#------------------------------------------------------------------------------
#$Date: 2021-03-15 10:56:22 +0200 (Mon, 15 Mar 2021) $
#$Revision: 263040 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/10/1561018.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1561018
loop_
_publ_author_name
'Xiong, Gang'
'Wang, Bin-bin'
'He, Yongke'
'you, Lixin'
'Ren, Baoyi'
'Sun, Yaguang'
_publ_section_title
;
 Syntheses, structures, and luminescence of a series of novel trimetallic
 coordination polymers constructed by Cu-I clusters and alkaline-carboxyl-
 alkaline-earth building units
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              393
_journal_page_last               401
_journal_paper_doi               10.1016/j.jssc.2018.06.026
_journal_volume                  265
_journal_year                    2018
_chemical_formula_moiety
'C36 H46 Cu2 I2 N9 Na O16 Sr2, C3 H7 N O, 0.5(O)'
_chemical_formula_sum            'C41 H58 Cu2 I2 N9 Na O16.5 Sr2'
_chemical_formula_weight         1509.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                101.054(8)
_cell_angle_beta                 92.084(12)
_cell_angle_gamma                96.198(7)
_cell_formula_units_Z            2
_cell_length_a                   12.305(8)
_cell_length_b                   14.283(10)
_cell_length_c                   17.104(11)
_cell_measurement_reflns_used    6212
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2928(3)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 49.9894
	          2theta: 30.0380
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 120.0000
	             XTD: 49.9894
	          2theta: 30.0380
scan:
	Number of images: 180
	           Slice: -60.0000 - 120.0000
	     Image width: 1.0000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 240.0000
	             XTD: 49.9894
	          2theta: 30.0380
;
_diffrn_measurement_device
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.030902
_diffrn_orient_matrix_UB_12      -0.007418
_diffrn_orient_matrix_UB_13      0.075464
_diffrn_orient_matrix_UB_21      -0.064277
_diffrn_orient_matrix_UB_22      0.028666
_diffrn_orient_matrix_UB_23      -0.014369
_diffrn_orient_matrix_UB_31      -0.031685
_diffrn_orient_matrix_UB_32      -0.048599
_diffrn_orient_matrix_UB_33      -0.013966
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24260
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         3.028
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    3.658
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.288
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.844
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         10256
_refine_ls_number_restraints     308
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0750
_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)+(0.1181P)²+8.9057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1993
_refine_ls_wR_factor_ref         0.2239
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7655
_reflns_number_total             10256
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_formula_sum        'C41 H58 Cu2 I2 N9 Na O16.50 Sr2'
_cod_database_code               1561018
_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.
;
_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. Restrained distances
 N8-O16
 2.4 with sigma of 0.01
 C40-C39
 2.4 with sigma of 0.01
 O42-N27
 1.5 with sigma of 0.01
 O41-N27
 1.5 with sigma of 0.01
 C37-C35
 2.8 with sigma of 0.01
 O16-C36
 2.9 with sigma of 0.01
 N8-C35
 1.5 with sigma of 0.01
 N8-C36
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O13 \\sim C38 \\sim N9 \\sim C39 \\sim C40: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C33 \\sim N7 \\sim C34 \\sim C32 \\sim O15: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.01
O42 \\sim O41 \\sim N27 \\sim O10: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.01
O16 \\sim C37 \\sim N8 \\sim C36 \\sim C35: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C31 \\sim N1 \\sim C20 \\sim C17 \\sim O7: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(O41) \\sim Ueq, Uanis(O42) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(N7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(N8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O42) = Uanis(O41)
4. Others
 Sof(O41)=1-FVAR(1)
 Sof(O42)=FVAR(1)
 Fixed Sof: O17(0.5)
5.a Riding coordinates:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
5.b Rotating group:
 O14(H14A,H14B)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C9(H9), C11(H11), C13(H13), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C28(H28), C32(H32), C37(H37), C38(H38)
5.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
I1 I 0.58554(6) 0.05700(6) 0.39973(4) 0.1027(2) Uani 1 1 d . . . . .
Sr1 Sr 0.07257(7) -0.49884(6) 0.36658(5) 0.0841(2) Uani 1 1 d . . . . .
Sr2 Sr 0.02996(8) -0.50829(7) 0.12110(5) 0.0885(3) Uani 1 1 d . . . . .
I2 I -0.52494(7) -1.09131(6) 0.09523(5) 0.1115(3) Uani 1 1 d . . . . .
Cu1 Cu 0.40319(10) 0.01767(9) 0.46763(7) 0.0952(3) Uani 1 1 d . . . . .
Cu2 Cu -0.49800(11) -0.92193(10) 0.05587(9) 0.1092(4) Uani 1 1 d . . . . .
O1 O 0.0585(6) -0.3819(5) 0.2616(4) 0.0947(17) Uani 1 1 d . . . . .
O2 O -0.0791(6) -0.5621(5) 0.2389(4) 0.0933(16) Uani 1 1 d . . . . .
O3 O 0.1048(6) -0.5838(5) 0.4771(4) 0.0969(18) Uani 1 1 d . . . . .
O4 O -0.1087(7) -0.6308(5) 0.3424(4) 0.1050(19) Uani 1 1 d . . . . .
C1 C -0.2158(8) -0.6945(7) 0.2213(5) 0.088(2) Uani 1 1 d . . . . .
C2 C 0.1194(8) -0.6292(7) 0.5321(5) 0.087(2) Uani 1 1 d . . . . .
C3 C 0.1881(8) -0.7116(6) 0.5162(5) 0.086(2) Uani 1 1 d . . . . .
C4 C 0.1768(9) -0.2347(7) 0.2836(6) 0.093(2) Uani 1 1 d . . . . .
O5 O 0.1262(8) -0.3336(6) 0.1569(4) 0.121(3) Uani 1 1 d . . . . .
O6 O 0.1536(8) -0.6491(7) 0.2922(5) 0.129(3) Uani 1 1 d . . . . .
C5 C 0.1589(9) -0.2159(7) 0.3654(5) 0.094(2) Uani 1 1 d . . . . .
H5 H 0.105455 -0.253616 0.386388 0.113 Uiso 1 1 calc R . . . .
C6 C 0.2578(9) -0.1778(8) 0.2565(6) 0.100(3) Uani 1 1 d . . . . .
H6 H 0.272892 -0.190521 0.202878 0.120 Uiso 1 1 calc R . . . .
C7 C 0.2467(8) -0.7290(7) 0.4491(6) 0.092(2) Uani 1 1 d . . . . .
H7 H 0.244302 -0.689902 0.411540 0.110 Uiso 1 1 calc R . . . .
C8 C -0.1275(8) -0.6235(7) 0.2710(5) 0.087(2) Uani 1 1 d . . . . .
C9 C 0.2217(9) -0.1413(8) 0.4131(6) 0.099(3) Uani 1 1 d . . . . .
H9 H 0.207428 -0.127271 0.466894 0.119 Uiso 1 1 calc R . . . .
C10 C 0.1867(10) -0.6354(8) 0.2265(7) 0.106(3) Uani 1 1 d . . . . .
O7 O 0.2817(8) -0.4282(7) 0.3687(6) 0.135(2) Uani 1 1 d . U . . .
C11 C 0.3171(9) -0.1023(8) 0.3076(6) 0.101(3) Uani 1 1 d . . . . .
H11 H 0.367557 -0.061439 0.287106 0.122 Uiso 1 1 calc R . . . .
C12 C 0.1156(9) -0.3218(7) 0.2302(6) 0.094(3) Uani 1 1 d . . . . .
C13 C -0.2672(10) -0.7733(8) 0.2487(7) 0.106(3) Uani 1 1 d . . . . .
H13 H -0.251340 -0.780921 0.300571 0.128 Uiso 1 1 calc R . . . .
O8 O 0.1749(7) -0.5645(7) 0.1970(5) 0.123(2) Uani 1 1 d . . . . .
C14 C -0.3413(10) -0.8397(8) 0.1989(8) 0.110(3) Uani 1 1 d . . . . .
H14 H -0.371709 -0.892868 0.218021 0.132 Uiso 1 1 calc R . . . .
C15 C 0.1921(9) -0.7750(7) 0.5675(6) 0.097(3) Uani 1 1 d . . . . .
H15 H 0.151765 -0.768066 0.612737 0.117 Uiso 1 1 calc R . . . .
N1 N 0.4233(10) -0.3397(9) 0.3313(8) 0.135(3) Uani 1 1 d . U . . .
C16 C 0.2495(10) -0.7117(9) 0.1782(7) 0.112(3) Uani 1 1 d . . . . .
C17 C 0.3370(12) -0.3983(12) 0.3225(11) 0.138(3) Uani 1 1 d . U . . .
H17 H 0.312916 -0.422124 0.269543 0.166 Uiso 1 1 calc R . . . .
C18 C -0.2502(10) -0.6872(8) 0.1457(6) 0.108(3) Uani 1 1 d . . . . .
H18 H -0.220449 -0.635369 0.124704 0.129 Uiso 1 1 calc R . . . .
C19 C -0.3255(10) -0.7529(9) 0.1011(7) 0.110(3) Uani 1 1 d . . . . .
H19 H -0.347343 -0.743585 0.050818 0.131 Uiso 1 1 calc R . . . .
C20 C 0.4664(13) -0.2979(12) 0.4142(10) 0.152(3) Uani 1 1 d . U . . .
H20A H 0.411638 -0.310363 0.450662 0.228 Uiso 1 1 calc GR . . . .
H20B H 0.484737 -0.229820 0.419708 0.228 Uiso 1 1 calc GR . . . .
H20C H 0.530624 -0.326525 0.425863 0.228 Uiso 1 1 calc GR . . . .
N2 N -0.3714(7) -0.8322(7) 0.1262(5) 0.101(2) Uani 1 1 d . . . . .
O9 O 0.0824(6) -0.6102(5) 0.5997(4) 0.0944(17) Uani 1 1 d . . . . .
N3 N 0.3039(7) -0.0857(6) 0.3873(5) 0.097(2) Uani 1 1 d . . . . .
N4 N 0.3155(7) 0.1345(6) 0.4891(5) 0.094(2) Uani 1 1 d . . . . .
C21 C 0.3094(9) -0.8053(8) 0.4375(6) 0.099(3) Uani 1 1 d . . . . .
H21 H 0.349069 -0.815318 0.391983 0.119 Uiso 1 1 calc R . . . .
C22 C 0.2567(9) -0.8491(7) 0.5510(6) 0.098(3) Uani 1 1 d . . . . .
H22 H 0.258287 -0.890361 0.586954 0.118 Uiso 1 1 calc R . . . .
C23 C 0.2634(10) -0.7919(8) 0.2058(7) 0.110(3) Uani 1 1 d . . . . .
H23 H 0.232015 -0.804155 0.252044 0.132 Uiso 1 1 calc R . . . .
C24 C 0.2984(14) -0.6970(11) 0.1096(8) 0.141(5) Uani 1 1 d . . . . .
H24 H 0.292148 -0.641623 0.089505 0.169 Uiso 1 1 calc R . . . .
C25 C 0.3570(15) -0.7679(13) 0.0723(9) 0.150(6) Uani 1 1 d . . . . .
H25 H 0.387463 -0.759675 0.024720 0.180 Uiso 1 1 calc R . . . .
N5 N 0.3733(9) -0.8462(8) 0.0985(6) 0.115(3) Uani 1 1 d . . . . .
C26 C 0.3277(11) -0.8565(9) 0.1615(9) 0.127(4) Uani 1 1 d . . . . .
H26 H 0.337295 -0.911941 0.180620 0.152 Uiso 1 1 calc R . . . .
O10 O -0.1570(8) -0.4364(7) 0.1267(5) 0.121(2) Uani 1 1 d . U . . .
O11 O 0.1235(6) -0.4992(7) -0.0051(4) 0.118(2) Uani 1 1 d . . . . .
N27 N -0.1859(9) -0.4629(10) 0.0562(7) 0.137(3) Uani 1 1 d D U . . .
O12 O -0.0033(10) -0.6811(7) 0.0566(7) 0.149(3) Uani 1 1 d . . . . .
N6 N -0.0811(9) -0.8307(7) 0.0097(6) 0.118(3) Uani 1 1 d . . . . .
C28 C -0.0603(15) -0.7386(11) 0.0070(8) 0.135(5) Uani 1 1 d . . . . .
H28 H -0.091400 -0.716938 -0.035631 0.162 Uiso 1 1 calc R . . . .
C29 C -0.1503(16) -0.9001(13) -0.0488(12) 0.171(7) Uani 1 1 d . . . . .
H29A H -0.208857 -0.869794 -0.068242 0.257 Uiso 1 1 calc GR . . . .
H29B H -0.180247 -0.951863 -0.024695 0.257 Uiso 1 1 calc GR . . . .
H29C H -0.107881 -0.924857 -0.092462 0.257 Uiso 1 1 calc GR . . . .
C30 C -0.0290(18) -0.8568(15) 0.0811(11) 0.177(7) Uani 1 1 d . . . . .
H30A H 0.048353 -0.837164 0.083801 0.265 Uiso 1 1 calc GR . . . .
H30B H -0.041883 -0.925061 0.077240 0.265 Uiso 1 1 calc GR . . . .
H30C H -0.059931 -0.825021 0.128287 0.265 Uiso 1 1 calc GR . . . .
Na1 Na -0.1450(4) -0.3966(3) 0.2662(2) 0.1006(11) Uani 1 1 d . . . . .
O13 O -0.3191(11) -0.4632(11) 0.2891(9) 0.182(3) Uani 1 1 d . U . . .
C31 C 0.4814(13) -0.3120(12) 0.2655(10) 0.150(3) Uani 1 1 d . U . . .
H31A H 0.455033 -0.355173 0.216671 0.225 Uiso 1 1 calc GR . . . .
H31B H 0.558306 -0.314843 0.274515 0.225 Uiso 1 1 calc GR . . . .
H31C H 0.469286 -0.247719 0.261659 0.225 Uiso 1 1 calc GR . . . .
O14 O 0.1465(7) -0.3601(6) 0.4945(4) 0.116(2) Uani 1 1 d . . . . .
H14A H 0.217234 -0.356615 0.501532 0.173 Uiso 1 1 d GR . . . .
H14B H 0.117239 -0.373121 0.537180 0.173 Uiso 1 1 d GR . . . .
N7 N -0.1892(16) -0.1486(12) 0.1717(9) 0.175(3) Uani 1 1 d . U . . .
O15 O -0.1325(14) -0.2378(10) 0.2505(7) 0.187(3) Uani 1 1 d . U . . .
C32 C -0.118(2) -0.2027(15) 0.1883(12) 0.188(4) Uani 1 1 d . U . . .
H32 H -0.058798 -0.215195 0.156809 0.226 Uiso 1 1 calc R . . . .
C33 C -0.181(2) -0.1102(15) 0.0977(11) 0.188(4) Uani 1 1 d . U . . .
H33A H -0.152789 -0.043343 0.110678 0.283 Uiso 1 1 calc GR . . . .
H33B H -0.251928 -0.117463 0.070824 0.283 Uiso 1 1 calc GR . . . .
H33C H -0.132168 -0.144733 0.063568 0.283 Uiso 1 1 calc GR . . . .
C34 C -0.243(2) -0.0840(15) 0.2270(12) 0.194(4) Uani 1 1 d . U . . .
H34A H -0.258020 -0.111477 0.273062 0.291 Uiso 1 1 calc GR . . . .
H34B H -0.310266 -0.072707 0.202403 0.291 Uiso 1 1 calc GR . . . .
H34C H -0.196427 -0.024358 0.242986 0.291 Uiso 1 1 calc GR . . . .
N8 N -0.0029(17) -0.9107(13) 0.3453(11) 0.226(5) Uani 1 1 d D U . . .
O16 O 0.0648(16) -0.9718(14) 0.2189(10) 0.242(5) Uani 1 1 d D U . . .
C35 C -0.052(2) -0.8373(17) 0.4053(13) 0.237(5) Uani 1 1 d D U . . .
H35A H -0.128118 -0.857451 0.408003 0.355 Uiso 1 1 d R . . . .
H35B H -0.042608 -0.776131 0.389453 0.355 Uiso 1 1 d R . . . .
H35C H -0.014968 -0.831811 0.456803 0.355 Uiso 1 1 d R . . . .
C36 C 0.016(2) -0.9964(17) 0.3791(11) 0.241(5) Uani 1 1 d D U . . .
H36A H 0.084332 -0.984256 0.410232 0.362 Uiso 1 1 d R . . . .
H36B H 0.018212 -1.050416 0.336202 0.362 Uiso 1 1 d R . . . .
H36C H -0.042488 -1.010226 0.412302 0.362 Uiso 1 1 d R . . . .
C37 C 0.033(2) -0.895(2) 0.2572(13) 0.241(5) Uani 1 1 d D U . . .
H37 H 0.030488 -0.838255 0.238013 0.289 Uiso 1 1 calc R . . . .
N9 N -0.4241(14) -0.5681(13) 0.3373(12) 0.187(4) Uani 1 1 d . U . . .
C38 C -0.336(2) -0.5069(18) 0.3504(17) 0.199(4) Uani 1 1 d . U . . .
H38 H -0.290653 -0.495168 0.396728 0.239 Uiso 1 1 calc R . . . .
C39 C -0.4999(18) -0.6148(17) 0.2791(11) 0.201(4) Uani 1 1 d D U . . .
H39A H -0.503278 -0.578619 0.237396 0.301 Uiso 1 1 calc GR . . . .
H39B H -0.570270 -0.621401 0.301231 0.301 Uiso 1 1 calc GR . . . .
H39C H -0.479659 -0.677224 0.257719 0.301 Uiso 1 1 calc GR . . . .
C40 C -0.4436(18) -0.6172(17) 0.4145(11) 0.202(4) Uani 1 1 d D U . . .
H40A H -0.388682 -0.659144 0.418715 0.303 Uiso 1 1 calc GR . . . .
H40B H -0.514788 -0.653454 0.408611 0.303 Uiso 1 1 calc GR . . . .
H40C H -0.438819 -0.567980 0.461791 0.303 Uiso 1 1 calc GR . . . .
O41 O -0.2921(16) -0.427(2) 0.0357(14) 0.152(3) Uani 0.456(18) 1 d D U P A 2
O42 O -0.3037(12) -0.5012(18) 0.0335(12) 0.152(3) Uani 0.544(18) 1 d D U P A 1
O17 O -0.502(4) -0.450(3) 0.036(2) 0.260(17) Uani 0.5 1 d . U P B -1
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'
I I -0.4742 1.8119 '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'
Na Na 0.0362 0.0249 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Cu1 I1 Cu1 61.78(6) . 2_656
O1 Sr1 O2 63.6(2) . .
O1 Sr1 O4 108.4(2) . .
O1 Sr1 C8 86.3(2) . .
O1 Sr1 C10 85.5(3) . .
O1 Sr1 O8 63.6(2) . .
O1 Sr1 Na1 42.35(17) . .
O1 Sr1 O14 96.7(2) . .
O2 Sr1 C8 23.5(2) . .
O2 Sr1 C10 71.6(2) . .
O2 Sr1 O8 64.9(2) . .
O2 Sr1 Na1 43.40(16) . .
O3 Sr1 O1 170.5(2) . .
O3 Sr1 O2 125.7(2) . .
O3 Sr1 O4 80.2(2) . .
O3 Sr1 O6 78.8(3) . .
O3 Sr1 C8 102.8(3) . .
O3 Sr1 C10 98.9(3) . .
O3 Sr1 O7 93.3(3) . .
O3 Sr1 O8 120.3(2) . .
O3 Sr1 O9 109.8(2) . 2_546
O3 Sr1 Na1 141.86(18) . .
O3 Sr1 O14 74.2(2) . .
O4 Sr1 O2 47.4(2) . .
O4 Sr1 C8 24.0(2) . .
O4 Sr1 C10 89.0(3) . .
O4 Sr1 O8 97.5(2) . .
O4 Sr1 Na1 72.40(18) . .
O6 Sr1 O1 106.4(2) . .
O6 Sr1 O2 78.8(3) . .
O6 Sr1 O4 79.3(3) . .
O6 Sr1 C8 76.2(3) . .
O6 Sr1 C10 21.2(3) . .
O6 Sr1 O7 79.8(3) . .
O6 Sr1 O8 43.1(2) . .
O6 Sr1 O9 154.3(3) . 2_546
O6 Sr1 Na1 120.0(2) . .
O6 Sr1 O14 132.9(3) . .
C8 Sr1 C10 77.8(3) . .
C8 Sr1 O8 79.4(2) . .
C8 Sr1 Na1 57.0(2) . .
C10 Sr1 Na1 106.4(2) . .
O7 Sr1 O1 80.1(3) . .
O7 Sr1 O2 129.8(3) . .
O7 Sr1 O4 158.9(3) . .
O7 Sr1 C8 147.8(3) . .
O7 Sr1 C10 72.1(3) . .
O7 Sr1 O8 68.4(3) . .
O7 Sr1 Na1 121.3(2) . .
O7 Sr1 O14 64.3(3) . .
O8 Sr1 C10 22.0(3) . .
O8 Sr1 Na1 89.66(16) . .
O9 Sr1 O1 69.1(2) 2_546 .
O9 Sr1 O2 76.7(2) 2_546 .
O9 Sr1 O4 78.5(2) 2_546 .
O9 Sr1 C8 78.2(2) 2_546 .
O9 Sr1 C10 145.9(2) 2_546 .
O9 Sr1 O7 122.5(3) 2_546 .
O9 Sr1 O8 128.3(2) 2_546 .
O9 Sr1 Na1 39.57(15) 2_546 .
O9 Sr1 O14 72.4(3) 2_546 .
O14 Sr1 O2 147.9(2) . .
O14 Sr1 O4 131.2(2) . .
O14 Sr1 C8 147.0(3) . .
O14 Sr1 C10 135.1(3) . .
O14 Sr1 O8 131.2(3) . .
O14 Sr1 Na1 104.8(2) . .
O1 Sr2 Sr1 38.94(14) . .
O1 Sr2 C12 24.8(2) . .
O1 Sr2 O11 123.5(2) . 2_545
O1 Sr2 N27 101.3(3) . .
O1 Sr2 Na1 43.86(17) . .
O2 Sr2 Sr1 40.39(15) . .
O2 Sr2 O1 65.0(2) . .
O2 Sr2 C12 89.8(2) . .
O2 Sr2 O11 106.0(2) . 2_545
O2 Sr2 N27 86.9(3) . .
O2 Sr2 Na1 44.99(16) . .
O5 Sr2 Sr1 83.90(17) . .
O5 Sr2 O1 49.0(2) . .
O5 Sr2 O2 113.5(2) . .
O5 Sr2 C12 24.3(2) . .
O5 Sr2 O10 87.8(3) . .
O5 Sr2 O11 103.4(3) . 2_545
O5 Sr2 N27 97.4(3) . .
O5 Sr2 Na1 78.3(2) . .
C12 Sr2 Sr1 60.52(19) . .
C12 Sr2 N27 102.0(3) . .
C12 Sr2 Na1 60.9(2) . .
O8 Sr2 Sr1 50.0(2) . .
O8 Sr2 O1 74.9(3) . .
O8 Sr2 O2 78.4(3) . .
O8 Sr2 O5 90.9(3) . .
O8 Sr2 C12 80.7(3) . .
O8 Sr2 O10 146.0(3) . .
O8 Sr2 O11 99.9(3) . .
O8 Sr2 O11 161.4(3) . 2_545
O8 Sr2 N27 165.1(3) . .
O8 Sr2 O12 82.5(4) . .
O8 Sr2 Na1 106.2(2) . .
O10 Sr2 Sr1 96.12(17) . .
O10 Sr2 O1 78.7(2) . .
O10 Sr2 O2 71.1(2) . .
O10 Sr2 C12 84.4(3) . .
O10 Sr2 O11 48.2(2) . 2_545
O10 Sr2 N27 23.6(3) . .
O10 Sr2 Na1 40.48(18) . .
O11 Sr2 Sr1 142.30(16) 2_545 .
O11 Sr2 Sr1 145.68(18) . .
O11 Sr2 O1 128.0(3) . .
O11 Sr2 O2 166.2(3) . .
O11 Sr2 O5 80.0(3) . .
O11 Sr2 C12 117.0(3) 2_545 .
O11 Sr2 C12 103.5(3) . .
O11 Sr2 O10 113.2(3) . .
O11 Sr2 O11 71.4(3) . 2_545
O11 Sr2 N27 93.7(3) . .
O11 Sr2 N27 24.7(3) 2_545 .
O11 Sr2 Na1 88.62(18) 2_545 .
O11 Sr2 Na1 146.1(2) . .
N27 Sr2 Sr1 118.5(2) . .
N27 Sr2 Na1 63.9(3) . .
O12 Sr2 Sr1 106.4(3) . .
O12 Sr2 O1 145.1(3) . .
O12 Sr2 O2 84.8(3) . .
O12 Sr2 O5 159.0(3) . .
O12 Sr2 C12 163.1(4) . .
O12 Sr2 O10 108.8(3) . .
O12 Sr2 O11 81.5(3) . .
O12 Sr2 O11 79.9(4) . 2_545
O12 Sr2 N27 93.6(4) . .
O12 Sr2 Na1 122.7(3) . .
Na1 Sr2 Sr1 56.20(7) . .
Cu2 I2 Cu2 60.05(5) . 2_435
I1 Cu1 I1 118.22(6) . 2_656
I1 Cu1 Cu1 60.38(7) . 2_656
I1 Cu1 Cu1 57.84(5) 2_656 2_656
N3 Cu1 I1 104.2(2) . 2_656
N3 Cu1 I1 107.9(3) . .
N3 Cu1 Cu1 122.5(3) . 2_656
N4 Cu1 I1 111.6(2) . .
N4 Cu1 I1 109.0(2) . 2_656
N4 Cu1 Cu1 132.4(2) . 2_656
N4 Cu1 N3 104.9(3) . .
I2 Cu2 I2 119.95(5) . 2_435
I2 Cu2 Cu2 60.48(8) . 2_435
Cu2 Cu2 I2 59.48(7) 2_435 2_435
N2 Cu2 I2 108.7(3) . 2_435
N2 Cu2 I2 111.3(3) . .
N2 Cu2 Cu2 133.0(3) . 2_435
N2 Cu2 N5 97.5(4) . 1_455
N5 Cu2 I2 108.4(3) 1_455 .
N5 Cu2 I2 108.7(3) 1_455 2_435
N5 Cu2 Cu2 129.5(3) 1_455 2_435
Sr1 O1 Sr2 101.9(2) . .
C12 O1 Sr1 142.0(7) . .
C12 O1 Sr2 91.2(6) . .
C12 O1 Na1 125.3(7) . .
Na1 O1 Sr1 91.1(2) . .
Na1 O1 Sr2 87.5(2) . .
Sr2 O2 Sr1 101.3(2) . .
C8 O2 Sr1 93.2(5) . .
C8 O2 Sr2 152.3(6) . .
C8 O2 Na1 116.5(6) . .
Na1 O2 Sr1 88.3(2) . .
Na1 O2 Sr2 87.6(2) . .
C2 O3 Sr1 178.2(7) . .
C8 O4 Sr1 94.5(6) . .
C13 C1 C8 122.4(9) . .
C18 C1 C8 122.6(9) . .
C18 C1 C13 115.0(9) . .
O3 C2 C3 118.0(8) . .
O9 C2 O3 124.8(9) . .
O9 C2 C3 117.2(8) . .
C7 C3 C2 121.9(8) . .
C7 C3 C15 116.7(9) . .
C15 C3 C2 121.3(8) . .
C5 C4 C12 119.6(9) . .
C6 C4 C5 118.2(9) . .
C6 C4 C12 121.9(9) . .
C12 O5 Sr2 96.7(6) . .
C10 O6 Sr1 110.4(7) . .
C4 C5 H5 120.9 . .
C9 C5 C4 118.2(9) . .
C9 C5 H5 120.9 . .
C4 C6 H6 119.6 . .
C4 C6 C11 120.7(10) . .
C11 C6 H6 119.6 . .
C3 C7 H7 120.1 . .
C3 C7 C21 119.8(9) . .
C21 C7 H7 120.1 . .
O2 C8 Sr1 63.3(5) . .
O2 C8 O4 124.3(9) . .
O2 C8 C1 117.8(8) . .
O4 C8 Sr1 61.5(5) . .
O4 C8 C1 117.9(9) . .
C1 C8 Sr1 172.6(7) . .
C5 C9 H9 117.9 . .
N3 C9 C5 124.1(9) . .
N3 C9 H9 117.9 . .
O6 C10 Sr1 48.4(5) . .
O6 C10 C16 118.0(11) . .
O8 C10 Sr1 77.5(6) . .
O8 C10 O6 125.8(10) . .
O8 C10 C16 116.2(12) . .
C16 C10 Sr1 165.3(8) . .
C17 O7 Sr1 134.5(11) . .
C6 C11 H11 119.2 . .
N3 C11 C6 121.6(10) . .
N3 C11 H11 119.2 . .
O1 C12 Sr2 64.0(5) . .
O1 C12 C4 118.7(9) . .
C4 C12 Sr2 170.4(8) . .
O5 C12 Sr2 59.0(5) . .
O5 C12 O1 122.5(9) . .
O5 C12 C4 118.8(9) . .
C1 C13 H13 120.0 . .
C14 C13 C1 120.1(10) . .
C14 C13 H13 120.0 . .
Sr2 O8 Sr1 94.1(3) . .
C10 O8 Sr1 80.5(7) . .
C10 O8 Sr2 137.2(8) . .
C13 C14 H14 118.1 . .
N2 C14 C13 123.7(11) . .
N2 C14 H14 118.1 . .
C3 C15 H15 120.3 . .
C3 C15 C22 119.5(9) . .
C22 C15 H15 120.3 . .
C17 N1 C20 117.1(14) . .
C17 N1 C31 123.8(15) . .
C31 N1 C20 119.0(13) . .
C23 C16 C10 119.4(11) . .
C23 C16 C24 119.1(11) . .
C24 C16 C10 121.3(12) . .
O7 C17 N1 132.0(18) . .
O7 C17 H17 114.0 . .
N1 C17 H17 114.0 . .
C1 C18 H18 119.0 . .
C19 C18 C1 121.9(10) . .
C19 C18 H18 119.0 . .
C18 C19 H19 118.5 . .
C18 C19 N2 123.1(10) . .
N2 C19 H19 118.5 . .
N1 C20 H20A 109.5 . .
N1 C20 H20B 109.5 . .
N1 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C14 N2 Cu2 124.0(8) . .
C14 N2 C19 116.0(9) . .
C19 N2 Cu2 119.4(7) . .
C2 O9 Sr1 123.6(6) . 2_546
C2 O9 Na1 137.2(6) . 2_546
Na1 O9 Sr1 96.1(2) 2_546 2_546
C9 N3 Cu1 120.4(7) . .
C9 N3 C11 116.8(9) . .
C11 N3 Cu1 122.7(7) . .
C21 N4 Cu1 122.4(7) 1_565 .
C22 N4 Cu1 121.7(7) 1_565 .
C22 N4 C21 115.7(9) 1_565 1_565
C7 C21 H21 118.4 . .
N4 C21 C7 123.2(9) 1_545 .
N4 C21 H21 118.4 1_545 .
C15 C22 H22 117.5 . .
N4 C22 C15 125.0(10) 1_545 .
N4 C22 H22 117.5 1_545 .
C16 C23 H23 121.6 . .
C16 C23 C26 116.9(12) . .
C26 C23 H23 121.6 . .
C16 C24 H24 121.5 . .
C25 C24 C16 117.0(14) . .
C25 C24 H24 121.5 . .
C24 C25 H25 117.4 . .
N5 C25 C24 125.2(14) . .
N5 C25 H25 117.4 . .
C25 N5 Cu2 119.0(9) . 1_655
C26 N5 Cu2 123.0(10) . 1_655
C26 N5 C25 115.6(11) . .
C23 C26 H26 116.9 . .
N5 C26 C23 126.2(13) . .
N5 C26 H26 116.9 . .
N27 O10 Sr2 97.2(7) . .
N27 O10 Na1 166.5(9) . .
Na1 O10 Sr2 92.9(3) . .
Sr2 O11 Sr2 108.6(3) . 2_545
N27 O11 Sr2 91.5(6) 2_545 2_545
N27 O11 Sr2 146.8(8) 2_545 .
O10 N27 Sr2 59.2(6) . .
O10 N27 O11 122.5(11) . 2_545
O10 N27 O41 112.0(14) . .
O10 N27 O42 118.9(13) . .
O11 N27 Sr2 63.8(6) 2_545 .
O11 N27 O41 124.3(13) 2_545 .
O11 N27 O42 111.1(13) 2_545 .
O41 N27 Sr2 170.6(13) . .
O42 N27 Sr2 144.7(12) . .
C28 O12 Sr2 143.6(11) . .
C28 N6 C29 124.3(13) . .
C28 N6 C30 113.5(13) . .
C29 N6 C30 122.1(14) . .
O12 C28 N6 123.7(14) . .
O12 C28 H28 118.1 . .
N6 C28 H28 118.1 . .
N6 C29 H29A 109.5 . .
N6 C29 H29B 109.5 . .
N6 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N6 C30 H30A 109.5 . .
N6 C30 H30B 109.5 . .
N6 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
Sr2 Na1 Sr1 69.96(9) . .
O1 Na1 Sr1 46.56(17) . .
O1 Na1 Sr2 48.60(16) . .
O1 Na1 O2 69.6(2) . .
O2 Na1 Sr1 48.29(17) . .
O2 Na1 Sr2 47.36(16) . .
O9 Na1 Sr1 44.34(17) 2_546 .
O9 Na1 Sr2 113.8(2) 2_546 .
O9 Na1 O1 76.1(3) 2_546 .
O9 Na1 O2 85.2(2) 2_546 .
O10 Na1 Sr1 115.7(2) . .
O10 Na1 Sr2 46.6(2) . .
O10 Na1 O1 88.5(3) . .
O10 Na1 O2 77.6(3) . .
O10 Na1 O9 160.1(3) . 2_546
O13 Na1 Sr1 111.9(4) . .
O13 Na1 Sr2 124.8(4) . .
O13 Na1 O1 157.5(4) . .
O13 Na1 O2 90.9(4) . .
O13 Na1 O9 91.7(4) . 2_546
O13 Na1 O10 98.4(5) . .
O15 Na1 Sr1 123.9(4) . .
O15 Na1 Sr2 104.5(4) . .
O15 Na1 O1 86.7(5) . .
O15 Na1 O2 151.1(4) . .
O15 Na1 O9 105.4(4) . 2_546
O15 Na1 O10 85.8(4) . .
O15 Na1 O13 115.1(6) . .
C38 O13 Na1 121.3(14) . .
N1 C31 H31A 109.5 . .
N1 C31 H31B 109.5 . .
N1 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
Sr1 O14 H14A 110.4 . .
Sr1 O14 H14B 109.9 . .
H14A O14 H14B 108.5 . .
C32 N7 C33 118.7(19) . .
C32 N7 C34 126.8(18) . .
C34 N7 C33 107.8(16) . .
C32 O15 Na1 129.9(13) . .
N7 C32 H32 122.1 . .
O15 C32 N7 116(2) . .
O15 C32 H32 122.1 . .
N7 C33 H33A 109.5 . .
N7 C33 H33B 109.5 . .
N7 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N7 C34 H34A 109.5 . .
N7 C34 H34B 109.5 . .
N7 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C35 N8 C37 124.5(18) . .
C36 N8 C35 111.0(17) . .
C36 N8 C37 124.3(13) . .
N8 C35 H35A 109.4 . .
N8 C35 H35B 109.7 . .
N8 C35 H35C 109.4 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N8 C36 H36A 109.7 . .
N8 C36 H36B 109.2 . .
N8 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N8 C37 H37 125.3 . .
O16 C37 N8 109(2) . .
O16 C37 H37 125.3 . .
C38 N9 C39 143(2) . .
C38 N9 C40 110(2) . .
C39 N9 C40 106.8(14) . .
O13 C38 H38 124.3 . .
N9 C38 O13 111(2) . .
N9 C38 H38 124.3 . .
N9 C39 H39A 109.5 . .
N9 C39 H39B 109.5 . .
N9 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N9 C40 H40A 109.5 . .
N9 C40 H40B 109.5 . .
N9 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.621(2) .
I1 Cu1 2.691(2) 2_656
Sr1 O1 2.689(7) .
Sr1 O2 2.766(7) .
Sr1 O3 2.477(6) .
Sr1 O4 2.725(8) .
Sr1 O6 2.594(8) .
Sr1 C8 3.091(10) .
Sr1 C10 3.250(11) .
Sr1 O7 2.657(10) .
Sr1 O8 3.217(9) .
Sr1 O9 2.603(6) 2_546
Sr1 Na1 3.703(4) .
Sr1 O14 2.711(7) .
Sr2 O1 2.701(7) .
Sr2 O2 2.649(7) .
Sr2 O5 2.594(8) .
Sr2 C12 3.006(10) .
Sr2 O8 2.460(8) .
Sr2 O10 2.617(9) .
Sr2 O11 2.502(8) .
Sr2 O11 2.714(8) 2_545
Sr2 N27 3.023(11) .
Sr2 O12 2.487(9) .
Sr2 Na1 3.598(4) .
I2 Cu2 2.650(2) 2_435
I2 Cu2 2.624(2) .
Cu1 Cu1 2.728(3) 2_656
Cu1 N3 2.067(8) .
Cu1 N4 2.065(8) .
Cu2 Cu2 2.639(3) 2_435
Cu2 N2 2.087(9) .
Cu2 N5 2.088(10) 1_455
O1 C12 1.262(11) .
O1 Na1 2.495(8) .
O2 C8 1.233(11) .
O2 Na1 2.546(8) .
O3 C2 1.258(11) .
O4 C8 1.261(11) .
C1 C8 1.515(13) .
C1 C13 1.398(14) .
C1 C18 1.372(14) .
C2 C3 1.511(13) .
C2 O9 1.250(11) .
C3 C7 1.374(13) .
C3 C15 1.380(13) .
C4 C5 1.404(13) .
C4 C6 1.368(14) .
C4 C12 1.503(14) .
O5 C12 1.247(12) .
O6 C10 1.252(14) .
C5 H5 0.9300 .
C5 C9 1.358(14) .
C6 H6 0.9300 .
C6 C11 1.372(14) .
C7 H7 0.9300 .
C7 C21 1.390(14) .
C9 H9 0.9300 .
C9 N3 1.357(13) .
C10 O8 1.234(14) .
C10 C16 1.534(15) .
O7 C17 1.174(16) .
C11 H11 0.9300 .
C11 N3 1.358(13) .
C13 H13 0.9300 .
C13 C14 1.380(16) .
C14 H14 0.9300 .
C14 N2 1.313(14) .
C15 H15 0.9300 .
C15 C22 1.383(13) .
N1 C17 1.264(18) .
N1 C20 1.484(19) .
N1 C31 1.450(19) .
C16 C23 1.345(16) .
C16 C24 1.378(18) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C18 C19 1.344(15) .
C19 H19 0.9300 .
C19 N2 1.361(15) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
O9 Na1 2.373(7) 2_546
N4 C21 1.352(13) 1_565
N4 C22 1.303(13) 1_565
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 H23 0.9300 .
C23 C26 1.408(16) .
C24 H24 0.9300 .
C24 C25 1.377(18) .
C25 H25 0.9300 .
C25 N5 1.315(18) .
N5 C26 1.258(16) .
C26 H26 0.9300 .
O10 N27 1.220(13) .
O10 Na1 2.339(9) .
O11 N27 1.266(13) 2_545
N27 O41 1.507(10) .
N27 O42 1.502(10) .
O12 C28 1.203(17) .
N6 C28 1.323(17) .
N6 C29 1.445(18) .
N6 C30 1.487(19) .
C28 H28 0.9300 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
Na1 O13 2.327(14) .
Na1 O15 2.325(14) .
O13 C38 1.33(3) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
O14 H14A 0.8692 .
O14 H14B 0.8678 .
N7 C32 1.29(2) .
N7 C33 1.47(2) .
N7 C34 1.42(2) .
O15 C32 1.27(2) .
C32 H32 0.9300 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
N8 C35 1.510(9) .
N8 C36 1.487(10) .
N8 C37 1.64(3) .
O16 C37 1.28(3) .
C35 H35A 0.9605 .
C35 H35B 0.9600 .
C35 H35C 0.9596 .
C36 H36A 0.9602 .
C36 H36B 0.9601 .
C36 H36C 0.9602 .
C37 H37 0.9300 .
N9 C38 1.30(3) .
N9 C39 1.36(2) .
N9 C40 1.62(3) .
C38 H38 0.9300 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
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
Sr1 O1 C12 Sr2 111.3(9) . . . .
Sr1 O1 C12 C4 -58.4(14) . . . .
Sr1 O1 C12 O5 119.1(11) . . . .
Sr1 O2 C8 O4 8.5(11) . . . .
Sr1 O2 C8 C1 -171.7(8) . . . .
Sr1 O4 C8 O2 -8.6(11) . . . .
Sr1 O4 C8 C1 171.6(8) . . . .
Sr1 O6 C10 O8 -5.9(16) . . . .
Sr1 O6 C10 C16 173.0(8) . . . .
Sr1 C10 O8 Sr2 -85.7(9) . . . .
Sr1 C10 C16 C23 23(4) . . . .
Sr1 C10 C16 C24 -152(3) . . . .
Sr1 O7 C17 N1 154.5(14) . . . .
Sr2 O1 C12 C4 -169.7(9) . . . .
Sr2 O1 C12 O5 7.8(11) . . . .
Sr2 O2 C8 Sr1 121.8(14) . . . .
Sr2 O2 C8 O4 130.3(11) . . . .
Sr2 O2 C8 C1 -49.9(18) . . . .
Sr2 O5 C12 O1 -8.2(12) . . . .
Sr2 O5 C12 C4 169.3(8) . . . .
Sr2 O10 N27 O11 -7.9(14) . . . 2_545
Sr2 O10 N27 O41 -176.2(15) . . . .
Sr2 O10 N27 O42 139.1(14) . . . .
Sr2 O12 C28 N6 -152.4(12) . . . .
Cu2 N5 C26 C23 161.3(11) 1_655 . . .
O3 C2 C3 C7 9.4(14) . . . .
O3 C2 C3 C15 -168.5(10) . . . .
O3 C2 O9 Sr1 15.8(14) . . . 2_546
O3 C2 O9 Na1 -139.1(8) . . . 2_546
C1 C13 C14 N2 -2.8(19) . . . .
C1 C18 C19 N2 -2(2) . . . .
C2 C3 C7 C21 179.4(10) . . . .
C2 C3 C15 C22 -179.5(10) . . . .
C3 C2 O9 Sr1 -165.3(6) . . . 2_546
C3 C2 O9 Na1 39.8(14) . . . 2_546
C3 C7 C21 N4 0.8(17) . . . 1_545
C3 C15 C22 N4 -0.6(18) . . . 1_545
C4 C5 C9 N3 -2.8(17) . . . .
C4 C6 C11 N3 5.3(18) . . . .
O6 C10 O8 Sr1 4.5(12) . . . .
O6 C10 O8 Sr2 -81.2(16) . . . .
O6 C10 C16 C23 2.5(18) . . . .
O6 C10 C16 C24 -173.1(14) . . . .
C5 C4 C6 C11 -2.4(17) . . . .
C5 C4 C12 O1 -7.7(15) . . . .
C5 C4 C12 O5 174.7(10) . . . .
C5 C9 N3 Cu1 -174.2(8) . . . .
C5 C9 N3 C11 5.4(16) . . . .
C6 C4 C5 C9 1.1(16) . . . .
C6 C4 C12 O1 165.6(10) . . . .
C6 C4 C12 O5 -11.9(17) . . . .
C6 C11 N3 Cu1 173.0(9) . . . .
C6 C11 N3 C9 -6.5(16) . . . .
C7 C3 C15 C22 2.5(16) . . . .
C8 C1 C13 C14 -175.3(10) . . . .
C8 C1 C18 C19 177.4(11) . . . .
C10 C16 C23 C26 -176.0(11) . . . .
C10 C16 C24 C25 177.2(14) . . . .
C12 C4 C5 C9 174.7(10) . . . .
C12 C4 C6 C11 -175.9(10) . . . .
C13 C1 C8 O2 172.7(10) . . . .
C13 C1 C8 O4 -7.5(15) . . . .
C13 C1 C18 C19 -1.7(18) . . . .
C13 C14 N2 Cu2 -171.6(9) . . . .
C13 C14 N2 C19 -0.6(18) . . . .
O8 C10 C16 C23 -178.5(12) . . . .
O8 C10 C16 C24 5.9(18) . . . .
C15 C3 C7 C21 -2.6(15) . . . .
C16 C10 O8 Sr1 -174.4(10) . . . .
C16 C10 O8 Sr2 99.9(13) . . . .
C16 C23 C26 N5 0(2) . . . .
C16 C24 C25 N5 -3(3) . . . .
C18 C1 C8 O2 -6.3(16) . . . .
C18 C1 C8 O4 173.4(11) . . . .
C18 C1 C13 C14 3.8(17) . . . .
C18 C19 N2 Cu2 174.3(10) . . . .
C18 C19 N2 C14 2.9(18) . . . .
C20 N1 C17 O7 0(3) . . . .
O9 C2 C3 C7 -169.6(9) . . . .
O9 C2 C3 C15 12.5(14) . . . .
C23 C16 C24 C25 2(2) . . . .
C24 C16 C23 C26 0(2) . . . .
C24 C25 N5 Cu2 -160.6(15) . . . 1_655
C24 C25 N5 C26 2(3) . . . .
C25 N5 C26 C23 -1(2) . . . .
C29 N6 C28 O12 179.2(16) . . . .
C30 N6 C28 O12 1(2) . . . .
Na1 O1 C12 Sr2 -87.8(5) . . . .
Na1 O1 C12 C4 102.5(10) . . . .
Na1 O1 C12 O5 -80.0(13) . . . .
Na1 O2 C8 Sr1 -89.7(4) . . . .
Na1 O2 C8 O4 -81.2(11) . . . .
Na1 O2 C8 C1 98.6(9) . . . .
Na1 O10 N27 Sr2 -139(4) . . . .
Na1 O10 N27 O11 -147(3) . . . 2_545
Na1 O10 N27 O41 45(4) . . . .
Na1 O10 N27 O42 0(5) . . . .
Na1 O13 C38 N9 -156.1(14) . . . .
Na1 O15 C32 N7 125.9(19) . . . .
C31 N1 C17 O7 179.3(17) . . . .
C33 N7 C32 O15 -176.4(18) . . . .
C34 N7 C32 O15 36(4) . . . .
C35 N8 C37 O16 -176(2) . . . .
C36 N8 C37 O16 9(4) . . . .
C39 N9 C38 O13 13(4) . . . .
C40 N9 C38 O13 -178.3(17) . . . .

_cod_database_fobs_code 1561018
