.9(2) . . ?
C104 O13 Zn4 101.7(2) . . ?
C91 O15 Zn5 105.59(19) . . ?
C117 O17 Zn6 103.1(2) . . ?
C1 N1 Zn1 118.4(2) . . ?
C5 N1 Zn1 125.3(2) . . ?
C5 N1 C1 116.3(3) . . ?
C14 N2 Zn2 119.3(2) . . ?
C18 N2 Zn2 123.7(2) . . ?
C18 N2 C14 117.0(3) . . ?
C105 N3 Zn2 119.2(2) . . ?
C109 N3 Zn2 123.1(2) . . ?
C109 N3 C105 117.6(3) . . ?
C27 N4 Zn3 118.6(2) . . ?
C31 N4 Zn3 124.0(2) . . ?
C31 N4 C27 117.3(3) . . ?
C40 N5 Zn4 120.56(19) . . ?
C40 N5 C44 118.0(3) . . ?
C44 N5 Zn4 121.3(2) . . ?
C79 N6 Zn4 120.15(19) . . ?
C79 N6 C83 117.8(3) . . ?
C83 N6 Zn4 122.0(2) . . ?
C53 N7 Zn5 120.5(2) . . ?
C57 N7 Zn5 121.81(19) . . ?
C57 N7 C53 117.7(3) . . ?
C92 N8 Zn6 119.8(2) . 1_546 ?
C96 N8 Zn6 122.2(2) . 1_546 ?
C96 N8 C92 117.8(3) . . ?
C66 N9 Zn3 121.9(2) . 2_666 ?
C70 N9 Zn3 121.2(2) . 2_666 ?
C70 N9 C66 116.8(3) . . ?
N1 C1 C2 125.6(3) . . ?
C1 C2 C3 117.5(3) . . ?
C1 C2 C6 119.2(3) . . ?
C3 C2 C6 123.4(3) . . ?
C2 C3 C7 121.2(3) . . ?
C4 C3 C2 117.1(3) . . ?
C4 C3 C7 121.7(3) . . ?
C5 C4 C3 120.9(3) . . ?
N1 C5 C4 122.6(3) . . ?
C8 C7 C3 121.0(3) . . ?
C12 C7 C3 120.7(3) . . ?
C12 C7 C8 118.3(3) . . ?
C9 C8 C7 121.1(3) . . ?
C8 C9 C10 120.0(3) . . ?
C11 C10 C9 119.9(3) . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 C13 118.8(3) . . ?
C12 C11 C13 121.0(3) . . ?
C11 C12 C7 120.5(3) . . ?
O1 C13 C11 117.0(3) . . ?
O2 C13 O1 123.4(3) . . ?
O2 C13 C11 119.6(3) . . ?
N2 C14 C15 122.6(3) . . ?
C14 C15 C16 120.4(3) . . ?
C15 C16 C17 117.5(3) . . ?
C15 C16 C20 118.9(3) . . ?
C17 C16 C20 123.5(3) . . ?
C16 C17 C19 122.0(3) . . ?
C18 C17 C16 117.9(3) . . ?
C18 C17 C19 120.1(3) . . ?
N2 C18 C17 124.4(3) . . ?
C21 C20 C16 119.7(3) . . ?
C25 C20 C16 121.5(3) . . ?
C25 C20 C21 118.7(3) . . ?
C22 C21 C20 120.7(3) . . ?
C21 C22 C23 120.4(3) . . ?
C22 C23 C24 119.8(3) . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 C26 118.9(3) . . ?
C25 C24 C26 121.0(3) . . ?
C24 C25 C20 120.4(3) . . ?
O5 C26 C24 117.6(3) . . ?
O6 C26 O5 123.0(3) . . ?
O6 C26 C24 119.3(3) . . ?
N4 C27 C28 124.3(3) . . ?
C27 C28 C29 117.9(3) . . ?
C27 C28 C32 118.5(3) . . ?
C29 C28 C32 123.6(3) . . ?
C28 C29 C33 121.9(3) . . ?
C30 C29 C28 117.6(3) . . ?
C30 C29 C33 120.4(3) . . ?
C31 C30 C29 119.9(3) . . ?
N4 C31 C30 123.0(3) . . ?
C34 C33 C29 121.4(3) . . ?
C38 C33 C29 119.4(3) . . ?
C38 C33 C34 119.1(3) . . ?
C35 C34 C33 120.4(3) . . ?
C34 C35 C36 120.1(3) . . ?
C35 C36 C37 120.4(3) . . ?
C36 C37 C38 119.7(3) . . ?
C36 C37 C39 120.3(3) . . ?
C38 C37 C39 120.0(3) . . ?
C37 C38 C33 120.3(3) . . ?
O9 C39 Zn1 54.23(17) . 1_544 ?
O9 C39 C37 120.1(3) . . ?
O10 C39 Zn1 65.9(2) . 1_544 ?
O10 C39 O9 119.9(3) . . ?
O10 C39 C37 120.0(4) . . ?
C37 C39 Zn1 171.7(3) . 1_544 ?
N5 C40 C41 124.3(3) . . ?
C40 C41 C42 117.3(3) . . ?
C40 C41 C45 118.4(3) . . ?
C42 C41 C45 124.3(3) . . ?
C41 C42 C46 122.9(3) . . ?
C43 C42 C41 118.4(3) . . ?
C43 C42 C46 118.6(3) . . ?
C44 C43 C42 120.1(3) . . ?
N5 C44 C43 121.9(3) . . ?
C47 C46 C42 122.9(3) . . ?
C51 C46 C42 117.8(3) . . ?
C51 C46 C47 119.3(3) . . ?
C48 C47 C46 119.9(3) . . ?
C49 C48 C47 120.2(3) . . ?
C48 C49 C50 120.4(3) . . ?
C49 C50 C52 121.3(3) . . ?
C51 C50 C49 119.4(3) . . ?
C51 C50 C52 119.1(3) . . ?
C50 C51 C46 120.8(3) . . ?
O3 C52 Zn2 69.60(17) . . ?
O3 C52 O4 121.2(3) . . ?
O3 C52 C50 120.8(3) . . ?
O4 C52 Zn2 51.81(16) . . ?
O4 C52 C50 118.0(3) . . ?
C50 C52 Zn2 167.5(2) . . ?
N7 C53 C54 121.7(3) . . ?
C53 C54 C55 120.4(3) . . ?
C54 C55 C56 118.3(3) . . ?
C54 C55 C59 119.6(3) . . ?
C56 C55 C59 122.1(3) . . ?
C55 C56 C58 123.6(3) . . ?
C57 C56 C55 117.5(3) . . ?
C57 C56 C58 118.9(3) . . ?
N7 C57 C56 124.5(3) . . ?
C60 C59 C55 122.4(3) . . ?
C64 C59 C55 118.1(3) . . ?
C64 C59 C60 119.5(3) . . ?
C59 C60 C61 119.9(3) . . ?
C62 C61 C60 120.2(3) . . ?
C61 C62 C63 120.3(3) . . ?
C62 C63 C65 122.3(3) . . ?
C64 C63 C62 119.4(3) . . ?
C64 C63 C65 118.1(3) . . ?
C59 C64 C63 120.7(3) . . ?
O7 C65 Zn3 65.14(19) . . ?
O7 C65 O8 120.4(3) . . ?
O7 C65 C63 121.1(3) . . ?
O8 C65 Zn3 55.58(19) . . ?
O8 C65 C63 118.5(4) . . ?
C63 C65 Zn3 170.0(3) . . ?
N9 C66 C67 125.1(3) . . ?
C66 C67 C68 117.2(3) . . ?
C66 C67 C71 119.8(3) . . ?
C68 C67 C71 123.0(3) . . ?
C67 C68 C72 121.1(3) . . ?
C69 C68 C67 118.2(3) . . ?
C69 C68 C72 120.7(3) . . ?
C70 C69 C68 120.0(3) . . ?
N9 C70 C69 122.6(3) . . ?
C73 C72 C68 120.9(3) . . ?
C73 C72 C77 119.3(3) . . ?
C77 C72 C68 119.7(3) . . ?
C74 C73 C72 120.4(3) . . ?
C75 C74 C73 120.0(3) . . ?
C74 C75 C76 120.1(3) . . ?
C75 C76 C77 120.2(3) . . ?
C75 C76 C78 118.3(3) . . ?
C77 C76 C78 121.5(3) . . ?
C76 C77 C72 119.9(3) . . ?
O11 C78 C76 117.2(3) . . ?
O12 C78 O11 123.7(3) . . ?
O12 C78 C76 119.0(3) . . ?
N6 C79 C80 122.1(3) . . ?
C79 C80 C81 120.0(3) . . ?
C80 C81 C82 118.5(3) . . ?
C80 C81 C85 119.3(3) . . ?
C82 C81 C85 122.2(3) . . ?
C81 C82 C84 123.1(3) . . ?
C83 C82 C81 117.6(3) . . ?
C83 C82 C84 119.2(3) . . ?
N6 C83 C82 124.0(3) . . ?
C86 C85 C81 120.5(3) . . ?
C86 C85 C90 119.3(3) . . ?
C90 C85 C81 120.1(3) . . ?
C87 C86 C85 120.6(3) . . ?
C88 C87 C86 119.8(3) . . ?
C87 C88 C89 120.4(3) . . ?
C88 C89 C90 119.8(3) . . ?
C88 C89 C91 119.0(3) . . ?
C90 C89 C91 121.1(3) . . ?
C89 C90 C85 120.0(3) . . ?
O15 C91 C89 117.3(3) . . ?
O16 C91 O15 123.9(3) . . ?
O16 C91 C89 118.8(3) . . ?
N8 C92 C93 121.7(3) . . ?
C92 C93 C94 120.3(3) . . ?
C93 C94 C95 118.6(3) . . ?
C93 C94 C98 119.1(3) . . ?
C95 C94 C98 122.3(3) . . ?
C94 C95 C97 123.4(3) . . ?
C96 C95 C94 117.1(3) . . ?
C96 C95 C97 119.5(3) . . ?
N8 C96 C95 124.3(3) . . ?
C99 C98 C94 121.2(3) . . ?
C99 C98 C103 119.2(3) . . ?
C103 C98 C94 119.4(3) . . ?
C98 C99 C100 120.4(3) . . ?
C101 C100 C99 120.1(3) . . ?
C100 C101 C102 120.2(3) . . ?
C101 C102 C104 118.3(3) . . ?
C103 C102 C101 119.8(3) . . ?
C103 C102 C104 121.9(3) . . ?
C102 C103 C98 120.2(3) . . ?
O13 C104 C102 117.8(3) . . ?
O14 C104 O13 123.3(3) . . ?
O14 C104 C102 118.9(3) . . ?
N3 C105 C106 124.7(3) . . ?
C105 C106 C107 117.2(3) . . ?
C105 C106 C110 118.6(3) . . ?
C107 C106 C110 124.2(3) . . ?
C106 C107 C111 121.4(3) . . ?
C108 C107 C106 118.4(3) . . ?
C108 C107 C111 120.0(3) . . ?
C109 C108 C107 119.7(3) . . ?
N3 C109 C108 122.4(3) . . ?
C112 C111 C107 121.9(3) . . ?
C116 C111 C107 118.9(3) . . ?
C116 C111 C112 119.1(3) . . ?
C113 C112 C111 120.7(3) . . ?
C114 C113 C112 119.9(3) . . ?
C113 C114 C115 120.1(3) . . ?
C114 C115 C116 120.0(3) . . ?
C114 C115 C117 118.4(3) . . ?
C116 C115 C117 121.6(3) . . ?
C111 C116 C115 120.1(3) . . ?
O17 C117 C115 118.0(3) . . ?
O18 C117 O17 123.5(3) . . ?
O18 C117 C115 118.5(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 1.280
_oxdiff_exptl_absorpt_empirical_full_min 0.840
####################################################################### 
# 
# 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 2006586'
loop_
_audit_author_name
_audit_author_address
'Dong-Dong Zhou'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2020-07-23 downloaded from the CCDC.
;
_audit_creation_date             2020-01-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        2
_chemical_formula_moiety         'C26 H20 Cd N2 O4'
_chemical_formula_sum            'C26 H20 Cd N2 O4'
_chemical_formula_weight         536.84
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     C4A-AC3-CACL2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.78670(10)
_cell_length_b                   9.29840(10)
_cell_length_c                   36.4437(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.5680(10)
_cell_angle_gamma                90
_cell_volume                     2295.34(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6159
_cell_measurement_temperature    250.00(10)
_cell_measurement_theta_max      72.3680
_cell_measurement_theta_min      4.9010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.914
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            13518
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.568
_diffrn_reflns_theta_min         4.863
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  34.00   1.00    8.00    --  -40.08  38.00 -90.00   98
  2  ω   -112.00 -14.00   1.00    8.00    --  -40.08 -57.00 120.00   98
  3  ω    -21.00  69.00   1.00    8.00    --   40.08 -77.00   0.00   90
  4  ω     30.00 132.00   1.00   40.00    --  103.61 -30.00-120.00  102
  5  ω     36.00 135.00   1.00   40.00    --  103.61 -77.00 -60.00   99
  6  ω     27.00 127.00   1.00   40.00    --  103.61 -30.00  60.00  100
  7  ω     79.00 174.00   1.00   40.00    --  103.61  45.00  60.00   95
  8  ω    115.00 178.00   1.00   40.00    --  103.61  77.00   0.00   63
  9  ω     66.00 112.00   1.00   40.00    --  103.61-125.00 150.00   46
 10  ω     33.00 106.00   1.00   40.00    --  103.61 -94.00-120.00   73
 11  ω    106.00 152.00   1.00   40.00    --  103.61 125.00-150.00   46
 12  ω     46.00 108.00   1.00   40.00    --  103.61-103.00-178.10   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1500412000
_diffrn_orient_matrix_UB_12      0.1245433000
_diffrn_orient_matrix_UB_13      0.0005626000
_diffrn_orient_matrix_UB_21      -0.0207538000
_diffrn_orient_matrix_UB_22      0.0072868000
_diffrn_orient_matrix_UB_23      -0.0422929000
_diffrn_orient_matrix_UB_31      -0.1698235000
_diffrn_orient_matrix_UB_32      0.1088899000
_diffrn_orient_matrix_UB_33      0.0021761000
_diffrn_oxdiff_digest_frames     
;
011a3287456a44c73e164ba3f6cff5444e00028aaf2
;
_diffrn_oxdiff_digest_hkl        
;
01258034c4026b62b3fc82b6d28145a1911a0d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4089
_reflns_number_total             4472
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_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         0.370
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4472
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0171P)²+1.8618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0590
_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 Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C8(H8), C10(H10), C11(H11), C12(H12), C14(H14),
 C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C25(H25)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C19(H19A,H19B,H19C)
;
_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
Cd1 Cd 0.02796(3) 0.30515(2) 0.37685(2) 0.02747(6) Uani 1 1 d . . . . .
O1 O 0.8113(3) 1.1231(2) 0.35911(6) 0.0410(5) Uani 1 1 d . . . . .
O2 O 1.0587(3) 1.1544(2) 0.32381(6) 0.0429(5) Uani 1 1 d . . . . .
O3 O 0.9054(4) -0.6450(3) 0.43442(6) 0.0554(6) Uani 1 1 d . . . . .
O4 O 0.8167(3) -0.5054(2) 0.38791(6) 0.0453(5) Uani 1 1 d . . . . .
N1 N 0.2273(4) 0.4643(2) 0.34891(7) 0.0359(5) Uani 1 1 d . . . . .
N2 N 0.2346(3) 0.1477(2) 0.40974(6) 0.0317(5) Uani 1 1 d . . . . .
C1 C 0.1984(5) 0.6075(3) 0.34898(9) 0.0420(7) Uani 1 1 d . . . . .
H1 H 0.0896 0.6448 0.3606 0.050 Uiso 1 1 calc R . . . .
C2 C 0.3238(4) 0.7013(3) 0.33247(9) 0.0421(7) Uani 1 1 d . . . . .
H2 H 0.2989 0.8007 0.3330 0.050 Uiso 1 1 calc R . . . .
C3 C 0.4866(4) 0.6501(3) 0.31501(8) 0.0331(6) Uani 1 1 d . . . . .
C4 C 0.5154(4) 0.5007(3) 0.31430(8) 0.0327(6) Uani 1 1 d . . . . .
C5 C 0.3819(4) 0.4157(3) 0.33148(8) 0.0349(6) Uani 1 1 d . . . . .
H5 H 0.4012 0.3157 0.3309 0.042 Uiso 1 1 calc R . . . .
C6 C 0.6846(5) 0.4280(3) 0.29698(10) 0.0473(7) Uani 1 1 d . . . . .
H6A H 0.6567 0.4224 0.2706 0.071 Uiso 1 1 calc GR . . . .
H6B H 0.7016 0.3318 0.3070 0.071 Uiso 1 1 calc GR . . . .
H6C H 0.8046 0.4829 0.3022 0.071 Uiso 1 1 calc GR . . . .
C7 C 0.6283(4) 0.7525(3) 0.29967(8) 0.0336(6) Uani 1 1 d . . . . .
C8 C 0.6948(4) 0.8702(3) 0.32097(8) 0.0346(6) Uani 1 1 d . . . . .
H8 H 0.6441 0.8857 0.3441 0.041 Uiso 1 1 calc R . . . .
C9 C 0.8350(4) 0.9643(3) 0.30840(7) 0.0328(6) Uani 1 1 d . . . . .
C10 C 0.9080(5) 0.9424(3) 0.27410(8) 0.0392(6) Uani 1 1 d . . . . .
H10 H 1.0041 1.0049 0.2657 0.047 Uiso 1 1 calc R . . . .
C11 C 0.8396(5) 0.8289(3) 0.25233(8) 0.0433(7) Uani 1 1 d . . . . .
H11 H 0.8878 0.8153 0.2290 0.052 Uiso 1 1 calc R . . . .
C12 C 0.7001(5) 0.7353(3) 0.26496(8) 0.0389(6) Uani 1 1 d . . . . .
H12 H 0.6532 0.6590 0.2499 0.047 Uiso 1 1 calc R . . . .
C13 C 0.9074(4) 1.0884(3) 0.33195(7) 0.0311(5) Uani 1 1 d . . . . .
C14 C 0.1433(4) 0.0584(3) 0.43202(8) 0.0348(6) Uani 1 1 d . . . . .
H14 H 0.0119 0.0796 0.4368 0.042 Uiso 1 1 calc R . . . .
C15 C 0.2277(4) -0.0629(3) 0.44858(8) 0.0340(6) Uani 1 1 d . . . . .
C16 C 0.4236(4) -0.0937(3) 0.44132(7) 0.0300(5) Uani 1 1 d . . . . .
C17 C 0.5189(4) -0.0006(3) 0.41843(8) 0.0364(6) Uani 1 1 d . . . . .
H17 H 0.6506 -0.0183 0.4132 0.044 Uiso 1 1 calc R . . . .
C18 C 0.4220(4) 0.1172(3) 0.40339(8) 0.0373(6) Uani 1 1 d . . . . .
H18 H 0.4900 0.1786 0.3881 0.045 Uiso 1 1 calc R . . . .
C19 C 0.1063(5) -0.1577(4) 0.47181(12) 0.0605(11) Uani 1 1 d . . . . .
H19A H 0.1110 -0.2558 0.4629 0.091 Uiso 1 1 calc GR . . . .
H19B H -0.0293 -0.1243 0.4704 0.091 Uiso 1 1 calc GR . . . .
H19C H 0.1590 -0.1540 0.4971 0.091 Uiso 1 1 calc GR . . . .
C20 C 0.5311(4) -0.2213(3) 0.45690(7) 0.0294(5) Uani 1 1 d . . . . .
C21 C 0.5593(4) -0.2423(3) 0.49463(7) 0.0326(5) Uani 1 1 d . . . . .
H21 H 0.5031 -0.1776 0.5108 0.039 Uiso 1 1 calc R . . . .
C22 C 0.6694(4) -0.3577(3) 0.50862(8) 0.0345(6) Uani 1 1 d . . . . .
H22 H 0.6893 -0.3703 0.5342 0.041 Uiso 1 1 calc R . . . .
C23 C 0.7501(4) -0.4546(3) 0.48482(8) 0.0320(5) Uani 1 1 d . . . . .
H23 H 0.8232 -0.5337 0.4943 0.038 Uiso 1 1 calc R . . . .
C24 C 0.7233(4) -0.4350(3) 0.44713(7) 0.0288(5) Uani 1 1 d . . . . .
C25 C 0.6148(4) -0.3185(3) 0.43309(7) 0.0309(5) Uani 1 1 d . . . . .
H25 H 0.5978 -0.3049 0.4075 0.037 Uiso 1 1 calc R . . . .
C26 C 0.8198(4) -0.5359(3) 0.42142(8) 0.0325(6) 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
Cd1 O1 2.308(2) 1_445 ?
Cd1 O2 2.407(2) 1_445 ?
Cd1 O3 2.351(2) 1_465 ?
Cd1 O4 2.3225(19) 1_465 ?
Cd1 N1 2.287(2) . ?
Cd1 N2 2.310(2) . ?
Cd1 C13 2.691(3) 1_445 ?
Cd1 C26 2.665(3) 1_465 ?
O1 Cd1 2.3079(19) 1_665 ?
O1 C13 1.261(3) . ?
O2 Cd1 2.407(2) 1_665 ?
O2 C13 1.248(3) . ?
O3 Cd1 2.351(2) 1_645 ?
O3 C26 1.247(3) . ?
O4 Cd1 2.3225(19) 1_645 ?
O4 C26 1.253(4) . ?
N1 C1 1.345(4) . ?
N1 C5 1.339(4) . ?
N2 C14 1.340(4) . ?
N2 C18 1.337(3) . ?
C1 H1 0.9400 . ?
C1 C2 1.382(4) . ?
C2 H2 0.9400 . ?
C2 C3 1.393(4) . ?
C3 C4 1.403(4) . ?
C3 C7 1.487(4) . ?
C4 C5 1.381(4) . ?
C4 C6 1.505(4) . ?
C5 H5 0.9400 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 C8 1.399(4) . ?
C7 C12 1.393(4) . ?
C8 H8 0.9400 . ?
C8 C9 1.391(4) . ?
C9 C10 1.388(4) . ?
C9 C13 1.502(4) . ?
C10 H10 0.9400 . ?
C10 C11 1.383(4) . ?
C11 H11 0.9400 . ?
C11 C12 1.386(4) . ?
C12 H12 0.9400 . ?
C13 Cd1 2.691(3) 1_665 ?
C14 H14 0.9400 . ?
C14 C15 1.385(4) . ?
C15 C16 1.401(4) . ?
C15 C19 1.503(4) . ?
C16 C17 1.389(4) . ?
C16 C20 1.487(4) . ?
C17 H17 0.9400 . ?
C17 C18 1.373(4) . ?
C18 H18 0.9400 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 C21 1.390(4) . ?
C20 C25 1.398(4) . ?
C21 H21 0.9400 . ?
C21 C22 1.387(4) . ?
C22 H22 0.9400 . ?
C22 C23 1.387(4) . ?
C23 H23 0.9400 . ?
C23 C24 1.386(4) . ?
C24 C25 1.389(4) . ?
C24 C26 1.505(4) . ?
C25 H25 0.9400 . ?
C26 Cd1 2.665(3) 1_645 ?

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 Cd1 O2 55.51(6) 1_445 1_445 ?
O1 Cd1 O3 98.05(9) 1_445 1_465 ?
O1 Cd1 O4 102.44(8) 1_445 1_465 ?
O1 Cd1 N2 92.07(8) 1_445 . ?
O1 Cd1 C13 27.89(7) 1_445 1_445 ?
O1 Cd1 C26 102.98(7) 1_445 1_465 ?
O2 Cd1 C13 27.63(7) 1_445 1_445 ?
O2 Cd1 C26 152.62(8) 1_445 1_465 ?
O3 Cd1 O2 152.22(8) 1_465 1_445 ?
O3 Cd1 C13 125.40(9) 1_465 1_445 ?
O3 Cd1 C26 27.89(8) 1_465 1_465 ?
O4 Cd1 O2 131.79(8) 1_465 1_445 ?
O4 Cd1 O3 55.85(7) 1_465 1_465 ?
O4 Cd1 C13 120.39(8) 1_465 1_445 ?
O4 Cd1 C26 28.02(8) 1_465 1_465 ?
N1 Cd1 O1 137.24(8) . 1_445 ?
N1 Cd1 O2 86.33(7) . 1_445 ?
N1 Cd1 O3 121.44(9) . 1_465 ?
N1 Cd1 O4 88.58(8) . 1_465 ?
N1 Cd1 N2 106.52(8) . . ?
N1 Cd1 C13 112.33(8) . 1_445 ?
N1 Cd1 C26 105.26(8) . 1_465 ?
N2 Cd1 O2 88.13(8) . 1_445 ?
N2 Cd1 O3 84.22(7) . 1_465 ?
N2 Cd1 O4 138.77(8) . 1_465 ?
N2 Cd1 C13 89.58(8) . 1_445 ?
N2 Cd1 C26 111.28(8) . 1_465 ?
C26 Cd1 C13 129.28(8) 1_465 1_445 ?
C13 O1 Cd1 93.22(16) . 1_665 ?
C13 O2 Cd1 88.96(16) . 1_665 ?
C26 O3 Cd1 90.23(18) . 1_645 ?
C26 O4 Cd1 91.39(16) . 1_645 ?
C1 N1 Cd1 123.30(19) . . ?
C5 N1 Cd1 119.72(18) . . ?
C5 N1 C1 117.0(2) . . ?
C14 N2 Cd1 114.74(17) . . ?
C18 N2 Cd1 126.72(18) . . ?
C18 N2 C14 117.0(2) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(3) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.7(3) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C4 117.5(3) . . ?
C2 C3 C7 120.2(2) . . ?
C4 C3 C7 122.2(3) . . ?
C3 C4 C6 124.3(3) . . ?
C5 C4 C3 117.5(3) . . ?
C5 C4 C6 118.2(3) . . ?
N1 C5 C4 125.3(3) . . ?
N1 C5 H5 117.4 . . ?
C4 C5 H5 117.4 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C3 119.1(2) . . ?
C12 C7 C3 122.6(3) . . ?
C12 C7 C8 118.3(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C13 120.1(2) . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 C13 120.3(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 120.9(3) . . ?
C11 C12 H12 119.5 . . ?
O1 C13 Cd1 58.89(14) . 1_665 ?
O1 C13 C9 118.6(2) . . ?
O2 C13 Cd1 63.41(14) . 1_665 ?
O2 C13 O1 122.3(2) . . ?
O2 C13 C9 119.1(2) . . ?
C9 C13 Cd1 177.21(18) . 1_665 ?
N2 C14 H14 117.5 . . ?
N2 C14 C15 125.0(2) . . ?
C15 C14 H14 117.5 . . ?
C14 C15 C16 117.1(2) . . ?
C14 C15 C19 119.7(2) . . ?
C16 C15 C19 123.1(3) . . ?
C15 C16 C20 122.7(2) . . ?
C17 C16 C15 117.9(2) . . ?
C17 C16 C20 119.4(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17 119.7 . . ?
N2 C18 C17 122.5(3) . . ?
N2 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C16 121.6(2) . . ?
C21 C20 C25 119.1(2) . . ?
C25 C20 C16 119.2(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.7(2) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.9(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 120.1(2) . . ?
C23 C24 C26 119.9(2) . . ?
C25 C24 C26 119.9(2) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.1(2) . . ?
C24 C25 H25 119.9 . . ?
O3 C26 Cd1 61.88(15) . 1_645 ?
O3 C26 O4 122.2(3) . . ?
O3 C26 C24 118.8(3) . . ?
O4 C26 Cd1 60.58(14) . 1_645 ?
O4 C26 C24 119.0(2) . . ?
C24 C26 Cd1 173.26(19) . 1_645 ?

_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 1.357
_oxdiff_exptl_absorpt_empirical_full_min 0.761
####################################################################### 
# 
# 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_3g
_database_code_depnum_ccdc_archive 'CCDC 2006587'
loop_
_audit_author_name
_audit_author_address
'Dong-Dong Zhou'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2020-07-23 downloaded from the CCDC.
;
_audit_creation_date             2020-01-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        3.g
_chemical_formula_moiety         'C26 H20 Cu N2 O4'
_chemical_formula_sum            'C26 H20 Cu N2 O4'
_chemical_formula_weight         487.98
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     C4A-AC3-CACL2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.9161(5)
_cell_length_b                   13.6363(2)
_cell_length_c                   17.5564(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.404(2)
_cell_angle_gamma                90
_cell_volume                     5664.14(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5022
_cell_measurement_temperature    249.97(10)
_cell_measurement_theta_max      72.4920
_cell_measurement_theta_min      4.3570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0116
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8829
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.564
_diffrn_reflns_theta_min         3.737
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      249.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -12.00   1.00    5.00    --  -40.20 -57.00 120.00  100
  2  ω    -86.00  -7.00   1.00    5.00    --  -40.20 125.00 -30.00   79
  3  ω     39.00 119.00   1.00   20.00    --  103.61 -61.00 150.00   80
  4  ω    133.00 175.00   1.00   20.00    --  103.61  77.00 120.00   42
  5  ω    122.00 171.00   1.00   20.00    --  103.61  77.00  90.00   49
  6  ω     75.00 176.00   1.00   20.00    --  103.61  30.00  60.00  101
  7  ω     27.00 102.00   1.00   20.00    --  103.61 -15.00  90.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0263500000
_diffrn_orient_matrix_UB_12      0.0677192000
_diffrn_orient_matrix_UB_13      0.0553810000
_diffrn_orient_matrix_UB_21      -0.0569143000
_diffrn_orient_matrix_UB_22      -0.0034940000
_diffrn_orient_matrix_UB_23      -0.0538734000
_diffrn_orient_matrix_UB_31      -0.0175400000
_diffrn_orient_matrix_UB_32      -0.0903310000
_diffrn_orient_matrix_UB_33      0.0435726000
_diffrn_oxdiff_digest_frames     
;
01e5b1c5d7ebbd7dc421dfc9cc1408ed7a0002843a8
;
_diffrn_oxdiff_digest_hkl        
;
0165a497a0f1f44c4a2f4a326375f3462d5c94
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4716
_reflns_number_total             5311
_reflns_odcompleteness_completeness 97.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.036
_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)+(0.0638P)²+3.2187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1077
_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 Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C8(H8), C9(H9), C10(H10), C12(H12), C14(H14),
 C15(H15), C18(H18), C21(H21), C22(H22), C23(H23), C25(H25)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C19(H19A,H19B,H19C)
;
_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 0.33880(2) 0.75167(2) 0.32742(2) 0.03891(11) Uani 1 1 d . . . . .
O1 O 0.36869(6) 0.67670(11) 0.41929(7) 0.0520(3) Uani 1 1 d . . . . .
O2 O 0.44728(9) 0.75073(12) 0.39939(9) 0.0743(5) Uani 1 1 d . . . . .
O3 O 0.30604(6) 0.81719(9) 0.23323(6) 0.0451(3) Uani 1 1 d . . . . .
O4 O 0.24059(6) 0.70236(11) 0.23414(7) 0.0534(3) Uani 1 1 d . . . . .
N1 N 0.37219(6) 0.34629(12) 0.76095(7) 0.0411(3) Uani 1 1 d . . . . .
N2 N 0.30810(6) 1.14375(11) -0.10851(7) 0.0378(3) Uani 1 1 d . . . . .
C1 C 0.41310(8) 0.31541(15) 0.72226(10) 0.0454(4) Uani 1 1 d . . . . .
H1 H 0.4246 0.2503 0.7271 0.054 Uiso 1 1 calc R . . . .
C2 C 0.43861(7) 0.37666(14) 0.67560(9) 0.0422(4) Uani 1 1 d . . . . .
H2 H 0.4673 0.3531 0.6501 0.051 Uiso 1 1 calc R . . . .
C3 C 0.42147(7) 0.47404(13) 0.66642(8) 0.0367(3) Uani 1 1 d . . . . .
C4 C 0.37840(7) 0.50727(13) 0.70624(9) 0.0391(4) Uani 1 1 d . . . . .
C5 C 0.35581(7) 0.43974(14) 0.75281(9) 0.0413(4) Uani 1 1 d . . . . .
H5 H 0.3275 0.4611 0.7800 0.050 Uiso 1 1 calc R . . . .
C6 C 0.35823(9) 0.61122(16) 0.70358(13) 0.0570(5) Uani 1 1 d . . . . .
H6A H 0.3901 0.6547 0.7071 0.085 Uiso 1 1 calc GR . . . .
H6B H 0.3379 0.6231 0.7460 0.085 Uiso 1 1 calc GR . . . .
H6C H 0.3337 0.6226 0.6560 0.085 Uiso 1 1 calc GR . . . .
C7 C 0.45094(7) 0.53852(14) 0.61692(9) 0.0395(4) Uani 1 1 d . . . . .
C8 C 0.50925(8) 0.5457(2) 0.63228(11) 0.0602(6) Uani 1 1 d . . . . .
H8 H 0.5288 0.5113 0.6736 0.072 Uiso 1 1 calc R . . . .
C9 C 0.53869(9) 0.6031(2) 0.58710(13) 0.0726(8) Uani 1 1 d . . . . .
H9 H 0.5778 0.6082 0.5983 0.087 Uiso 1 1 calc R . . . .
C10 C 0.50968(9) 0.6530(2) 0.52491(12) 0.0612(6) Uani 1 1 d . . . . .
H10 H 0.5294 0.6929 0.4950 0.073 Uiso 1 1 calc R . . . .
C11 C 0.45180(8) 0.64421(14) 0.50691(9) 0.0420(4) Uani 1 1 d . . . . .
C12 C 0.42238(7) 0.58712(13) 0.55308(9) 0.0375(3) Uani 1 1 d . . . . .
H12 H 0.3833 0.5813 0.5413 0.045 Uiso 1 1 calc R . . . .
C13 C 0.42133(9) 0.69532(14) 0.43669(9) 0.0477(4) Uani 1 1 d . . . . .
C14 C 0.29257(8) 1.05630(13) -0.13963(9) 0.0410(4) Uani 1 1 d . . . . .
H14 H 0.2974 1.0444 -0.1904 0.049 Uiso 1 1 calc R . . . .
C15 C 0.26986(8) 0.98384(13) -0.09958(9) 0.0412(4) Uani 1 1 d . . . . .
H15 H 0.2592 0.9246 -0.1237 0.049 Uiso 1 1 calc R . . . .
C16 C 0.26261(7) 0.99827(12) -0.02261(9) 0.0363(3) Uani 1 1 d . . . . .
C17 C 0.27951(7) 1.08834(13) 0.01098(9) 0.0393(4) Uani 1 1 d . . . . .
C18 C 0.30155(8) 1.15765(13) -0.03430(9) 0.0401(4) Uani 1 1 d . . . . .
H18 H 0.3126 1.2177 -0.0119 0.048 Uiso 1 1 calc R . . . .
C19 C 0.27379(10) 1.11523(15) 0.09298(10) 0.0530(5) Uani 1 1 d . . . . .
H19A H 0.3018 1.0808 0.1277 0.079 Uiso 1 1 calc GR . . . .
H19B H 0.2368 1.0973 0.1034 0.079 Uiso 1 1 calc GR . . . .
H19C H 0.2791 1.1846 0.1000 0.079 Uiso 1 1 calc GR . . . .
C20 C 0.23606(7) 0.91872(13) 0.01739(9) 0.0371(3) Uani 1 1 d . . . . .
C21 C 0.18854(7) 0.87055(14) -0.02055(10) 0.0441(4) Uani 1 1 d . . . . .
H21 H 0.1736 0.8897 -0.0702 0.053 Uiso 1 1 calc R . . . .
C22 C 0.16342(8) 0.79519(15) 0.01409(11) 0.0481(4) Uani 1 1 d . . . . .
H22 H 0.1314 0.7646 -0.0118 0.058 Uiso 1 1 calc R . . . .
C23 C 0.18585(8) 0.76478(14) 0.08786(11) 0.0435(4) Uani 1 1 d . . . . .
H23 H 0.1686 0.7146 0.1117 0.052 Uiso 1 1 calc R . . . .
C24 C 0.23413(7) 0.80985(12) 0.12572(9) 0.0370(3) Uani 1 1 d . . . . .
C25 C 0.25889(7) 0.88638(12) 0.09094(9) 0.0366(3) Uani 1 1 d . . . . .
H25 H 0.2911 0.9166 0.1168 0.044 Uiso 1 1 calc R . . . .
C26 C 0.26109(8) 0.77233(13) 0.20345(9) 0.0392(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 1.9546(12) . ?
Cu1 O3 1.9412(11) . ?
Cu1 N1 2.0142(14) 6_565 ?
Cu1 N2 2.0198(14) 6_576 ?
O1 C13 1.277(3) . ?
O2 C13 1.226(3) . ?
O3 C26 1.280(2) . ?
O4 C26 1.232(2) . ?
N1 Cu1 2.0142(14) 6_566 ?
N1 C1 1.338(2) . ?
N1 C5 1.335(3) . ?
N2 Cu1 2.0197(14) 6_575 ?
N2 C14 1.341(2) . ?
N2 C18 1.348(2) . ?
C1 C2 1.374(3) . ?
C2 C3 1.392(3) . ?
C3 C4 1.402(2) . ?
C3 C7 1.485(2) . ?
C4 C5 1.392(2) . ?
C4 C6 1.496(3) . ?
C7 C8 1.385(2) . ?
C7 C12 1.392(2) . ?
C8 C9 1.379(3) . ?
C9 C10 1.384(3) . ?
C10 C11 1.379(3) . ?
C11 C12 1.387(2) . ?
C11 C13 1.508(2) . ?
C14 C15 1.370(3) . ?
C15 C16 1.401(2) . ?
C16 C17 1.396(2) . ?
C16 C20 1.484(2) . ?
C17 C18 1.388(2) . ?
C17 C19 1.511(2) . ?
C20 C21 1.395(3) . ?
C20 C25 1.398(2) . ?
C21 C22 1.376(3) . ?
C22 C23 1.391(3) . ?
C23 C24 1.389(3) . ?
C24 C25 1.385(2) . ?
C24 C26 1.511(2) . ?

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 N1 90.18(6) . 6_565 ?
O1 Cu1 N2 91.64(5) . 6_576 ?
O3 Cu1 O1 175.64(6) . . ?
O3 Cu1 N1 87.51(5) . 6_565 ?
O3 Cu1 N2 90.87(5) . 6_576 ?
N1 Cu1 N2 176.54(6) 6_565 6_576 ?
C13 O1 Cu1 108.81(12) . . ?
C26 O3 Cu1 109.77(11) . . ?
C1 N1 Cu1 117.82(13) . 6_566 ?
C5 N1 Cu1 124.07(12) . 6_566 ?
C5 N1 C1 118.11(15) . . ?
C14 N2 Cu1 120.16(10) . 6_575 ?
C14 N2 C18 117.02(15) . . ?
C18 N2 Cu1 122.82(12) . 6_575 ?
N1 C1 C2 122.20(18) . . ?
C1 C2 C3 120.00(17) . . ?
C2 C3 C4 118.42(16) . . ?
C2 C3 C7 118.41(16) . . ?
C4 C3 C7 123.14(16) . . ?
C3 C4 C6 123.22(16) . . ?
C5 C4 C3 117.10(17) . . ?
C5 C4 C6 119.61(16) . . ?
N1 C5 C4 124.16(16) . . ?
C8 C7 C3 118.57(15) . . ?
C8 C7 C12 119.01(16) . . ?
C12 C7 C3 122.30(15) . . ?
C9 C8 C7 120.81(18) . . ?
C8 C9 C10 119.60(19) . . ?
C11 C10 C9 120.55(18) . . ?
C10 C11 C12 119.52(16) . . ?
C10 C11 C13 119.72(17) . . ?
C12 C11 C13 120.74(16) . . ?
C11 C12 C7 120.43(15) . . ?
O1 C13 C11 116.46(16) . . ?
O2 C13 O1 123.57(18) . . ?
O2 C13 C11 120.0(2) . . ?
N2 C14 C15 122.62(14) . . ?
C14 C15 C16 120.52(16) . . ?
C15 C16 C20 118.38(15) . . ?
C17 C16 C15 117.51(16) . . ?
C17 C16 C20 124.08(14) . . ?
C16 C17 C19 123.71(16) . . ?
C18 C17 C16 117.89(14) . . ?
C18 C17 C19 118.39(16) . . ?
N2 C18 C17 124.43(16) . . ?
C21 C20 C16 119.55(14) . . ?
C21 C20 C25 118.27(16) . . ?
C25 C20 C16 122.08(15) . . ?
C22 C21 C20 121.23(15) . . ?
C21 C22 C23 120.02(17) . . ?
C24 C23 C22 119.63(17) . . ?
C23 C24 C26 119.84(16) . . ?
C25 C24 C23 120.11(15) . . ?
C25 C24 C26 119.99(16) . . ?
C24 C25 C20 120.70(16) . . ?
O3 C26 C24 115.41(15) . . ?
O4 C26 O3 123.74(15) . . ?
O4 C26 C24 120.84(17) . . ?

_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 1.542
_oxdiff_exptl_absorpt_empirical_full_min 0.633
